NAME	MZ	RT	Adduct	InChIKey	Formula	SMILES	Ontology	CCS
ATP|C00002	508.0030456	-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	199.8709174
ATP|C00002	489.9924456	-1	[M+H-H2O]+	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	198.0471054
ATP|C00002	529.9850456	-1	[M+Na]+	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	202.0032503
ATP|C00002	525.0296456	-1	[M+NH4]+	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	201.5315561
NAD+|C00003	665.1242471	-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	232.0547268
NAD+|C00003	647.1136471	-1	[M+H-H2O]+	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	231.3667685
NAD+|C00003	687.1062471	-1	[M+Na]+	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	232.8103363
NAD+|C00003	682.1508471	-1	[M+NH4]+	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	232.6480459
NADH|C00004	666.1320721	-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	231.9372774
NADH|C00004	648.1214721	-1	[M+H-H2O]+	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	231.2731867
NADH|C00004	688.1140721	-1	[M+Na]+	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	232.6637718
NADH|C00004	683.1586721	-1	[M+NH4]+	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	232.5080428
NADPH|C00005	746.0984026	-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	238.9584656
NADPH|C00005	728.0878026	-1	[M+H-H2O]+	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	238.691859
NADPH|C00005	768.0804026	-1	[M+Na]+	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	239.2044807
NADPH|C00005	763.1250026	-1	[M+NH4]+	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	239.1566084
NADP+|C00006	745.0905776	-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	239.1422058
NADP+|C00006	727.0799776	-1	[M+H-H2O]+	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	238.8532699
NADP+|C00006	767.0725776	-1	[M+Na]+	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	239.4154227
NADP+|C00006	762.1171776	-1	[M+NH4]+	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	239.3614237
ADP|C00008	428.0367151	-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	188.9634814
ADP|C00008	410.0261151	-1	[M+H-H2O]+	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	186.5841648
ADP|C00008	450.0187151	-1	[M+Na]+	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	191.7725585
ADP|C00008	445.0633151	-1	[M+NH4]+	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	191.1484425
Orthophosphate|C00009	98.98419523	-1	[M+H]+	NBIIXXVUZAFLBC-UHFFFAOYSA-N	H3O4P	OP(=O)(O)O	Non-metal phosphates	117.5007743
Orthophosphate|C00009	80.97359523	-1	[M+H-H2O]+	NBIIXXVUZAFLBC-UHFFFAOYSA-N	H3O4P	OP(=O)(O)O	Non-metal phosphates	113.1551591
Orthophosphate|C00009	120.9661952	-1	[M+Na]+	NBIIXXVUZAFLBC-UHFFFAOYSA-N	H3O4P	OP(=O)(O)O	Non-metal phosphates	122.7314796
Orthophosphate|C00009	116.0107952	-1	[M+NH4]+	NBIIXXVUZAFLBC-UHFFFAOYSA-N	H3O4P	OP(=O)(O)O	Non-metal phosphates	121.5594318
CoA|C00010	768.1225093	-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	242.5571288
CoA|C00010	750.1119093	-1	[M+H-H2O]+	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	242.5478154
CoA|C00010	790.1045093	-1	[M+Na]+	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	242.4951227
CoA|C00010	785.1491093	-1	[M+NH4]+	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	242.5161065
Diphosphate|C00013	178.9505258	-1	[M+H]+	XPPKVPWEQAFLFU-UHFFFAOYSA-N	H4O7P2	OP(=O)(O)OP(=O)(O)O	Non-metal pyrophosphates	140.4408131
Diphosphate|C00013	160.9399258	-1	[M+H-H2O]+	XPPKVPWEQAFLFU-UHFFFAOYSA-N	H4O7P2	OP(=O)(O)OP(=O)(O)O	Non-metal pyrophosphates	136.6259652
Diphosphate|C00013	200.9325258	-1	[M+Na]+	XPPKVPWEQAFLFU-UHFFFAOYSA-N	H4O7P2	OP(=O)(O)OP(=O)(O)O	Non-metal pyrophosphates	145.0128169
Diphosphate|C00013	195.9771258	-1	[M+NH4]+	XPPKVPWEQAFLFU-UHFFFAOYSA-N	H4O7P2	OP(=O)(O)OP(=O)(O)O	Non-metal pyrophosphates	143.9902903
UDP|C00015	405.0094973	-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	182.0164005
UDP|C00015	386.9988973	-1	[M+H-H2O]+	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	179.4470723
UDP|C00015	426.9914973	-1	[M+Na]+	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	185.0573866
UDP|C00015	422.0360973	-1	[M+NH4]+	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	184.3809968
FAD|C00016	786.1644349	-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	249.184571
FAD|C00016	768.1538349	-1	[M+H-H2O]+	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	249.134086
FAD|C00016	808.1464349	-1	[M+Na]+	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	249.1720831
FAD|C00016	803.1910349	-1	[M+NH4]+	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	249.1819743
Pyridoxal phosphate|C00018	248.0318738	-1	[M+H]+	NGVDGCNFYWLIFO-UHFFFAOYSA-N	C8H10NO6P	CC1=NC=C(C(=C1O)C=O)COP(=O)(O)O	Pyridoxals and derivatives	152.9079813
Pyridoxal phosphate|C00018	230.0212738	-1	[M+H-H2O]+	NGVDGCNFYWLIFO-UHFFFAOYSA-N	C8H10NO6P	CC1=NC=C(C(=C1O)C=O)COP(=O)(O)O	Pyridoxals and derivatives	149.150946
Pyridoxal phosphate|C00018	270.0138738	-1	[M+Na]+	NGVDGCNFYWLIFO-UHFFFAOYSA-N	C8H10NO6P	CC1=NC=C(C(=C1O)C=O)COP(=O)(O)O	Pyridoxals and derivatives	157.4024919
Pyridoxal phosphate|C00018	265.0584738	-1	[M+NH4]+	NGVDGCNFYWLIFO-UHFFFAOYSA-N	C8H10NO6P	CC1=NC=C(C(=C1O)C=O)COP(=O)(O)O	Pyridoxals and derivatives	156.3980929
S-Adenosyl-L-methionine|C00019	399.144539	-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	188.3760591
S-Adenosyl-L-methionine|C00019	381.133939	-1	[M+H-H2O]+	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	186.178595
S-Adenosyl-L-methionine|C00019	421.126539	-1	[M+Na]+	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	190.9664963
S-Adenosyl-L-methionine|C00019	416.171139	-1	[M+NH4]+	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	190.3913488
AMP|C00020	348.0703845	-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	176.3248522
AMP|C00020	330.0597845	-1	[M+H-H2O]+	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	173.3510001
AMP|C00020	370.0523845	-1	[M+Na]+	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	179.8598843
AMP|C00020	365.0969845	-1	[M+NH4]+	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	179.0721029
S-Adenosyl-L-homocysteine|C00021	385.1288889	-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	185.0018082
S-Adenosyl-L-homocysteine|C00021	367.1182889	-1	[M+H-H2O]+	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	182.6270801
S-Adenosyl-L-homocysteine|C00021	407.1108889	-1	[M+Na]+	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	187.8073951
S-Adenosyl-L-homocysteine|C00021	402.1554889	-1	[M+NH4]+	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	187.1838664
Pyruvate|C00022	89.02334402	-1	[M+H]+	LCTONWCANYUPML-UHFFFAOYSA-N	C3H4O3	CC(=O)C(=O)O	Alpha-keto acids and derivatives	124.2962079
Pyruvate|C00022	71.01274402	-1	[M+H-H2O]+	LCTONWCANYUPML-UHFFFAOYSA-N	C3H4O3	CC(=O)C(=O)O	Alpha-keto acids and derivatives	119.8711333
Pyruvate|C00022	111.005344	-1	[M+Na]+	LCTONWCANYUPML-UHFFFAOYSA-N	C3H4O3	CC(=O)C(=O)O	Alpha-keto acids and derivatives	129.6201683
Pyruvate|C00022	106.049944	-1	[M+NH4]+	LCTONWCANYUPML-UHFFFAOYSA-N	C3H4O3	CC(=O)C(=O)O	Alpha-keto acids and derivatives	128.4274581
Acetyl-CoA|C00024	810.1330739	-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	249.8867385
Acetyl-CoA|C00024	792.1224739	-1	[M+H-H2O]+	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	250.0990666
Acetyl-CoA|C00024	832.1150739	-1	[M+Na]+	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	249.5591495
Acetyl-CoA|C00024	827.1596739	-1	[M+NH4]+	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	249.6395255
L-Glutamate|C00025	148.0604578	-1	[M+H]+	WHUUTDBJXJRKMK-VKHMYHEASA-N	C5H9NO4	C(CC(=O)O)[C@@H](C(=O)O)N	Glutamic acid and derivatives	133.8304247
L-Glutamate|C00025	130.0498578	-1	[M+H-H2O]+	WHUUTDBJXJRKMK-VKHMYHEASA-N	C5H9NO4	C(CC(=O)O)[C@@H](C(=O)O)N	Glutamic acid and derivatives	129.8144077
L-Glutamate|C00025	170.0424578	-1	[M+Na]+	WHUUTDBJXJRKMK-VKHMYHEASA-N	C5H9NO4	C(CC(=O)O)[C@@H](C(=O)O)N	Glutamic acid and derivatives	138.6494
L-Glutamate|C00025	165.0870578	-1	[M+NH4]+	WHUUTDBJXJRKMK-VKHMYHEASA-N	C5H9NO4	C(CC(=O)O)[C@@H](C(=O)O)N	Glutamic acid and derivatives	137.5710659
2-Oxoglutarate|C00026	147.0288233	-1	[M+H]+	KPGXRSRHYNQIFN-UHFFFAOYSA-N	C5H6O5	C(CC(=O)O)C(=O)C(=O)O	Gamma-keto acids and derivatives	132.7492818
2-Oxoglutarate|C00026	129.0182233	-1	[M+H-H2O]+	KPGXRSRHYNQIFN-UHFFFAOYSA-N	C5H6O5	C(CC(=O)O)C(=O)C(=O)O	Gamma-keto acids and derivatives	128.6924491
2-Oxoglutarate|C00026	169.0108233	-1	[M+Na]+	KPGXRSRHYNQIFN-UHFFFAOYSA-N	C5H6O5	C(CC(=O)O)C(=O)C(=O)O	Gamma-keto acids and derivatives	137.6182673
2-Oxoglutarate|C00026	164.0554233	-1	[M+NH4]+	KPGXRSRHYNQIFN-UHFFFAOYSA-N	C5H6O5	C(CC(=O)O)C(=O)C(=O)O	Gamma-keto acids and derivatives	136.5286417
UDP-glucose|C00029	567.0623208	-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	213.5858729
UDP-glucose|C00029	549.0517208	-1	[M+H-H2O]+	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	212.1170483
UDP-glucose|C00029	589.0443208	-1	[M+Na]+	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	215.2867884
UDP-glucose|C00029	584.0889208	-1	[M+NH4]+	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	214.9121607
D-Glucose|C00031	181.0706882	-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	141.0453848
D-Glucose|C00031	163.0600882	-1	[M+H-H2O]+	WQZGKKKJIJFFOK-GASJEMHNSA-N	C6H12O6	C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)O	Hexoses	136.7664956
D-Glucose|C00031	203.0526882	-1	[M+Na]+	WQZGKKKJIJFFOK-GASJEMHNSA-N	C6H12O6	C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)O	Hexoses	146.1799732
D-Glucose|C00031	198.0972882	-1	[M+NH4]+	WQZGKKKJIJFFOK-GASJEMHNSA-N	C6H12O6	C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)O	Hexoses	145.0309944
Heme|C00032	617.1845933	-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	241.0670805
Heme|C00032	599.1739933	-1	[M+H-H2O]+	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	239.4546214
Heme|C00032	639.1665933	-1	[M+Na]+	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	242.9538027
Heme|C00032	634.2111933	-1	[M+NH4]+	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	242.5362823
Acetate|C00033	61.0284294	-1	[M+H]+	QTBSBXVTEAMEQO-UHFFFAOYSA-N	C2H4O2	CC(=O)O	Carboxylic acids	121.7339391
Acetate|C00033	43.0178294	-1	[M+H-H2O]+	QTBSBXVTEAMEQO-UHFFFAOYSA-N	C2H4O2	CC(=O)O	Carboxylic acids	117.1722699
Acetate|C00033	83.0104294	-1	[M+Na]+	QTBSBXVTEAMEQO-UHFFFAOYSA-N	C2H4O2	CC(=O)O	Carboxylic acids	127.2288871
Acetate|C00033	78.0550294	-1	[M+NH4]+	QTBSBXVTEAMEQO-UHFFFAOYSA-N	C2H4O2	CC(=O)O	Carboxylic acids	125.9972255
GDP|C00035	444.0316297	-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	190.1772625
GDP|C00035	426.0210297	-1	[M+H-H2O]+	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	187.8821691
GDP|C00035	466.0136297	-1	[M+Na]+	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	192.8836208
GDP|C00035	461.0582297	-1	[M+NH4]+	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	192.2826505
Oxaloacetate|C00036	133.0131733	-1	[M+H]+	KHPXUQMNIQBQEV-UHFFFAOYSA-N	C4H4O5	C(C(=O)C(=O)O)C(=O)O	Short-chain keto acids and derivatives	130.2812267
Oxaloacetate|C00036	115.0025733	-1	[M+H-H2O]+	KHPXUQMNIQBQEV-UHFFFAOYSA-N	C4H4O5	C(C(=O)C(=O)O)C(=O)O	Short-chain keto acids and derivatives	126.1235683
Oxaloacetate|C00036	154.9951733	-1	[M+Na]+	KHPXUQMNIQBQEV-UHFFFAOYSA-N	C4H4O5	C(C(=O)C(=O)O)C(=O)O	Short-chain keto acids and derivatives	135.2744306
Oxaloacetate|C00036	150.0397733	-1	[M+NH4]+	KHPXUQMNIQBQEV-UHFFFAOYSA-N	C4H4O5	C(C(=O)C(=O)O)C(=O)O	Short-chain keto acids and derivatives	134.1566942
Glycine|C00037	76.03932844	-1	[M+H]+	DHMQDGOQFOQNFH-UHFFFAOYSA-N	C2H5NO2	C(C(=O)O)N	Alpha amino acids	122.9252366
Glycine|C00037	58.02872844	-1	[M+H-H2O]+	DHMQDGOQFOQNFH-UHFFFAOYSA-N	C2H5NO2	C(C(=O)O)N	Alpha amino acids	118.4542577
Glycine|C00037	98.02132844	-1	[M+Na]+	DHMQDGOQFOQNFH-UHFFFAOYSA-N	C2H5NO2	C(C(=O)O)N	Alpha amino acids	128.307043
Glycine|C00037	93.06592844	-1	[M+NH4]+	DHMQDGOQFOQNFH-UHFFFAOYSA-N	C2H5NO2	C(C(=O)O)N	Alpha amino acids	127.1011197
Zinc cation|C00038	64.9364422	-1	[M+H]+	PTFCDOFLOPIGGS-UHFFFAOYSA-N	Zn	[Zn+2]	NA	137.844282
Zinc cation|C00038	46.9258422	-1	[M+H-H2O]+	PTFCDOFLOPIGGS-UHFFFAOYSA-N	Zn	[Zn+2]	NA	133.5189751
Zinc cation|C00038	86.9184422	-1	[M+Na]+	PTFCDOFLOPIGGS-UHFFFAOYSA-N	Zn	[Zn+2]	NA	143.0623432
Zinc cation|C00038	81.9630422	-1	[M+NH4]+	PTFCDOFLOPIGGS-UHFFFAOYSA-N	Zn	[Zn+2]	NA	141.8919816
L-Alanine|C00041	90.05497852	-1	[M+H]+	QNAYBMKLOCPYGJ-REOHCLBHSA-N	C3H7NO2	C[C@@H](C(=O)O)N	Alanine and derivatives	125.589218
L-Alanine|C00041	72.04437852	-1	[M+H-H2O]+	QNAYBMKLOCPYGJ-REOHCLBHSA-N	C3H7NO2	C[C@@H](C(=O)O)N	Alanine and derivatives	121.212929
L-Alanine|C00041	112.0369785	-1	[M+Na]+	QNAYBMKLOCPYGJ-REOHCLBHSA-N	C3H7NO2	C[C@@H](C(=O)O)N	Alanine and derivatives	130.8532997
L-Alanine|C00041	107.0815785	-1	[M+NH4]+	QNAYBMKLOCPYGJ-REOHCLBHSA-N	C3H7NO2	C[C@@H](C(=O)O)N	Alanine and derivatives	129.6741191
Succinate|C00042	119.0339087	-1	[M+H]+	KDYFGRWQOYBRFD-UHFFFAOYSA-N	C4H6O4	C(CC(=O)O)C(=O)O	Dicarboxylic acids and derivatives	128.0671981
Succinate|C00042	101.0233087	-1	[M+H-H2O]+	KDYFGRWQOYBRFD-UHFFFAOYSA-N	C4H6O4	C(CC(=O)O)C(=O)O	Dicarboxylic acids and derivatives	123.8445232
Succinate|C00042	141.0159087	-1	[M+Na]+	KDYFGRWQOYBRFD-UHFFFAOYSA-N	C4H6O4	C(CC(=O)O)C(=O)O	Dicarboxylic acids and derivatives	133.1410576
Succinate|C00042	136.0605087	-1	[M+NH4]+	KDYFGRWQOYBRFD-UHFFFAOYSA-N	C4H6O4	C(CC(=O)O)C(=O)O	Dicarboxylic acids and derivatives	132.0050162
UDP-N-acetyl-alpha-D-glucosamine|C00043	608.0888699	-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	220.759071
UDP-N-acetyl-alpha-D-glucosamine|C00043	590.0782699	-1	[M+H-H2O]+	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	219.5805031
UDP-N-acetyl-alpha-D-glucosamine|C00043	630.0708699	-1	[M+Na]+	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	222.1081295
UDP-N-acetyl-alpha-D-glucosamine|C00043	625.1154699	-1	[M+NH4]+	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	221.8125823
GTP|C00044	523.9979602	-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	200.8377111
GTP|C00044	505.9873602	-1	[M+H-H2O]+	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	199.0903783
GTP|C00044	545.9799602	-1	[M+Na]+	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	202.8769979
GTP|C00044	541.0245602	-1	[M+NH4]+	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	202.4262479
L-Lysine|C00047	147.1128278	-1	[M+H]+	KDXKERNSBIXSRK-YFKPBYRVSA-N	C6H14N2O2	C(CCN)C[C@@H](C(=O)O)N	D-alpha-amino acids	133.2004543
L-Lysine|C00047	129.1022278	-1	[M+H-H2O]+	KDXKERNSBIXSRK-YFKPBYRVSA-N	C6H14N2O2	C(CCN)C[C@@H](C(=O)O)N	D-alpha-amino acids	129.2133215
L-Lysine|C00047	169.0948278	-1	[M+Na]+	KDXKERNSBIXSRK-YFKPBYRVSA-N	C6H14N2O2	C(CCN)C[C@@H](C(=O)O)N	D-alpha-amino acids	137.9843314
L-Lysine|C00047	164.1394278	-1	[M+NH4]+	KDXKERNSBIXSRK-YFKPBYRVSA-N	C6H14N2O2	C(CCN)C[C@@H](C(=O)O)N	D-alpha-amino acids	136.913894
Glyoxylate|C00048	75.00769394	-1	[M+H]+	HHLFWLYXYJOTON-UHFFFAOYSA-N	C2H2O3	C(=O)C(=O)O	Carboxylic acids	123.1721845
Glyoxylate|C00048	56.99709394	-1	[M+H-H2O]+	HHLFWLYXYJOTON-UHFFFAOYSA-N	C2H2O3	C(=O)C(=O)O	Carboxylic acids	118.6769848
Glyoxylate|C00048	96.98969394	-1	[M+Na]+	HHLFWLYXYJOTON-UHFFFAOYSA-N	C2H2O3	C(=O)C(=O)O	Carboxylic acids	128.5837024
Glyoxylate|C00048	92.03429394	-1	[M+NH4]+	HHLFWLYXYJOTON-UHFFFAOYSA-N	C2H2O3	C(=O)C(=O)O	Carboxylic acids	127.3710674
L-Aspartate|C00049	134.0448078	-1	[M+H]+	CKLJMWTZIZZHCS-REOHCLBHSA-N	C4H7NO4	C([C@@H](C(=O)O)N)C(=O)O	Aspartic acid and derivatives	131.6651638
L-Aspartate|C00049	116.0342078	-1	[M+H-H2O]+	CKLJMWTZIZZHCS-REOHCLBHSA-N	C4H7NO4	C([C@@H](C(=O)O)N)C(=O)O	Aspartic acid and derivatives	127.5541533
L-Aspartate|C00049	156.0268078	-1	[M+Na]+	CKLJMWTZIZZHCS-REOHCLBHSA-N	C4H7NO4	C([C@@H](C(=O)O)N)C(=O)O	Aspartic acid and derivatives	136.6011655
L-Aspartate|C00049	151.0714078	-1	[M+NH4]+	CKLJMWTZIZZHCS-REOHCLBHSA-N	C4H7NO4	C([C@@H](C(=O)O)N)C(=O)O	Aspartic acid and derivatives	135.4963489
Glutathione|C00051	308.0911064	-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	164.3091542
Glutathione|C00051	290.0805064	-1	[M+H-H2O]+	RWSXRVCMGQZWBV-WDSKDSINSA-N	C10H17N3O6S	C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N	Peptides	161.5406529
Glutathione|C00051	330.0731064	-1	[M+Na]+	RWSXRVCMGQZWBV-WDSKDSINSA-N	C10H17N3O6S	C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N	Peptides	167.5987797
Glutathione|C00051	325.1177064	-1	[M+NH4]+	RWSXRVCMGQZWBV-WDSKDSINSA-N	C10H17N3O6S	C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N	Peptides	166.8658181
3'-Phosphoadenylyl sulfate|C00053	507.9935299	-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	199.8577169
3'-Phosphoadenylyl sulfate|C00053	489.9829299	-1	[M+H-H2O]+	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	197.9806038
3'-Phosphoadenylyl sulfate|C00053	529.9755299	-1	[M+Na]+	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	202.0547101
3'-Phosphoadenylyl sulfate|C00053	525.0201299	-1	[M+NH4]+	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	201.5684783
Adenosine 3',5'-bisphosphate|C00054	428.0367151	-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	189.1837318
Adenosine 3',5'-bisphosphate|C00054	410.0261151	-1	[M+H-H2O]+	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	186.764062
Adenosine 3',5'-bisphosphate|C00054	450.0187151	-1	[M+Na]+	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	192.0418928
Adenosine 3',5'-bisphosphate|C00054	445.0633151	-1	[M+NH4]+	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	191.4067286
CMP|C00055	324.0591512	-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	170.2659019
CMP|C00055	306.0485512	-1	[M+H-H2O]+	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	167.1253745
CMP|C00055	346.0411512	-1	[M+Na]+	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	174.0048633
CMP|C00055	341.0857512	-1	[M+NH4]+	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	173.1710671
Sulfate|C00059	98.97467956	-1	[M+H]+	QAOWNCQODCNURD-UHFFFAOYSA-N	H2O4S	OS(=O)(=O)O	Non-metal sulfates	117.1795507
Sulfate|C00059	80.96407956	-1	[M+H-H2O]+	QAOWNCQODCNURD-UHFFFAOYSA-N	H2O4S	OS(=O)(=O)O	Non-metal sulfates	112.8234093
Sulfate|C00059	120.9566796	-1	[M+Na]+	QAOWNCQODCNURD-UHFFFAOYSA-N	H2O4S	OS(=O)(=O)O	Non-metal sulfates	122.423167
Sulfate|C00059	116.0012796	-1	[M+NH4]+	QAOWNCQODCNURD-UHFFFAOYSA-N	H2O4S	OS(=O)(=O)O	Non-metal sulfates	121.2482028
FMN|C00061	457.1119151	-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	198.8494728
FMN|C00061	439.1013151	-1	[M+H-H2O]+	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	196.8000674
FMN|C00061	479.0939151	-1	[M+Na]+	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	201.2582145
FMN|C00061	474.1385151	-1	[M+NH4]+	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	200.7241145
L-Arginine|C00062	175.1189758	-1	[M+H]+	ODKSFYDXXFIFQN-BYPYZUCNSA-N	C6H14N4O2	C(C[C@@H](C(=O)O)N)CN=C(N)N	L-alpha-amino acids	138.7372508
L-Arginine|C00062	157.1083758	-1	[M+H-H2O]+	ODKSFYDXXFIFQN-BYPYZUCNSA-N	C6H14N4O2	C(C[C@@H](C(=O)O)N)CN=C(N)N	L-alpha-amino acids	134.9619179
L-Arginine|C00062	197.1009758	-1	[M+Na]+	ODKSFYDXXFIFQN-BYPYZUCNSA-N	C6H14N4O2	C(C[C@@H](C(=O)O)N)CN=C(N)N	L-alpha-amino acids	143.2607386
L-Arginine|C00062	192.1455758	-1	[M+NH4]+	ODKSFYDXXFIFQN-BYPYZUCNSA-N	C6H14N4O2	C(C[C@@H](C(=O)O)N)CN=C(N)N	L-alpha-amino acids	142.2491756
CTP|C00063	483.9918122	-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	194.4755732
CTP|C00063	465.9812122	-1	[M+H-H2O]+	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	192.4887889
CTP|C00063	505.9738122	-1	[M+Na]+	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	196.8064105
CTP|C00063	501.0184122	-1	[M+NH4]+	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	196.290011
L-Glutamine|C00064	147.0764423	-1	[M+H]+	ZDXPYRJPNDTMRX-VKHMYHEASA-N	C5H10N2O3	C(CC(=O)N)[C@@H](C(=O)O)N	Alpha amino acids	133.3930065
L-Glutamine|C00064	129.0658423	-1	[M+H-H2O]+	ZDXPYRJPNDTMRX-VKHMYHEASA-N	C5H10N2O3	C(CC(=O)N)[C@@H](C(=O)O)N	Alpha amino acids	129.3779222
L-Glutamine|C00064	169.0584423	-1	[M+Na]+	ZDXPYRJPNDTMRX-VKHMYHEASA-N	C5H10N2O3	C(CC(=O)N)[C@@H](C(=O)O)N	Alpha amino acids	138.2109266
L-Glutamine|C00064	164.1030423	-1	[M+NH4]+	ZDXPYRJPNDTMRX-VKHMYHEASA-N	C5H10N2O3	C(CC(=O)N)[C@@H](C(=O)O)N	Alpha amino acids	137.1328225
L-Serine|C00065	106.0498931	-1	[M+H]+	MTCFGRXMJLQNBG-REOHCLBHSA-N	C3H7NO3	C([C@@H](C(=O)O)N)O	Serine and derivatives	127.6055277
L-Serine|C00065	88.0392931	-1	[M+H-H2O]+	MTCFGRXMJLQNBG-REOHCLBHSA-N	C3H7NO3	C([C@@H](C(=O)O)N)O	Serine and derivatives	123.3256984
L-Serine|C00065	128.0318931	-1	[M+Na]+	MTCFGRXMJLQNBG-REOHCLBHSA-N	C3H7NO3	C([C@@H](C(=O)O)N)O	Serine and derivatives	132.7501607
L-Serine|C00065	123.0764931	-1	[M+NH4]+	MTCFGRXMJLQNBG-REOHCLBHSA-N	C3H7NO3	C([C@@H](C(=O)O)N)O	Serine and derivatives	131.5980694
Thiamin diphosphate|C00068	426.0522684	-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	189.3548144
Thiamin diphosphate|C00068	408.0416684	-1	[M+H-H2O]+	AYEKOFBPNLCAJY-UHFFFAOYSA-O	C12H19N4O7P2S	CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)O	Thiamine phosphates	187.0862486
Thiamin diphosphate|C00068	448.0342684	-1	[M+Na]+	AYEKOFBPNLCAJY-UHFFFAOYSA-O	C12H19N4O7P2S	CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)O	Thiamine phosphates	192.0306487
Thiamin diphosphate|C00068	443.0788684	-1	[M+NH4]+	AYEKOFBPNLCAJY-UHFFFAOYSA-O	C12H19N4O7P2S	CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)O	Thiamine phosphates	191.4363822
Copper|C00070	63.9368975	-1	[M+H]+	RYGMFSIKBFXOCR-UHFFFAOYSA-N	Cu	[Cu]	NA	114.0193631
Copper|C00070	45.9262975	-1	[M+H-H2O]+	RYGMFSIKBFXOCR-UHFFFAOYSA-N	Cu	[Cu]	NA	110.2836232
Copper|C00070	85.9188975	-1	[M+Na]+	RYGMFSIKBFXOCR-UHFFFAOYSA-N	Cu	[Cu]	NA	118.5213702
Copper|C00070	80.9634975	-1	[M+NH4]+	RYGMFSIKBFXOCR-UHFFFAOYSA-N	Cu	[Cu]	NA	117.5120799
Ascorbate|C00072	177.039388	-1	[M+H]+	CIWBSHSKHKDKBQ-JLAZNSOCSA-N	C6H8O6	C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O	Butenolides	138.2427174
Ascorbate|C00072	159.028788	-1	[M+H-H2O]+	CIWBSHSKHKDKBQ-JLAZNSOCSA-N	C6H8O6	C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O	Butenolides	133.9601107
Ascorbate|C00072	199.021388	-1	[M+Na]+	CIWBSHSKHKDKBQ-JLAZNSOCSA-N	C6H8O6	C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O	Butenolides	143.3825301
Ascorbate|C00072	194.065988	-1	[M+NH4]+	CIWBSHSKHKDKBQ-JLAZNSOCSA-N	C6H8O6	C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O	Butenolides	142.2323081
L-Methionine|C00073	150.0583497	-1	[M+H]+	FFEARJCKVFRZRR-BYPYZUCNSA-N	C5H11NO2S	CSCC[C@@H](C(=O)O)N	Methionine and derivatives	133.6676945
L-Methionine|C00073	132.0477497	-1	[M+H-H2O]+	FFEARJCKVFRZRR-BYPYZUCNSA-N	C5H11NO2S	CSCC[C@@H](C(=O)O)N	Methionine and derivatives	129.7572811
L-Methionine|C00073	172.0403497	-1	[M+Na]+	FFEARJCKVFRZRR-BYPYZUCNSA-N	C5H11NO2S	CSCC[C@@H](C(=O)O)N	Methionine and derivatives	138.357792
L-Methionine|C00073	167.0849497	-1	[M+NH4]+	FFEARJCKVFRZRR-BYPYZUCNSA-N	C5H11NO2S	CSCC[C@@H](C(=O)O)N	Methionine and derivatives	137.3085075
Phosphoenolpyruvate|C00074	168.9896746	-1	[M+H]+	DTBNBXWJWCWCIK-UHFFFAOYSA-N	C3H5O6P	C=C(C(=O)O)OP(=O)(O)O	Phosphate esters	137.7048006
Phosphoenolpyruvate|C00074	150.9790746	-1	[M+H-H2O]+	DTBNBXWJWCWCIK-UHFFFAOYSA-N	C3H5O6P	C=C(C(=O)O)OP(=O)(O)O	Phosphate esters	133.7663108
Phosphoenolpyruvate|C00074	190.9716746	-1	[M+Na]+	DTBNBXWJWCWCIK-UHFFFAOYSA-N	C3H5O6P	C=C(C(=O)O)OP(=O)(O)O	Phosphate esters	142.4278582
Phosphoenolpyruvate|C00074	186.0162746	-1	[M+NH4]+	DTBNBXWJWCWCIK-UHFFFAOYSA-N	C3H5O6P	C=C(C(=O)O)OP(=O)(O)O	Phosphate esters	141.3712683
UTP|C00075	484.9758278	-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	193.1750527
UTP|C00075	466.9652278	-1	[M+H-H2O]+	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	191.1644411
UTP|C00075	506.9578278	-1	[M+Na]+	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	195.5348812
UTP|C00075	502.0024278	-1	[M+NH4]+	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	195.0119553
L-Ornithine|C00077	133.0971777	-1	[M+H]+	AHLPHDHHMVZTML-BYPYZUCNSA-N	C5H12N2O2	C(C[C@@H](C(=O)O)N)CN	L-alpha-amino acids	130.7452168
L-Ornithine|C00077	115.0865777	-1	[M+H-H2O]+	AHLPHDHHMVZTML-BYPYZUCNSA-N	C5H12N2O2	C(C[C@@H](C(=O)O)N)CN	L-alpha-amino acids	126.6595892
L-Ornithine|C00077	155.0791777	-1	[M+Na]+	AHLPHDHHMVZTML-BYPYZUCNSA-N	C5H12N2O2	C(C[C@@H](C(=O)O)N)CN	L-alpha-amino acids	135.650313
L-Ornithine|C00077	150.1237777	-1	[M+NH4]+	AHLPHDHHMVZTML-BYPYZUCNSA-N	C5H12N2O2	C(C[C@@H](C(=O)O)N)CN	L-alpha-amino acids	134.5524558
L-Tryptophan|C00078	205.0971777	-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	146.3716063
L-Tryptophan|C00078	187.0865777	-1	[M+H-H2O]+	QIVBCDIJIAJPQS-VIFPVBQESA-N	C11H12N2O2	C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N	Indolyl carboxylic acids and derivatives	142.2515857
L-Tryptophan|C00078	227.0791777	-1	[M+Na]+	QIVBCDIJIAJPQS-VIFPVBQESA-N	C11H12N2O2	C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N	Indolyl carboxylic acids and derivatives	151.3109819
L-Tryptophan|C00078	222.1237777	-1	[M+NH4]+	QIVBCDIJIAJPQS-VIFPVBQESA-N	C11H12N2O2	C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N	Indolyl carboxylic acids and derivatives	150.2061308
L-Phenylalanine|C00079	166.0862787	-1	[M+H]+	COLNVLDHVKWLRT-QMMMGPOBSA-N	C9H11NO2	C1=CC=C(C=C1)C[C@@H](C(=O)O)N	Phenylalanine and derivatives	136.8196643
L-Phenylalanine|C00079	148.0756787	-1	[M+H-H2O]+	COLNVLDHVKWLRT-QMMMGPOBSA-N	C9H11NO2	C1=CC=C(C=C1)C[C@@H](C(=O)O)N	Phenylalanine and derivatives	132.4596233
L-Phenylalanine|C00079	188.0682787	-1	[M+Na]+	COLNVLDHVKWLRT-QMMMGPOBSA-N	C9H11NO2	C1=CC=C(C=C1)C[C@@H](C(=O)O)N	Phenylalanine and derivatives	142.0545951
L-Phenylalanine|C00079	183.1128787	-1	[M+NH4]+	COLNVLDHVKWLRT-QMMMGPOBSA-N	C9H11NO2	C1=CC=C(C=C1)C[C@@H](C(=O)O)N	Phenylalanine and derivatives	140.8828744
ITP|C00081	508.9870612	-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	198.4213817
ITP|C00081	490.9764612	-1	[M+H-H2O]+	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	196.5689624
ITP|C00081	530.9690612	-1	[M+Na]+	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	200.5884605
ITP|C00081	526.0136612	-1	[M+NH4]+	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	200.1089502
L-Tyrosine|C00082	182.0811933	-1	[M+H]+	OUYCCCASQSFEME-QMMMGPOBSA-N	C9H11NO3	C1=CC(=CC=C1C[C@@H](C(=O)O)N)O	Tyrosine and derivatives	140.5121512
L-Tyrosine|C00082	164.0705933	-1	[M+H-H2O]+	OUYCCCASQSFEME-QMMMGPOBSA-N	C9H11NO3	C1=CC(=CC=C1C[C@@H](C(=O)O)N)O	Tyrosine and derivatives	136.3083497
L-Tyrosine|C00082	204.0631933	-1	[M+Na]+	OUYCCCASQSFEME-QMMMGPOBSA-N	C9H11NO3	C1=CC(=CC=C1C[C@@H](C(=O)O)N)O	Tyrosine and derivatives	145.5553532
L-Tyrosine|C00082	199.1077933	-1	[M+NH4]+	OUYCCCASQSFEME-QMMMGPOBSA-N	C9H11NO3	C1=CC(=CC=C1C[C@@H](C(=O)O)N)O	Tyrosine and derivatives	144.4269492
Malonyl-CoA|C00083	854.1229032	-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	252.6635001
Malonyl-CoA|C00083	836.1123032	-1	[M+H-H2O]+	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	253.0772463
Malonyl-CoA|C00083	876.1049032	-1	[M+Na]+	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	252.0938609
Malonyl-CoA|C00083	871.1495032	-1	[M+NH4]+	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	252.2284346
D-Fructose 6-phosphate|C00085	261.0370187	-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	155.8789496
D-Fructose 6-phosphate|C00085	243.0264187	-1	[M+H-H2O]+	BGWGXPAPYGQALX-VRPWFDPXSA-N	C6H13O9P	C([C@@H]1[C@H]([C@@H](C(O1)(CO)O)O)O)OP(=O)(O)O	Pentose phosphates	152.327815
D-Fructose 6-phosphate|C00085	283.0190187	-1	[M+Na]+	BGWGXPAPYGQALX-VRPWFDPXSA-N	C6H13O9P	C([C@@H]1[C@H]([C@@H](C(O1)(CO)O)O)O)OP(=O)(O)O	Pentose phosphates	160.1216937
D-Fructose 6-phosphate|C00085	278.0636187	-1	[M+NH4]+	BGWGXPAPYGQALX-VRPWFDPXSA-N	C6H13O9P	C([C@@H]1[C@H]([C@@H](C(O1)(CO)O)O)O)OP(=O)(O)O	Pentose phosphates	159.17409
Urea|C00086	61.03966278	-1	[M+H]+	XSQUKJJJFZCRTK-UHFFFAOYSA-N	CH4N2O	C(=O)(N)N	Ureas	108.6872805
Urea|C00086	43.02906278	-1	[M+H-H2O]+	XSQUKJJJFZCRTK-UHFFFAOYSA-N	CH4N2O	C(=O)(N)N	Ureas	104.1829468
Urea|C00086	83.02166278	-1	[M+Na]+	XSQUKJJJFZCRTK-UHFFFAOYSA-N	CH4N2O	C(=O)(N)N	Ureas	114.1161744
Urea|C00086	78.06626278	-1	[M+NH4]+	XSQUKJJJFZCRTK-UHFFFAOYSA-N	CH4N2O	C(=O)(N)N	Ureas	112.8990252
Sucrose|C00089	343.1235117	-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	177.1363099
Sucrose|C00089	325.1129117	-1	[M+H-H2O]+	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	174.2250796
Sucrose|C00089	365.1055117	-1	[M+Na]+	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	180.595603
Sucrose|C00089	360.1501117	-1	[M+NH4]+	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	179.8248281
Catechol|C00090	111.0440795	-1	[M+H]+	YCIMNLLNPGFGHC-UHFFFAOYSA-N	C6H6O2	C1=CC=C(C(=C1)O)O	Catechols	123.0503104
Catechol|C00090	93.0334795	-1	[M+H-H2O]+	YCIMNLLNPGFGHC-UHFFFAOYSA-N	C6H6O2	C1=CC=C(C(=C1)O)O	Catechols	118.0692698
Catechol|C00090	133.0260795	-1	[M+Na]+	YCIMNLLNPGFGHC-UHFFFAOYSA-N	C6H6O2	C1=CC=C(C(=C1)O)O	Catechols	129.0481524
Catechol|C00090	128.0706795	-1	[M+NH4]+	YCIMNLLNPGFGHC-UHFFFAOYSA-N	C6H6O2	C1=CC=C(C(=C1)O)O	Catechols	127.7039874
Succinyl-CoA|C00091	868.1385533	-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	255.2336607
Succinyl-CoA|C00091	850.1279533	-1	[M+H-H2O]+	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	255.7252199
Succinyl-CoA|C00091	890.1205533	-1	[M+Na]+	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	254.5711078
Succinyl-CoA|C00091	885.1651533	-1	[M+NH4]+	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	254.7264283
D-Glucose 6-phosphate|C00092	261.0370187	-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	156.7919803
D-Glucose 6-phosphate|C00092	243.0264187	-1	[M+H-H2O]+	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	153.168721
D-Glucose 6-phosphate|C00092	283.0190187	-1	[M+Na]+	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	161.1223107
D-Glucose 6-phosphate|C00092	278.0636187	-1	[M+NH4]+	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	160.1550062
sn-Glycerol 3-phosphate|C00093	173.0209747	-1	[M+H]+	AWUCVROLDVIAJX-GSVOUGTGSA-N	C3H9O6P	C([C@H](COP(=O)(O)O)O)O	Glycerophosphates	138.3613305
sn-Glycerol 3-phosphate|C00093	155.0103747	-1	[M+H-H2O]+	AWUCVROLDVIAJX-GSVOUGTGSA-N	C3H9O6P	C([C@H](COP(=O)(O)O)O)O	Glycerophosphates	134.5016775
sn-Glycerol 3-phosphate|C00093	195.0029747	-1	[M+Na]+	AWUCVROLDVIAJX-GSVOUGTGSA-N	C3H9O6P	C([C@H](COP(=O)(O)O)O)O	Glycerophosphates	142.9879295
sn-Glycerol 3-phosphate|C00093	190.0475747	-1	[M+NH4]+	AWUCVROLDVIAJX-GSVOUGTGSA-N	C3H9O6P	C([C@H](COP(=O)(O)O)O)O	Glycerophosphates	141.9531052
Sulfite|C00094	82.97976494	-1	[M+H]+	LSNNMFCWUKXFEE-UHFFFAOYSA-N	H2O3S	OS(=O)O	Non-metal sulfites	112.2021811
Sulfite|C00094	64.96916494	-1	[M+H-H2O]+	LSNNMFCWUKXFEE-UHFFFAOYSA-N	H2O3S	OS(=O)O	Non-metal sulfites	107.7813415
Sulfite|C00094	104.9617649	-1	[M+Na]+	LSNNMFCWUKXFEE-UHFFFAOYSA-N	H2O3S	OS(=O)O	Non-metal sulfites	117.5273767
Sulfite|C00094	100.0063649	-1	[M+NH4]+	LSNNMFCWUKXFEE-UHFFFAOYSA-N	H2O3S	OS(=O)O	Non-metal sulfites	116.3337734
D-Fructose|C00095	181.0706882	-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	140.3703886
D-Fructose|C00095	163.0600882	-1	[M+H-H2O]+	RFSUNEUAIZKAJO-VRPWFDPXSA-N	C6H12O6	C([C@@H]1[C@H]([C@@H](C(O1)(CO)O)O)O)O	C-glycosyl compounds	136.1819135
D-Fructose|C00095	203.0526882	-1	[M+Na]+	RFSUNEUAIZKAJO-VRPWFDPXSA-N	C6H12O6	C([C@@H]1[C@H]([C@@H](C(O1)(CO)O)O)O)O	C-glycosyl compounds	145.3949341
D-Fructose|C00095	198.0972882	-1	[M+NH4]+	RFSUNEUAIZKAJO-VRPWFDPXSA-N	C6H12O6	C([C@@H]1[C@H]([C@@H](C(O1)(CO)O)O)O)O	C-glycosyl compounds	144.270731
GDP-mannose|C00096	606.0844532	-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	220.980988
GDP-mannose|C00096	588.0738532	-1	[M+H-H2O]+	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	219.7782138
GDP-mannose|C00096	628.0664532	-1	[M+Na]+	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	222.3591877
GDP-mannose|C00096	623.1110532	-1	[M+NH4]+	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	222.0571105
L-Cysteine|C00097	122.0270495	-1	[M+H]+	XUJNEKJLAYXESH-REOHCLBHSA-N	C3H7NO2S	C([C@@H](C(=O)O)N)S	Cysteine and derivatives	130.1460705
L-Cysteine|C00097	104.0164495	-1	[M+H-H2O]+	XUJNEKJLAYXESH-REOHCLBHSA-N	C3H7NO2S	C([C@@H](C(=O)O)N)S	Cysteine and derivatives	125.9893895
L-Cysteine|C00097	144.0090495	-1	[M+Na]+	XUJNEKJLAYXESH-REOHCLBHSA-N	C3H7NO2S	C([C@@H](C(=O)O)N)S	Cysteine and derivatives	135.1391408
L-Cysteine|C00097	139.0536495	-1	[M+NH4]+	XUJNEKJLAYXESH-REOHCLBHSA-N	C3H7NO2S	C([C@@H](C(=O)O)N)S	Cysteine and derivatives	134.0213337
beta-Alanine|C00099	90.05497852	-1	[M+H]+	UCMIRNVEIXFBKS-UHFFFAOYSA-N	C3H7NO2	C(CN)C(=O)O	Beta amino acids and derivatives	124.1426818
beta-Alanine|C00099	72.04437852	-1	[M+H-H2O]+	UCMIRNVEIXFBKS-UHFFFAOYSA-N	C3H7NO2	C(CN)C(=O)O	Beta amino acids and derivatives	119.762744
beta-Alanine|C00099	112.0369785	-1	[M+Na]+	UCMIRNVEIXFBKS-UHFFFAOYSA-N	C3H7NO2	C(CN)C(=O)O	Beta amino acids and derivatives	129.4114216
beta-Alanine|C00099	107.0815785	-1	[M+NH4]+	UCMIRNVEIXFBKS-UHFFFAOYSA-N	C3H7NO2	C(CN)C(=O)O	Beta amino acids and derivatives	128.2311713
Propanoyl-CoA|C00100	824.148724	-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	253.1238582
Propanoyl-CoA|C00100	806.138124	-1	[M+H-H2O]+	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	253.4110313
Propanoyl-CoA|C00100	846.130724	-1	[M+Na]+	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	252.7068014
Propanoyl-CoA|C00100	841.175324	-1	[M+NH4]+	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	252.8071641
Tetrahydrofolate|C00101	446.1782816	-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	199.3704605
Tetrahydrofolate|C00101	428.1676816	-1	[M+H-H2O]+	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	197.4296119
Tetrahydrofolate|C00101	468.1602816	-1	[M+Na]+	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	201.647619
Tetrahydrofolate|C00101	463.2048816	-1	[M+NH4]+	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	201.1430933
2,6-Dichloroindophenol|C00102	267.9926839	-1	[M+H]+	FBWADIKARMIWNM-UHFFFAOYSA-N	C12H7Cl2NO2	C1=CC(=O)C=CC1=NC2=CC(=C(C(=C2)Cl)O)Cl	Dichlorobenzenes	155.6624731
2,6-Dichloroindophenol|C00102	249.9820839	-1	[M+H-H2O]+	FBWADIKARMIWNM-UHFFFAOYSA-N	C12H7Cl2NO2	C1=CC(=O)C=CC1=NC2=CC(=C(C(=C2)Cl)O)Cl	Dichlorobenzenes	151.9734335
2,6-Dichloroindophenol|C00102	289.9746839	-1	[M+Na]+	FBWADIKARMIWNM-UHFFFAOYSA-N	C12H7Cl2NO2	C1=CC(=O)C=CC1=NC2=CC(=C(C(=C2)Cl)O)Cl	Dichlorobenzenes	160.0725684
2,6-Dichloroindophenol|C00102	285.0192839	-1	[M+NH4]+	FBWADIKARMIWNM-UHFFFAOYSA-N	C12H7Cl2NO2	C1=CC(=O)C=CC1=NC2=CC(=C(C(=C2)Cl)O)Cl	Dichlorobenzenes	159.0873333
D-Glucose 1-phosphate|C00103	261.0370187	-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	156.8158383
D-Glucose 1-phosphate|C00103	243.0264187	-1	[M+H-H2O]+	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	153.1722415
D-Glucose 1-phosphate|C00103	283.0190187	-1	[M+Na]+	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	161.1709739
D-Glucose 1-phosphate|C00103	278.0636187	-1	[M+NH4]+	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	160.1980796
IDP|C00104	429.0207306	-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	187.5552839
IDP|C00104	411.0101306	-1	[M+H-H2O]+	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	185.1462781
IDP|C00104	451.0027306	-1	[M+Na]+	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	190.400477
IDP|C00104	446.0473306	-1	[M+NH4]+	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	189.7682313
UMP|C00105	325.0431667	-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	169.2068043
UMP|C00105	307.0325667	-1	[M+H-H2O]+	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	166.0407826
UMP|C00105	347.0251667	-1	[M+Na]+	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	172.9768726
UMP|C00105	342.0697667	-1	[M+NH4]+	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	172.1360653
Uracil|C00106	113.0345774	-1	[M+H]+	ISAKRJDGNUQOIC-UHFFFAOYSA-N	C4H4N2O2	C1=CNC(=O)NC1=O	Pyrimidones	123.3245334
Uracil|C00106	95.0239774	-1	[M+H-H2O]+	ISAKRJDGNUQOIC-UHFFFAOYSA-N	C4H4N2O2	C1=CNC(=O)NC1=O	Pyrimidones	118.3496506
Uracil|C00106	135.0165774	-1	[M+Na]+	ISAKRJDGNUQOIC-UHFFFAOYSA-N	C4H4N2O2	C1=CNC(=O)NC1=O	Pyrimidones	129.3149588
Uracil|C00106	130.0611774	-1	[M+NH4]+	ISAKRJDGNUQOIC-UHFFFAOYSA-N	C4H4N2O2	C1=CNC(=O)NC1=O	Pyrimidones	127.9724559
Anthranilate|C00108	138.0549785	-1	[M+H]+	RWZYAGGXGHYGMB-UHFFFAOYSA-N	C7H7NO2	C1=CC=C(C(=C1)C(=O)O)N	Aminobenzoic acids	129.4870889
Anthranilate|C00108	120.0443785	-1	[M+H-H2O]+	RWZYAGGXGHYGMB-UHFFFAOYSA-N	C7H7NO2	C1=CC=C(C(=C1)C(=O)O)N	Aminobenzoic acids	124.8149645
Anthranilate|C00108	160.0369785	-1	[M+Na]+	RWZYAGGXGHYGMB-UHFFFAOYSA-N	C7H7NO2	C1=CC=C(C(=C1)C(=O)O)N	Aminobenzoic acids	135.1050892
Anthranilate|C00108	155.0815785	-1	[M+NH4]+	RWZYAGGXGHYGMB-UHFFFAOYSA-N	C7H7NO2	C1=CC=C(C(=C1)C(=O)O)N	Aminobenzoic acids	133.8468133
2-Oxobutanoate|C00109	103.0389941	-1	[M+H]+	TYEYBOSBBBHJIV-UHFFFAOYSA-N	C4H6O3	CCC(=O)C(=O)O	Short-chain keto acids and derivatives	126.2877582
2-Oxobutanoate|C00109	85.0283941	-1	[M+H-H2O]+	TYEYBOSBBBHJIV-UHFFFAOYSA-N	C4H6O3	CCC(=O)C(=O)O	Short-chain keto acids and derivatives	121.9127174
2-Oxobutanoate|C00109	125.0209941	-1	[M+Na]+	TYEYBOSBBBHJIV-UHFFFAOYSA-N	C4H6O3	CCC(=O)C(=O)O	Short-chain keto acids and derivatives	131.5489474
2-Oxobutanoate|C00109	120.0655941	-1	[M+NH4]+	TYEYBOSBBBHJIV-UHFFFAOYSA-N	C4H6O3	CCC(=O)C(=O)O	Short-chain keto acids and derivatives	130.3705492
Glycerone phosphate|C00111	171.0053246	-1	[M+H]+	GNGACRATGGDKBX-UHFFFAOYSA-N	C3H7O6P	C(C(=O)COP(=O)(O)O)O	Monosaccharide phosphates	136.3904173
Glycerone phosphate|C00111	152.9947246	-1	[M+H-H2O]+	GNGACRATGGDKBX-UHFFFAOYSA-N	C3H7O6P	C(C(=O)COP(=O)(O)O)O	Monosaccharide phosphates	132.4867991
Glycerone phosphate|C00111	192.9873246	-1	[M+Na]+	GNGACRATGGDKBX-UHFFFAOYSA-N	C3H7O6P	C(C(=O)COP(=O)(O)O)O	Monosaccharide phosphates	141.0709708
Glycerone phosphate|C00111	188.0319246	-1	[M+NH4]+	GNGACRATGGDKBX-UHFFFAOYSA-N	C3H7O6P	C(C(=O)COP(=O)(O)O)O	Monosaccharide phosphates	140.0239563
CDP|C00112	404.0254817	-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	183.1945402
CDP|C00112	386.0148817	-1	[M+H-H2O]+	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	180.6499919
CDP|C00112	426.0074817	-1	[M+Na]+	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	186.2053338
CDP|C00112	421.0520817	-1	[M+NH4]+	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	185.535745
PQQ|C00113	331.0197152	-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	171.1821918
PQQ|C00113	313.0091152	-1	[M+H-H2O]+	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	167.8553504
PQQ|C00113	353.0017152	-1	[M+Na]+	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	175.148787
PQQ|C00113	348.0463152	-1	[M+NH4]+	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	174.2636556
Choline|C00114	105.1148392	-1	[M+H]+	OEYIOHPDSNJKLS-UHFFFAOYSA-N	C5H14NO	C[N+](C)(C)CCO	Cholines	121.051093
Choline|C00114	87.1042392	-1	[M+H-H2O]+	OEYIOHPDSNJKLS-UHFFFAOYSA-N	C5H14NO	C[N+](C)(C)CCO	Cholines	116.9783331
Choline|C00114	127.0968392	-1	[M+Na]+	OEYIOHPDSNJKLS-UHFFFAOYSA-N	C5H14NO	C[N+](C)(C)CCO	Cholines	125.9438984
Choline|C00114	122.1414392	-1	[M+NH4]+	OEYIOHPDSNJKLS-UHFFFAOYSA-N	C5H14NO	C[N+](C)(C)CCO	Cholines	124.8484857
Glycerol|C00116	93.05464418	-1	[M+H]+	PEDCQBHIVMGVHV-UHFFFAOYSA-N	C3H8O3	C(C(CO)O)O	Sugar alcohols	125.7567258
Glycerol|C00116	75.04404418	-1	[M+H-H2O]+	PEDCQBHIVMGVHV-UHFFFAOYSA-N	C3H8O3	C(C(CO)O)O	Sugar alcohols	121.400449
Glycerol|C00116	115.0366442	-1	[M+Na]+	PEDCQBHIVMGVHV-UHFFFAOYSA-N	C3H8O3	C(C(CO)O)O	Sugar alcohols	130.9961527
Glycerol|C00116	110.0812442	-1	[M+NH4]+	PEDCQBHIVMGVHV-UHFFFAOYSA-N	C3H8O3	C(C(CO)O)O	Sugar alcohols	129.8225515
D-Ribose 5-phosphate|C00117	231.026454	-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	150.0716869
D-Ribose 5-phosphate|C00117	213.015854	-1	[M+H-H2O]+	KTVPXOYAKDPRHY-SOOFDHNKSA-N	C5H11O8P	C([C@@H]1[C@H]([C@H](C(O1)O)O)O)OP(=O)(O)O	Pentose phosphates	146.2615702
D-Ribose 5-phosphate|C00117	253.008454	-1	[M+Na]+	KTVPXOYAKDPRHY-SOOFDHNKSA-N	C5H11O8P	C([C@@H]1[C@H]([C@H](C(O1)O)O)O)OP(=O)(O)O	Pentose phosphates	154.6316401
D-Ribose 5-phosphate|C00117	248.053054	-1	[M+NH4]+	KTVPXOYAKDPRHY-SOOFDHNKSA-N	C5H11O8P	C([C@@H]1[C@H]([C@H](C(O1)O)O)O)OP(=O)(O)O	Pentose phosphates	153.612428
D-Glyceraldehyde 3-phosphate|C00118	171.0053246	-1	[M+H]+	LXJXRIRHZLFYRP-VKHMYHEASA-N	C3H7O6P	C([C@H](C=O)O)OP(=O)(O)O	Glyceraldehyde-3-phosphates	137.8201825
D-Glyceraldehyde 3-phosphate|C00118	152.9947246	-1	[M+H-H2O]+	LXJXRIRHZLFYRP-VKHMYHEASA-N	C3H7O6P	C([C@H](C=O)O)OP(=O)(O)O	Glyceraldehyde-3-phosphates	133.9346109
D-Glyceraldehyde 3-phosphate|C00118	192.9873246	-1	[M+Na]+	LXJXRIRHZLFYRP-VKHMYHEASA-N	C3H7O6P	C([C@H](C=O)O)OP(=O)(O)O	Glyceraldehyde-3-phosphates	142.4785441
D-Glyceraldehyde 3-phosphate|C00118	188.0319246	-1	[M+NH4]+	LXJXRIRHZLFYRP-VKHMYHEASA-N	C3H7O6P	C([C@H](C=O)O)OP(=O)(O)O	Glyceraldehyde-3-phosphates	141.4365479
5-Phospho-alpha-D-ribose 1-diphosphate|C00119	390.9591151	-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	177.1681975
5-Phospho-alpha-D-ribose 1-diphosphate|C00119	372.9485151	-1	[M+H-H2O]+	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	174.5345307
5-Phospho-alpha-D-ribose 1-diphosphate|C00119	412.9411151	-1	[M+Na]+	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	180.2882883
5-Phospho-alpha-D-ribose 1-diphosphate|C00119	407.9857151	-1	[M+NH4]+	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	179.5940128
Biotin|C00120	245.0954635	-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	154.7381327
Biotin|C00120	227.0848635	-1	[M+H-H2O]+	YBJHBAHKTGYVGT-ZKWXMUAHSA-N	C10H16N2O3S	C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2	Biotin and derivatives	151.1725607
Biotin|C00120	267.0774635	-1	[M+Na]+	YBJHBAHKTGYVGT-ZKWXMUAHSA-N	C10H16N2O3S	C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2	Biotin and derivatives	158.9996736
Biotin|C00120	262.1220635	-1	[M+NH4]+	YBJHBAHKTGYVGT-ZKWXMUAHSA-N	C10H16N2O3S	C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2	Biotin and derivatives	158.0477209
D-Ribose|C00121	151.0601235	-1	[M+H]+	HMFHBZSHGGEWLO-SOOFDHNKSA-N	C5H10O5	C([C@@H]1[C@H]([C@H](C(O1)O)O)O)O	Pentoses	134.2928008
D-Ribose|C00121	133.0495235	-1	[M+H-H2O]+	HMFHBZSHGGEWLO-SOOFDHNKSA-N	C5H10O5	C([C@@H]1[C@H]([C@H](C(O1)O)O)O)O	Pentoses	129.8096994
D-Ribose|C00121	173.0421235	-1	[M+Na]+	HMFHBZSHGGEWLO-SOOFDHNKSA-N	C5H10O5	C([C@@H]1[C@H]([C@H](C(O1)O)O)O)O	Pentoses	139.6789481
D-Ribose|C00121	168.0867235	-1	[M+NH4]+	HMFHBZSHGGEWLO-SOOFDHNKSA-N	C5H10O5	C([C@@H]1[C@H]([C@H](C(O1)O)O)O)O	Pentoses	138.4730445
Fumarate|C00122	117.0182586	-1	[M+H]+	VZCYOOQTPOCHFL-OWOJBTEDSA-N	C4H4O4	C(=C/C(=O)O)\C(=O)O	Dicarboxylic acids and derivatives	127.0322236
Fumarate|C00122	99.0076586	-1	[M+H-H2O]+	VZCYOOQTPOCHFL-OWOJBTEDSA-N	C4H4O4	C(=C/C(=O)O)\C(=O)O	Dicarboxylic acids and derivatives	122.7396407
Fumarate|C00122	139.0002586	-1	[M+Na]+	VZCYOOQTPOCHFL-OWOJBTEDSA-N	C4H4O4	C(=C/C(=O)O)\C(=O)O	Dicarboxylic acids and derivatives	132.1916882
Fumarate|C00122	134.0448586	-1	[M+NH4]+	VZCYOOQTPOCHFL-OWOJBTEDSA-N	C4H4O4	C(=C/C(=O)O)\C(=O)O	Dicarboxylic acids and derivatives	131.0363233
L-Leucine|C00123	132.1019288	-1	[M+H]+	ROHFNLRQFUQHCH-YFKPBYRVSA-N	C6H13NO2	CC(C)C[C@@H](C(=O)O)N	Leucine and derivatives	132.0169887
L-Leucine|C00123	114.0913288	-1	[M+H-H2O]+	ROHFNLRQFUQHCH-YFKPBYRVSA-N	C6H13NO2	CC(C)C[C@@H](C(=O)O)N	Leucine and derivatives	127.9316705
L-Leucine|C00123	154.0839288	-1	[M+Na]+	ROHFNLRQFUQHCH-YFKPBYRVSA-N	C6H13NO2	CC(C)C[C@@H](C(=O)O)N	Leucine and derivatives	136.9216948
L-Leucine|C00123	149.1285288	-1	[M+NH4]+	ROHFNLRQFUQHCH-YFKPBYRVSA-N	C6H13NO2	CC(C)C[C@@H](C(=O)O)N	Leucine and derivatives	135.8239266
Glutathione disulfide|C00127	613.1592627	-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	226.7294103
Glutathione disulfide|C00127	595.1486627	-1	[M+H-H2O]+	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	226.0477183
Glutathione disulfide|C00127	635.1412627	-1	[M+Na]+	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	227.480844
Glutathione disulfide|C00127	630.1858627	-1	[M+NH4]+	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	227.3191653
CMP-N-acetylneuraminate|C00128	615.1545678	-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	227.2369073
CMP-N-acetylneuraminate|C00128	597.1439678	-1	[M+H-H2O]+	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	226.1444229
CMP-N-acetylneuraminate|C00128	637.1365678	-1	[M+Na]+	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	228.4828629
CMP-N-acetylneuraminate|C00128	632.1811678	-1	[M+NH4]+	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	228.210368
Isopentenyl diphosphate|C00129	247.0131261	-1	[M+H]+	NUHSROFQTUXZQQ-UHFFFAOYSA-N	C5H12O7P2	CC(=C)CCOP(=O)(O)OP(=O)(O)O	Isoprenoid phosphates	153.6429077
Isopentenyl diphosphate|C00129	229.0025261	-1	[M+H-H2O]+	NUHSROFQTUXZQQ-UHFFFAOYSA-N	C5H12O7P2	CC(=C)CCOP(=O)(O)OP(=O)(O)O	Isoprenoid phosphates	150.2244981
Isopentenyl diphosphate|C00129	268.9951261	-1	[M+Na]+	NUHSROFQTUXZQQ-UHFFFAOYSA-N	C5H12O7P2	CC(=C)CCOP(=O)(O)OP(=O)(O)O	Isoprenoid phosphates	157.7267981
Isopentenyl diphosphate|C00129	264.0397261	-1	[M+NH4]+	NUHSROFQTUXZQQ-UHFFFAOYSA-N	C5H12O7P2	CC(=C)CCOP(=O)(O)OP(=O)(O)O	Isoprenoid phosphates	156.8147022
IMP|C00130	349.0544001	-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	174.9672684
IMP|C00130	331.0438001	-1	[M+H-H2O]+	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	171.963094
IMP|C00130	371.0364001	-1	[M+Na]+	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	178.5392443
IMP|C00130	366.0810001	-1	[M+NH4]+	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	177.7431414
dATP|C00131	492.008131	-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	197.0752909
dATP|C00131	473.997531	-1	[M+H-H2O]+	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	195.1458131
dATP|C00131	513.990131	-1	[M+Na]+	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	199.3363592
dATP|C00131	509.034731	-1	[M+NH4]+	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	198.8356694
Putrescine|C00134	89.10734848	-1	[M+H]+	KIDHWZJUCRJVML-UHFFFAOYSA-N	C4H12N2	C(CCN)CN	Monoalkylamines	122.5520762
Putrescine|C00134	71.09674848	-1	[M+H-H2O]+	KIDHWZJUCRJVML-UHFFFAOYSA-N	C4H12N2	C(CCN)CN	Monoalkylamines	118.1987568
Putrescine|C00134	111.0893485	-1	[M+Na]+	KIDHWZJUCRJVML-UHFFFAOYSA-N	C4H12N2	C(CCN)CN	Monoalkylamines	127.7883629
Putrescine|C00134	106.1339485	-1	[M+NH4]+	KIDHWZJUCRJVML-UHFFFAOYSA-N	C4H12N2	C(CCN)CN	Monoalkylamines	126.6154246
L-Histidine|C00135	156.0767766	-1	[M+H]+	HNDVDQJCIGZPNO-YFKPBYRVSA-N	C6H9N3O2	C1=C(NC=N1)C[C@@H](C(=O)O)N	Histidine and derivatives	134.4910447
L-Histidine|C00135	138.0661766	-1	[M+H-H2O]+	HNDVDQJCIGZPNO-YFKPBYRVSA-N	C6H9N3O2	C1=C(NC=N1)C[C@@H](C(=O)O)N	Histidine and derivatives	130.1251382
L-Histidine|C00135	178.0587766	-1	[M+Na]+	HNDVDQJCIGZPNO-YFKPBYRVSA-N	C6H9N3O2	C1=C(NC=N1)C[C@@H](C(=O)O)N	Histidine and derivatives	139.7339185
L-Histidine|C00135	173.1033766	-1	[M+NH4]+	HNDVDQJCIGZPNO-YFKPBYRVSA-N	C6H9N3O2	C1=C(NC=N1)C[C@@H](C(=O)O)N	Histidine and derivatives	138.560333
Butanoyl-CoA|C00136	838.1643741	-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	255.7074637
Butanoyl-CoA|C00136	820.1537741	-1	[M+H-H2O]+	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	256.0711818
Butanoyl-CoA|C00136	860.1463741	-1	[M+Na]+	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	255.1990424
Butanoyl-CoA|C00136	855.1909741	-1	[M+NH4]+	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	255.3198024
myo-Inositol|C00137	181.0706882	-1	[M+H]+	CDAISMWEOUEBRE-UHFFFAOYSA-N	C6H12O6	C1(C(C(C(C(C1O)O)O)O)O)O	Cyclohexanols	142.2501144
myo-Inositol|C00137	163.0600882	-1	[M+H-H2O]+	CDAISMWEOUEBRE-UHFFFAOYSA-N	C6H12O6	C1(C(C(C(C(C1O)O)O)O)O)O	Cyclohexanols	138.099927
myo-Inositol|C00137	203.0526882	-1	[M+Na]+	CDAISMWEOUEBRE-UHFFFAOYSA-N	C6H12O6	C1(C(C(C(C(C1O)O)O)O)O)O	Cyclohexanols	147.227558
myo-Inositol|C00137	198.0972882	-1	[M+NH4]+	CDAISMWEOUEBRE-UHFFFAOYSA-N	C6H12O6	C1(C(C(C(C(C1O)O)O)O)O)O	Cyclohexanols	146.1140081
N-Acetyl-D-glucosamine|C00140	222.0972373	-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	149.7353589
N-Acetyl-D-glucosamine|C00140	204.0866373	-1	[M+H-H2O]+	OVRNDRQMDRJTHS-RTRLPJTCSA-N	C8H15NO6	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O	N-acyl-alpha-hexosamines	145.909559
N-Acetyl-D-glucosamine|C00140	244.0792373	-1	[M+Na]+	OVRNDRQMDRJTHS-RTRLPJTCSA-N	C8H15NO6	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O	N-acyl-alpha-hexosamines	154.3149042
N-Acetyl-D-glucosamine|C00140	239.1238373	-1	[M+NH4]+	OVRNDRQMDRJTHS-RTRLPJTCSA-N	C8H15NO6	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O	N-acyl-alpha-hexosamines	153.291233
3-Methyl-2-oxobutanoic acid|C00141	117.0546442	-1	[M+H]+	QHKABHOOEWYVLI-UHFFFAOYSA-N	C5H8O3	CC(C)C(=O)C(=O)O	Short-chain keto acids and derivatives	127.8691659
3-Methyl-2-oxobutanoic acid|C00141	99.0440442	-1	[M+H-H2O]+	QHKABHOOEWYVLI-UHFFFAOYSA-N	C5H8O3	CC(C)C(=O)C(=O)O	Short-chain keto acids and derivatives	123.6701606
3-Methyl-2-oxobutanoic acid|C00141	139.0366442	-1	[M+Na]+	QHKABHOOEWYVLI-UHFFFAOYSA-N	C5H8O3	CC(C)C(=O)C(=O)O	Short-chain keto acids and derivatives	132.9140915
3-Methyl-2-oxobutanoic acid|C00141	134.0812442	-1	[M+NH4]+	QHKABHOOEWYVLI-UHFFFAOYSA-N	C5H8O3	CC(C)C(=O)C(=O)O	Short-chain keto acids and derivatives	131.7845766
5,10-Methylenetetrahydrofolate|C00143	458.1782816	-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	200.39629
5,10-Methylenetetrahydrofolate|C00143	440.1676816	-1	[M+H-H2O]+	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	198.5664702
5,10-Methylenetetrahydrofolate|C00143	480.1602816	-1	[M+Na]+	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	202.5386218
5,10-Methylenetetrahydrofolate|C00143	475.2048816	-1	[M+NH4]+	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	202.0644214
GMP|C00144	364.0652992	-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	177.8255461
GMP|C00144	346.0546992	-1	[M+H-H2O]+	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	174.9448952
GMP|C00144	386.0472992	-1	[M+Na]+	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	181.2466395
GMP|C00144	381.0918992	-1	[M+NH4]+	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	180.4845581
Phenol|C00146	95.04916486	-1	[M+H]+	ISWSIDIOOBJBQZ-UHFFFAOYSA-N	C6H6O	C1=CC=C(C=C1)O	1-hydroxy-4-unsubstituted benzenoids	118.6676608
Phenol|C00146	77.03856486	-1	[M+H-H2O]+	ISWSIDIOOBJBQZ-UHFFFAOYSA-N	C6H6O	C1=CC=C(C=C1)O	1-hydroxy-4-unsubstituted benzenoids	113.5054856
Phenol|C00146	117.0311649	-1	[M+Na]+	ISWSIDIOOBJBQZ-UHFFFAOYSA-N	C6H6O	C1=CC=C(C=C1)O	1-hydroxy-4-unsubstituted benzenoids	124.888636
Phenol|C00146	112.0757649	-1	[M+NH4]+	ISWSIDIOOBJBQZ-UHFFFAOYSA-N	C6H6O	C1=CC=C(C=C1)O	1-hydroxy-4-unsubstituted benzenoids	123.4939773
Adenine|C00147	136.0617952	-1	[M+H]+	GFFGJBXGBJISGV-UHFFFAOYSA-N	C5H5N5	C1=NC2=C(N1)C(=NC=N2)N	6-aminopurines	129.1034831
Adenine|C00147	118.0511952	-1	[M+H-H2O]+	GFFGJBXGBJISGV-UHFFFAOYSA-N	C5H5N5	C1=NC2=C(N1)C(=NC=N2)N	6-aminopurines	124.2877631
Adenine|C00147	158.0437952	-1	[M+Na]+	GFFGJBXGBJISGV-UHFFFAOYSA-N	C5H5N5	C1=NC2=C(N1)C(=NC=N2)N	6-aminopurines	134.897407
Adenine|C00147	153.0883952	-1	[M+NH4]+	GFFGJBXGBJISGV-UHFFFAOYSA-N	C5H5N5	C1=NC2=C(N1)C(=NC=N2)N	6-aminopurines	133.5994119
L-Proline|C00148	116.0706286	-1	[M+H]+	ONIBWKKTOPOVIA-BYPYZUCNSA-N	C5H9NO2	C1C[C@H](NC1)C(=O)O	Proline and derivatives	124.8660725
L-Proline|C00148	98.0600286	-1	[M+H-H2O]+	ONIBWKKTOPOVIA-BYPYZUCNSA-N	C5H9NO2	C1C[C@H](NC1)C(=O)O	Proline and derivatives	120.0556688
L-Proline|C00148	138.0526286	-1	[M+Na]+	ONIBWKKTOPOVIA-BYPYZUCNSA-N	C5H9NO2	C1C[C@H](NC1)C(=O)O	Proline and derivatives	130.6549884
L-Proline|C00148	133.0972286	-1	[M+NH4]+	ONIBWKKTOPOVIA-BYPYZUCNSA-N	C5H9NO2	C1C[C@H](NC1)C(=O)O	Proline and derivatives	129.3579814
(S)-Malate|C00149	135.0288233	-1	[M+H]+	BJEPYKJPYRNKOW-REOHCLBHSA-N	C4H6O5	C([C@@H](C(=O)O)O)C(=O)O	Beta hydroxy acids and derivatives	131.8726309
(S)-Malate|C00149	117.0182233	-1	[M+H-H2O]+	BJEPYKJPYRNKOW-REOHCLBHSA-N	C4H6O5	C([C@@H](C(=O)O)O)C(=O)O	Beta hydroxy acids and derivatives	127.7529108
(S)-Malate|C00149	157.0108233	-1	[M+Na]+	BJEPYKJPYRNKOW-REOHCLBHSA-N	C4H6O5	C([C@@H](C(=O)O)O)C(=O)O	Beta hydroxy acids and derivatives	136.8192231
(S)-Malate|C00149	152.0554233	-1	[M+NH4]+	BJEPYKJPYRNKOW-REOHCLBHSA-N	C4H6O5	C([C@@H](C(=O)O)O)C(=O)O	Beta hydroxy acids and derivatives	135.712023
Molybdenum|C00150	98.9127082	-1	[M+H]+	ZOKXTWBITQBERF-UHFFFAOYSA-N	Mo	[Mo]	NA	126.7014065
Molybdenum|C00150	80.9021082	-1	[M+H-H2O]+	ZOKXTWBITQBERF-UHFFFAOYSA-N	Mo	[Mo]	NA	123.0086214
Molybdenum|C00150	120.8947082	-1	[M+Na]+	ZOKXTWBITQBERF-UHFFFAOYSA-N	Mo	[Mo]	NA	131.1481217
Molybdenum|C00150	115.9393082	-1	[M+NH4]+	ZOKXTWBITQBERF-UHFFFAOYSA-N	Mo	[Mo]	NA	130.1515681
L-Asparagine|C00152	133.0607922	-1	[M+H]+	DCXYFEDJOCDNAF-REOHCLBHSA-N	C4H8N2O3	C([C@@H](C(=O)O)N)C(=O)N	Asparagine and derivatives	131.2270072
L-Asparagine|C00152	115.0501922	-1	[M+H-H2O]+	DCXYFEDJOCDNAF-REOHCLBHSA-N	C4H8N2O3	C([C@@H](C(=O)O)N)C(=O)N	Asparagine and derivatives	127.1173467
L-Asparagine|C00152	155.0427922	-1	[M+Na]+	DCXYFEDJOCDNAF-REOHCLBHSA-N	C4H8N2O3	C([C@@H](C(=O)O)N)C(=O)N	Asparagine and derivatives	136.1614402
L-Asparagine|C00152	150.0873922	-1	[M+NH4]+	DCXYFEDJOCDNAF-REOHCLBHSA-N	C4H8N2O3	C([C@@H](C(=O)O)N)C(=O)N	Asparagine and derivatives	135.0569697
Nicotinamide|C00153	123.0553129	-1	[M+H]+	DFPAKSUCGFBDDF-UHFFFAOYSA-N	C6H6N2O	C1=CC(=CN=C1)C(=O)N	Nicotinamides	125.4412796
Nicotinamide|C00153	105.0447129	-1	[M+H-H2O]+	DFPAKSUCGFBDDF-UHFFFAOYSA-N	C6H6N2O	C1=CC(=CN=C1)C(=O)N	Nicotinamides	120.5859524
Nicotinamide|C00153	145.0373129	-1	[M+Na]+	DFPAKSUCGFBDDF-UHFFFAOYSA-N	C6H6N2O	C1=CC(=CN=C1)C(=O)N	Nicotinamides	131.2843792
Nicotinamide|C00153	140.0819129	-1	[M+NH4]+	DFPAKSUCGFBDDF-UHFFFAOYSA-N	C6H6N2O	C1=CC(=CN=C1)C(=O)N	Nicotinamides	129.9752199
Palmitoyl-CoA|C00154	1006.352175	-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	292.7884839
Palmitoyl-CoA|C00154	988.341575	-1	[M+H-H2O]+	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	293.3848608
Palmitoyl-CoA|C00154	1028.334175	-1	[M+Na]+	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	292.017929
Palmitoyl-CoA|C00154	1023.378775	-1	[M+NH4]+	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	292.1956867
L-Homocysteine|C00155	136.0426996	-1	[M+H]+	FFFHZYDWPBMWHY-VKHMYHEASA-N	C4H9NO2S	C(CS)[C@@H](C(=O)O)N	Alpha amino acids	131.7691901
L-Homocysteine|C00155	118.0320996	-1	[M+H-H2O]+	FFFHZYDWPBMWHY-VKHMYHEASA-N	C4H9NO2S	C(CS)[C@@H](C(=O)O)N	Alpha amino acids	127.712849
L-Homocysteine|C00155	158.0246996	-1	[M+Na]+	FFFHZYDWPBMWHY-VKHMYHEASA-N	C4H9NO2S	C(CS)[C@@H](C(=O)O)N	Alpha amino acids	136.6384767
L-Homocysteine|C00155	153.0692996	-1	[M+NH4]+	FFFHZYDWPBMWHY-VKHMYHEASA-N	C4H9NO2S	C(CS)[C@@H](C(=O)O)N	Alpha amino acids	135.5486976
4-Hydroxybenzoate|C00156	139.0389941	-1	[M+H]+	FJKROLUGYXJWQN-UHFFFAOYSA-N	C7H6O3	C1=CC(=CC=C1C(=O)O)O	Hydroxybenzoic acid derivatives	128.9808286
4-Hydroxybenzoate|C00156	121.0283941	-1	[M+H-H2O]+	FJKROLUGYXJWQN-UHFFFAOYSA-N	C7H6O3	C1=CC(=CC=C1C(=O)O)O	Hydroxybenzoic acid derivatives	124.3093272
4-Hydroxybenzoate|C00156	161.0209941	-1	[M+Na]+	FJKROLUGYXJWQN-UHFFFAOYSA-N	C7H6O3	C1=CC(=CC=C1C(=O)O)O	Hydroxybenzoic acid derivatives	134.5980283
4-Hydroxybenzoate|C00156	156.0655941	-1	[M+NH4]+	FJKROLUGYXJWQN-UHFFFAOYSA-N	C7H6O3	C1=CC(=CC=C1C(=O)O)O	Hydroxybenzoic acid derivatives	133.3399366
Citrate|C00158	193.0343027	-1	[M+H]+	KRKNYBCHXYNGOX-UHFFFAOYSA-N	C6H8O7	C(C(=O)O)C(CC(=O)O)(C(=O)O)O	Tricarboxylic acids and derivatives	141.0595799
Citrate|C00158	175.0237027	-1	[M+H-H2O]+	KRKNYBCHXYNGOX-UHFFFAOYSA-N	C6H8O7	C(C(=O)O)C(CC(=O)O)(C(=O)O)O	Tricarboxylic acids and derivatives	137.3277523
Citrate|C00158	215.0163027	-1	[M+Na]+	KRKNYBCHXYNGOX-UHFFFAOYSA-N	C6H8O7	C(C(=O)O)C(CC(=O)O)(C(=O)O)O	Tricarboxylic acids and derivatives	145.5287981
Citrate|C00158	210.0609027	-1	[M+NH4]+	KRKNYBCHXYNGOX-UHFFFAOYSA-N	C6H8O7	C(C(=O)O)C(CC(=O)O)(C(=O)O)O	Tricarboxylic acids and derivatives	144.5295794
Glycolate|C00160	77.02334402	-1	[M+H]+	AEMRFAOFKBGASW-UHFFFAOYSA-N	C2H4O3	C(C(=O)O)O	Alpha hydroxy acids and derivatives	123.2507464
Glycolate|C00160	59.01274402	-1	[M+H-H2O]+	AEMRFAOFKBGASW-UHFFFAOYSA-N	C2H4O3	C(C(=O)O)O	Alpha hydroxy acids and derivatives	118.7741742
Glycolate|C00160	99.00534402	-1	[M+Na]+	AEMRFAOFKBGASW-UHFFFAOYSA-N	C2H4O3	C(C(=O)O)O	Alpha hydroxy acids and derivatives	128.6393419
Glycolate|C00160	94.04994402	-1	[M+NH4]+	AEMRFAOFKBGASW-UHFFFAOYSA-N	C2H4O3	C(C(=O)O)O	Alpha hydroxy acids and derivatives	127.4318918
Propanoate|C00163	75.04407948	-1	[M+H]+	XBDQKXXYIPTUBI-UHFFFAOYSA-N	C3H6O2	CCC(=O)O	Carboxylic acids	122.2083092
Propanoate|C00163	57.03347948	-1	[M+H-H2O]+	XBDQKXXYIPTUBI-UHFFFAOYSA-N	C3H6O2	CCC(=O)O	Carboxylic acids	117.6786943
Propanoate|C00163	97.02607948	-1	[M+Na]+	XBDQKXXYIPTUBI-UHFFFAOYSA-N	C3H6O2	CCC(=O)O	Carboxylic acids	127.6617421
Propanoate|C00163	92.07067948	-1	[M+NH4]+	XBDQKXXYIPTUBI-UHFFFAOYSA-N	C3H6O2	CCC(=O)O	Carboxylic acids	126.4396672
Acetoacetate|C00164	103.0389941	-1	[M+H]+	WDJHALXBUFZDSR-UHFFFAOYSA-N	C4H6O3	CC(=O)CC(=O)O	Short-chain keto acids and derivatives	124.9177165
Acetoacetate|C00164	85.0283941	-1	[M+H-H2O]+	WDJHALXBUFZDSR-UHFFFAOYSA-N	C4H6O3	CC(=O)CC(=O)O	Short-chain keto acids and derivatives	120.5577154
Acetoacetate|C00164	125.0209941	-1	[M+Na]+	WDJHALXBUFZDSR-UHFFFAOYSA-N	C4H6O3	CC(=O)CC(=O)O	Short-chain keto acids and derivatives	130.1607462
Acetoacetate|C00164	120.0655941	-1	[M+NH4]+	WDJHALXBUFZDSR-UHFFFAOYSA-N	C4H6O3	CC(=O)CC(=O)O	Short-chain keto acids and derivatives	128.9864226
Phenylpyruvate|C00166	165.0546442	-1	[M+H]+	BTNMPGBKDVTSJY-UHFFFAOYSA-N	C9H8O3	C1=CC=C(C=C1)CC(=O)C(=O)O	Phenylpyruvic acid derivatives	134.3648071
Phenylpyruvate|C00166	147.0440442	-1	[M+H-H2O]+	BTNMPGBKDVTSJY-UHFFFAOYSA-N	C9H8O3	C1=CC=C(C=C1)CC(=O)C(=O)O	Phenylpyruvic acid derivatives	129.9438295
Phenylpyruvate|C00166	187.0366442	-1	[M+Na]+	BTNMPGBKDVTSJY-UHFFFAOYSA-N	C9H8O3	C1=CC=C(C=C1)CC(=O)C(=O)O	Phenylpyruvic acid derivatives	139.6743676
Phenylpyruvate|C00166	182.0812442	-1	[M+NH4]+	BTNMPGBKDVTSJY-UHFFFAOYSA-N	C9H8O3	C1=CC=C(C=C1)CC(=O)C(=O)O	Phenylpyruvic acid derivatives	138.4857999
UDP-glucuronate|C00167	581.0415853	-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	214.2030937
UDP-glucuronate|C00167	563.0309853	-1	[M+H-H2O]+	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	212.8023946
UDP-glucuronate|C00167	603.0235853	-1	[M+Na]+	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	215.8211438
UDP-glucuronate|C00167	598.0681853	-1	[M+NH4]+	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	215.4651671
Hydroxypyruvate|C00168	105.0182586	-1	[M+H]+	HHDDCCUIIUWNGJ-UHFFFAOYSA-N	C3H4O4	C(C(=O)C(=O)O)O	Beta hydroxy acids and derivatives	126.3003585
Hydroxypyruvate|C00168	87.0076586	-1	[M+H-H2O]+	HHDDCCUIIUWNGJ-UHFFFAOYSA-N	C3H4O4	C(C(=O)C(=O)O)O	Beta hydroxy acids and derivatives	121.9746877
Hydroxypyruvate|C00168	127.0002586	-1	[M+Na]+	HHDDCCUIIUWNGJ-UHFFFAOYSA-N	C3H4O4	C(C(=O)C(=O)O)O	Beta hydroxy acids and derivatives	131.50125
Hydroxypyruvate|C00168	122.0448586	-1	[M+NH4]+	HHDDCCUIIUWNGJ-UHFFFAOYSA-N	C3H4O4	C(C(=O)C(=O)O)O	Beta hydroxy acids and derivatives	130.3364477
Carbamoyl phosphate|C00169	141.9900089	-1	[M+H]+	FFQKYPRQEYGKAF-UHFFFAOYSA-N	CH4NO5P	C(=O)(N)OP(=O)(O)O	Organic phosphoric acids and derivatives	134.4217489
Carbamoyl phosphate|C00169	123.9794089	-1	[M+H-H2O]+	FFQKYPRQEYGKAF-UHFFFAOYSA-N	CH4NO5P	C(=O)(N)OP(=O)(O)O	Organic phosphoric acids and derivatives	130.4095404
Carbamoyl phosphate|C00169	163.9720089	-1	[M+Na]+	FFQKYPRQEYGKAF-UHFFFAOYSA-N	CH4NO5P	C(=O)(N)OP(=O)(O)O	Organic phosphoric acids and derivatives	139.2372813
Carbamoyl phosphate|C00169	159.0166089	-1	[M+NH4]+	FFQKYPRQEYGKAF-UHFFFAOYSA-N	CH4NO5P	C(=O)(N)OP(=O)(O)O	Organic phosphoric acids and derivatives	138.1596084
5'-Methylthioadenosine|C00170	298.0968605	-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	168.188405
5'-Methylthioadenosine|C00170	280.0862605	-1	[M+H-H2O]+	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	164.9128165
5'-Methylthioadenosine|C00170	320.0788605	-1	[M+Na]+	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	172.0933308
5'-Methylthioadenosine|C00170	315.1234605	-1	[M+NH4]+	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	171.2220182
Thymine|C00178	127.0502275	-1	[M+H]+	RWQNBRDOKXIBIV-UHFFFAOYSA-N	C5H6N2O2	CC1=CNC(=O)NC1=O	Hydroxypyrimidines	126.1442539
Thymine|C00178	109.0396275	-1	[M+H-H2O]+	RWQNBRDOKXIBIV-UHFFFAOYSA-N	C5H6N2O2	CC1=CNC(=O)NC1=O	Hydroxypyrimidines	121.3665132
Thymine|C00178	149.0322275	-1	[M+Na]+	RWQNBRDOKXIBIV-UHFFFAOYSA-N	C5H6N2O2	CC1=CNC(=O)NC1=O	Hydroxypyrimidines	131.8924482
Thymine|C00178	144.0768275	-1	[M+NH4]+	RWQNBRDOKXIBIV-UHFFFAOYSA-N	C5H6N2O2	CC1=CNC(=O)NC1=O	Hydroxypyrimidines	130.6047019
Agmatine|C00179	131.1291466	-1	[M+H]+	QYPPJABKJHAVHS-UHFFFAOYSA-N	C5H14N4	C(CCN=C(N)N)CN	Guanidines	129.9172126
Agmatine|C00179	113.1185466	-1	[M+H-H2O]+	QYPPJABKJHAVHS-UHFFFAOYSA-N	C5H14N4	C(CCN=C(N)N)CN	Guanidines	125.8709151
Agmatine|C00179	153.1111466	-1	[M+Na]+	QYPPJABKJHAVHS-UHFFFAOYSA-N	C5H14N4	C(CCN=C(N)N)CN	Guanidines	134.774701
Agmatine|C00179	148.1557466	-1	[M+NH4]+	QYPPJABKJHAVHS-UHFFFAOYSA-N	C5H14N4	C(CCN=C(N)N)CN	Guanidines	133.6875374
Benzoate|C00180	123.0440795	-1	[M+H]+	WPYMKLBDIGXBTP-UHFFFAOYSA-N	C7H6O2	C1=CC=C(C=C1)C(=O)O	Benzoic acids	124.8694449
Benzoate|C00180	105.0334795	-1	[M+H-H2O]+	WPYMKLBDIGXBTP-UHFFFAOYSA-N	C7H6O2	C1=CC=C(C=C1)C(=O)O	Benzoic acids	120.0198736
Benzoate|C00180	145.0260795	-1	[M+Na]+	WPYMKLBDIGXBTP-UHFFFAOYSA-N	C7H6O2	C1=CC=C(C=C1)C(=O)O	Benzoic acids	130.7055072
Benzoate|C00180	140.0706795	-1	[M+NH4]+	WPYMKLBDIGXBTP-UHFFFAOYSA-N	C7H6O2	C1=CC=C(C=C1)C(=O)O	Benzoic acids	129.3979354
D-Xylose|C00181	151.0601235	-1	[M+H]+	SRBFZHDQGSBBOR-IOVATXLUSA-N	C5H10O5	C1[C@H]([C@@H]([C@H](C(O1)O)O)O)O	Pentoses	134.1735708
D-Xylose|C00181	133.0495235	-1	[M+H-H2O]+	SRBFZHDQGSBBOR-IOVATXLUSA-N	C5H10O5	C1[C@H]([C@@H]([C@H](C(O1)O)O)O)O	Pentoses	129.6006265
D-Xylose|C00181	173.0421235	-1	[M+Na]+	SRBFZHDQGSBBOR-IOVATXLUSA-N	C5H10O5	C1[C@H]([C@@H]([C@H](C(O1)O)O)O)O	Pentoses	139.6692643
D-Xylose|C00181	168.0867235	-1	[M+NH4]+	SRBFZHDQGSBBOR-IOVATXLUSA-N	C5H10O5	C1[C@H]([C@@H]([C@H](C(O1)O)O)O)O	Pentoses	138.4386777
Glycogen|C00182	667.2291587	-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	238.0162172
Glycogen|C00182	649.2185587	-1	[M+H-H2O]+	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	237.3844534
Glycogen|C00182	689.2111587	-1	[M+Na]+	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	238.706238
Glycogen|C00182	684.2557587	-1	[M+NH4]+	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	238.5584453
L-Valine|C00183	118.0862787	-1	[M+H]+	KZSNJWFQEVHDMF-BYPYZUCNSA-N	C5H11NO2	CC(C)[C@@H](C(=O)O)N	Valine and derivatives	129.493101
L-Valine|C00183	100.0756787	-1	[M+H-H2O]+	KZSNJWFQEVHDMF-BYPYZUCNSA-N	C5H11NO2	CC(C)[C@@H](C(=O)O)N	Valine and derivatives	125.3444272
L-Valine|C00183	140.0682787	-1	[M+Na]+	KZSNJWFQEVHDMF-BYPYZUCNSA-N	C5H11NO2	CC(C)[C@@H](C(=O)O)N	Valine and derivatives	134.4763244
L-Valine|C00183	135.1128787	-1	[M+NH4]+	KZSNJWFQEVHDMF-BYPYZUCNSA-N	C5H11NO2	CC(C)[C@@H](C(=O)O)N	Valine and derivatives	133.3607442
Glycerone|C00184	91.0389941	-1	[M+H]+	RXKJFZQQPQGTFL-UHFFFAOYSA-N	C3H6O3	C(C(=O)CO)O	Monosaccharides	123.6804989
Glycerone|C00184	73.0283941	-1	[M+H-H2O]+	RXKJFZQQPQGTFL-UHFFFAOYSA-N	C3H6O3	C(C(=O)CO)O	Monosaccharides	119.2823139
Glycerone|C00184	113.0209941	-1	[M+Na]+	RXKJFZQQPQGTFL-UHFFFAOYSA-N	C3H6O3	C(C(=O)CO)O	Monosaccharides	128.9714731
Glycerone|C00184	108.0655941	-1	[M+NH4]+	RXKJFZQQPQGTFL-UHFFFAOYSA-N	C3H6O3	C(C(=O)CO)O	Monosaccharides	127.7862143
Cellobiose|C00185	343.1235117	-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	178.1373842
Cellobiose|C00185	325.1129117	-1	[M+H-H2O]+	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	175.1807532
Cellobiose|C00185	365.1055117	-1	[M+Na]+	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	181.6517759
Cellobiose|C00185	360.1501117	-1	[M+NH4]+	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	180.8686112
(S)-Lactate|C00186	91.0389941	-1	[M+H]+	JVTAAEKCZFNVCJ-REOHCLBHSA-N	C3H6O3	C[C@@H](C(=O)O)O	Alpha hydroxy acids and derivatives	125.9372657
(S)-Lactate|C00186	73.0283941	-1	[M+H-H2O]+	JVTAAEKCZFNVCJ-REOHCLBHSA-N	C3H6O3	C[C@@H](C(=O)O)O	Alpha hydroxy acids and derivatives	121.5505291
(S)-Lactate|C00186	113.0209941	-1	[M+Na]+	JVTAAEKCZFNVCJ-REOHCLBHSA-N	C3H6O3	C[C@@H](C(=O)O)O	Alpha hydroxy acids and derivatives	131.2140614
(S)-Lactate|C00186	108.0655941	-1	[M+NH4]+	JVTAAEKCZFNVCJ-REOHCLBHSA-N	C3H6O3	C[C@@H](C(=O)O)O	Alpha hydroxy acids and derivatives	130.0320184
Cholesterol|C00187	387.3621665	-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	204.2307464
Cholesterol|C00187	369.3515665	-1	[M+H-H2O]+	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	202.0635881
Cholesterol|C00187	409.3441665	-1	[M+Na]+	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	206.7965082
Cholesterol|C00187	404.3887665	-1	[M+NH4]+	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	206.2257416
L-Threonine|C00188	120.0655432	-1	[M+H]+	AYFVYJQAPQTCCC-GBXIJSLDSA-N	C4H9NO3	C[C@H]([C@@H](C(=O)O)N)O	L-alpha-amino acids	130.3939344
L-Threonine|C00188	102.0549432	-1	[M+H-H2O]+	AYFVYJQAPQTCCC-GBXIJSLDSA-N	C4H9NO3	C[C@H]([C@@H](C(=O)O)N)O	L-alpha-amino acids	126.2072321
L-Threonine|C00188	142.0475432	-1	[M+Na]+	AYFVYJQAPQTCCC-GBXIJSLDSA-N	C4H9NO3	C[C@H]([C@@H](C(=O)O)N)O	L-alpha-amino acids	135.4233789
L-Threonine|C00188	137.0921432	-1	[M+NH4]+	AYFVYJQAPQTCCC-GBXIJSLDSA-N	C4H9NO3	C[C@H]([C@@H](C(=O)O)N)O	L-alpha-amino acids	134.2973982
Ethanolamine|C00189	62.0600639	-1	[M+H]+	HZAXFHJVJLSVMW-UHFFFAOYSA-N	C2H7NO	C(CO)N	1,2-aminoalcohols	121.2342601
Ethanolamine|C00189	44.0494639	-1	[M+H-H2O]+	HZAXFHJVJLSVMW-UHFFFAOYSA-N	C2H7NO	C(CO)N	1,2-aminoalcohols	116.7065417
Ethanolamine|C00189	84.0420639	-1	[M+Na]+	HZAXFHJVJLSVMW-UHFFFAOYSA-N	C2H7NO	C(CO)N	1,2-aminoalcohols	126.6875852
Ethanolamine|C00189	79.0866639	-1	[M+NH4]+	HZAXFHJVJLSVMW-UHFFFAOYSA-N	C2H7NO	C(CO)N	1,2-aminoalcohols	125.4653237
UDP-D-xylose|C00190	537.0517561	-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	208.2932939
UDP-D-xylose|C00190	519.0411561	-1	[M+H-H2O]+	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	206.6382953
UDP-D-xylose|C00190	559.0337561	-1	[M+Na]+	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	210.2203404
UDP-D-xylose|C00190	554.0783561	-1	[M+NH4]+	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	209.7948466
D-Glucuronate|C00191	195.0499527	-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	143.4641218
D-Glucuronate|C00191	177.0393527	-1	[M+H-H2O]+	AEMOLEFTQBMNLQ-AQKNRBDQSA-N	C6H10O7	[C@@H]1([C@@H]([C@H](OC([C@@H]1O)O)C(=O)O)O)O	Glucuronic acid derivatives	139.2912598
D-Glucuronate|C00191	217.0319527	-1	[M+Na]+	AEMOLEFTQBMNLQ-AQKNRBDQSA-N	C6H10O7	[C@@H]1([C@@H]([C@H](OC([C@@H]1O)O)C(=O)O)O)O	Glucuronic acid derivatives	148.4684983
D-Glucuronate|C00191	212.0765527	-1	[M+NH4]+	AEMOLEFTQBMNLQ-AQKNRBDQSA-N	C6H10O7	[C@@H]1([C@@H]([C@H](OC([C@@H]1O)O)C(=O)O)O)O	Glucuronic acid derivatives	147.3489474
Aromatic aldehyde|C00193	107.0491649	-1	[M+H]+	HUMNYLRZRPPJDN-UHFFFAOYSA-N	C7H6O	C1=CC=C(C=C1)C=O	Benzoyl derivatives	120.9521376
Aromatic aldehyde|C00193	89.0385649	-1	[M+H-H2O]+	HUMNYLRZRPPJDN-UHFFFAOYSA-N	C7H6O	C1=CC=C(C=C1)C=O	Benzoyl derivatives	115.9394284
Aromatic aldehyde|C00193	129.0311649	-1	[M+Na]+	HUMNYLRZRPPJDN-UHFFFAOYSA-N	C7H6O	C1=CC=C(C=C1)C=O	Benzoyl derivatives	126.9889856
Aromatic aldehyde|C00193	124.0757649	-1	[M+NH4]+	HUMNYLRZRPPJDN-UHFFFAOYSA-N	C7H6O	C1=CC=C(C=C1)C=O	Benzoyl derivatives	125.6359943
2,3-Dihydroxybenzoate|C00196	155.0339087	-1	[M+H]+	GLDQAMYCGOIJDV-UHFFFAOYSA-N	C7H6O4	C1=CC(=C(C(=C1)O)O)C(=O)O	Salicylic acids	132.7212035
2,3-Dihydroxybenzoate|C00196	137.0233087	-1	[M+H-H2O]+	GLDQAMYCGOIJDV-UHFFFAOYSA-N	C7H6O4	C1=CC(=C(C(=C1)O)O)C(=O)O	Salicylic acids	128.1820761
2,3-Dihydroxybenzoate|C00196	177.0159087	-1	[M+Na]+	GLDQAMYCGOIJDV-UHFFFAOYSA-N	C7H6O4	C1=CC(=C(C(=C1)O)O)C(=O)O	Salicylic acids	138.1755977
2,3-Dihydroxybenzoate|C00196	172.0605087	-1	[M+NH4]+	GLDQAMYCGOIJDV-UHFFFAOYSA-N	C7H6O4	C1=CC(=C(C(=C1)O)O)C(=O)O	Salicylic acids	136.9543227
3-Phospho-D-glycerate|C00197	187.0002393	-1	[M+H]+	OSJPPGNTCRNQQC-UWTATZPHSA-N	C3H7O7P	C([C@H](C(=O)O)O)OP(=O)(O)O	Sugar acids and derivatives	140.6948555
3-Phospho-D-glycerate|C00197	168.9896393	-1	[M+H-H2O]+	OSJPPGNTCRNQQC-UWTATZPHSA-N	C3H7O7P	C([C@H](C(=O)O)O)OP(=O)(O)O	Sugar acids and derivatives	136.9076378
3-Phospho-D-glycerate|C00197	208.9822393	-1	[M+Na]+	OSJPPGNTCRNQQC-UWTATZPHSA-N	C3H7O7P	C([C@H](C(=O)O)O)OP(=O)(O)O	Sugar acids and derivatives	145.2320762
3-Phospho-D-glycerate|C00197	204.0268393	-1	[M+NH4]+	OSJPPGNTCRNQQC-UWTATZPHSA-N	C3H7O7P	C([C@H](C(=O)O)O)OP(=O)(O)O	Sugar acids and derivatives	144.2174912
D-Glucono-1,5-lactone|C00198	179.0550381	-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	140.0373191
D-Glucono-1,5-lactone|C00198	161.0444381	-1	[M+H-H2O]+	PHOQVHQSTUBQQK-SQOUGZDYSA-N	C6H10O6	C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)O	Gluconolactones	135.7367119
D-Glucono-1,5-lactone|C00198	201.0370381	-1	[M+Na]+	PHOQVHQSTUBQQK-SQOUGZDYSA-N	C6H10O6	C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)O	Gluconolactones	145.1986048
D-Glucono-1,5-lactone|C00198	196.0816381	-1	[M+NH4]+	PHOQVHQSTUBQQK-SQOUGZDYSA-N	C6H10O6	C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)O	Gluconolactones	144.04359
D-Ribulose 5-phosphate|C00199	231.026454	-1	[M+H]+	FNZLKVNUWIIPSJ-UHNVWZDZSA-N	C5H11O8P	C([C@H]([C@H](C(=O)CO)O)O)OP(=O)(O)O	Pentose phosphates	148.3096513
D-Ribulose 5-phosphate|C00199	213.015854	-1	[M+H-H2O]+	FNZLKVNUWIIPSJ-UHNVWZDZSA-N	C5H11O8P	C([C@H]([C@H](C(=O)CO)O)O)OP(=O)(O)O	Pentose phosphates	144.8027632
D-Ribulose 5-phosphate|C00199	253.008454	-1	[M+Na]+	FNZLKVNUWIIPSJ-UHNVWZDZSA-N	C5H11O8P	C([C@H]([C@H](C(=O)CO)O)O)OP(=O)(O)O	Pentose phosphates	152.502188
D-Ribulose 5-phosphate|C00199	248.053054	-1	[M+NH4]+	FNZLKVNUWIIPSJ-UHNVWZDZSA-N	C5H11O8P	C([C@H]([C@H](C(=O)CO)O)O)OP(=O)(O)O	Pentose phosphates	151.5655399
Phenazine methosulfate|C00200	307.074728	-1	[M+H]+	RXGJTUSBYWCRBK-UHFFFAOYSA-M	C14H14N2O4S	C[N+]1=C2C=CC=CC2=NC3=CC=CC=C31.COS(=O)(=O)[O-]	Phenazines and derivatives	167.9320024
Phenazine methosulfate|C00200	289.064128	-1	[M+H-H2O]+	RXGJTUSBYWCRBK-UHFFFAOYSA-M	C14H14N2O4S	C[N+]1=C2C=CC=CC2=NC3=CC=CC=C31.COS(=O)(=O)[O-]	Phenazines and derivatives	164.5864122
Phenazine methosulfate|C00200	329.056728	-1	[M+Na]+	RXGJTUSBYWCRBK-UHFFFAOYSA-M	C14H14N2O4S	C[N+]1=C2C=CC=CC2=NC3=CC=CC=C31.COS(=O)(=O)[O-]	Phenazines and derivatives	171.9218778
Phenazine methosulfate|C00200	324.101328	-1	[M+NH4]+	RXGJTUSBYWCRBK-UHFFFAOYSA-M	C14H14N2O4S	C[N+]1=C2C=CC=CC2=NC3=CC=CC=C31.COS(=O)(=O)[O-]	Phenazines and derivatives	171.0314626
Isoflurophate|C00202	185.0737593	-1	[M+H]+	MUCZHBLJLSDCSD-UHFFFAOYSA-N	C6H14FO3P	CC(C)OP(=O)(OC(C)C)F	Phosphate esters	142.127794
Isoflurophate|C00202	167.0631593	-1	[M+H-H2O]+	MUCZHBLJLSDCSD-UHFFFAOYSA-N	C6H14FO3P	CC(C)OP(=O)(OC(C)C)F	Phosphate esters	138.5089294
Isoflurophate|C00202	207.0557593	-1	[M+Na]+	MUCZHBLJLSDCSD-UHFFFAOYSA-N	C6H14FO3P	CC(C)OP(=O)(OC(C)C)F	Phosphate esters	146.4596303
Isoflurophate|C00202	202.1003593	-1	[M+NH4]+	MUCZHBLJLSDCSD-UHFFFAOYSA-N	C6H14FO3P	CC(C)OP(=O)(OC(C)C)F	Phosphate esters	145.4913331
2-Dehydro-3-deoxy-D-gluconate|C00204	179.0550381	-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	139.704625
2-Dehydro-3-deoxy-D-gluconate|C00204	161.0444381	-1	[M+H-H2O]+	WPAMZTWLKIDIOP-WVZVXSGGSA-N	C6H10O6	C([C@@H]([C@@H](CO)O)O)C(=O)C(=O)O	Medium-chain keto acids and derivatives	135.8698934
2-Dehydro-3-deoxy-D-gluconate|C00204	201.0370381	-1	[M+Na]+	WPAMZTWLKIDIOP-WVZVXSGGSA-N	C6H10O6	C([C@@H]([C@@H](CO)O)O)C(=O)C(=O)O	Medium-chain keto acids and derivatives	144.3001357
2-Dehydro-3-deoxy-D-gluconate|C00204	196.0816381	-1	[M+NH4]+	WPAMZTWLKIDIOP-WVZVXSGGSA-N	C6H10O6	C([C@@H]([C@@H](CO)O)O)C(=O)C(=O)O	Medium-chain keto acids and derivatives	143.272383
dADP|C00206	412.0418004	-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	185.7994365
dADP|C00206	394.0312004	-1	[M+H-H2O]+	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	183.3066878
dADP|C00206	434.0238004	-1	[M+Na]+	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	188.7470099
dADP|C00206	429.0684004	-1	[M+NH4]+	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	188.091671
Oxalate|C00209	91.00260856	-1	[M+H]+	MUBZPKHOEPUJKR-UHFFFAOYSA-N	C2H2O4	C(=O)(C(=O)O)O	Dicarboxylic acids and derivatives	125.68279
Oxalate|C00209	72.99200856	-1	[M+H-H2O]+	MUBZPKHOEPUJKR-UHFFFAOYSA-N	C2H2O4	C(=O)(C(=O)O)O	Dicarboxylic acids and derivatives	121.2790469
Oxalate|C00209	112.9846086	-1	[M+Na]+	MUBZPKHOEPUJKR-UHFFFAOYSA-N	C2H2O4	C(=O)(C(=O)O)O	Dicarboxylic acids and derivatives	130.9806185
Oxalate|C00209	108.0292086	-1	[M+NH4]+	MUBZPKHOEPUJKR-UHFFFAOYSA-N	C2H2O4	C(=O)(C(=O)O)O	Dicarboxylic acids and derivatives	129.793808
Adenosine|C00212	268.104054	-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	161.6744101
Adenosine|C00212	250.093454	-1	[M+H-H2O]+	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	158.0612984
Adenosine|C00212	290.086054	-1	[M+Na]+	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	165.9918062
Adenosine|C00212	285.130654	-1	[M+NH4]+	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	165.0274694
Sarcosine|C00213	90.05497852	-1	[M+H]+	FSYKKLYZXJSNPZ-UHFFFAOYSA-N	C3H7NO2	CNCC(=O)O	Alpha amino acids	124.1300963
Sarcosine|C00213	72.04437852	-1	[M+H-H2O]+	FSYKKLYZXJSNPZ-UHFFFAOYSA-N	C3H7NO2	CNCC(=O)O	Alpha amino acids	119.7608428
Sarcosine|C00213	112.0369785	-1	[M+Na]+	FSYKKLYZXJSNPZ-UHFFFAOYSA-N	C3H7NO2	CNCC(=O)O	Alpha amino acids	129.3858687
Sarcosine|C00213	107.0815785	-1	[M+NH4]+	FSYKKLYZXJSNPZ-UHFFFAOYSA-N	C3H7NO2	CNCC(=O)O	Alpha amino acids	128.2085344
Thymidine|C00214	243.0975717	-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	154.3149113
Thymidine|C00214	225.0869717	-1	[M+H-H2O]+	IQFYYKKMVGJFEH-XLPZGREQSA-N	C10H14N2O5	CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O	Pyrimidine 2'-deoxyribonucleosides	150.522687
Thymidine|C00214	265.0795717	-1	[M+Na]+	IQFYYKKMVGJFEH-XLPZGREQSA-N	C10H14N2O5	CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O	Pyrimidine 2'-deoxyribonucleosides	158.8521961
Thymidine|C00214	260.1241717	-1	[M+NH4]+	IQFYYKKMVGJFEH-XLPZGREQSA-N	C10H14N2O5	CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O	Pyrimidine 2'-deoxyribonucleosides	157.8381722
Arachidonate|C00219	305.2475305	-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	182.8343741
Arachidonate|C00219	287.2369305	-1	[M+H-H2O]+	YZXBAPSDXZZRGB-DOFZRALJSA-N	C20H32O2	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O	Long-chain fatty acids	179.8543627
Arachidonate|C00219	327.2295305	-1	[M+Na]+	YZXBAPSDXZZRGB-DOFZRALJSA-N	C20H32O2	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O	Long-chain fatty acids	186.3880005
Arachidonate|C00219	322.2741305	-1	[M+NH4]+	YZXBAPSDXZZRGB-DOFZRALJSA-N	C20H32O2	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O	Long-chain fatty acids	185.594967
Methylene blue|C00220	320.0982964	-1	[M+H]+	CXKWCBBOMKCUKX-UHFFFAOYSA-M	C16H18ClN3S	CN(C)C1=CC2=C(C=C1)N=C3C=CC(=[N+](C)C)C=C3S2.[Cl-]	Benzothiazines	182.956346
Methylene blue|C00220	302.0876964	-1	[M+H-H2O]+	CXKWCBBOMKCUKX-UHFFFAOYSA-M	C16H18ClN3S	CN(C)C1=CC2=C(C=C1)N=C3C=CC(=[N+](C)C)C=C3S2.[Cl-]	Benzothiazines	180.1085588
Methylene blue|C00220	342.0802964	-1	[M+Na]+	CXKWCBBOMKCUKX-UHFFFAOYSA-M	C16H18ClN3S	CN(C)C1=CC2=C(C=C1)N=C3C=CC(=[N+](C)C)C=C3S2.[Cl-]	Benzothiazines	186.3430497
Methylene blue|C00220	337.1248964	-1	[M+NH4]+	CXKWCBBOMKCUKX-UHFFFAOYSA-M	C16H18ClN3S	CN(C)C1=CC2=C(C=C1)N=C3C=CC(=[N+](C)C)C=C3S2.[Cl-]	Benzothiazines	185.5881745
3-Oxopropanoate|C00222	89.02334402	-1	[M+H]+	OAKURXIZZOAYBC-UHFFFAOYSA-N	C3H4O3	C(C=O)C(=O)O	1,3-dicarbonyl compounds	123.9245798
3-Oxopropanoate|C00222	71.01274402	-1	[M+H-H2O]+	OAKURXIZZOAYBC-UHFFFAOYSA-N	C3H4O3	C(C=O)C(=O)O	1,3-dicarbonyl compounds	119.5144957
3-Oxopropanoate|C00222	111.005344	-1	[M+Na]+	OAKURXIZZOAYBC-UHFFFAOYSA-N	C3H4O3	C(C=O)C(=O)O	1,3-dicarbonyl compounds	129.2302743
3-Oxopropanoate|C00222	106.049944	-1	[M+NH4]+	OAKURXIZZOAYBC-UHFFFAOYSA-N	C3H4O3	C(C=O)C(=O)O	1,3-dicarbonyl compounds	128.0416786
p-Coumaroyl-CoA|C00223	914.1592887	-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	265.762968
p-Coumaroyl-CoA|C00223	896.1486887	-1	[M+H-H2O]+	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	266.2297934
p-Coumaroyl-CoA|C00223	936.1412887	-1	[M+Na]+	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	265.1324031
p-Coumaroyl-CoA|C00223	931.1858887	-1	[M+NH4]+	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	265.2803396
Adenylyl sulfate|C00224	428.0271994	-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	188.4493836
Adenylyl sulfate|C00224	410.0165994	-1	[M+H-H2O]+	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	186.0552628
Adenylyl sulfate|C00224	450.0091994	-1	[M+Na]+	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	191.2764297
Adenylyl sulfate|C00224	445.0537994	-1	[M+NH4]+	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	190.6482727
Methyl viologen|C00225	257.0607039	-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	164.1868841
Methyl viologen|C00225	239.0501039	-1	[M+H-H2O]+	FIKAKWIAUPDISJ-UHFFFAOYSA-L	C12H14Cl2N2	C[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)C.[Cl-].[Cl-]	Bipyridines and oligopyridines	160.594046
Methyl viologen|C00225	279.0427039	-1	[M+Na]+	FIKAKWIAUPDISJ-UHFFFAOYSA-L	C12H14Cl2N2	C[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)C.[Cl-].[Cl-]	Bipyridines and oligopyridines	168.4835582
Methyl viologen|C00225	274.0873039	-1	[M+NH4]+	FIKAKWIAUPDISJ-UHFFFAOYSA-L	C12H14Cl2N2	C[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)C.[Cl-].[Cl-]	Bipyridines and oligopyridines	167.5235071
Acetyl phosphate|C00227	140.9947599	-1	[M+H]+	LIPOUNRJVLNBCD-UHFFFAOYSA-N	C2H5O5P	CC(=O)OP(=O)(O)O	Acyl monophosphates	132.7973348
Acetyl phosphate|C00227	122.9841599	-1	[M+H-H2O]+	LIPOUNRJVLNBCD-UHFFFAOYSA-N	C2H5O5P	CC(=O)OP(=O)(O)O	Acyl monophosphates	128.7009304
Acetyl phosphate|C00227	162.9767599	-1	[M+Na]+	LIPOUNRJVLNBCD-UHFFFAOYSA-N	C2H5O5P	CC(=O)OP(=O)(O)O	Acyl monophosphates	137.7155836
Acetyl phosphate|C00227	158.0213599	-1	[M+NH4]+	LIPOUNRJVLNBCD-UHFFFAOYSA-N	C2H5O5P	CC(=O)OP(=O)(O)O	Acyl monophosphates	136.6147613
3,4-Dihydroxybenzoate|C00230	155.0339087	-1	[M+H]+	YQUVCSBJEUQKSH-UHFFFAOYSA-N	C7H6O4	C1=CC(=C(C=C1C(=O)O)O)O	Hydroxybenzoic acid derivatives	132.7920894
3,4-Dihydroxybenzoate|C00230	137.0233087	-1	[M+H-H2O]+	YQUVCSBJEUQKSH-UHFFFAOYSA-N	C7H6O4	C1=CC(=C(C=C1C(=O)O)O)O	Hydroxybenzoic acid derivatives	128.2720379
3,4-Dihydroxybenzoate|C00230	177.0159087	-1	[M+Na]+	YQUVCSBJEUQKSH-UHFFFAOYSA-N	C7H6O4	C1=CC(=C(C=C1C(=O)O)O)O	Hydroxybenzoic acid derivatives	138.223155
3,4-Dihydroxybenzoate|C00230	172.0605087	-1	[M+NH4]+	YQUVCSBJEUQKSH-UHFFFAOYSA-N	C7H6O4	C1=CC(=C(C=C1C(=O)O)O)O	Hydroxybenzoic acid derivatives	137.007143
Succinate semialdehyde|C00232	103.0389941	-1	[M+H]+	UIUJIQZEACWQSV-UHFFFAOYSA-N	C4H6O3	C(CC(=O)O)C=O	Straight chain fatty acids	125.6852352
Succinate semialdehyde|C00232	85.0283941	-1	[M+H-H2O]+	UIUJIQZEACWQSV-UHFFFAOYSA-N	C4H6O3	C(CC(=O)O)C=O	Straight chain fatty acids	121.3735493
Succinate semialdehyde|C00232	125.0209941	-1	[M+Na]+	UIUJIQZEACWQSV-UHFFFAOYSA-N	C4H6O3	C(CC(=O)O)C=O	Straight chain fatty acids	130.8691624
Succinate semialdehyde|C00232	120.0655941	-1	[M+NH4]+	UIUJIQZEACWQSV-UHFFFAOYSA-N	C4H6O3	C(CC(=O)O)C=O	Straight chain fatty acids	129.7081742
4-Methyl-2-oxopentanoate|C00233	131.0702943	-1	[M+H]+	BKAJNAXTPSGJCU-UHFFFAOYSA-N	C6H10O3	CC(C)CC(=O)C(=O)O	Short-chain keto acids and derivatives	130.0348827
4-Methyl-2-oxopentanoate|C00233	113.0596943	-1	[M+H-H2O]+	BKAJNAXTPSGJCU-UHFFFAOYSA-N	C6H10O3	CC(C)CC(=O)C(=O)O	Short-chain keto acids and derivatives	125.8970072
4-Methyl-2-oxopentanoate|C00233	153.0522943	-1	[M+Na]+	BKAJNAXTPSGJCU-UHFFFAOYSA-N	C6H10O3	CC(C)CC(=O)C(=O)O	Short-chain keto acids and derivatives	135.0040027
4-Methyl-2-oxopentanoate|C00233	148.0968943	-1	[M+NH4]+	BKAJNAXTPSGJCU-UHFFFAOYSA-N	C6H10O3	CC(C)CC(=O)C(=O)O	Short-chain keto acids and derivatives	133.8916891
10-Formyltetrahydrofolate|C00234	474.1731963	-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	203.4282208
10-Formyltetrahydrofolate|C00234	456.1625963	-1	[M+H-H2O]+	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	201.6760588
10-Formyltetrahydrofolate|C00234	496.1551963	-1	[M+Na]+	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	205.4757596
10-Formyltetrahydrofolate|C00234	491.1997963	-1	[M+NH4]+	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	205.0229269
Dimethylallyl diphosphate|C00235	247.0131261	-1	[M+H]+	CBIDRCWHNCKSTO-UHFFFAOYSA-N	C5H12O7P2	CC(=CCOP(=O)(O)OP(=O)(O)O)C	Isoprenoid phosphates	153.3288391
Dimethylallyl diphosphate|C00235	229.0025261	-1	[M+H-H2O]+	CBIDRCWHNCKSTO-UHFFFAOYSA-N	C5H12O7P2	CC(=CCOP(=O)(O)OP(=O)(O)O)C	Isoprenoid phosphates	149.8962977
Dimethylallyl diphosphate|C00235	268.9951261	-1	[M+Na]+	CBIDRCWHNCKSTO-UHFFFAOYSA-N	C5H12O7P2	CC(=CCOP(=O)(O)OP(=O)(O)O)C	Isoprenoid phosphates	157.4300077
Dimethylallyl diphosphate|C00235	264.0397261	-1	[M+NH4]+	CBIDRCWHNCKSTO-UHFFFAOYSA-N	C5H12O7P2	CC(=CCOP(=O)(O)OP(=O)(O)O)C	Isoprenoid phosphates	156.5140141
3-Phospho-D-glyceroyl phosphate|C00236	266.9665698	-1	[M+H]+	LJQLQCAXBUHEAZ-UWTATZPHSA-N	C3H8O10P2	C([C@H](C(=O)OP(=O)(O)O)O)OP(=O)(O)O	Acyl monophosphates	154.195407
3-Phospho-D-glyceroyl phosphate|C00236	248.9559698	-1	[M+H-H2O]+	LJQLQCAXBUHEAZ-UWTATZPHSA-N	C3H8O10P2	C([C@H](C(=O)OP(=O)(O)O)O)OP(=O)(O)O	Acyl monophosphates	150.9176925
3-Phospho-D-glyceroyl phosphate|C00236	288.9485698	-1	[M+Na]+	LJQLQCAXBUHEAZ-UWTATZPHSA-N	C3H8O10P2	C([C@H](C(=O)OP(=O)(O)O)O)OP(=O)(O)O	Acyl monophosphates	158.1067319
3-Phospho-D-glyceroyl phosphate|C00236	283.9931698	-1	[M+NH4]+	LJQLQCAXBUHEAZ-UWTATZPHSA-N	C3H8O10P2	C([C@H](C(=O)OP(=O)(O)O)O)OP(=O)(O)O	Acyl monophosphates	157.2336147
dCMP|C00239	308.0642365	-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	166.8733158
dCMP|C00239	290.0536365	-1	[M+H-H2O]+	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	163.6150454
dCMP|C00239	330.0462365	-1	[M+Na]+	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	170.7564567
dCMP|C00239	325.0908365	-1	[M+NH4]+	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	169.8901163
Guanine|C00242	152.0567098	-1	[M+H]+	UYTPUPDQBNUYGX-UHFFFAOYSA-N	C5H5N5O	C1=NC2=C(N1)C(=O)N=C(N2)N	Purines and purine derivatives	132.4203591
Guanine|C00242	134.0461098	-1	[M+H-H2O]+	UYTPUPDQBNUYGX-UHFFFAOYSA-N	C5H5N5O	C1=NC2=C(N1)C(=O)N=C(N2)N	Purines and purine derivatives	127.7684975
Guanine|C00242	174.0387098	-1	[M+Na]+	UYTPUPDQBNUYGX-UHFFFAOYSA-N	C5H5N5O	C1=NC2=C(N1)C(=O)N=C(N2)N	Purines and purine derivatives	138.0127438
Guanine|C00242	169.0833098	-1	[M+NH4]+	UYTPUPDQBNUYGX-UHFFFAOYSA-N	C5H5N5O	C1=NC2=C(N1)C(=O)N=C(N2)N	Purines and purine derivatives	136.7603259
Nitrate|C00244	64.0029429	-1	[M+H]+	GRYLNZFGIOXLOG-UHFFFAOYSA-N	HNO3	[N+](=O)(O)[O-]	Non-metal nitrates	108.9876861
Nitrate|C00244	45.9923429	-1	[M+H-H2O]+	GRYLNZFGIOXLOG-UHFFFAOYSA-N	HNO3	[N+](=O)(O)[O-]	Non-metal nitrates	104.4584009
Nitrate|C00244	85.9849429	-1	[M+Na]+	GRYLNZFGIOXLOG-UHFFFAOYSA-N	HNO3	[N+](=O)(O)[O-]	Non-metal nitrates	114.4469919
Nitrate|C00244	81.0295429	-1	[M+NH4]+	GRYLNZFGIOXLOG-UHFFFAOYSA-N	HNO3	[N+](=O)(O)[O-]	Non-metal nitrates	113.2229913
Taurine|C00245	126.0219641	-1	[M+H]+	XOAAWQZATWQOTB-UHFFFAOYSA-N	C2H7NO3S	C(CS(=O)(=O)O)N	Organosulfonic acids	129.749642
Taurine|C00245	108.0113641	-1	[M+H-H2O]+	XOAAWQZATWQOTB-UHFFFAOYSA-N	C2H7NO3S	C(CS(=O)(=O)O)N	Organosulfonic acids	125.596764
Taurine|C00245	148.0039641	-1	[M+Na]+	XOAAWQZATWQOTB-UHFFFAOYSA-N	C2H7NO3S	C(CS(=O)(=O)O)N	Organosulfonic acids	134.738135
Taurine|C00245	143.0485641	-1	[M+NH4]+	XOAAWQZATWQOTB-UHFFFAOYSA-N	C2H7NO3S	C(CS(=O)(=O)O)N	Organosulfonic acids	133.6213532
Butanoic acid|C00246	89.05972956	-1	[M+H]+	FERIUCNNQQJTOY-UHFFFAOYSA-N	C4H8O2	CCCC(=O)O	Straight chain fatty acids	123.4859186
Butanoic acid|C00246	71.04912956	-1	[M+H-H2O]+	FERIUCNNQQJTOY-UHFFFAOYSA-N	C4H8O2	CCCC(=O)O	Straight chain fatty acids	119.0294941
Butanoic acid|C00246	111.0417296	-1	[M+Na]+	FERIUCNNQQJTOY-UHFFFAOYSA-N	C4H8O2	CCCC(=O)O	Straight chain fatty acids	128.8481666
Butanoic acid|C00246	106.0863296	-1	[M+NH4]+	FERIUCNNQQJTOY-UHFFFAOYSA-N	C4H8O2	CCCC(=O)O	Straight chain fatty acids	127.6468232
L-Sorbose|C00247	181.0706882	-1	[M+H]+	LKDRXBCSQODPBY-AMVSKUEXSA-N	C6H12O6	C1[C@@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O	Monosaccharides	140.4330575
L-Sorbose|C00247	163.0600882	-1	[M+H-H2O]+	LKDRXBCSQODPBY-AMVSKUEXSA-N	C6H12O6	C1[C@@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O	Monosaccharides	136.1674365
L-Sorbose|C00247	203.0526882	-1	[M+Na]+	LKDRXBCSQODPBY-AMVSKUEXSA-N	C6H12O6	C1[C@@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O	Monosaccharides	145.551518
L-Sorbose|C00247	198.0972882	-1	[M+NH4]+	LKDRXBCSQODPBY-AMVSKUEXSA-N	C6H12O6	C1[C@@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O	Monosaccharides	144.4061684
Lipoamide|C00248	206.0668062	-1	[M+H]+	FCCDDURTIIUXBY-UHFFFAOYSA-N	C8H15NOS2	C1CSSC1CCCCC(=O)N	Lipoamides	143.5160251
Lipoamide|C00248	188.0562062	-1	[M+H-H2O]+	FCCDDURTIIUXBY-UHFFFAOYSA-N	C8H15NOS2	C1CSSC1CCCCC(=O)N	Lipoamides	139.7095427
Lipoamide|C00248	228.0488062	-1	[M+Na]+	FCCDDURTIIUXBY-UHFFFAOYSA-N	C8H15NOS2	C1CSSC1CCCCC(=O)N	Lipoamides	148.0737745
Lipoamide|C00248	223.0934062	-1	[M+NH4]+	FCCDDURTIIUXBY-UHFFFAOYSA-N	C8H15NOS2	C1CSSC1CCCCC(=O)N	Lipoamides	147.0548465
Hexadecanoic acid|C00249	257.2475305	-1	[M+H]+	IPCSVZSSVZVIGE-UHFFFAOYSA-N	C16H32O2	CCCCCCCCCCCCCCCC(=O)O	Long-chain fatty acids	172.1568029
Hexadecanoic acid|C00249	239.2369305	-1	[M+H-H2O]+	IPCSVZSSVZVIGE-UHFFFAOYSA-N	C16H32O2	CCCCCCCCCCCCCCCC(=O)O	Long-chain fatty acids	168.9898654
Hexadecanoic acid|C00249	279.2295305	-1	[M+Na]+	IPCSVZSSVZVIGE-UHFFFAOYSA-N	C16H32O2	CCCCCCCCCCCCCCCC(=O)O	Long-chain fatty acids	175.9379355
Hexadecanoic acid|C00249	274.2741305	-1	[M+NH4]+	IPCSVZSSVZVIGE-UHFFFAOYSA-N	C16H32O2	CCCCCCCCCCCCCCCC(=O)O	Long-chain fatty acids	175.0936837
Pyridoxal|C00250	168.0655432	-1	[M+H]+	RADKZDMFGJYCBB-UHFFFAOYSA-N	C8H9NO3	CC1=NC=C(C(=C1O)C=O)CO	Pyridoxals and derivatives	135.5965362
Pyridoxal|C00250	150.0549432	-1	[M+H-H2O]+	RADKZDMFGJYCBB-UHFFFAOYSA-N	C8H9NO3	CC1=NC=C(C(=C1O)C=O)CO	Pyridoxals and derivatives	131.1874235
Pyridoxal|C00250	190.0475432	-1	[M+Na]+	RADKZDMFGJYCBB-UHFFFAOYSA-N	C8H9NO3	CC1=NC=C(C(=C1O)C=O)CO	Pyridoxals and derivatives	140.8913575
Pyridoxal|C00250	185.0921432	-1	[M+NH4]+	RADKZDMFGJYCBB-UHFFFAOYSA-N	C8H9NO3	CC1=NC=C(C(=C1O)C=O)CO	Pyridoxals and derivatives	139.7061367
Chorismate|C00251	227.0550381	-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	150.7791593
Chorismate|C00251	209.0444381	-1	[M+H-H2O]+	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	147.0071744
Chorismate|C00251	249.0370381	-1	[M+Na]+	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	155.2929219
Chorismate|C00251	244.0816381	-1	[M+NH4]+	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	154.2840884
Isomaltose|C00252	343.1235117	-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	178.7983927
Isomaltose|C00252	325.1129117	-1	[M+H-H2O]+	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	175.8291379
Isomaltose|C00252	365.1055117	-1	[M+Na]+	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	182.3280519
Isomaltose|C00252	360.1501117	-1	[M+NH4]+	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	181.5414591
Nicotinate|C00253	124.0393284	-1	[M+H]+	PVNIIMVLHYAWGP-UHFFFAOYSA-N	C6H5NO2	C1=CC(=CN=C1)C(=O)O	Pyridinecarboxylic acids	125.4350103
Nicotinate|C00253	106.0287284	-1	[M+H-H2O]+	PVNIIMVLHYAWGP-UHFFFAOYSA-N	C6H5NO2	C1=CC(=CN=C1)C(=O)O	Pyridinecarboxylic acids	120.5747191
Nicotinate|C00253	146.0213284	-1	[M+Na]+	PVNIIMVLHYAWGP-UHFFFAOYSA-N	C6H5NO2	C1=CC(=CN=C1)C(=O)O	Pyridinecarboxylic acids	131.2841099
Nicotinate|C00253	141.0659284	-1	[M+NH4]+	PVNIIMVLHYAWGP-UHFFFAOYSA-N	C6H5NO2	C1=CC(=CN=C1)C(=O)O	Pyridinecarboxylic acids	129.9736037
Prephenate|C00254	227.0550381	-1	[M+H]+	FPWMCUPFBRFMLH-UHFFFAOYSA-N	C10H10O6	C1=CC(C=CC1O)(CC(=O)C(=O)O)C(=O)O	Gamma-keto acids and derivatives	149.2833832
Prephenate|C00254	209.0444381	-1	[M+H-H2O]+	FPWMCUPFBRFMLH-UHFFFAOYSA-N	C10H10O6	C1=CC(C=CC1O)(CC(=O)C(=O)O)C(=O)O	Gamma-keto acids and derivatives	145.4716368
Prephenate|C00254	249.0370381	-1	[M+Na]+	FPWMCUPFBRFMLH-UHFFFAOYSA-N	C10H10O6	C1=CC(C=CC1O)(CC(=O)C(=O)O)C(=O)O	Gamma-keto acids and derivatives	153.8458428
Prephenate|C00254	244.0816381	-1	[M+NH4]+	FPWMCUPFBRFMLH-UHFFFAOYSA-N	C10H10O6	C1=CC(C=CC1O)(CC(=O)C(=O)O)C(=O)O	Gamma-keto acids and derivatives	152.8260161
Riboflavin|C00255	377.1455845	-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	185.4586244
Riboflavin|C00255	359.1349845	-1	[M+H-H2O]+	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	182.8517543
Riboflavin|C00255	399.1275845	-1	[M+Na]+	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	188.5472529
Riboflavin|C00255	394.1721845	-1	[M+NH4]+	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	187.8599508
D-Gluconic acid|C00257	197.0656028	-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	143.8692341
D-Gluconic acid|C00257	179.0550028	-1	[M+H-H2O]+	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	140.160122
D-Gluconic acid|C00257	219.0476028	-1	[M+Na]+	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	148.3102136
D-Gluconic acid|C00257	214.0922028	-1	[M+NH4]+	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	147.3174093
D-Glycerate|C00258	107.0339087	-1	[M+H]+	RBNPOMFGQQGHHO-UWTATZPHSA-N	C3H6O4	C([C@H](C(=O)O)O)O	Sugar acids and derivatives	127.9807364
D-Glycerate|C00258	89.0233087	-1	[M+H-H2O]+	RBNPOMFGQQGHHO-UWTATZPHSA-N	C3H6O4	C([C@H](C(=O)O)O)O	Sugar acids and derivatives	123.6927728
D-Glycerate|C00258	129.0159087	-1	[M+Na]+	RBNPOMFGQQGHHO-UWTATZPHSA-N	C3H6O4	C([C@H](C(=O)O)O)O	Sugar acids and derivatives	133.1352526
D-Glycerate|C00258	124.0605087	-1	[M+NH4]+	RBNPOMFGQQGHHO-UWTATZPHSA-N	C3H6O4	C([C@H](C(=O)O)O)O	Sugar acids and derivatives	131.9809377
Hypoxanthine|C00262	137.0458108	-1	[M+H]+	FDGQSTZJBFJUBT-UHFFFAOYSA-N	C5H4N4O	C1=NC2=C(N1)C(=O)N=CN2	Hypoxanthines	128.1610748
Hypoxanthine|C00262	119.0352108	-1	[M+H-H2O]+	FDGQSTZJBFJUBT-UHFFFAOYSA-N	C5H4N4O	C1=NC2=C(N1)C(=O)N=CN2	Hypoxanthines	123.3196681
Hypoxanthine|C00262	159.0278108	-1	[M+Na]+	FDGQSTZJBFJUBT-UHFFFAOYSA-N	C5H4N4O	C1=NC2=C(N1)C(=O)N=CN2	Hypoxanthines	133.9864618
Hypoxanthine|C00262	154.0724108	-1	[M+NH4]+	FDGQSTZJBFJUBT-UHFFFAOYSA-N	C5H4N4O	C1=NC2=C(N1)C(=O)N=CN2	Hypoxanthines	132.6813636
L-Homoserine|C00263	120.0655432	-1	[M+H]+	UKAUYVFTDYCKQA-VKHMYHEASA-N	C4H9NO3	C(CO)[C@@H](C(=O)O)N	L-alpha-amino acids	129.0876836
L-Homoserine|C00263	102.0549432	-1	[M+H-H2O]+	UKAUYVFTDYCKQA-VKHMYHEASA-N	C4H9NO3	C(CO)[C@@H](C(=O)O)N	L-alpha-amino acids	124.8989643
L-Homoserine|C00263	142.0475432	-1	[M+Na]+	UKAUYVFTDYCKQA-VKHMYHEASA-N	C4H9NO3	C(CO)[C@@H](C(=O)O)N	L-alpha-amino acids	134.1197349
L-Homoserine|C00263	137.0921432	-1	[M+NH4]+	UKAUYVFTDYCKQA-VKHMYHEASA-N	C4H9NO3	C(CO)[C@@H](C(=O)O)N	L-alpha-amino acids	132.9931526
Dithiothreitol|C00265	155.0195216	-1	[M+H]+	VHJLVAABSRFDPM-IMJSIDKUSA-N	C4H10O2S2	C([C@@H]([C@H](CS)O)O)S	1,2-diols	135.4241041
Dithiothreitol|C00265	137.0089216	-1	[M+H-H2O]+	VHJLVAABSRFDPM-IMJSIDKUSA-N	C4H10O2S2	C([C@@H]([C@H](CS)O)O)S	1,2-diols	131.5084404
Dithiothreitol|C00265	177.0015216	-1	[M+Na]+	VHJLVAABSRFDPM-IMJSIDKUSA-N	C4H10O2S2	C([C@@H]([C@H](CS)O)O)S	1,2-diols	140.1203129
Dithiothreitol|C00265	172.0461216	-1	[M+NH4]+	VHJLVAABSRFDPM-IMJSIDKUSA-N	C4H10O2S2	C([C@@H]([C@H](CS)O)O)S	1,2-diols	139.0696791
Glycolaldehyde|C00266	61.0284294	-1	[M+H]+	WGCNASOHLSPBMP-UHFFFAOYSA-N	C2H4O2	C(C=O)O	Short-chain aldehydes	121.3123289
Glycolaldehyde|C00266	43.0178294	-1	[M+H-H2O]+	WGCNASOHLSPBMP-UHFFFAOYSA-N	C2H4O2	C(C=O)O	Short-chain aldehydes	116.7552295
Glycolaldehyde|C00266	83.0104294	-1	[M+Na]+	WGCNASOHLSPBMP-UHFFFAOYSA-N	C2H4O2	C(C=O)O	Short-chain aldehydes	126.8016834
Glycolaldehyde|C00266	78.0550294	-1	[M+NH4]+	WGCNASOHLSPBMP-UHFFFAOYSA-N	C2H4O2	C(C=O)O	Short-chain aldehydes	125.5712842
Dihydrobiopterin|C00268	240.1091394	-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	153.018485
Dihydrobiopterin|C00268	222.0985394	-1	[M+H-H2O]+	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	149.2546953
Dihydrobiopterin|C00268	262.0911394	-1	[M+Na]+	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	157.5212485
Dihydrobiopterin|C00268	257.1357394	-1	[M+NH4]+	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	156.5149889
N-Acetylneuraminate|C00270	310.1132813	-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	169.0730778
N-Acetylneuraminate|C00270	292.1026813	-1	[M+H-H2O]+	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	165.8851192
N-Acetylneuraminate|C00270	332.0952813	-1	[M+Na]+	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	172.8717156
N-Acetylneuraminate|C00270	327.1398813	-1	[M+NH4]+	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	172.024297
Tetrahydrobiopterin|C00272	242.1247895	-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	155.8513071
Tetrahydrobiopterin|C00272	224.1141895	-1	[M+H-H2O]+	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	152.1549246
Tetrahydrobiopterin|C00272	264.1067895	-1	[M+Na]+	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	160.2715541
Tetrahydrobiopterin|C00272	259.1513895	-1	[M+NH4]+	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	159.2839183
5-Dehydro-D-fructose|C00273	179.0550381	-1	[M+H]+	AWQIYVPBMVSGCL-PHDIDXHHSA-N	C6H10O6	C(C(=O)[C@H]([C@@H](C(=O)CO)O)O)O	Monosaccharides	137.7300404
5-Dehydro-D-fructose|C00273	161.0444381	-1	[M+H-H2O]+	AWQIYVPBMVSGCL-PHDIDXHHSA-N	C6H10O6	C(C(=O)[C@H]([C@@H](C(=O)CO)O)O)O	Monosaccharides	133.8608432
5-Dehydro-D-fructose|C00273	201.0370381	-1	[M+Na]+	AWQIYVPBMVSGCL-PHDIDXHHSA-N	C6H10O6	C(C(=O)[C@H]([C@@H](C(=O)CO)O)O)O	Monosaccharides	142.3677347
5-Dehydro-D-fructose|C00273	196.0816381	-1	[M+NH4]+	AWQIYVPBMVSGCL-PHDIDXHHSA-N	C6H10O6	C(C(=O)[C@H]([C@@H](C(=O)CO)O)O)O	Monosaccharides	141.3304619
D-Erythrose 4-phosphate|C00279	201.0158893	-1	[M+H]+	NGHMDNPXVRFFGS-IUYQGCFVSA-N	C4H9O7P	C([C@H]([C@H](C=O)O)O)OP(=O)(O)O	Monosaccharide phosphates	143.5929272
D-Erythrose 4-phosphate|C00279	183.0052893	-1	[M+H-H2O]+	NGHMDNPXVRFFGS-IUYQGCFVSA-N	C4H9O7P	C([C@H]([C@H](C=O)O)O)OP(=O)(O)O	Monosaccharide phosphates	139.9085912
D-Erythrose 4-phosphate|C00279	222.9978893	-1	[M+Na]+	NGHMDNPXVRFFGS-IUYQGCFVSA-N	C4H9O7P	C([C@H]([C@H](C=O)O)O)OP(=O)(O)O	Monosaccharide phosphates	148.0035837
D-Erythrose 4-phosphate|C00279	218.0424893	-1	[M+NH4]+	NGHMDNPXVRFFGS-IUYQGCFVSA-N	C4H9O7P	C([C@H]([C@H](C=O)O)O)OP(=O)(O)O	Monosaccharide phosphates	147.0176225
Androstenedione|C00280	287.2005803	-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	172.7926917
Androstenedione|C00280	269.1899803	-1	[M+H-H2O]+	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	169.5846932
Androstenedione|C00280	309.1825803	-1	[M+Na]+	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	176.6189387
Androstenedione|C00280	304.2271803	-1	[M+NH4]+	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	175.7649954
EDTA|C00284	293.0979656	-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	161.534238
EDTA|C00284	275.0873656	-1	[M+H-H2O]+	KCXVZYZYPLLWCC-UHFFFAOYSA-N	C10H16N2O8	C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O	Tetracarboxylic acids and derivatives	158.6875963
EDTA|C00284	315.0799656	-1	[M+Na]+	KCXVZYZYPLLWCC-UHFFFAOYSA-N	C10H16N2O8	C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O	Tetracarboxylic acids and derivatives	164.9200696
EDTA|C00284	310.1245656	-1	[M+NH4]+	KCXVZYZYPLLWCC-UHFFFAOYSA-N	C10H16N2O8	C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O	Tetracarboxylic acids and derivatives	164.1653429
dGTP|C00286	508.0030456	-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	198.3424415
dGTP|C00286	489.9924456	-1	[M+H-H2O]+	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	196.4975506
dGTP|C00286	529.9850456	-1	[M+Na]+	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	200.5005597
dGTP|C00286	525.0296456	-1	[M+NH4]+	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	200.0230475
HCO3-|C00288	61.9998689	-1	[M+H]+	BVKZGUZCCUSVTD-UHFFFAOYSA-M	CHO3	C(=O)(O)[O-]	Organic carbonic acids	108.9871159
HCO3-|C00288	43.9892689	-1	[M+H-H2O]+	BVKZGUZCCUSVTD-UHFFFAOYSA-M	CHO3	C(=O)(O)[O-]	Organic carbonic acids	104.4485829
HCO3-|C00288	83.9818689	-1	[M+Na]+	BVKZGUZCCUSVTD-UHFFFAOYSA-M	CHO3	C(=O)(O)[O-]	Organic carbonic acids	114.4578389
HCO3-|C00288	79.0264689	-1	[M+NH4]+	BVKZGUZCCUSVTD-UHFFFAOYSA-M	CHO3	C(=O)(O)[O-]	Organic carbonic acids	113.2312523
Aniline|C00292	94.06514928	-1	[M+H]+	PAYRUJLWNCNPSJ-UHFFFAOYSA-N	C6H7N	C1=CC=C(C=C1)N	Aniline and substituted anilines	119.3427824
Aniline|C00292	76.05454928	-1	[M+H-H2O]+	PAYRUJLWNCNPSJ-UHFFFAOYSA-N	C6H7N	C1=CC=C(C=C1)N	Aniline and substituted anilines	114.2000519
Aniline|C00292	116.0471493	-1	[M+Na]+	PAYRUJLWNCNPSJ-UHFFFAOYSA-N	C6H7N	C1=CC=C(C=C1)N	Aniline and substituted anilines	125.5399844
Aniline|C00292	111.0917493	-1	[M+NH4]+	PAYRUJLWNCNPSJ-UHFFFAOYSA-N	C6H7N	C1=CC=C(C=C1)N	Aniline and substituted anilines	124.1506884
Inosine|C00294	269.0880696	-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	160.3635814
Inosine|C00294	251.0774696	-1	[M+H-H2O]+	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	156.7195977
Inosine|C00294	291.0700696	-1	[M+Na]+	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	164.7186505
Inosine|C00294	286.1146696	-1	[M+NH4]+	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	163.7458222
Orotate|C00295	157.0244066	-1	[M+H]+	PXQPEWDEAKTCGB-UHFFFAOYSA-N	C5H4N2O4	C1=C(NC(=O)NC1=O)C(=O)O	Pyrimidinecarboxylic acids	132.0877733
Orotate|C00295	139.0138066	-1	[M+H-H2O]+	PXQPEWDEAKTCGB-UHFFFAOYSA-N	C5H4N2O4	C1=C(NC(=O)NC1=O)C(=O)O	Pyrimidinecarboxylic acids	127.5506878
Orotate|C00295	179.0064066	-1	[M+Na]+	PXQPEWDEAKTCGB-UHFFFAOYSA-N	C5H4N2O4	C1=C(NC(=O)NC1=O)C(=O)O	Pyrimidinecarboxylic acids	137.5397778
Orotate|C00295	174.0510066	-1	[M+NH4]+	PXQPEWDEAKTCGB-UHFFFAOYSA-N	C5H4N2O4	C1=C(NC(=O)NC1=O)C(=O)O	Pyrimidinecarboxylic acids	136.3190315
Quinate|C00296	193.0706882	-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	143.4288938
Quinate|C00296	175.0600882	-1	[M+H-H2O]+	AAWZDTNXLSGCEK-LNVDRNJUSA-N	C7H12O6	C1[C@H](C([C@@H](CC1(C(=O)O)O)O)O)O	Quinic acids and derivatives	139.399399
Quinate|C00296	215.0526882	-1	[M+Na]+	AAWZDTNXLSGCEK-LNVDRNJUSA-N	C7H12O6	C1[C@H](C([C@@H](CC1(C(=O)O)O)O)O)O	Quinic acids and derivatives	148.2585102
Quinate|C00296	210.0972882	-1	[M+NH4]+	AAWZDTNXLSGCEK-LNVDRNJUSA-N	C7H12O6	C1[C@H](C([C@@H](CC1(C(=O)O)O)O)O)O	Quinic acids and derivatives	147.1783316
Uridine|C00299	245.0768362	-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	154.5732631
Uridine|C00299	227.0662362	-1	[M+H-H2O]+	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	150.7659595
Uridine|C00299	267.0588362	-1	[M+Na]+	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	159.1286365
Uridine|C00299	262.1034362	-1	[M+NH4]+	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	158.1105655
Creatine|C00300	132.0767766	-1	[M+H]+	CVSVTCORWBXHQV-UHFFFAOYSA-N	C4H9N3O2	CN(CC(=O)O)C(=N)N	Alpha amino acids and derivatives	131.5088075
Creatine|C00300	114.0661766	-1	[M+H-H2O]+	CVSVTCORWBXHQV-UHFFFAOYSA-N	C4H9N3O2	CN(CC(=O)O)C(=N)N	Alpha amino acids and derivatives	127.4624179
Creatine|C00300	154.0587766	-1	[M+Na]+	CVSVTCORWBXHQV-UHFFFAOYSA-N	C4H9N3O2	CN(CC(=O)O)C(=N)N	Alpha amino acids and derivatives	136.3661958
Creatine|C00300	149.1033766	-1	[M+NH4]+	CVSVTCORWBXHQV-UHFFFAOYSA-N	C4H9N3O2	CN(CC(=O)O)C(=N)N	Alpha amino acids and derivatives	135.2790753
ADP-ribose|C00301	560.0789739	-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	214.9707004
ADP-ribose|C00301	542.0683739	-1	[M+H-H2O]+	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	213.5163724
ADP-ribose|C00301	582.0609739	-1	[M+Na]+	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	216.6541149
ADP-ribose|C00301	577.1055739	-1	[M+NH4]+	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	216.2834143
Bradykinin|C00306	1060.568699	-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	304.2329782
Bradykinin|C00306	1042.558099	-1	[M+H-H2O]+	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	305.1784725
Bradykinin|C00306	1082.550699	-1	[M+Na]+	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	303.0409023
Bradykinin|C00306	1077.595299	-1	[M+NH4]+	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	303.3132395
CDP-choline|C00307	489.1146311	-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	202.1827388
CDP-choline|C00307	471.1040311	-1	[M+H-H2O]+	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	200.5157171
CDP-choline|C00307	511.0966311	-1	[M+Na]+	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	204.127148
CDP-choline|C00307	506.1412311	-1	[M+NH4]+	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	203.6974856
Canavanine|C00308	177.0982403	-1	[M+H]+	FSBIGDSBMBYOPN-VKHMYHEASA-N	C5H12N4O3	C(CON=C(N)N)[C@@H](C(=O)O)N	L-alpha-amino acids	139.1214774
Canavanine|C00308	159.0876403	-1	[M+H-H2O]+	FSBIGDSBMBYOPN-VKHMYHEASA-N	C5H12N4O3	C(CON=C(N)N)[C@@H](C(=O)O)N	L-alpha-amino acids	135.3524168
Canavanine|C00308	199.0802403	-1	[M+Na]+	FSBIGDSBMBYOPN-VKHMYHEASA-N	C5H12N4O3	C(CON=C(N)N)[C@@H](C(=O)O)N	L-alpha-amino acids	143.6371513
Canavanine|C00308	194.1248403	-1	[M+NH4]+	FSBIGDSBMBYOPN-VKHMYHEASA-N	C5H12N4O3	C(CON=C(N)N)[C@@H](C(=O)O)N	L-alpha-amino acids	142.6273648
D-Ribulose|C00309	151.0601235	-1	[M+H]+	LQXVFWRQNMEDEE-ZZKAVYKESA-N	C5H10O5	C1[C@H]([C@H](C(O1)(CO)O)O)O	Pentoses	133.6576107
D-Ribulose|C00309	133.0495235	-1	[M+H-H2O]+	LQXVFWRQNMEDEE-ZZKAVYKESA-N	C5H10O5	C1[C@H]([C@H](C(O1)(CO)O)O)O	Pentoses	129.1876436
D-Ribulose|C00309	173.0421235	-1	[M+Na]+	LQXVFWRQNMEDEE-ZZKAVYKESA-N	C5H10O5	C1[C@H]([C@H](C(O1)(CO)O)O)O	Pentoses	139.0277862
D-Ribulose|C00309	168.0867235	-1	[M+NH4]+	LQXVFWRQNMEDEE-ZZKAVYKESA-N	C5H10O5	C1[C@H]([C@H](C(O1)(CO)O)O)O	Pentoses	137.8254772
Isocitrate|C00311	193.0343027	-1	[M+H]+	ODBLHEXUDAPZAU-UHFFFAOYSA-N	C6H8O7	C(C(C(C(=O)O)O)C(=O)O)C(=O)O	Tricarboxylic acids and derivatives	141.8041589
Isocitrate|C00311	175.0237027	-1	[M+H-H2O]+	ODBLHEXUDAPZAU-UHFFFAOYSA-N	C6H8O7	C(C(C(C(=O)O)O)C(=O)O)C(=O)O	Tricarboxylic acids and derivatives	138.0576577
Isocitrate|C00311	215.0163027	-1	[M+Na]+	ODBLHEXUDAPZAU-UHFFFAOYSA-N	C6H8O7	C(C(C(C(=O)O)O)C(=O)O)C(=O)O	Tricarboxylic acids and derivatives	146.2911943
Isocitrate|C00311	210.0609027	-1	[M+NH4]+	ODBLHEXUDAPZAU-UHFFFAOYSA-N	C6H8O7	C(C(C(C(=O)O)O)C(=O)O)C(=O)O	Tricarboxylic acids and derivatives	145.2879682
Oxalyl-CoA|C00313	840.1072531	-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	250.0743849
Oxalyl-CoA|C00313	822.0966531	-1	[M+H-H2O]+	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	250.4036021
Oxalyl-CoA|C00313	862.0892531	-1	[M+Na]+	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	249.6057824
Oxalyl-CoA|C00313	857.1338531	-1	[M+NH4]+	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	249.7177855
Pyridoxine|C00314	170.0811933	-1	[M+H]+	LXNHXLLTXMVWPM-UHFFFAOYSA-N	C8H11NO3	CC1=NC=C(C(=C1O)CO)CO	Pyridoxines	136.2408027
Pyridoxine|C00314	152.0705933	-1	[M+H-H2O]+	LXNHXLLTXMVWPM-UHFFFAOYSA-N	C8H11NO3	CC1=NC=C(C(=C1O)CO)CO	Pyridoxines	131.855989
Pyridoxine|C00314	192.0631933	-1	[M+Na]+	LXNHXLLTXMVWPM-UHFFFAOYSA-N	C8H11NO3	CC1=NC=C(C(=C1O)CO)CO	Pyridoxines	141.5058425
Pyridoxine|C00314	187.1077933	-1	[M+NH4]+	LXNHXLLTXMVWPM-UHFFFAOYSA-N	C8H11NO3	CC1=NC=C(C(=C1O)CO)CO	Pyridoxines	140.3273466
Spermidine|C00315	146.1651978	-1	[M+H]+	ATHGHQPFGPMSJY-UHFFFAOYSA-N	C7H19N3	C(CCNCCCN)CN	Dialkylamines	132.3934357
Spermidine|C00315	128.1545978	-1	[M+H-H2O]+	ATHGHQPFGPMSJY-UHFFFAOYSA-N	C7H19N3	C(CCNCCCN)CN	Dialkylamines	128.5711484
Spermidine|C00315	168.1471978	-1	[M+Na]+	ATHGHQPFGPMSJY-UHFFFAOYSA-N	C7H19N3	C(CCNCCCN)CN	Dialkylamines	136.9765745
Spermidine|C00315	163.1917978	-1	[M+NH4]+	ATHGHQPFGPMSJY-UHFFFAOYSA-N	C7H19N3	C(CCNCCCN)CN	Dialkylamines	135.9513425
Amylopectin|C00317	829.2819822	-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	258.8373436
Amylopectin|C00317	811.2713822	-1	[M+H-H2O]+	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	259.0601218
Amylopectin|C00317	851.2639822	-1	[M+Na]+	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	258.5007538
Amylopectin|C00317	846.3085822	-1	[M+NH4]+	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	258.5828
L-Carnitine|C00318	162.1124935	-1	[M+H]+	PHIQHXFUZVPYII-ZCFIWIBFSA-N	C7H15NO3	C[N+](C)(C)C[C@@H](CC(=O)[O-])O	Carnitines	134.2017692
L-Carnitine|C00318	144.1018935	-1	[M+H-H2O]+	PHIQHXFUZVPYII-ZCFIWIBFSA-N	C7H15NO3	C[N+](C)(C)C[C@@H](CC(=O)[O-])O	Carnitines	130.4720569
L-Carnitine|C00318	184.0944935	-1	[M+Na]+	PHIQHXFUZVPYII-ZCFIWIBFSA-N	C7H15NO3	C[N+](C)(C)C[C@@H](CC(=O)[O-])O	Carnitines	138.6709846
L-Carnitine|C00318	179.1390935	-1	[M+NH4]+	PHIQHXFUZVPYII-ZCFIWIBFSA-N	C7H15NO3	C[N+](C)(C)C[C@@H](CC(=O)[O-])O	Carnitines	137.671521
Sphingosine|C00319	300.2897297	-1	[M+H]+	WWUZIQQURGPMPG-KRWOKUGFSA-N	C18H37NO2	CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N)O	1,2-aminoalcohols	185.1696871
Sphingosine|C00319	282.2791297	-1	[M+H-H2O]+	WWUZIQQURGPMPG-KRWOKUGFSA-N	C18H37NO2	CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N)O	1,2-aminoalcohols	182.2991186
Sphingosine|C00319	322.2717297	-1	[M+Na]+	WWUZIQQURGPMPG-KRWOKUGFSA-N	C18H37NO2	CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N)O	1,2-aminoalcohols	188.5886134
Sphingosine|C00319	317.3163297	-1	[M+NH4]+	WWUZIQQURGPMPG-KRWOKUGFSA-N	C18H37NO2	CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N)O	1,2-aminoalcohols	187.8260515
Thiosulfate|C00320	113.9440109	-1	[M+H]+	DHCDFWKWKRSZHF-UHFFFAOYSA-M	HO3S2	OS(=O)(=S)[O-]	Non-metal thiosulfates	118.5032367
Thiosulfate|C00320	95.9334109	-1	[M+H-H2O]+	DHCDFWKWKRSZHF-UHFFFAOYSA-M	HO3S2	OS(=O)(=S)[O-]	Non-metal thiosulfates	114.2347649
Thiosulfate|C00320	135.9260109	-1	[M+Na]+	DHCDFWKWKRSZHF-UHFFFAOYSA-M	HO3S2	OS(=O)(=S)[O-]	Non-metal thiosulfates	123.6387734
Thiosulfate|C00320	130.9706109	-1	[M+NH4]+	DHCDFWKWKRSZHF-UHFFFAOYSA-M	HO3S2	OS(=O)(=S)[O-]	Non-metal thiosulfates	122.4882743
2-Oxoadipate|C00322	161.0444734	-1	[M+H]+	FGSBNBBHOZHUBO-UHFFFAOYSA-N	C6H8O5	C(CC(=O)C(=O)O)CC(=O)O	Medium-chain keto acids and derivatives	135.3495875
2-Oxoadipate|C00322	143.0338734	-1	[M+H-H2O]+	FGSBNBBHOZHUBO-UHFFFAOYSA-N	C6H8O5	C(CC(=O)C(=O)O)CC(=O)O	Medium-chain keto acids and derivatives	131.392683
2-Oxoadipate|C00322	183.0264734	-1	[M+Na]+	FGSBNBBHOZHUBO-UHFFFAOYSA-N	C6H8O5	C(CC(=O)C(=O)O)CC(=O)O	Medium-chain keto acids and derivatives	140.0956348
2-Oxoadipate|C00322	178.0710734	-1	[M+NH4]+	FGSBNBBHOZHUBO-UHFFFAOYSA-N	C6H8O5	C(CC(=O)C(=O)O)CC(=O)O	Medium-chain keto acids and derivatives	139.0338136
Caffeoyl-CoA|C00323	930.1542034	-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	266.4523306
Caffeoyl-CoA|C00323	912.1436034	-1	[M+H-H2O]+	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	266.9722836
Caffeoyl-CoA|C00323	952.1362034	-1	[M+Na]+	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	265.7580781
Caffeoyl-CoA|C00323	947.1808034	-1	[M+NH4]+	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	265.9202595
Ferricyanide|C00324	212.9606815	-1	[M+H]+	YAGKRVSRTSUGEY-UHFFFAOYSA-N	C6FeN6	[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+3]	NA	128.0102294
Ferricyanide|C00324	194.9500815	-1	[M+H-H2O]+	YAGKRVSRTSUGEY-UHFFFAOYSA-N	C6FeN6	[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+3]	NA	126.1272969
Ferricyanide|C00324	234.9426815	-1	[M+Na]+	YAGKRVSRTSUGEY-UHFFFAOYSA-N	C6FeN6	[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+3]	NA	130.2413352
Ferricyanide|C00324	229.9872815	-1	[M+NH4]+	YAGKRVSRTSUGEY-UHFFFAOYSA-N	C6FeN6	[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+3]	NA	129.7448428
GDP-L-fucose|C00325	590.0895386	-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	219.4957238
GDP-L-fucose|C00325	572.0789386	-1	[M+H-H2O]+	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	218.2087141
GDP-L-fucose|C00325	612.0715386	-1	[M+Na]+	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	220.976209
GDP-L-fucose|C00325	607.1161386	-1	[M+NH4]+	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	220.6511265
L-Citrulline|C00327	176.1029914	-1	[M+H]+	RHGKLRLOHDJJDR-BYPYZUCNSA-N	C6H13N3O3	C(C[C@@H](C(=O)O)N)CNC(=O)N	L-alpha-amino acids	138.5636305
L-Citrulline|C00327	158.0923914	-1	[M+H-H2O]+	RHGKLRLOHDJJDR-BYPYZUCNSA-N	C6H13N3O3	C(C[C@@H](C(=O)O)N)CNC(=O)N	L-alpha-amino acids	134.7859872
L-Citrulline|C00327	198.0849914	-1	[M+Na]+	RHGKLRLOHDJJDR-BYPYZUCNSA-N	C6H13N3O3	C(C[C@@H](C(=O)O)N)CNC(=O)N	L-alpha-amino acids	143.0898977
L-Citrulline|C00327	193.1295914	-1	[M+NH4]+	RHGKLRLOHDJJDR-BYPYZUCNSA-N	C6H13N3O3	C(C[C@@H](C(=O)O)N)CNC(=O)N	L-alpha-amino acids	142.077712
L-Kynurenine|C00328	209.0920923	-1	[M+H]+	YGPSJZOEDVAXAB-QMMMGPOBSA-N	C10H12N2O3	C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N	Alkyl-phenylketones	146.9570592
L-Kynurenine|C00328	191.0814923	-1	[M+H-H2O]+	YGPSJZOEDVAXAB-QMMMGPOBSA-N	C10H12N2O3	C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N	Alkyl-phenylketones	142.970917
L-Kynurenine|C00328	231.0740923	-1	[M+Na]+	YGPSJZOEDVAXAB-QMMMGPOBSA-N	C10H12N2O3	C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N	Alkyl-phenylketones	151.7332401
L-Kynurenine|C00328	226.1186923	-1	[M+NH4]+	YGPSJZOEDVAXAB-QMMMGPOBSA-N	C10H12N2O3	C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N	Alkyl-phenylketones	150.6651554
D-Glucosamine|C00329	180.0866726	-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	140.8127705
D-Glucosamine|C00329	162.0760726	-1	[M+H-H2O]+	MSWZFWKMSRAUBD-IVMDWMLBSA-N	C6H13NO5	C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)O	Hexoses	136.5419011
D-Glucosamine|C00329	202.0686726	-1	[M+Na]+	MSWZFWKMSRAUBD-IVMDWMLBSA-N	C6H13NO5	C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)O	Hexoses	145.9376419
D-Glucosamine|C00329	197.1132726	-1	[M+NH4]+	MSWZFWKMSRAUBD-IVMDWMLBSA-N	C6H13NO5	C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)O	Hexoses	144.7908467
Deoxyguanosine|C00330	268.104054	-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	159.9048958
Deoxyguanosine|C00330	250.093454	-1	[M+H-H2O]+	YKBGVTZYEHREMT-KVQBGUIXSA-N	C10H13N5O4	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC(=NC3=O)N)CO)O	Purine 2'-deoxyribonucleosides	156.2730679
Deoxyguanosine|C00330	290.086054	-1	[M+Na]+	YKBGVTZYEHREMT-KVQBGUIXSA-N	C10H13N5O4	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC(=NC3=O)N)CO)O	Purine 2'-deoxyribonucleosides	164.245319
Deoxyguanosine|C00330	285.130654	-1	[M+NH4]+	YKBGVTZYEHREMT-KVQBGUIXSA-N	C10H13N5O4	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC(=NC3=O)N)CO)O	Purine 2'-deoxyribonucleosides	163.2757739
Indolepyruvate|C00331	204.0655432	-1	[M+H]+	RSTKLPZEZYGQPY-UHFFFAOYSA-N	C11H9NO3	C1=CC=C2C(=C1)C(=CN2)CC(=O)C(=O)O	Indolyl carboxylic acids and derivatives	143.9595588
Indolepyruvate|C00331	186.0549432	-1	[M+H-H2O]+	RSTKLPZEZYGQPY-UHFFFAOYSA-N	C11H9NO3	C1=CC=C2C(=C1)C(=CN2)CC(=O)C(=O)O	Indolyl carboxylic acids and derivatives	139.7763908
Indolepyruvate|C00331	226.0475432	-1	[M+Na]+	RSTKLPZEZYGQPY-UHFFFAOYSA-N	C11H9NO3	C1=CC=C2C(=C1)C(=CN2)CC(=O)C(=O)O	Indolyl carboxylic acids and derivatives	148.9761717
Indolepyruvate|C00331	221.0921432	-1	[M+NH4]+	RSTKLPZEZYGQPY-UHFFFAOYSA-N	C11H9NO3	C1=CC=C2C(=C1)C(=CN2)CC(=O)C(=O)O	Indolyl carboxylic acids and derivatives	147.8538944
Acetoacetyl-CoA|C00332	852.1436386	-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	255.9019396
Acetoacetyl-CoA|C00332	834.1330386	-1	[M+H-H2O]+	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	256.3066844
Acetoacetyl-CoA|C00332	874.1256386	-1	[M+Na]+	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	255.3439131
Acetoacetyl-CoA|C00332	869.1702386	-1	[M+NH4]+	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	255.4758095
4-Aminobutanoate|C00334	104.0706286	-1	[M+H]+	BTCSSZJGUNDROE-UHFFFAOYSA-N	C4H9NO2	C(CC(=O)O)CN	Gamma amino acids and derivatives	125.7070116
4-Aminobutanoate|C00334	86.0600286	-1	[M+H-H2O]+	BTCSSZJGUNDROE-UHFFFAOYSA-N	C4H9NO2	C(CC(=O)O)CN	Gamma amino acids and derivatives	121.4209694
4-Aminobutanoate|C00334	126.0526286	-1	[M+Na]+	BTCSSZJGUNDROE-UHFFFAOYSA-N	C4H9NO2	C(CC(=O)O)CN	Gamma amino acids and derivatives	130.8595491
4-Aminobutanoate|C00334	121.0972286	-1	[M+NH4]+	BTCSSZJGUNDROE-UHFFFAOYSA-N	C4H9NO2	C(CC(=O)O)CN	Gamma amino acids and derivatives	129.7056452
(S)-Dihydroorotate|C00337	159.0400567	-1	[M+H]+	UFIVEPVSAGBUSI-REOHCLBHSA-N	C5H6N2O4	C1[C@H](NC(=O)NC1=O)C(=O)O	Alpha amino acids and derivatives	133.8438591
(S)-Dihydroorotate|C00337	141.0294567	-1	[M+H-H2O]+	UFIVEPVSAGBUSI-REOHCLBHSA-N	C5H6N2O4	C1[C@H](NC(=O)NC1=O)C(=O)O	Alpha amino acids and derivatives	129.394156
(S)-Dihydroorotate|C00337	181.0220567	-1	[M+Na]+	UFIVEPVSAGBUSI-REOHCLBHSA-N	C5H6N2O4	C1[C@H](NC(=O)NC1=O)C(=O)O	Alpha amino acids and derivatives	139.1888125
(S)-Dihydroorotate|C00337	176.0666567	-1	[M+NH4]+	UFIVEPVSAGBUSI-REOHCLBHSA-N	C5H6N2O4	C1[C@H](NC(=O)NC1=O)C(=O)O	Alpha amino acids and derivatives	137.9922353
Geranyl diphosphate|C00341	315.0757264	-1	[M+H]+	GVVPGTZRZFNKDS-JXMROGBWSA-N	C10H20O7P2	CC(=CCC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)C	Isoprenoid phosphates	173.6036521
Geranyl diphosphate|C00341	297.0651264	-1	[M+H-H2O]+	GVVPGTZRZFNKDS-JXMROGBWSA-N	C10H20O7P2	CC(=CCC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)C	Isoprenoid phosphates	170.5872127
Geranyl diphosphate|C00341	337.0577264	-1	[M+Na]+	GVVPGTZRZFNKDS-JXMROGBWSA-N	C10H20O7P2	CC(=CCC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)C	Isoprenoid phosphates	177.1957774
Geranyl diphosphate|C00341	332.1023264	-1	[M+NH4]+	GVVPGTZRZFNKDS-JXMROGBWSA-N	C10H20O7P2	CC(=CCC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)C	Isoprenoid phosphates	176.3946377
6-Phospho-D-gluconate|C00345	277.0319334	-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	158.3003249
6-Phospho-D-gluconate|C00345	259.0213334	-1	[M+H-H2O]+	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	155.1030211
6-Phospho-D-gluconate|C00345	299.0139334	-1	[M+Na]+	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	162.1130024
6-Phospho-D-gluconate|C00345	294.0585334	-1	[M+NH4]+	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	161.2621692
Ethanolamine phosphate|C00346	142.0263944	-1	[M+H]+	SUHOOTKUPISOBE-UHFFFAOYSA-N	C2H8NO4P	C(COP(=O)(O)O)N	Phosphoethanolamines	132.882733
Ethanolamine phosphate|C00346	124.0157944	-1	[M+H-H2O]+	SUHOOTKUPISOBE-UHFFFAOYSA-N	C2H8NO4P	C(COP(=O)(O)O)N	Phosphoethanolamines	128.8283377
Ethanolamine phosphate|C00346	164.0083944	-1	[M+Na]+	SUHOOTKUPISOBE-UHFFFAOYSA-N	C2H8NO4P	C(COP(=O)(O)O)N	Phosphoethanolamines	137.7495725
Ethanolamine phosphate|C00346	159.0529944	-1	[M+NH4]+	SUHOOTKUPISOBE-UHFFFAOYSA-N	C2H8NO4P	C(COP(=O)(O)O)N	Phosphoethanolamines	136.6603516
all-trans-Undecaprenyl phosphate|C00348	847.6727987	-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	285.3088799
all-trans-Undecaprenyl phosphate|C00348	829.6621987	-1	[M+H-H2O]+	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	284.7818015
all-trans-Undecaprenyl phosphate|C00348	869.6547987	-1	[M+Na]+	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	285.9227196
all-trans-Undecaprenyl phosphate|C00348	864.6993987	-1	[M+NH4]+	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	285.7871622
2-Methyl-3-oxopropanoate|C00349	103.0389941	-1	[M+H]+	VOKUMXABRRXHAR-UHFFFAOYSA-N	C4H6O3	CC(C=O)C(=O)O	1,3-dicarbonyl compounds	126.3877907
2-Methyl-3-oxopropanoate|C00349	85.0283941	-1	[M+H-H2O]+	VOKUMXABRRXHAR-UHFFFAOYSA-N	C4H6O3	CC(C=O)C(=O)O	1,3-dicarbonyl compounds	122.0783225
2-Methyl-3-oxopropanoate|C00349	125.0209941	-1	[M+Na]+	VOKUMXABRRXHAR-UHFFFAOYSA-N	C4H6O3	CC(C=O)C(=O)O	1,3-dicarbonyl compounds	131.568924
2-Methyl-3-oxopropanoate|C00349	120.0655941	-1	[M+NH4]+	VOKUMXABRRXHAR-UHFFFAOYSA-N	C4H6O3	CC(C=O)C(=O)O	1,3-dicarbonyl compounds	130.4085739
D-Glucosamine 6-phosphate|C00352	260.0530032	-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	156.750113
D-Glucosamine 6-phosphate|C00352	242.0424032	-1	[M+H-H2O]+	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	153.1349687
D-Glucosamine 6-phosphate|C00352	282.0350032	-1	[M+Na]+	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	161.0706139
D-Glucosamine 6-phosphate|C00352	277.0796032	-1	[M+NH4]+	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	160.1055181
Geranylgeranyl diphosphate|C00353	451.200927	-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	215.7843272
Geranylgeranyl diphosphate|C00353	433.190327	-1	[M+H-H2O]+	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	213.6682632
Geranylgeranyl diphosphate|C00353	473.182927	-1	[M+Na]+	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	218.2855659
Geranylgeranyl diphosphate|C00353	468.227527	-1	[M+NH4]+	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	217.7295475
D-Fructose 1,6-bisphosphate|C00354	341.0033493	-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	169.8521376
D-Fructose 1,6-bisphosphate|C00354	322.9927493	-1	[M+H-H2O]+	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	166.8893362
D-Fructose 1,6-bisphosphate|C00354	362.9853493	-1	[M+Na]+	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	173.3747119
D-Fructose 1,6-bisphosphate|C00354	358.0299493	-1	[M+NH4]+	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	172.5896405
3,4-Dihydroxy-L-phenylalanine|C00355	198.0761079	-1	[M+H]+	WTDRDQBEARUVNC-LURJTMIESA-N	C9H11NO4	C1=CC(=C(C=C1C[C@@H](C(=O)O)N)O)O	Tyrosine and derivatives	144.0301613
3,4-Dihydroxy-L-phenylalanine|C00355	180.0655079	-1	[M+H-H2O]+	WTDRDQBEARUVNC-LURJTMIESA-N	C9H11NO4	C1=CC(=C(C=C1C[C@@H](C(=O)O)N)O)O	Tyrosine and derivatives	139.9582157
3,4-Dihydroxy-L-phenylalanine|C00355	220.0581079	-1	[M+Na]+	WTDRDQBEARUVNC-LURJTMIESA-N	C9H11NO4	C1=CC(=C(C=C1C[C@@H](C(=O)O)N)O)O	Tyrosine and derivatives	148.9115102
3,4-Dihydroxy-L-phenylalanine|C00355	215.1027079	-1	[M+NH4]+	WTDRDQBEARUVNC-LURJTMIESA-N	C9H11NO4	C1=CC(=C(C=C1C[C@@H](C(=O)O)N)O)O	Tyrosine and derivatives	147.8196775
(S)-3-Hydroxy-3-methylglutaryl-CoA|C00356	912.164768	-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	263.6307771
(S)-3-Hydroxy-3-methylglutaryl-CoA|C00356	894.154168	-1	[M+H-H2O]+	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	264.264774
(S)-3-Hydroxy-3-methylglutaryl-CoA|C00356	934.146768	-1	[M+Na]+	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	262.7993096
(S)-3-Hydroxy-3-methylglutaryl-CoA|C00356	929.191368	-1	[M+NH4]+	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	262.9922327
N-Acetyl-D-glucosamine 6-phosphate|C00357	302.0635679	-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	165.0862023
N-Acetyl-D-glucosamine 6-phosphate|C00357	284.0529679	-1	[M+H-H2O]+	BRGMHAYQAZFZDJ-RTRLPJTCSA-N	C8H16NO9P	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)COP(=O)(O)O)O)O	Acylaminosugars	161.8716986
N-Acetyl-D-glucosamine 6-phosphate|C00357	324.0455679	-1	[M+Na]+	BRGMHAYQAZFZDJ-RTRLPJTCSA-N	C8H16NO9P	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)COP(=O)(O)O)O)O	Acylaminosugars	168.9168117
N-Acetyl-D-glucosamine 6-phosphate|C00357	319.0901679	-1	[M+NH4]+	BRGMHAYQAZFZDJ-RTRLPJTCSA-N	C8H16NO9P	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)COP(=O)(O)O)O)O	Acylaminosugars	168.062228
dAMP|C00360	332.0754699	-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	172.7669732
dAMP|C00360	314.0648699	-1	[M+H-H2O]+	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	169.6709676
dAMP|C00360	354.0574699	-1	[M+Na]+	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	176.4514767
dAMP|C00360	349.1020699	-1	[M+NH4]+	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	175.6299669
dGDP|C00361	428.0367151	-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	187.3378218
dGDP|C00361	410.0261151	-1	[M+H-H2O]+	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	184.937858
dGDP|C00361	450.0187151	-1	[M+Na]+	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	190.1721991
dGDP|C00361	445.0633151	-1	[M+NH4]+	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	189.5423704
dGMP|C00362	348.0703845	-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	174.6164644
dGMP|C00362	330.0597845	-1	[M+H-H2O]+	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	171.6227551
dGMP|C00362	370.0523845	-1	[M+Na]+	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	178.1758755
dGMP|C00362	365.0969845	-1	[M+NH4]+	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	177.382585
dTDP|C00363	403.0302327	-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	182.9334591
dTDP|C00363	385.0196327	-1	[M+H-H2O]+	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	180.3788607
dTDP|C00363	425.0122327	-1	[M+Na]+	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	185.956837
dTDP|C00363	420.0568327	-1	[M+NH4]+	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	185.2843809
dTMP|C00364	323.0639022	-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	169.5819392
dTMP|C00364	305.0533022	-1	[M+H-H2O]+	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	166.4303417
dTMP|C00364	345.0459022	-1	[M+Na]+	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	173.3347362
dTMP|C00364	340.0905022	-1	[M+NH4]+	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	172.4977901
dUMP|C00365	309.0482521	-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	165.8466405
dUMP|C00365	291.0376521	-1	[M+H-H2O]+	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	162.5623996
dUMP|C00365	331.0302521	-1	[M+Na]+	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	169.7614769
dUMP|C00365	326.0748521	-1	[M+NH4]+	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	168.887992
Urate|C00366	169.03564	-1	[M+H]+	LEHOTFFKMJEONL-UHFFFAOYSA-N	C5H4N4O3	C12=C(NC(=O)N1)NC(=O)NC2=O	Xanthines	134.7017259
Urate|C00366	151.02504	-1	[M+H-H2O]+	LEHOTFFKMJEONL-UHFFFAOYSA-N	C5H4N4O3	C12=C(NC(=O)N1)NC(=O)NC2=O	Xanthines	130.1855597
Urate|C00366	191.01764	-1	[M+Na]+	LEHOTFFKMJEONL-UHFFFAOYSA-N	C5H4N4O3	C12=C(NC(=O)N1)NC(=O)NC2=O	Xanthines	140.1272888
Urate|C00366	186.06224	-1	[M+NH4]+	LEHOTFFKMJEONL-UHFFFAOYSA-N	C5H4N4O3	C12=C(NC(=O)N1)NC(=O)NC2=O	Xanthines	138.9125892
Sterol|C00370	249.2213157	-1	[M+H]+	FPXSXMFOYWRHDX-UHFFFAOYSA-N	C17H28O	C1CC2CCC3C4CCC(CC4CCC3C2C1)O	3-beta-hydroxysteroids	165.2076662
Sterol|C00370	231.2107157	-1	[M+H-H2O]+	FPXSXMFOYWRHDX-UHFFFAOYSA-N	C17H28O	C1CC2CCC3C4CCC(CC4CCC3C2C1)O	3-beta-hydroxysteroids	161.7670338
Sterol|C00370	271.2033157	-1	[M+Na]+	FPXSXMFOYWRHDX-UHFFFAOYSA-N	C17H28O	C1CC2CCC3C4CCC(CC4CCC3C2C1)O	3-beta-hydroxysteroids	169.3180394
Sterol|C00370	266.2479157	-1	[M+NH4]+	FPXSXMFOYWRHDX-UHFFFAOYSA-N	C17H28O	C1CC2CCC3C4CCC(CC4CCC3C2C1)O	3-beta-hydroxysteroids	168.4000346
Zeatin|C00371	220.1193101	-1	[M+H]+	UZKQTCBAMSWPJD-FARCUNLSSA-N	C10H13N5O	C/C(=C\CNC1=NC=NC2=C1NC=N2)/CO	6-alkylaminopurines	150.0960485
Zeatin|C00371	202.1087101	-1	[M+H-H2O]+	UZKQTCBAMSWPJD-FARCUNLSSA-N	C10H13N5O	C/C(=C\CNC1=NC=NC2=C1NC=N2)/CO	6-alkylaminopurines	146.2379124
Zeatin|C00371	242.1013101	-1	[M+Na]+	UZKQTCBAMSWPJD-FARCUNLSSA-N	C10H13N5O	C/C(=C\CNC1=NC=NC2=C1NC=N2)/CO	6-alkylaminopurines	154.7151719
Zeatin|C00371	237.1459101	-1	[M+NH4]+	UZKQTCBAMSWPJD-FARCUNLSSA-N	C10H13N5O	C/C(=C\CNC1=NC=NC2=C1NC=N2)/CO	6-alkylaminopurines	153.6825686
Retinal|C00376	285.2213157	-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	174.0158206
Retinal|C00376	267.2107157	-1	[M+H-H2O]+	NCYCYZXNIZJOKI-OVSJKPMPSA-N	C20H28O	CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=O)/C)/C	Retinoids	170.7306149
Retinal|C00376	307.2033157	-1	[M+Na]+	NCYCYZXNIZJOKI-OVSJKPMPSA-N	C20H28O	CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=O)/C)/C	Retinoids	177.9418596
Retinal|C00376	302.2479157	-1	[M+NH4]+	NCYCYZXNIZJOKI-OVSJKPMPSA-N	C20H28O	CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=O)/C)/C	Retinoids	177.0648877
Thiamine|C00378	266.1196073	-1	[M+H]+	JZRWCGZRTZMZEH-UHFFFAOYSA-N	C12H17N4OS	CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO	Thiamines	158.9276472
Thiamine|C00378	248.1090073	-1	[M+H-H2O]+	JZRWCGZRTZMZEH-UHFFFAOYSA-N	C12H17N4OS	CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO	Thiamines	155.4429264
Thiamine|C00378	288.1016073	-1	[M+Na]+	JZRWCGZRTZMZEH-UHFFFAOYSA-N	C12H17N4OS	CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO	Thiamines	163.0896126
Thiamine|C00378	283.1462073	-1	[M+NH4]+	JZRWCGZRTZMZEH-UHFFFAOYSA-N	C12H17N4OS	CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO	Thiamines	162.1601899
Xylitol|C00379	153.0757736	-1	[M+H]+	HEBKCHPVOIAQTA-NGQZWQHPSA-N	C5H12O5	C([C@H](C([C@H](CO)O)O)O)O	Sugar alcohols	135.8269988
Xylitol|C00379	135.0651736	-1	[M+H-H2O]+	HEBKCHPVOIAQTA-NGQZWQHPSA-N	C5H12O5	C([C@H](C([C@H](CO)O)O)O)O	Sugar alcohols	131.8544256
Xylitol|C00379	175.0577736	-1	[M+Na]+	HEBKCHPVOIAQTA-NGQZWQHPSA-N	C5H12O5	C([C@H](C([C@H](CO)O)O)O)O	Sugar alcohols	140.5923886
Xylitol|C00379	170.1023736	-1	[M+NH4]+	HEBKCHPVOIAQTA-NGQZWQHPSA-N	C5H12O5	C([C@H](C([C@H](CO)O)O)O)O	Sugar alcohols	139.5261871
Cytosine|C00380	112.0505618	-1	[M+H]+	OPTASPLRGRRNAP-UHFFFAOYSA-N	C4H5N3O	C1=C(NC(=O)N=C1)N	Pyrimidones	123.9519491
Cytosine|C00380	94.0399618	-1	[M+H-H2O]+	OPTASPLRGRRNAP-UHFFFAOYSA-N	C4H5N3O	C1=C(NC(=O)N=C1)N	Pyrimidones	118.999379
Cytosine|C00380	134.0325618	-1	[M+Na]+	OPTASPLRGRRNAP-UHFFFAOYSA-N	C4H5N3O	C1=C(NC(=O)N=C1)N	Pyrimidones	129.91503
Cytosine|C00380	129.0771618	-1	[M+NH4]+	OPTASPLRGRRNAP-UHFFFAOYSA-N	C4H5N3O	C1=C(NC(=O)N=C1)N	Pyrimidones	128.5787018
Malonate|C00383	105.0182586	-1	[M+H]+	OFOBLEOULBTSOW-UHFFFAOYSA-N	C3H4O4	C(C(=O)O)C(=O)O	Dicarboxylic acids and derivatives	126.1833867
Malonate|C00383	87.0076586	-1	[M+H-H2O]+	OFOBLEOULBTSOW-UHFFFAOYSA-N	C3H4O4	C(C(=O)O)C(=O)O	Dicarboxylic acids and derivatives	121.8636398
Malonate|C00383	127.0002586	-1	[M+Na]+	OFOBLEOULBTSOW-UHFFFAOYSA-N	C3H4O4	C(C(=O)O)C(=O)O	Dicarboxylic acids and derivatives	131.3771523
Malonate|C00383	122.0448586	-1	[M+NH4]+	OFOBLEOULBTSOW-UHFFFAOYSA-N	C3H4O4	C(C(=O)O)C(=O)O	Dicarboxylic acids and derivatives	130.2139463
Xanthine|C00385	153.0407254	-1	[M+H]+	LRFVTYWOQMYALW-UHFFFAOYSA-N	C5H4N4O2	C1=NC2=C(N1)C(=O)NC(=O)N2	Xanthines	131.5693402
Xanthine|C00385	135.0301254	-1	[M+H-H2O]+	LRFVTYWOQMYALW-UHFFFAOYSA-N	C5H4N4O2	C1=NC2=C(N1)C(=O)NC(=O)N2	Xanthines	126.8938691
Xanthine|C00385	175.0227254	-1	[M+Na]+	LRFVTYWOQMYALW-UHFFFAOYSA-N	C5H4N4O2	C1=NC2=C(N1)C(=O)NC(=O)N2	Xanthines	137.1906429
Xanthine|C00385	170.0673254	-1	[M+NH4]+	LRFVTYWOQMYALW-UHFFFAOYSA-N	C5H4N4O2	C1=NC2=C(N1)C(=O)NC(=O)N2	Xanthines	135.9316966
Carnosine|C00386	227.1138904	-1	[M+H]+	CQOVPNPJLQNMDC-ZETCQYMHSA-N	C9H14N4O3	C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)CCN	Hybrid peptides	150.1112009
Carnosine|C00386	209.1032904	-1	[M+H-H2O]+	CQOVPNPJLQNMDC-ZETCQYMHSA-N	C9H14N4O3	C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)CCN	Hybrid peptides	146.4905061
Carnosine|C00386	249.0958904	-1	[M+Na]+	CQOVPNPJLQNMDC-ZETCQYMHSA-N	C9H14N4O3	C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)CCN	Hybrid peptides	154.4409314
Carnosine|C00386	244.1404904	-1	[M+NH4]+	CQOVPNPJLQNMDC-ZETCQYMHSA-N	C9H14N4O3	C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)CCN	Hybrid peptides	153.4735219
Guanosine|C00387	284.0989686	-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	163.4993976
Guanosine|C00387	266.0883686	-1	[M+H-H2O]+	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	159.9900527
Guanosine|C00387	306.0809686	-1	[M+Na]+	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	167.6896243
Guanosine|C00387	301.1255686	-1	[M+NH4]+	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	166.7540021
Histamine|C00388	112.0869474	-1	[M+H]+	NTYJJOPFIAHURM-UHFFFAOYSA-N	C5H9N3	C1=C(NC=N1)CCN	2-arylethylamines	124.3687311
Histamine|C00388	94.0763474	-1	[M+H-H2O]+	NTYJJOPFIAHURM-UHFFFAOYSA-N	C5H9N3	C1=C(NC=N1)CCN	2-arylethylamines	119.5620922
Histamine|C00388	134.0689474	-1	[M+Na]+	NTYJJOPFIAHURM-UHFFFAOYSA-N	C5H9N3	C1=C(NC=N1)CCN	2-arylethylamines	130.1532892
Histamine|C00388	129.1135474	-1	[M+NH4]+	NTYJJOPFIAHURM-UHFFFAOYSA-N	C5H9N3	C1=C(NC=N1)CCN	2-arylethylamines	128.8572421
Quercetin|C00389	303.0499527	-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	167.9811318
Quercetin|C00389	285.0393527	-1	[M+H-H2O]+	REFJWTPEDVJJIY-UHFFFAOYSA-N	C15H10O7	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O	Flavonols	164.2800026
Quercetin|C00389	325.0319527	-1	[M+Na]+	REFJWTPEDVJJIY-UHFFFAOYSA-N	C15H10O7	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O	Flavonols	172.4048737
Quercetin|C00389	320.0765527	-1	[M+NH4]+	REFJWTPEDVJJIY-UHFFFAOYSA-N	C15H10O7	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O	Flavonols	171.4166658
Mannitol|C00392	183.0863383	-1	[M+H]+	FBPFZTCFMRRESA-KVTDHHQDSA-N	C6H14O6	C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O	Sugar alcohols	141.5966327
Mannitol|C00392	165.0757383	-1	[M+H-H2O]+	FBPFZTCFMRRESA-KVTDHHQDSA-N	C6H14O6	C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O	Sugar alcohols	137.819201
Mannitol|C00392	205.0683383	-1	[M+Na]+	FBPFZTCFMRRESA-KVTDHHQDSA-N	C6H14O6	C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O	Sugar alcohols	146.1218313
Mannitol|C00392	200.1129383	-1	[M+NH4]+	FBPFZTCFMRRESA-KVTDHHQDSA-N	C6H14O6	C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O	Sugar alcohols	145.1099638
Pyrimidine|C00396	81.04474816	-1	[M+H]+	CZPWVGJYEJSRLH-UHFFFAOYSA-N	C4H4N2	C1=CN=CN=C1	Pyrimidines and pyrimidine derivatives	115.9366127
Pyrimidine|C00396	63.03414816	-1	[M+H-H2O]+	CZPWVGJYEJSRLH-UHFFFAOYSA-N	C4H4N2	C1=CN=CN=C1	Pyrimidines and pyrimidine derivatives	110.5951889
Pyrimidine|C00396	103.0267482	-1	[M+Na]+	CZPWVGJYEJSRLH-UHFFFAOYSA-N	C4H4N2	C1=CN=CN=C1	Pyrimidines and pyrimidine derivatives	122.3788951
Pyrimidine|C00396	98.07134816	-1	[M+NH4]+	CZPWVGJYEJSRLH-UHFFFAOYSA-N	C4H4N2	C1=CN=CN=C1	Pyrimidines and pyrimidine derivatives	120.9341084
Tobramycin|C00397	468.2664281	-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	209.3333532
Tobramycin|C00397	450.2558281	-1	[M+H-H2O]+	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	207.5578096
Tobramycin|C00397	490.2484281	-1	[M+Na]+	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	211.4109957
Tobramycin|C00397	485.2930281	-1	[M+NH4]+	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	210.9512276
Tryptamine|C00398	161.1073485	-1	[M+H]+	APJYDQYYACXCRM-UHFFFAOYSA-N	C10H12N2	C1=CC=C2C(=C1)C(=CN2)CCN	Tryptamines and derivatives	135.2824379
Tryptamine|C00398	143.0967485	-1	[M+H-H2O]+	APJYDQYYACXCRM-UHFFFAOYSA-N	C10H12N2	C1=CC=C2C(=C1)C(=CN2)CCN	Tryptamines and derivatives	130.7486045
Tryptamine|C00398	183.0893485	-1	[M+Na]+	APJYDQYYACXCRM-UHFFFAOYSA-N	C10H12N2	C1=CC=C2C(=C1)C(=CN2)CCN	Tryptamines and derivatives	140.7297883
Tryptamine|C00398	178.1339485	-1	[M+NH4]+	APJYDQYYACXCRM-UHFFFAOYSA-N	C10H12N2	C1=CC=C2C(=C1)C(=CN2)CCN	Tryptamines and derivatives	139.5101563
(-)-Menthol|C00400	157.1587154	-1	[M+H]+	NOOLISFMXDJSKH-KXUCPTDWSA-N	C10H20O	C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)C	Menthane monoterpenoids	135.7771181
(-)-Menthol|C00400	139.1481154	-1	[M+H-H2O]+	NOOLISFMXDJSKH-KXUCPTDWSA-N	C10H20O	C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)C	Menthane monoterpenoids	131.4294065
(-)-Menthol|C00400	179.1407154	-1	[M+Na]+	NOOLISFMXDJSKH-KXUCPTDWSA-N	C10H20O	C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)C	Menthane monoterpenoids	140.9982006
(-)-Menthol|C00400	174.1853154	-1	[M+NH4]+	NOOLISFMXDJSKH-KXUCPTDWSA-N	C10H20O	C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)C	Menthane monoterpenoids	139.8294866
Feruloyl-CoA|C00406	944.1698534	-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	271.0528094
Feruloyl-CoA|C00406	926.1592534	-1	[M+H-H2O]+	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	271.5801984
Feruloyl-CoA|C00406	966.1518534	-1	[M+Na]+	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	270.3510712
Feruloyl-CoA|C00406	961.1964534	-1	[M+NH4]+	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	270.5147876
L-Isoleucine|C00407	132.1019288	-1	[M+H]+	AGPKZVBTJJNPAG-WHFBIAKZSA-N	C6H13NO2	CC[C@H](C)[C@@H](C(=O)O)N	Isoleucine and derivatives	132.3420498
L-Isoleucine|C00407	114.0913288	-1	[M+H-H2O]+	AGPKZVBTJJNPAG-WHFBIAKZSA-N	C6H13NO2	CC[C@H](C)[C@@H](C(=O)O)N	Isoleucine and derivatives	128.2175642
L-Isoleucine|C00407	154.0839288	-1	[M+Na]+	AGPKZVBTJJNPAG-WHFBIAKZSA-N	C6H13NO2	CC[C@H](C)[C@@H](C(=O)O)N	Isoleucine and derivatives	137.2945332
L-Isoleucine|C00407	149.1285288	-1	[M+NH4]+	AGPKZVBTJJNPAG-WHFBIAKZSA-N	C6H13NO2	CC[C@H](C)[C@@H](C(=O)O)N	Isoleucine and derivatives	136.1859979
L-Pipecolate|C00408	130.0862787	-1	[M+H]+	HXEACLLIILLPRG-YFKPBYRVSA-N	C6H11NO2	C1CCN[C@@H](C1)C(=O)O	Alpha amino acids	127.7697567
L-Pipecolate|C00408	112.0756787	-1	[M+H-H2O]+	HXEACLLIILLPRG-YFKPBYRVSA-N	C6H11NO2	C1CCN[C@@H](C1)C(=O)O	Alpha amino acids	123.0323933
L-Pipecolate|C00408	152.0682787	-1	[M+Na]+	HXEACLLIILLPRG-YFKPBYRVSA-N	C6H11NO2	C1CCN[C@@H](C1)C(=O)O	Alpha amino acids	133.4682062
L-Pipecolate|C00408	147.1128787	-1	[M+NH4]+	HXEACLLIILLPRG-YFKPBYRVSA-N	C6H11NO2	C1CCN[C@@H](C1)C(=O)O	Alpha amino acids	132.1917172
Progesterone|C00410	315.2318804	-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	180.454436
Progesterone|C00410	297.2212804	-1	[M+H-H2O]+	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	177.4788216
Progesterone|C00410	337.2138804	-1	[M+Na]+	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	183.9982337
Progesterone|C00410	332.2584804	-1	[M+NH4]+	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	183.2078432
Sinapoyl-CoA|C00411	974.1804181	-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	275.7996809
Sinapoyl-CoA|C00411	956.1698181	-1	[M+H-H2O]+	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	276.3885312
Sinapoyl-CoA|C00411	996.1624181	-1	[M+Na]+	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	275.0256758
Sinapoyl-CoA|C00411	991.2070181	-1	[M+NH4]+	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	275.2054187
Stearoyl-CoA|C00412	1034.383475	-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	299.1269041
Stearoyl-CoA|C00412	1016.372875	-1	[M+H-H2O]+	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	299.705746
Stearoyl-CoA|C00412	1056.365475	-1	[M+Na]+	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	298.3811656
Stearoyl-CoA|C00412	1051.410075	-1	[M+NH4]+	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	298.553003
Streptomycin|C00413	582.27297	-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	226.3945389
Streptomycin|C00413	564.26237	-1	[M+H-H2O]+	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	225.3147829
Streptomycin|C00413	604.25497	-1	[M+Na]+	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	227.6258861
Streptomycin|C00413	599.29957	-1	[M+NH4]+	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	227.3565977
Cyclohexanone|C00414	99.08046502	-1	[M+H]+	JHIVVAPYMSGYDF-UHFFFAOYSA-N	C6H10O	C1CCC(=O)CC1	Cyclic ketones	121.8578484
Cyclohexanone|C00414	81.06986502	-1	[M+H-H2O]+	JHIVVAPYMSGYDF-UHFFFAOYSA-N	C6H10O	C1CCC(=O)CC1	Cyclic ketones	116.8910074
Cyclohexanone|C00414	121.062465	-1	[M+Na]+	JHIVVAPYMSGYDF-UHFFFAOYSA-N	C6H10O	C1CCC(=O)CC1	Cyclic ketones	127.8397673
Cyclohexanone|C00414	116.107065	-1	[M+NH4]+	JHIVVAPYMSGYDF-UHFFFAOYSA-N	C6H10O	C1CCC(=O)CC1	Cyclic ketones	126.4990572
Dihydrofolate|C00415	444.1626316	-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	197.5426308
Dihydrofolate|C00415	426.1520316	-1	[M+H-H2O]+	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	195.5397276
Dihydrofolate|C00415	466.1446316	-1	[M+Na]+	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	199.8952416
Dihydrofolate|C00415	461.1892316	-1	[M+NH4]+	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	199.3737355
cis-Aconitate|C00417	175.023738	-1	[M+H]+	GTZCVFVGUGFEME-IWQZZHSRSA-N	C6H6O6	C(/C(=C/C(=O)O)/C(=O)O)C(=O)O	Tricarboxylic acids and derivatives	137.8698273
cis-Aconitate|C00417	157.013138	-1	[M+H-H2O]+	GTZCVFVGUGFEME-IWQZZHSRSA-N	C6H6O6	C(/C(=C/C(=O)O)/C(=O)O)C(=O)O	Tricarboxylic acids and derivatives	133.9753706
cis-Aconitate|C00417	197.005738	-1	[M+Na]+	GTZCVFVGUGFEME-IWQZZHSRSA-N	C6H6O6	C(/C(=C/C(=O)O)/C(=O)O)C(=O)O	Tricarboxylic acids and derivatives	142.5386846
cis-Aconitate|C00417	192.050338	-1	[M+NH4]+	GTZCVFVGUGFEME-IWQZZHSRSA-N	C6H6O6	C(/C(=C/C(=O)O)/C(=O)O)C(=O)O	Tricarboxylic acids and derivatives	141.4943555
(R)-Mevalonate|C00418	149.080859	-1	[M+H]+	KJTLQQUUPVSXIM-ZCFIWIBFSA-N	C6H12O4	C[C@@](CCO)(CC(=O)O)O	Hydroxy fatty acids	133.9672353
(R)-Mevalonate|C00418	131.070259	-1	[M+H-H2O]+	KJTLQQUUPVSXIM-ZCFIWIBFSA-N	C6H12O4	C[C@@](CCO)(CC(=O)O)O	Hydroxy fatty acids	129.9567621
(R)-Mevalonate|C00418	171.062859	-1	[M+Na]+	KJTLQQUUPVSXIM-ZCFIWIBFSA-N	C6H12O4	C[C@@](CCO)(CC(=O)O)O	Hydroxy fatty acids	138.7794684
(R)-Mevalonate|C00418	166.107459	-1	[M+NH4]+	KJTLQQUUPVSXIM-ZCFIWIBFSA-N	C6H12O4	C[C@@](CCO)(CC(=O)O)O	Hydroxy fatty acids	137.7026516
trans-Cinnamate|C00423	149.0597296	-1	[M+H]+	WBYWAXJHAXSJNI-VOTSOKGWSA-N	C9H8O2	C1=CC=C(C=C1)/C=C/C(=O)O	Cinnamic acids	130.3049057
trans-Cinnamate|C00423	131.0491296	-1	[M+H-H2O]+	WBYWAXJHAXSJNI-VOTSOKGWSA-N	C9H8O2	C1=CC=C(C=C1)/C=C/C(=O)O	Cinnamic acids	125.7063854
trans-Cinnamate|C00423	171.0417296	-1	[M+Na]+	WBYWAXJHAXSJNI-VOTSOKGWSA-N	C9H8O2	C1=CC=C(C=C1)/C=C/C(=O)O	Cinnamic acids	135.8323493
trans-Cinnamate|C00423	166.0863296	-1	[M+NH4]+	WBYWAXJHAXSJNI-VOTSOKGWSA-N	C9H8O2	C1=CC=C(C=C1)/C=C/C(=O)O	Cinnamic acids	134.5945545
(S)-Lactaldehyde|C00424	75.04407948	-1	[M+H]+	BSABBBMNWQWLLU-VKHMYHEASA-N	C3H6O2	C[C@@H](C=O)O	Alpha-hydroxyaldehydes	122.7632327
(S)-Lactaldehyde|C00424	57.03347948	-1	[M+H-H2O]+	BSABBBMNWQWLLU-VKHMYHEASA-N	C3H6O2	C[C@@H](C=O)O	Alpha-hydroxyaldehydes	118.2603989
(S)-Lactaldehyde|C00424	97.02607948	-1	[M+Na]+	BSABBBMNWQWLLU-VKHMYHEASA-N	C3H6O2	C[C@@H](C=O)O	Alpha-hydroxyaldehydes	128.1838486
(S)-Lactaldehyde|C00424	92.07067948	-1	[M+NH4]+	BSABBBMNWQWLLU-VKHMYHEASA-N	C3H6O2	C[C@@H](C=O)O	Alpha-hydroxyaldehydes	126.9691838
Prostaglandin H2|C00427	353.2322744	-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	192.712595
Prostaglandin H2|C00427	335.2216744	-1	[M+H-H2O]+	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	190.0353748
Prostaglandin H2|C00427	375.2142744	-1	[M+Na]+	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	195.8915823
Prostaglandin H2|C00427	370.2588744	-1	[M+NH4]+	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	195.183482
5,6-Dihydrouracil|C00429	115.0502275	-1	[M+H]+	OIVLITBTBDPEFK-UHFFFAOYSA-N	C4H6N2O2	C1CNC(=O)NC1=O	Pyrimidones	124.1766431
5,6-Dihydrouracil|C00429	97.0396275	-1	[M+H-H2O]+	OIVLITBTBDPEFK-UHFFFAOYSA-N	C4H6N2O2	C1CNC(=O)NC1=O	Pyrimidones	119.2773377
5,6-Dihydrouracil|C00429	137.0322275	-1	[M+Na]+	OIVLITBTBDPEFK-UHFFFAOYSA-N	C4H6N2O2	C1CNC(=O)NC1=O	Pyrimidones	130.074449
5,6-Dihydrouracil|C00429	132.0768275	-1	[M+NH4]+	OIVLITBTBDPEFK-UHFFFAOYSA-N	C4H6N2O2	C1CNC(=O)NC1=O	Pyrimidones	128.7528599
5-Aminolevulinate|C00430	132.0655432	-1	[M+H]+	ZGXJTSGNIOSYLO-UHFFFAOYSA-N	C5H9NO3	C(CC(=O)O)C(=O)CN	Delta amino acids and derivatives	130.0158522
5-Aminolevulinate|C00430	114.0549432	-1	[M+H-H2O]+	ZGXJTSGNIOSYLO-UHFFFAOYSA-N	C5H9NO3	C(CC(=O)O)C(=O)CN	Delta amino acids and derivatives	125.8917678
5-Aminolevulinate|C00430	154.0475432	-1	[M+Na]+	ZGXJTSGNIOSYLO-UHFFFAOYSA-N	C5H9NO3	C(CC(=O)O)C(=O)CN	Delta amino acids and derivatives	134.9680968
5-Aminolevulinate|C00430	149.0921432	-1	[M+NH4]+	ZGXJTSGNIOSYLO-UHFFFAOYSA-N	C5H9NO3	C(CC(=O)O)C(=O)CN	Delta amino acids and derivatives	133.8595914
5-Aminopentanoate|C00431	118.0862787	-1	[M+H]+	JJMDCOVWQOJGCB-UHFFFAOYSA-N	C5H11NO2	C(CCN)CC(=O)O	Delta amino acids and derivatives	127.6087989
5-Aminopentanoate|C00431	100.0756787	-1	[M+H-H2O]+	JJMDCOVWQOJGCB-UHFFFAOYSA-N	C5H11NO2	C(CCN)CC(=O)O	Delta amino acids and derivatives	123.4182444
5-Aminopentanoate|C00431	140.0682787	-1	[M+Na]+	JJMDCOVWQOJGCB-UHFFFAOYSA-N	C5H11NO2	C(CCN)CC(=O)O	Delta amino acids and derivatives	132.6434803
5-Aminopentanoate|C00431	135.1128787	-1	[M+NH4]+	JJMDCOVWQOJGCB-UHFFFAOYSA-N	C5H11NO2	C(CCN)CC(=O)O	Delta amino acids and derivatives	131.5162677
2,5-Dioxopentanoate|C00433	131.0339087	-1	[M+H]+	VHKNBDIQDAXGBL-UHFFFAOYSA-N	C5H6O4	C(CC(=O)C(=O)O)C=O	Short-chain keto acids and derivatives	130.1655941
2,5-Dioxopentanoate|C00433	113.0233087	-1	[M+H-H2O]+	VHKNBDIQDAXGBL-UHFFFAOYSA-N	C5H6O4	C(CC(=O)C(=O)O)C=O	Short-chain keto acids and derivatives	126.0181558
2,5-Dioxopentanoate|C00433	153.0159087	-1	[M+Na]+	VHKNBDIQDAXGBL-UHFFFAOYSA-N	C5H6O4	C(CC(=O)C(=O)O)C=O	Short-chain keto acids and derivatives	135.14635
2,5-Dioxopentanoate|C00433	148.0605087	-1	[M+NH4]+	VHKNBDIQDAXGBL-UHFFFAOYSA-N	C5H6O4	C(CC(=O)C(=O)O)C=O	Short-chain keto acids and derivatives	134.0314172
N-Carbamoylputrescine|C00436	132.1131621	-1	[M+H]+	YANFYYGANIYHGI-UHFFFAOYSA-N	C5H13N3O	C(CCNC(=O)N)CN	Isoureas	129.7846921
N-Carbamoylputrescine|C00436	114.1025621	-1	[M+H-H2O]+	YANFYYGANIYHGI-UHFFFAOYSA-N	C5H13N3O	C(CCNC(=O)N)CN	Isoureas	125.7359833
N-Carbamoylputrescine|C00436	154.0951621	-1	[M+Na]+	YANFYYGANIYHGI-UHFFFAOYSA-N	C5H13N3O	C(CCNC(=O)N)CN	Isoureas	134.6450855
N-Carbamoylputrescine|C00436	149.1397621	-1	[M+NH4]+	YANFYYGANIYHGI-UHFFFAOYSA-N	C5H13N3O	C(CCNC(=O)N)CN	Isoureas	133.5572706
N-Acetylornithine|C00437	175.1077424	-1	[M+H]+	JRLGPAXAGHMNOL-LURJTMIESA-N	C7H14N2O3	CC(=O)N[C@@H](CCCN)C(=O)O	N-acyl-L-alpha-amino acids	139.3085114
N-Acetylornithine|C00437	157.0971424	-1	[M+H-H2O]+	JRLGPAXAGHMNOL-LURJTMIESA-N	C7H14N2O3	CC(=O)N[C@@H](CCCN)C(=O)O	N-acyl-L-alpha-amino acids	135.5181979
N-Acetylornithine|C00437	197.0897424	-1	[M+Na]+	JRLGPAXAGHMNOL-LURJTMIESA-N	C7H14N2O3	CC(=O)N[C@@H](CCCN)C(=O)O	N-acyl-L-alpha-amino acids	143.850193
N-Acetylornithine|C00437	192.1343424	-1	[M+NH4]+	JRLGPAXAGHMNOL-LURJTMIESA-N	C7H14N2O3	CC(=O)N[C@@H](CCCN)C(=O)O	N-acyl-L-alpha-amino acids	142.8345375
N-Carbamoyl-L-aspartate|C00438	177.0506214	-1	[M+H]+	HLKXYZVTANABHZ-REOHCLBHSA-N	C5H8N2O5	C([C@@H](C(=O)O)NC(=O)N)C(=O)O	Aspartic acid and derivatives	139.1855995
N-Carbamoyl-L-aspartate|C00438	159.0400214	-1	[M+H-H2O]+	HLKXYZVTANABHZ-REOHCLBHSA-N	C5H8N2O5	C([C@@H](C(=O)O)NC(=O)N)C(=O)O	Aspartic acid and derivatives	135.3660685
N-Carbamoyl-L-aspartate|C00438	199.0326214	-1	[M+Na]+	HLKXYZVTANABHZ-REOHCLBHSA-N	C5H8N2O5	C([C@@H](C(=O)O)NC(=O)N)C(=O)O	Aspartic acid and derivatives	143.7628169
N-Carbamoyl-L-aspartate|C00438	194.0772214	-1	[M+NH4]+	HLKXYZVTANABHZ-REOHCLBHSA-N	C5H8N2O5	C([C@@H](C(=O)O)NC(=O)N)C(=O)O	Aspartic acid and derivatives	142.7391631
N-Formimino-L-glutamate|C00439	175.0713569	-1	[M+H]+	NRXIKWMTVXPVEF-BYPYZUCNSA-N	C6H10N2O4	C(CC(=O)O)[C@@H](C(=O)O)N=CN	Glutamic acid and derivatives	139.2393053
N-Formimino-L-glutamate|C00439	157.0607569	-1	[M+H-H2O]+	NRXIKWMTVXPVEF-BYPYZUCNSA-N	C6H10N2O4	C(CC(=O)O)[C@@H](C(=O)O)N=CN	Glutamic acid and derivatives	135.4234761
N-Formimino-L-glutamate|C00439	197.0533569	-1	[M+Na]+	NRXIKWMTVXPVEF-BYPYZUCNSA-N	C6H10N2O4	C(CC(=O)O)[C@@H](C(=O)O)N=CN	Glutamic acid and derivatives	143.8120736
N-Formimino-L-glutamate|C00439	192.0979569	-1	[M+NH4]+	NRXIKWMTVXPVEF-BYPYZUCNSA-N	C6H10N2O4	C(CC(=O)O)[C@@H](C(=O)O)N=CN	Glutamic acid and derivatives	142.7894161
5-Methyltetrahydrofolate|C00440	460.1939317	-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	204.2342748
5-Methyltetrahydrofolate|C00440	442.1833317	-1	[M+H-H2O]+	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	202.3831017
5-Methyltetrahydrofolate|C00440	482.1759317	-1	[M+Na]+	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	206.4024869
5-Methyltetrahydrofolate|C00440	477.2205317	-1	[M+NH4]+	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	205.92247
L-Aspartate 4-semialdehyde|C00441	118.0498931	-1	[M+H]+	HOSWPDPVFBCLSY-VKHMYHEASA-N	C4H7NO3	C(C=O)[C@@H](C(=O)O)N	L-alpha-amino acids	129.2330711
L-Aspartate 4-semialdehyde|C00441	100.0392931	-1	[M+H-H2O]+	HOSWPDPVFBCLSY-VKHMYHEASA-N	C4H7NO3	C(C=O)[C@@H](C(=O)O)N	L-alpha-amino acids	125.0300484
L-Aspartate 4-semialdehyde|C00441	140.0318931	-1	[M+Na]+	HOSWPDPVFBCLSY-VKHMYHEASA-N	C4H7NO3	C(C=O)[C@@H](C(=O)O)N	L-alpha-amino acids	134.282676
L-Aspartate 4-semialdehyde|C00441	135.0764931	-1	[M+NH4]+	HOSWPDPVFBCLSY-VKHMYHEASA-N	C4H7NO3	C(C=O)[C@@H](C(=O)O)N	L-alpha-amino acids	133.1521279
5,10-Methenyltetrahydrofolate|C00445	457.1704566	-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	199.3032579
5,10-Methenyltetrahydrofolate|C00445	439.1598566	-1	[M+H-H2O]+	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	197.474507
5,10-Methenyltetrahydrofolate|C00445	479.1524566	-1	[M+Na]+	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	201.4443584
5,10-Methenyltetrahydrofolate|C00445	474.1970566	-1	[M+NH4]+	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	200.9704286
Sedoheptulose 1,7-bisphosphate|C00447	371.013914	-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	174.9128776
Sedoheptulose 1,7-bisphosphate|C00447	353.003314	-1	[M+H-H2O]+	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	172.3005221
Sedoheptulose 1,7-bisphosphate|C00447	392.995914	-1	[M+Na]+	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	178.0096506
Sedoheptulose 1,7-bisphosphate|C00447	388.040514	-1	[M+NH4]+	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	177.3203744
trans,trans-Farnesyl diphosphate|C00448	383.1383267	-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	195.5658191
trans,trans-Farnesyl diphosphate|C00448	365.1277267	-1	[M+H-H2O]+	VWFJDQUYCIWHTN-YFVJMOTDSA-N	C15H28O7P2	CC(=CCC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)C	Sesquiterpenoids	193.0000445
trans,trans-Farnesyl diphosphate|C00448	405.1203267	-1	[M+Na]+	VWFJDQUYCIWHTN-YFVJMOTDSA-N	C15H28O7P2	CC(=CCC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)C	Sesquiterpenoids	198.6101716
trans,trans-Farnesyl diphosphate|C00448	400.1649267	-1	[M+NH4]+	VWFJDQUYCIWHTN-YFVJMOTDSA-N	C15H28O7P2	CC(=CCC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)C	Sesquiterpenoids	197.9322849
N6-(L-1,3-Dicarboxypropyl)-L-lysine|C00449	277.1394365	-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	160.6122803
N6-(L-1,3-Dicarboxypropyl)-L-lysine|C00449	259.1288365	-1	[M+H-H2O]+	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	157.6751934
N6-(L-1,3-Dicarboxypropyl)-L-lysine|C00449	299.1214365	-1	[M+Na]+	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	164.1087799
N6-(L-1,3-Dicarboxypropyl)-L-lysine|C00449	294.1660365	-1	[M+NH4]+	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	163.3290813
(S)-2,3,4,5-Tetrahydropyridine-2-carboxylate|C00450	128.0706286	-1	[M+H]+	CSDPVAKVEWETFG-YFKPBYRVSA-N	C6H9NO2	C1CC=N[C@@H](C1)C(=O)O	Alpha amino acids and derivatives	127.8041485
(S)-2,3,4,5-Tetrahydropyridine-2-carboxylate|C00450	110.0600286	-1	[M+H-H2O]+	CSDPVAKVEWETFG-YFKPBYRVSA-N	C6H9NO2	C1CC=N[C@@H](C1)C(=O)O	Alpha amino acids and derivatives	123.0416907
(S)-2,3,4,5-Tetrahydropyridine-2-carboxylate|C00450	150.0526286	-1	[M+Na]+	CSDPVAKVEWETFG-YFKPBYRVSA-N	C6H9NO2	C1CC=N[C@@H](C1)C(=O)O	Alpha amino acids and derivatives	133.5333239
(S)-2,3,4,5-Tetrahydropyridine-2-carboxylate|C00450	145.0972286	-1	[M+NH4]+	CSDPVAKVEWETFG-YFKPBYRVSA-N	C6H9NO2	C1CC=N[C@@H](C1)C(=O)O	Alpha amino acids and derivatives	132.2498996
Nicotinamide D-ribonucleotide|C00455	335.0639022	-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	170.6663544
Nicotinamide D-ribonucleotide|C00455	317.0533022	-1	[M+H-H2O]+	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	167.6191731
Nicotinamide D-ribonucleotide|C00455	357.0459022	-1	[M+Na]+	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	174.2915415
Nicotinamide D-ribonucleotide|C00455	352.0905022	-1	[M+NH4]+	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	173.4833759
dCTP|C00458	467.9968976	-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	191.8664746
dCTP|C00458	449.9862976	-1	[M+H-H2O]+	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	189.7784086
dCTP|C00458	489.9788976	-1	[M+Na]+	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	194.3208156
dCTP|C00458	485.0234976	-1	[M+NH4]+	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	193.7765884
dTTP|C00459	482.9965633	-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	194.5265207
dTTP|C00459	464.9859633	-1	[M+H-H2O]+	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	192.5301732
dTTP|C00459	504.9785633	-1	[M+Na]+	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	196.8693509
dTTP|C00459	500.0231633	-1	[M+NH4]+	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	196.3502172
dUTP|C00460	468.9809132	-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	190.60871
dUTP|C00460	450.9703132	-1	[M+H-H2O]+	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	188.4963435
dUTP|C00460	490.9629132	-1	[M+Na]+	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	193.0926256
dUTP|C00460	486.0075132	-1	[M+NH4]+	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	192.5417399
Indole|C00463	118.0651493	-1	[M+H]+	SIKJAQJRHWYJAI-UHFFFAOYSA-N	C8H7N	C1=CC=C2C(=C1)C=CN2	Indoles	121.5137596
Indole|C00463	100.0545493	-1	[M+H-H2O]+	SIKJAQJRHWYJAI-UHFFFAOYSA-N	C8H7N	C1=CC=C2C(=C1)C=CN2	Indoles	116.4032221
Indole|C00463	140.0471493	-1	[M+Na]+	SIKJAQJRHWYJAI-UHFFFAOYSA-N	C8H7N	C1=CC=C2C(=C1)C=CN2	Indoles	127.6697894
Indole|C00463	135.0917493	-1	[M+NH4]+	SIKJAQJRHWYJAI-UHFFFAOYSA-N	C8H7N	C1=CC=C2C(=C1)C=CN2	Indoles	126.2899528
Acetoin|C00466	89.05972956	-1	[M+H]+	ROWKJAVDOGWPAT-UHFFFAOYSA-N	C4H8O2	CC(C(=O)C)O	Acyloins	124.62172
Acetoin|C00466	71.04912956	-1	[M+H-H2O]+	ROWKJAVDOGWPAT-UHFFFAOYSA-N	C4H8O2	CC(C(=O)C)O	Acyloins	120.2173909
Acetoin|C00466	111.0417296	-1	[M+Na]+	ROWKJAVDOGWPAT-UHFFFAOYSA-N	C4H8O2	CC(C(=O)C)O	Acyloins	129.9201249
Acetoin|C00466	106.0863296	-1	[M+NH4]+	ROWKJAVDOGWPAT-UHFFFAOYSA-N	C4H8O2	CC(C(=O)C)O	Acyloins	128.7331978
Estrone|C00468	271.1692801	-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	167.1311876
Estrone|C00468	253.1586801	-1	[M+H-H2O]+	DNXHEGUUPJUMQT-CBZIJGRNSA-N	C18H22O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O	Estrogens and derivatives	163.670145
Estrone|C00468	293.1512801	-1	[M+Na]+	DNXHEGUUPJUMQT-CBZIJGRNSA-N	C18H22O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O	Estrogens and derivatives	171.2649367
Estrone|C00468	288.1958801	-1	[M+NH4]+	DNXHEGUUPJUMQT-CBZIJGRNSA-N	C18H22O2	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O	Estrogens and derivatives	170.3418081
p-Benzoquinone|C00472	109.0284294	-1	[M+H]+	AZQWKYJCGOJGHM-UHFFFAOYSA-N	C6H4O2	C1=CC(=O)C=CC1=O	P-benzoquinones	122.4684258
p-Benzoquinone|C00472	91.0178294	-1	[M+H-H2O]+	AZQWKYJCGOJGHM-UHFFFAOYSA-N	C6H4O2	C1=CC(=O)C=CC1=O	P-benzoquinones	117.5047094
p-Benzoquinone|C00472	131.0104294	-1	[M+Na]+	AZQWKYJCGOJGHM-UHFFFAOYSA-N	C6H4O2	C1=CC(=O)C=CC1=O	P-benzoquinones	128.4452523
p-Benzoquinone|C00472	126.0550294	-1	[M+NH4]+	AZQWKYJCGOJGHM-UHFFFAOYSA-N	C6H4O2	C1=CC(=O)C=CC1=O	P-benzoquinones	127.1058122
Retinol|C00473	287.2369658	-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	174.3288027
Retinol|C00473	269.2263658	-1	[M+H-H2O]+	FPIPGXGPPPQFEQ-OVSJKPMPSA-N	C20H30O	CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/CO)/C)/C	Retinoids	171.076185
Retinol|C00473	309.2189658	-1	[M+Na]+	FPIPGXGPPPQFEQ-OVSJKPMPSA-N	C20H30O	CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/CO)/C)/C	Retinoids	178.2152016
Retinol|C00473	304.2635658	-1	[M+NH4]+	FPIPGXGPPPQFEQ-OVSJKPMPSA-N	C20H30O	CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/CO)/C)/C	Retinoids	177.3471522
Cytidine|C00475	244.0928206	-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	155.4811997
Cytidine|C00475	226.0822206	-1	[M+H-H2O]+	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	151.6990696
Cytidine|C00475	266.0748206	-1	[M+Na]+	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	160.0058116
Cytidine|C00475	261.1194206	-1	[M+NH4]+	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	158.9946783
Ecdysone|C00477	465.3210895	-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	213.9497714
Ecdysone|C00477	447.3104895	-1	[M+H-H2O]+	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	212.1908965
Ecdysone|C00477	487.3030895	-1	[M+Na]+	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	216.0154515
Ecdysone|C00477	482.3476895	-1	[M+NH4]+	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	215.5575754
Lichenin|C00478	163.0601235	-1	[M+H]+	CXKKSSKKIOZUNR-ZLUOBGJFSA-N	C6H10O5	C1=C([C@@H]([C@H]([C@@H](O1)CO)O)O)O	Secondary alcohols	136.2943742
Lichenin|C00478	145.0495235	-1	[M+H-H2O]+	CXKKSSKKIOZUNR-ZLUOBGJFSA-N	C6H10O5	C1=C([C@@H]([C@H]([C@@H](O1)CO)O)O)O	Secondary alcohols	131.8295804
Lichenin|C00478	185.0421235	-1	[M+Na]+	CXKKSSKKIOZUNR-ZLUOBGJFSA-N	C6H10O5	C1=C([C@@H]([C@H]([C@@H](O1)CO)O)O)O	Secondary alcohols	141.6571429
Lichenin|C00478	180.0867235	-1	[M+NH4]+	CXKKSSKKIOZUNR-ZLUOBGJFSA-N	C6H10O5	C1=C([C@@H]([C@H]([C@@H](O1)CO)O)O)O	Secondary alcohols	140.4566074
Pyrazole|C00481	69.04474816	-1	[M+H]+	WTKZEGDFNFYCGP-UHFFFAOYSA-N	C3H4N2	C1=CNN=C1	Pyrazoles	113.9973223
Pyrazole|C00481	51.03414816	-1	[M+H-H2O]+	WTKZEGDFNFYCGP-UHFFFAOYSA-N	C3H4N2	C1=CNN=C1	Pyrazoles	108.5603493
Pyrazole|C00481	91.02674816	-1	[M+Na]+	WTKZEGDFNFYCGP-UHFFFAOYSA-N	C3H4N2	C1=CNN=C1	Pyrazoles	120.5579977
Pyrazole|C00481	86.07134816	-1	[M+NH4]+	WTKZEGDFNFYCGP-UHFFFAOYSA-N	C3H4N2	C1=CNN=C1	Pyrazoles	119.0863539
Sinapate|C00482	225.0757736	-1	[M+H]+	PCMORTLOPMLEFB-ONEGZZNKSA-N	C11H12O5	COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O	Hydroxycinnamic acids	149.5705953
Sinapate|C00482	207.0651736	-1	[M+H-H2O]+	PCMORTLOPMLEFB-ONEGZZNKSA-N	C11H12O5	COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O	Hydroxycinnamic acids	145.614143
Sinapate|C00482	247.0577736	-1	[M+Na]+	PCMORTLOPMLEFB-ONEGZZNKSA-N	C11H12O5	COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O	Hydroxycinnamic acids	154.3098766
Sinapate|C00482	242.1023736	-1	[M+NH4]+	PCMORTLOPMLEFB-ONEGZZNKSA-N	C11H12O5	COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O	Hydroxycinnamic acids	153.2501719
Tyramine|C00483	138.0913641	-1	[M+H]+	DZGWFCGJZKJUFP-UHFFFAOYSA-N	C8H11NO	C1=CC(=CC=C1CCN)O	Phenethylamines	129.9455333
Tyramine|C00483	120.0807641	-1	[M+H-H2O]+	DZGWFCGJZKJUFP-UHFFFAOYSA-N	C8H11NO	C1=CC(=CC=C1CCN)O	Phenethylamines	125.3296809
Tyramine|C00483	160.0733641	-1	[M+Na]+	DZGWFCGJZKJUFP-UHFFFAOYSA-N	C8H11NO	C1=CC(=CC=C1CCN)O	Phenethylamines	135.4947509
Tyramine|C00483	155.1179641	-1	[M+NH4]+	DZGWFCGJZKJUFP-UHFFFAOYSA-N	C8H11NO	C1=CC(=CC=C1CCN)O	Phenethylamines	134.2519893
Bilirubin|C00486	585.2707852	-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	241.9013656
Bilirubin|C00486	567.2601852	-1	[M+H-H2O]+	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	240.2665527
Bilirubin|C00486	607.2527852	-1	[M+Na]+	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	243.8159444
Bilirubin|C00486	602.2973852	-1	[M+NH4]+	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	243.3920915
Glutarate|C00489	133.0495588	-1	[M+H]+	JFCQEDHGNNZCLN-UHFFFAOYSA-N	C5H8O4	C(CC(=O)O)CC(=O)O	Dicarboxylic acids and derivatives	130.329897
Glutarate|C00489	115.0389588	-1	[M+H-H2O]+	JFCQEDHGNNZCLN-UHFFFAOYSA-N	C5H8O4	C(CC(=O)O)CC(=O)O	Dicarboxylic acids and derivatives	126.2060774
Glutarate|C00489	155.0315588	-1	[M+Na]+	JFCQEDHGNNZCLN-UHFFFAOYSA-N	C5H8O4	C(CC(=O)O)CC(=O)O	Dicarboxylic acids and derivatives	135.2818813
Glutarate|C00489	150.0761588	-1	[M+NH4]+	JFCQEDHGNNZCLN-UHFFFAOYSA-N	C5H8O4	C(CC(=O)O)CC(=O)O	Dicarboxylic acids and derivatives	134.1734285
Itaconate|C00490	131.0339087	-1	[M+H]+	LVHBHZANLOWSRM-UHFFFAOYSA-N	C5H6O4	C=C(CC(=O)O)C(=O)O	Branched fatty acids	130.6859253
Itaconate|C00490	113.0233087	-1	[M+H-H2O]+	LVHBHZANLOWSRM-UHFFFAOYSA-N	C5H6O4	C=C(CC(=O)O)C(=O)O	Branched fatty acids	126.5287835
Itaconate|C00490	153.0159087	-1	[M+Na]+	LVHBHZANLOWSRM-UHFFFAOYSA-N	C5H6O4	C=C(CC(=O)O)C(=O)O	Branched fatty acids	135.6785233
Itaconate|C00490	148.0605087	-1	[M+NH4]+	LVHBHZANLOWSRM-UHFFFAOYSA-N	C5H6O4	C=C(CC(=O)O)C(=O)O	Branched fatty acids	134.5609212
L-Cystine|C00491	241.031149	-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	148.952764
L-Cystine|C00491	223.020549	-1	[M+H-H2O]+	LEVWYRKDKASIDU-IMJSIDKUSA-N	C6H12N2O4S2	C([C@@H](C(=O)O)N)SSC[C@@H](C(=O)O)N	L-cysteine-S-conjugates	145.8132914
L-Cystine|C00491	263.013149	-1	[M+Na]+	LEVWYRKDKASIDU-IMJSIDKUSA-N	C6H12N2O4S2	C([C@@H](C(=O)O)N)SSC[C@@H](C(=O)O)N	L-cysteine-S-conjugates	152.6971164
L-Cystine|C00491	258.057749	-1	[M+NH4]+	LEVWYRKDKASIDU-IMJSIDKUSA-N	C6H12N2O4S2	C([C@@H](C(=O)O)N)SSC[C@@H](C(=O)O)N	L-cysteine-S-conjugates	151.8614707
Raffinose|C00492	505.1763352	-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	210.8323929
Raffinose|C00492	487.1657352	-1	[M+H-H2O]+	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	209.1853036
Raffinose|C00492	527.1583352	-1	[M+Na]+	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	212.7517031
Raffinose|C00492	522.2029352	-1	[M+NH4]+	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	212.3277716
Shikimate|C00493	175.0601235	-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	139.9526152
Shikimate|C00493	157.0495235	-1	[M+H-H2O]+	JXOHGGNKMLTUBP-HSUXUTPPSA-N	C7H10O5	C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)O	Shikimic acids and derivatves	135.7242574
Shikimate|C00493	197.0421235	-1	[M+Na]+	JXOHGGNKMLTUBP-HSUXUTPPSA-N	C7H10O5	C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)O	Shikimic acids and derivatves	145.0259474
Shikimate|C00493	192.0867235	-1	[M+NH4]+	JXOHGGNKMLTUBP-HSUXUTPPSA-N	C7H10O5	C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)O	Shikimic acids and derivatves	143.890737
Sisomicin|C00494	448.2765988	-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	207.8841013
Sisomicin|C00494	430.2659988	-1	[M+H-H2O]+	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	205.9398607
Sisomicin|C00494	470.2585988	-1	[M+Na]+	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	210.1657259
Sisomicin|C00494	465.3031988	-1	[M+NH4]+	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	209.6601619
Sulochrin|C00495	333.096903	-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	176.1416122
Sulochrin|C00495	315.086303	-1	[M+H-H2O]+	YJRLSCDUYLRBIZ-UHFFFAOYSA-N	C17H16O7	CC1=CC(=C(C(=C1)O)C(=O)C2=C(C=C(C=C2C(=O)OC)O)OC)O	Benzophenones	172.7924306
Sulochrin|C00495	355.078903	-1	[M+Na]+	YJRLSCDUYLRBIZ-UHFFFAOYSA-N	C17H16O7	CC1=CC(=C(C(=C1)O)C(=O)C2=C(C=C(C=C2C(=O)OC)O)OC)O	Benzophenones	180.1357397
Sulochrin|C00495	350.123503	-1	[M+NH4]+	YJRLSCDUYLRBIZ-UHFFFAOYSA-N	C17H16O7	CC1=CC(=C(C(=C1)O)C(=O)C2=C(C=C(C=C2C(=O)OC)O)OC)O	Benzophenones	179.2443761
ADP-glucose|C00498	590.0895386	-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	220.1892337
ADP-glucose|C00498	572.0789386	-1	[M+H-H2O]+	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	218.9154843
ADP-glucose|C00498	612.0715386	-1	[M+Na]+	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	221.6535444
ADP-glucose|C00498	607.1161386	-1	[M+NH4]+	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	221.3321069
Allantoate|C00499	177.0618548	-1	[M+H]+	NUCLJNSWZCHRKL-UHFFFAOYSA-N	C4H8N4O4	C(C(=O)O)(NC(=O)N)NC(=O)N	N-carbamoyl-alpha amino acids	139.2061354
Allantoate|C00499	159.0512548	-1	[M+H-H2O]+	NUCLJNSWZCHRKL-UHFFFAOYSA-N	C4H8N4O4	C(C(=O)O)(NC(=O)N)NC(=O)N	N-carbamoyl-alpha amino acids	135.429303
Allantoate|C00499	199.0438548	-1	[M+Na]+	NUCLJNSWZCHRKL-UHFFFAOYSA-N	C4H8N4O4	C(C(=O)O)(NC(=O)N)NC(=O)N	N-carbamoyl-alpha amino acids	143.7314066
Allantoate|C00499	194.0884548	-1	[M+NH4]+	NUCLJNSWZCHRKL-UHFFFAOYSA-N	C4H8N4O4	C(C(=O)O)(NC(=O)N)NC(=O)N	N-carbamoyl-alpha amino acids	142.7194462
Biliverdin|C00500	583.2551351	-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	240.0563947
Biliverdin|C00500	565.2445351	-1	[M+H-H2O]+	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	238.3537411
Biliverdin|C00500	605.2371351	-1	[M+Na]+	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	242.0529563
Biliverdin|C00500	600.2817351	-1	[M+NH4]+	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	241.6107017
CDP-glucose|C00501	566.0783052	-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	215.1119003
CDP-glucose|C00501	548.0677052	-1	[M+H-H2O]+	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	213.6658047
CDP-glucose|C00501	588.0603052	-1	[M+Na]+	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	216.7852412
CDP-glucose|C00501	583.1049052	-1	[M+NH4]+	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	216.4168133
D-Xylonate|C00502	167.0550381	-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	138.0879313
D-Xylonate|C00502	149.0444381	-1	[M+H-H2O]+	QXKAIJAYHKCRRA-FLRLBIABSA-N	C5H10O6	C([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O	Sugar acids and derivatives	134.1845206
D-Xylonate|C00502	189.0370381	-1	[M+Na]+	QXKAIJAYHKCRRA-FLRLBIABSA-N	C5H10O6	C([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O	Sugar acids and derivatives	142.7679315
D-Xylonate|C00502	184.0816381	-1	[M+NH4]+	QXKAIJAYHKCRRA-FLRLBIABSA-N	C5H10O6	C([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O	Sugar acids and derivatives	141.7210707
Erythritol|C00503	123.0652089	-1	[M+H]+	UNXHWFMMPAWVPI-ZXZARUISSA-N	C4H10O4	C([C@H]([C@H](CO)O)O)O	Sugar alcohols	130.543436
Erythritol|C00503	105.0546089	-1	[M+H-H2O]+	UNXHWFMMPAWVPI-ZXZARUISSA-N	C4H10O4	C([C@H]([C@H](CO)O)O)O	Sugar alcohols	126.3771325
Erythritol|C00503	145.0472089	-1	[M+Na]+	UNXHWFMMPAWVPI-ZXZARUISSA-N	C4H10O4	C([C@H]([C@H](CO)O)O)O	Sugar alcohols	135.5477792
Erythritol|C00503	140.0918089	-1	[M+NH4]+	UNXHWFMMPAWVPI-ZXZARUISSA-N	C4H10O4	C([C@H]([C@H](CO)O)O)O	Sugar alcohols	134.4274761
Folate|C00504	442.1469815	-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	196.7925735
Folate|C00504	424.1363815	-1	[M+H-H2O]+	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	194.7597173
Folate|C00504	464.1289815	-1	[M+Na]+	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	199.1815177
Folate|C00504	459.1735815	-1	[M+NH4]+	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	198.6518432
L-Cysteate|C00506	170.0117934	-1	[M+H]+	XVOYSCVBGLVSOL-REOHCLBHSA-N	C3H7NO5S	C([C@@H](C(=O)O)N)S(=O)(=O)O	Alpha amino acids	137.124195
L-Cysteate|C00506	152.0011934	-1	[M+H-H2O]+	XVOYSCVBGLVSOL-REOHCLBHSA-N	C3H7NO5S	C([C@@H](C(=O)O)N)S(=O)(=O)O	Alpha amino acids	133.2426173
L-Cysteate|C00506	191.9937934	-1	[M+Na]+	XVOYSCVBGLVSOL-REOHCLBHSA-N	C3H7NO5S	C([C@@H](C(=O)O)N)S(=O)(=O)O	Alpha amino acids	141.7777252
L-Cysteate|C00506	187.0383934	-1	[M+NH4]+	XVOYSCVBGLVSOL-REOHCLBHSA-N	C3H7NO5S	C([C@@H](C(=O)O)N)S(=O)(=O)O	Alpha amino acids	140.736814
L-Rhamnose|C00507	165.0757736	-1	[M+H]+	SHZGCJCMOBCMKK-JFNONXLTSA-N	C6H12O5	C[C@H]1[C@@H]([C@H]([C@H](C(O1)O)O)O)O	Hexoses	138.0386369
L-Rhamnose|C00507	147.0651736	-1	[M+H-H2O]+	SHZGCJCMOBCMKK-JFNONXLTSA-N	C6H12O5	C[C@H]1[C@@H]([C@H]([C@H](C(O1)O)O)O)O	Hexoses	133.6182261
L-Rhamnose|C00507	187.0577736	-1	[M+Na]+	SHZGCJCMOBCMKK-JFNONXLTSA-N	C6H12O5	C[C@H]1[C@@H]([C@H]([C@H](C(O1)O)O)O)O	Hexoses	143.3470343
L-Rhamnose|C00507	182.1023736	-1	[M+NH4]+	SHZGCJCMOBCMKK-JFNONXLTSA-N	C6H12O5	C[C@H]1[C@@H]([C@H]([C@H](C(O1)O)O)O)O	Hexoses	142.158774
Naringenin|C00509	273.0757736	-1	[M+H]+	FTVWIRXFELQLPI-ZDUSSCGKSA-N	C15H12O5	C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O	Flavanones	163.137257
Naringenin|C00509	255.0651736	-1	[M+H-H2O]+	FTVWIRXFELQLPI-ZDUSSCGKSA-N	C15H12O5	C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O	Flavanones	159.2817848
Naringenin|C00509	295.0577736	-1	[M+Na]+	FTVWIRXFELQLPI-ZDUSSCGKSA-N	C15H12O5	C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O	Flavanones	167.7506465
Naringenin|C00509	290.1023736	-1	[M+NH4]+	FTVWIRXFELQLPI-ZDUSSCGKSA-N	C15H12O5	C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O	Flavanones	166.7195697
Oleoyl-CoA|C00510	1032.367825	-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	297.2564985
Oleoyl-CoA|C00510	1014.357225	-1	[M+H-H2O]+	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	297.8275177
Oleoyl-CoA|C00510	1054.349825	-1	[M+Na]+	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	296.5192862
Oleoyl-CoA|C00510	1049.394425	-1	[M+NH4]+	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	296.6892992
Acrylic acid|C00511	73.0284294	-1	[M+H]+	NIXOWILDQLNWCW-UHFFFAOYSA-N	C3H4O2	C=CC(=O)O	Acrylic acids	121.5256329
Acrylic acid|C00511	55.0178294	-1	[M+H-H2O]+	NIXOWILDQLNWCW-UHFFFAOYSA-N	C3H4O2	C=CC(=O)O	Acrylic acids	116.9451528
Acrylic acid|C00511	95.0104294	-1	[M+Na]+	NIXOWILDQLNWCW-UHFFFAOYSA-N	C3H4O2	C=CC(=O)O	Acrylic acids	127.0414563
Acrylic acid|C00511	90.0550294	-1	[M+NH4]+	NIXOWILDQLNWCW-UHFFFAOYSA-N	C3H4O2	C=CC(=O)O	Acrylic acids	125.8052883
Benzoyl-CoA|C00512	872.148724	-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	259.7492759
Benzoyl-CoA|C00512	854.138124	-1	[M+H-H2O]+	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	260.1111565
Benzoyl-CoA|C00512	894.130724	-1	[M+Na]+	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	259.2428166
Benzoyl-CoA|C00512	889.175324	-1	[M+NH4]+	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	259.36316
CDP-glycerol|C00513	478.0622612	-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	196.0390924
CDP-glycerol|C00513	460.0516612	-1	[M+H-H2O]+	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	194.164318
CDP-glycerol|C00513	500.0442612	-1	[M+Na]+	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	198.2345756
CDP-glycerol|C00513	495.0888612	-1	[M+NH4]+	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	197.7485574
Hexadecanal|C00517	241.2526159	-1	[M+H]+	NIOYUNMRJMEDGI-UHFFFAOYSA-N	C16H32O	CCCCCCCCCCCCCCCC=O	Fatty aldehydes	168.7218533
Hexadecanal|C00517	223.2420159	-1	[M+H-H2O]+	NIOYUNMRJMEDGI-UHFFFAOYSA-N	C16H32O	CCCCCCCCCCCCCCCC=O	Fatty aldehydes	165.4689247
Hexadecanal|C00517	263.2346159	-1	[M+Na]+	NIOYUNMRJMEDGI-UHFFFAOYSA-N	C16H32O	CCCCCCCCCCCCCCCC=O	Fatty aldehydes	172.6084152
Hexadecanal|C00517	258.2792159	-1	[M+NH4]+	NIOYUNMRJMEDGI-UHFFFAOYSA-N	C16H32O	CCCCCCCCCCCCCCCC=O	Fatty aldehydes	171.7403535
Hypotaurine|C00519	110.0270495	-1	[M+H]+	VVIUBCNYACGLLV-UHFFFAOYSA-N	C2H7NO2S	C(CS(=O)O)N	Sulfinic acids	126.53438
Hypotaurine|C00519	92.0164495	-1	[M+H-H2O]+	VVIUBCNYACGLLV-UHFFFAOYSA-N	C2H7NO2S	C(CS(=O)O)N	Sulfinic acids	122.308941
Hypotaurine|C00519	132.0090495	-1	[M+Na]+	VVIUBCNYACGLLV-UHFFFAOYSA-N	C2H7NO2S	C(CS(=O)O)N	Sulfinic acids	131.6130676
Hypotaurine|C00519	127.0536495	-1	[M+NH4]+	VVIUBCNYACGLLV-UHFFFAOYSA-N	C2H7NO2S	C(CS(=O)O)N	Sulfinic acids	130.475799
(-)-Limonene|C00521	137.1325006	-1	[M+H]+	XMGQYMWWDOXHJM-SNVBAGLBSA-N	C10H16	CC1=CC[C@H](CC1)C(=C)C	Menthane monoterpenoids	127.7028391
(-)-Limonene|C00521	119.1219006	-1	[M+H-H2O]+	XMGQYMWWDOXHJM-SNVBAGLBSA-N	C10H16	CC1=CC[C@H](CC1)C(=C)C	Menthane monoterpenoids	123.0498201
(-)-Limonene|C00521	159.1145006	-1	[M+Na]+	XMGQYMWWDOXHJM-SNVBAGLBSA-N	C10H16	CC1=CC[C@H](CC1)C(=C)C	Menthane monoterpenoids	133.298542
(-)-Limonene|C00521	154.1591006	-1	[M+NH4]+	XMGQYMWWDOXHJM-SNVBAGLBSA-N	C10H16	CC1=CC[C@H](CC1)C(=C)C	Menthane monoterpenoids	132.0451937
(R)-Pantoate|C00522	149.080859	-1	[M+H]+	OTOIIPJYVQJATP-BYPYZUCNSA-N	C6H12O4	CC(C)(CO)[C@H](C(=O)O)O	Hydroxy fatty acids	134.3080067
(R)-Pantoate|C00522	131.070259	-1	[M+H-H2O]+	OTOIIPJYVQJATP-BYPYZUCNSA-N	C6H12O4	CC(C)(CO)[C@H](C(=O)O)O	Hydroxy fatty acids	130.3713173
(R)-Pantoate|C00522	171.062859	-1	[M+Na]+	OTOIIPJYVQJATP-BYPYZUCNSA-N	C6H12O4	CC(C)(CO)[C@H](C(=O)O)O	Hydroxy fatty acids	139.0300547
(R)-Pantoate|C00522	166.107459	-1	[M+NH4]+	OTOIIPJYVQJATP-BYPYZUCNSA-N	C6H12O4	CC(C)(CO)[C@H](C(=O)O)O	Hydroxy fatty acids	137.9735796
Androsterone|C00523	291.2318804	-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	175.9023758
Androsterone|C00523	273.2212804	-1	[M+H-H2O]+	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	172.8173801
Androsterone|C00523	313.2138804	-1	[M+Na]+	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	179.5788391
Androsterone|C00523	308.2584804	-1	[M+NH4]+	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	178.7586259
Deoxyuridine|C00526	229.0819216	-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	150.8078218
Deoxyuridine|C00526	211.0713216	-1	[M+H-H2O]+	MXHRCPNRJAMMIM-SHYZEUOFSA-N	C9H12N2O5	C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO)O	Pyrimidine 2'-deoxyribonucleosides	146.8710873
Deoxyuridine|C00526	251.0639216	-1	[M+Na]+	MXHRCPNRJAMMIM-SHYZEUOFSA-N	C9H12N2O5	C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO)O	Pyrimidine 2'-deoxyribonucleosides	155.5220452
Deoxyuridine|C00526	246.1085216	-1	[M+NH4]+	MXHRCPNRJAMMIM-SHYZEUOFSA-N	C9H12N2O5	C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO)O	Pyrimidine 2'-deoxyribonucleosides	154.4680841
Glutaryl-CoA|C00527	882.1542034	-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	257.6632464
Glutaryl-CoA|C00527	864.1436034	-1	[M+H-H2O]+	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	258.2252701
Glutaryl-CoA|C00527	904.1362034	-1	[M+Na]+	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	256.9166974
Glutaryl-CoA|C00527	899.1808034	-1	[M+NH4]+	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	257.0907594
Glycopeptide|C00528	881.4462431	-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	282.7937467
Glycopeptide|C00528	863.4356431	-1	[M+H-H2O]+	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	283.2137588
Glycopeptide|C00528	903.4282431	-1	[M+Na]+	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	282.2263345
Glycopeptide|C00528	898.4728431	-1	[M+NH4]+	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	282.3594627
Hydroquinone|C00530	111.0440795	-1	[M+H]+	QIGBRXMKCJKVMJ-UHFFFAOYSA-N	C6H6O2	C1=CC(=CC=C1O)O	Hydroquinones	123.1924533
Hydroquinone|C00530	93.0334795	-1	[M+H-H2O]+	QIGBRXMKCJKVMJ-UHFFFAOYSA-N	C6H6O2	C1=CC(=CC=C1O)O	Hydroquinones	118.2293345
Hydroquinone|C00530	133.0260795	-1	[M+Na]+	QIGBRXMKCJKVMJ-UHFFFAOYSA-N	C6H6O2	C1=CC(=CC=C1O)O	Hydroquinones	129.1683479
Hydroquinone|C00530	128.0706795	-1	[M+NH4]+	QIGBRXMKCJKVMJ-UHFFFAOYSA-N	C6H6O2	C1=CC(=CC=C1O)O	Hydroquinones	127.8291372
Itaconyl-CoA|C00531	880.1385533	-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	258.281451
Itaconyl-CoA|C00531	862.1279533	-1	[M+H-H2O]+	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	258.7872165
Itaconyl-CoA|C00531	902.1205533	-1	[M+Na]+	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	257.6024529
Itaconyl-CoA|C00531	897.1651533	-1	[M+NH4]+	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	257.7613945
Pyridoxamine|C00534	169.0971777	-1	[M+H]+	NHZMQXZHNVQTQA-UHFFFAOYSA-N	C8H12N2O2	CC1=NC=C(C(=C1O)CN)CO	Pyridoxamine 5'-phosphates	136.379143
Pyridoxamine|C00534	151.0865777	-1	[M+H-H2O]+	NHZMQXZHNVQTQA-UHFFFAOYSA-N	C8H12N2O2	CC1=NC=C(C(=C1O)CN)CO	Pyridoxamine 5'-phosphates	132.0026579
Pyridoxamine|C00534	191.0791777	-1	[M+Na]+	NHZMQXZHNVQTQA-UHFFFAOYSA-N	C8H12N2O2	CC1=NC=C(C(=C1O)CN)CO	Pyridoxamine 5'-phosphates	141.6340651
Pyridoxamine|C00534	186.1237777	-1	[M+NH4]+	NHZMQXZHNVQTQA-UHFFFAOYSA-N	C8H12N2O2	CC1=NC=C(C(=C1O)CN)CO	Pyridoxamine 5'-phosphates	140.4578454
Testosterone|C00535	289.2162304	-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	174.6692838
Testosterone|C00535	271.2056304	-1	[M+H-H2O]+	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	171.5129075
Testosterone|C00535	311.1982304	-1	[M+Na]+	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	178.4325686
Testosterone|C00535	306.2428304	-1	[M+NH4]+	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	177.5928136
Triphosphate|C00536	258.9168563	-1	[M+H]+	UNXRWKVEANCORM-UHFFFAOYSA-N	H5O10P3	OP(=O)(O)OP(=O)(O)OP(=O)(O)O	Non-metal phosphates	152.7363848
Triphosphate|C00536	240.9062563	-1	[M+H-H2O]+	UNXRWKVEANCORM-UHFFFAOYSA-N	H5O10P3	OP(=O)(O)OP(=O)(O)OP(=O)(O)O	Non-metal phosphates	149.4479311
Triphosphate|C00536	280.8988563	-1	[M+Na]+	UNXRWKVEANCORM-UHFFFAOYSA-N	H5O10P3	OP(=O)(O)OP(=O)(O)OP(=O)(O)O	Non-metal phosphates	156.6613639
Triphosphate|C00536	275.9434563	-1	[M+NH4]+	UNXRWKVEANCORM-UHFFFAOYSA-N	H5O10P3	OP(=O)(O)OP(=O)(O)OP(=O)(O)O	Non-metal phosphates	155.7851172
Cinnamoyl-CoA|C00540	898.1643741	-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	265.4428712
Cinnamoyl-CoA|C00540	880.1537741	-1	[M+H-H2O]+	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	265.8445601
Cinnamoyl-CoA|C00540	920.1463741	-1	[M+Na]+	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	264.8903366
Cinnamoyl-CoA|C00540	915.1909741	-1	[M+NH4]+	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	265.020825
Cystathionine|C00542	223.074728	-1	[M+H]+	ILRYLPWNYFXEMH-UHFFFAOYSA-N	C7H14N2O4S	C(CSCC(C(=O)O)N)C(C(=O)O)N	L-cysteine-S-conjugates	146.7020452
Cystathionine|C00542	205.064128	-1	[M+H-H2O]+	ILRYLPWNYFXEMH-UHFFFAOYSA-N	C7H14N2O4S	C(CSCC(C(=O)O)N)C(C(=O)O)N	L-cysteine-S-conjugates	143.4044036
Cystathionine|C00542	245.056728	-1	[M+Na]+	ILRYLPWNYFXEMH-UHFFFAOYSA-N	C7H14N2O4S	C(CSCC(C(=O)O)N)C(C(=O)O)N	L-cysteine-S-conjugates	150.6401335
Cystathionine|C00542	240.101328	-1	[M+NH4]+	ILRYLPWNYFXEMH-UHFFFAOYSA-N	C7H14N2O4S	C(CSCC(C(=O)O)N)C(C(=O)O)N	L-cysteine-S-conjugates	149.7607521
Homogentisate|C00544	169.0495588	-1	[M+H]+	IGMNYECMUMZDDF-UHFFFAOYSA-N	C8H8O4	C1=CC(=C(C=C1O)CC(=O)O)O	2(hydroxyphenyl)acetic acids	135.7948958
Homogentisate|C00544	151.0389588	-1	[M+H-H2O]+	IGMNYECMUMZDDF-UHFFFAOYSA-N	C8H8O4	C1=CC(=C(C=C1O)CC(=O)O)O	2(hydroxyphenyl)acetic acids	131.4102647
Homogentisate|C00544	191.0315588	-1	[M+Na]+	IGMNYECMUMZDDF-UHFFFAOYSA-N	C8H8O4	C1=CC(=C(C=C1O)CC(=O)O)O	2(hydroxyphenyl)acetic acids	141.059726
Homogentisate|C00544	186.0761588	-1	[M+NH4]+	IGMNYECMUMZDDF-UHFFFAOYSA-N	C8H8O4	C1=CC(=C(C=C1O)CC(=O)O)O	2(hydroxyphenyl)acetic acids	139.8812762
Methylglyoxal|C00546	73.0284294	-1	[M+H]+	AIJULSRZWUXGPQ-UHFFFAOYSA-N	C3H4O2	CC(=O)C=O	Alpha ketoaldehydes	121.1309067
Methylglyoxal|C00546	55.0178294	-1	[M+H-H2O]+	AIJULSRZWUXGPQ-UHFFFAOYSA-N	C3H4O2	CC(=O)C=O	Alpha ketoaldehydes	116.5910565
Methylglyoxal|C00546	95.0104294	-1	[M+Na]+	AIJULSRZWUXGPQ-UHFFFAOYSA-N	C3H4O2	CC(=O)C=O	Alpha ketoaldehydes	126.5970914
Methylglyoxal|C00546	90.0550294	-1	[M+NH4]+	AIJULSRZWUXGPQ-UHFFFAOYSA-N	C3H4O2	CC(=O)C=O	Alpha ketoaldehydes	125.3721174
L-Noradrenaline|C00547	170.0811933	-1	[M+H]+	SFLSHLFXELFNJZ-QMMMGPOBSA-N	C8H11NO3	C1=CC(=C(C=C1[C@H](CN)O)O)O	Catechols	138.1423683
L-Noradrenaline|C00547	152.0705933	-1	[M+H-H2O]+	SFLSHLFXELFNJZ-QMMMGPOBSA-N	C8H11NO3	C1=CC(=C(C=C1[C@H](CN)O)O)O	Catechols	133.8138318
L-Noradrenaline|C00547	192.0631933	-1	[M+Na]+	SFLSHLFXELFNJZ-QMMMGPOBSA-N	C8H11NO3	C1=CC(=C(C=C1[C@H](CN)O)O)O	Catechols	143.3384562
L-Noradrenaline|C00547	187.1077933	-1	[M+NH4]+	SFLSHLFXELFNJZ-QMMMGPOBSA-N	C8H11NO3	C1=CC(=C(C=C1[C@H](CN)O)O)O	Catechols	142.1755286
Phenyl acetate|C00548	137.0597296	-1	[M+H]+	IPBVNPXQWQGGJP-UHFFFAOYSA-N	C8H8O2	CC(=O)OC1=CC=CC=C1	Phenol esters	127.7063574
Phenyl acetate|C00548	119.0491296	-1	[M+H-H2O]+	IPBVNPXQWQGGJP-UHFFFAOYSA-N	C8H8O2	CC(=O)OC1=CC=CC=C1	Phenol esters	123.0436079
Phenyl acetate|C00548	159.0417296	-1	[M+Na]+	IPBVNPXQWQGGJP-UHFFFAOYSA-N	C8H8O2	CC(=O)OC1=CC=CC=C1	Phenol esters	133.3131749
Phenyl acetate|C00548	154.0863296	-1	[M+NH4]+	IPBVNPXQWQGGJP-UHFFFAOYSA-N	C8H8O2	CC(=O)OC1=CC=CC=C1	Phenol esters	132.0573948
meso-Tartaric acid|C00552	151.023738	-1	[M+H]+	FEWJPZIEWOKRBE-XIXRPRMCSA-N	C4H6O6	[C@@H]([C@@H](C(=O)O)O)(C(=O)O)O	Sugar acids and derivatives	134.8819379
meso-Tartaric acid|C00552	133.013138	-1	[M+H-H2O]+	FEWJPZIEWOKRBE-XIXRPRMCSA-N	C4H6O6	[C@@H]([C@@H](C(=O)O)O)(C(=O)O)O	Sugar acids and derivatives	130.85435
meso-Tartaric acid|C00552	173.005738	-1	[M+Na]+	FEWJPZIEWOKRBE-XIXRPRMCSA-N	C4H6O6	[C@@H]([C@@H](C(=O)O)O)(C(=O)O)O	Sugar acids and derivatives	139.7147486
meso-Tartaric acid|C00552	168.050338	-1	[M+NH4]+	FEWJPZIEWOKRBE-XIXRPRMCSA-N	C4H6O6	[C@@H]([C@@H](C(=O)O)O)(C(=O)O)O	Sugar acids and derivatives	138.6333233
4-Aminobutyraldehyde|C00555	88.07571398	-1	[M+H]+	DZQLQEYLEYWJIB-UHFFFAOYSA-N	C4H9NO	C(CC=O)CN	Alpha-hydrogen aldehydes	123.2136128
4-Aminobutyraldehyde|C00555	70.06511398	-1	[M+H-H2O]+	DZQLQEYLEYWJIB-UHFFFAOYSA-N	C4H9NO	C(CC=O)CN	Alpha-hydrogen aldehydes	118.8379405
4-Aminobutyraldehyde|C00555	110.057714	-1	[M+Na]+	DZQLQEYLEYWJIB-UHFFFAOYSA-N	C4H9NO	C(CC=O)CN	Alpha-hydrogen aldehydes	128.4772125
4-Aminobutyraldehyde|C00555	105.102314	-1	[M+NH4]+	DZQLQEYLEYWJIB-UHFFFAOYSA-N	C4H9NO	C(CC=O)CN	Alpha-hydrogen aldehydes	127.2981146
Benzyl alcohol|C00556	109.0648149	-1	[M+H]+	WVDDGKGOMKODPV-UHFFFAOYSA-N	C7H8O	C1=CC=C(C=C1)CO	Benzyl alcohols	121.9596716
Benzyl alcohol|C00556	91.0542149	-1	[M+H-H2O]+	WVDDGKGOMKODPV-UHFFFAOYSA-N	C7H8O	C1=CC=C(C=C1)CO	Benzyl alcohols	116.9745325
Benzyl alcohol|C00556	131.0468149	-1	[M+Na]+	WVDDGKGOMKODPV-UHFFFAOYSA-N	C7H8O	C1=CC=C(C=C1)CO	Benzyl alcohols	127.9626482
Benzyl alcohol|C00556	126.0914149	-1	[M+NH4]+	WVDDGKGOMKODPV-UHFFFAOYSA-N	C7H8O	C1=CC=C(C=C1)CO	Benzyl alcohols	126.6173131
Cyclopentanone|C00557	85.06481494	-1	[M+H]+	BGTOWKSIORTVQH-UHFFFAOYSA-N	C5H8O	C1CCC(=O)C1	Cyclic ketones	119.3084817
Cyclopentanone|C00557	67.05421494	-1	[M+H-H2O]+	BGTOWKSIORTVQH-UHFFFAOYSA-N	C5H8O	C1CCC(=O)C1	Cyclic ketones	114.2540908
Cyclopentanone|C00557	107.0468149	-1	[M+Na]+	BGTOWKSIORTVQH-UHFFFAOYSA-N	C5H8O	C1CCC(=O)C1	Cyclic ketones	125.3988696
Cyclopentanone|C00557	102.0914149	-1	[M+NH4]+	BGTOWKSIORTVQH-UHFFFAOYSA-N	C5H8O	C1CCC(=O)C1	Cyclic ketones	124.0335552
D-Tagaturonate|C00558	195.0499527	-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	142.7407171
D-Tagaturonate|C00558	177.0393527	-1	[M+H-H2O]+	PTCIWUZVDIQTOW-QNZBUJBTSA-N	C6H10O7	C(C1([C@H]([C@H]([C@H](O1)C(=O)O)O)O)O)O	C-glycosyl compounds	138.652892
D-Tagaturonate|C00558	217.0319527	-1	[M+Na]+	PTCIWUZVDIQTOW-QNZBUJBTSA-N	C6H10O7	C(C1([C@H]([C@H]([C@H](O1)C(=O)O)O)O)O)O	C-glycosyl compounds	147.6416426
D-Tagaturonate|C00558	212.0765527	-1	[M+NH4]+	PTCIWUZVDIQTOW-QNZBUJBTSA-N	C6H10O7	C(C1([C@H]([C@H]([C@H](O1)C(=O)O)O)O)O)O	C-glycosyl compounds	146.5453786
Deoxyadenosine|C00559	252.1091394	-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	157.6945316
Deoxyadenosine|C00559	234.0985394	-1	[M+H-H2O]+	OLXZPDWKRNYJJZ-RRKCRQDMSA-N	C10H13N5O3	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CN=C3N)CO)O	Purine 2'-deoxyribonucleosides	153.9489846
Deoxyadenosine|C00559	274.0911394	-1	[M+Na]+	OLXZPDWKRNYJJZ-RRKCRQDMSA-N	C10H13N5O3	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CN=C3N)CO)O	Purine 2'-deoxyribonucleosides	162.1743656
Deoxyadenosine|C00559	269.1357394	-1	[M+NH4]+	OLXZPDWKRNYJJZ-RRKCRQDMSA-N	C10H13N5O3	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CN=C3N)CO)O	Purine 2'-deoxyribonucleosides	161.1733375
Mandelonitrile|C00561	134.0600639	-1	[M+H]+	NNICRUQPODTGRU-QMMMGPOBSA-N	C8H7NO	C1=CC=C(C=C1)[C@H](C#N)O	Benzene and substituted derivatives	128.2343173
Mandelonitrile|C00561	116.0494639	-1	[M+H-H2O]+	NNICRUQPODTGRU-QMMMGPOBSA-N	C8H7NO	C1=CC=C(C=C1)[C@H](C#N)O	Benzene and substituted derivatives	123.5380028
Mandelonitrile|C00561	156.0420639	-1	[M+Na]+	NNICRUQPODTGRU-QMMMGPOBSA-N	C8H7NO	C1=CC=C(C=C1)[C@H](C#N)O	Benzene and substituted derivatives	133.8821464
Mandelonitrile|C00561	151.0866639	-1	[M+NH4]+	NNICRUQPODTGRU-QMMMGPOBSA-N	C8H7NO	C1=CC=C(C=C1)[C@H](C#N)O	Benzene and substituted derivatives	132.6171176
Phosphoramidon|C00563	544.2054812	-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	223.5781068
Phosphoramidon|C00563	526.1948812	-1	[M+H-H2O]+	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	222.1432407
Phosphoramidon|C00563	566.1874812	-1	[M+Na]+	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	225.2405893
Phosphoramidon|C00563	561.2320812	-1	[M+NH4]+	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	224.8743374
(3S)-Citryl-CoA|C00566	942.1389472	-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	263.1165
(3S)-Citryl-CoA|C00566	924.1283472	-1	[M+H-H2O]+	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	263.8475031
(3S)-Citryl-CoA|C00566	964.1209472	-1	[M+Na]+	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	262.1680166
(3S)-Citryl-CoA|C00566	959.1655472	-1	[M+NH4]+	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	262.3871834
4-Aminobenzoate|C00568	138.0549785	-1	[M+H]+	ALYNCZNDIQEVRV-UHFFFAOYSA-N	C7H7NO2	C1=CC(=CC=C1C(=O)O)N	Aminobenzoic acids	129.5496862
4-Aminobenzoate|C00568	120.0443785	-1	[M+H-H2O]+	ALYNCZNDIQEVRV-UHFFFAOYSA-N	C7H7NO2	C1=CC(=CC=C1C(=O)O)N	Aminobenzoic acids	124.8966736
4-Aminobenzoate|C00568	160.0369785	-1	[M+Na]+	ALYNCZNDIQEVRV-UHFFFAOYSA-N	C7H7NO2	C1=CC(=CC=C1C(=O)O)N	Aminobenzoic acids	135.144311
4-Aminobenzoate|C00568	155.0815785	-1	[M+NH4]+	ALYNCZNDIQEVRV-UHFFFAOYSA-N	C7H7NO2	C1=CC(=CC=C1C(=O)O)N	Aminobenzoic acids	133.891309
CDP-ethanolamine|C00570	447.0676809	-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	191.4409311
CDP-ethanolamine|C00570	429.0570809	-1	[M+H-H2O]+	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	189.314243
CDP-ethanolamine|C00570	469.0496809	-1	[M+Na]+	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	193.9429992
CDP-ethanolamine|C00570	464.0942809	-1	[M+NH4]+	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	193.3879587
Cyclohexylamine|C00571	100.1120995	-1	[M+H]+	PAFZNILMFXTMIY-UHFFFAOYSA-N	C6H13N	C1CCC(CC1)N	Cyclohexylamines	122.6818108
Cyclohexylamine|C00571	82.10149952	-1	[M+H-H2O]+	PAFZNILMFXTMIY-UHFFFAOYSA-N	C6H13N	C1CCC(CC1)N	Cyclohexylamines	117.7532173
Cyclohexylamine|C00571	122.0940995	-1	[M+Na]+	PAFZNILMFXTMIY-UHFFFAOYSA-N	C6H13N	C1CCC(CC1)N	Cyclohexylamines	128.6168577
Cyclohexylamine|C00571	117.1386995	-1	[M+NH4]+	PAFZNILMFXTMIY-UHFFFAOYSA-N	C6H13N	C1CCC(CC1)N	Cyclohexylamines	127.2867314
3',5'-Cyclic AMP|C00575	330.0598198	-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	173.569797
3',5'-Cyclic AMP|C00575	312.0492198	-1	[M+H-H2O]+	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	170.3372973
3',5'-Cyclic AMP|C00575	352.0418198	-1	[M+Na]+	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	177.420724
3',5'-Cyclic AMP|C00575	347.0864198	-1	[M+NH4]+	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	176.5617163
Betaine aldehyde|C00576	103.0991891	-1	[M+H]+	SXKNCCSPZDCRFD-UHFFFAOYSA-N	C5H12NO	C[N+](C)(C)CC=O	Tetraalkylammonium salts	120.4936076
Betaine aldehyde|C00576	85.0885891	-1	[M+H-H2O]+	SXKNCCSPZDCRFD-UHFFFAOYSA-N	C5H12NO	C[N+](C)(C)CC=O	Tetraalkylammonium salts	116.3930363
Betaine aldehyde|C00576	125.0811891	-1	[M+Na]+	SXKNCCSPZDCRFD-UHFFFAOYSA-N	C5H12NO	C[N+](C)(C)CC=O	Tetraalkylammonium salts	125.4205008
Betaine aldehyde|C00576	120.1257891	-1	[M+NH4]+	SXKNCCSPZDCRFD-UHFFFAOYSA-N	C5H12NO	C[N+](C)(C)CC=O	Tetraalkylammonium salts	124.3173907
D-Glyceraldehyde|C00577	91.0389941	-1	[M+H]+	MNQZXJOMYWMBOU-VKHMYHEASA-N	C3H6O3	C([C@H](C=O)O)O	Monosaccharides	125.4356955
D-Glyceraldehyde|C00577	73.0283941	-1	[M+H-H2O]+	MNQZXJOMYWMBOU-VKHMYHEASA-N	C3H6O3	C([C@H](C=O)O)O	Monosaccharides	121.0548055
D-Glyceraldehyde|C00577	113.0209941	-1	[M+Na]+	MNQZXJOMYWMBOU-VKHMYHEASA-N	C3H6O3	C([C@H](C=O)O)O	Monosaccharides	130.7053469
D-Glyceraldehyde|C00577	108.0655941	-1	[M+NH4]+	MNQZXJOMYWMBOU-VKHMYHEASA-N	C3H6O3	C([C@H](C=O)O)O	Monosaccharides	129.5249152
Dihydrolipoamide|C00579	208.0824563	-1	[M+H]+	VLYUGYAKYZETRF-UHFFFAOYSA-N	C8H17NOS2	C(CCC(=O)N)CC(CCS)S	Fatty amides	145.2974508
Dihydrolipoamide|C00579	190.0718563	-1	[M+H-H2O]+	VLYUGYAKYZETRF-UHFFFAOYSA-N	C8H17NOS2	C(CCC(=O)N)CC(CCS)S	Fatty amides	141.8022131
Dihydrolipoamide|C00579	230.0644563	-1	[M+Na]+	VLYUGYAKYZETRF-UHFFFAOYSA-N	C8H17NOS2	C(CCC(=O)N)CC(CCS)S	Fatty amides	149.4778092
Dihydrolipoamide|C00579	225.1090563	-1	[M+NH4]+	VLYUGYAKYZETRF-UHFFFAOYSA-N	C8H17NOS2	C(CCC(=O)N)CC(CCS)S	Fatty amides	148.5437118
Dimethyl sulfide|C00580	63.02632124	-1	[M+H]+	QMMFVYPAHWMCMS-UHFFFAOYSA-N	C2H6S	CSC	Dialkylthioethers	123.1319142
Dimethyl sulfide|C00580	45.01572124	-1	[M+H-H2O]+	QMMFVYPAHWMCMS-UHFFFAOYSA-N	C2H6S	CSC	Dialkylthioethers	118.8035343
Dimethyl sulfide|C00580	85.00832124	-1	[M+Na]+	QMMFVYPAHWMCMS-UHFFFAOYSA-N	C2H6S	CSC	Dialkylthioethers	128.3436381
Dimethyl sulfide|C00580	80.05292124	-1	[M+NH4]+	QMMFVYPAHWMCMS-UHFFFAOYSA-N	C2H6S	CSC	Dialkylthioethers	127.1756744
Guanidinoacetate|C00581	118.0611265	-1	[M+H]+	BPMFZUMJYQTVII-UHFFFAOYSA-N	C3H7N3O2	C(C(=O)O)N=C(N)N	Alpha amino acids and derivatives	128.3769628
Guanidinoacetate|C00581	100.0505265	-1	[M+H-H2O]+	BPMFZUMJYQTVII-UHFFFAOYSA-N	C3H7N3O2	C(C(=O)O)N=C(N)N	Alpha amino acids and derivatives	124.2028949
Guanidinoacetate|C00581	140.0431265	-1	[M+Na]+	BPMFZUMJYQTVII-UHFFFAOYSA-N	C3H7N3O2	C(C(=O)O)N=C(N)N	Alpha amino acids and derivatives	133.3916549
Guanidinoacetate|C00581	135.0877265	-1	[M+NH4]+	BPMFZUMJYQTVII-UHFFFAOYSA-N	C3H7N3O2	C(C(=O)O)N=C(N)N	Alpha amino acids and derivatives	132.2689357
Phenylacetyl-CoA|C00582	886.1643741	-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	262.0403728
Phenylacetyl-CoA|C00582	868.1537741	-1	[M+H-H2O]+	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	262.4461983
Phenylacetyl-CoA|C00582	908.1463741	-1	[M+Na]+	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	261.4821757
Phenylacetyl-CoA|C00582	903.1909741	-1	[M+NH4]+	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	261.6139996
Propane-1,2-diol|C00583	77.05972956	-1	[M+H]+	DNIAPMSPPWPWGF-UHFFFAOYSA-N	C3H8O2	CC(CO)O	1,2-diols	123.0294614
Propane-1,2-diol|C00583	59.04912956	-1	[M+H-H2O]+	DNIAPMSPPWPWGF-UHFFFAOYSA-N	C3H8O2	CC(CO)O	1,2-diols	118.5526235
Propane-1,2-diol|C00583	99.04172956	-1	[M+Na]+	DNIAPMSPPWPWGF-UHFFFAOYSA-N	C3H8O2	CC(CO)O	1,2-diols	128.4181461
Propane-1,2-diol|C00583	94.08632956	-1	[M+NH4]+	DNIAPMSPPWPWGF-UHFFFAOYSA-N	C3H8O2	CC(CO)O	1,2-diols	127.2106983
Prostaglandin E2|C00584	353.2322744	-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	192.607485
Prostaglandin E2|C00584	335.2216744	-1	[M+H-H2O]+	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	189.9342409
Prostaglandin E2|C00584	375.2142744	-1	[M+Na]+	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	195.7819483
Prostaglandin E2|C00584	370.2588744	-1	[M+NH4]+	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	195.0748361
2-Deoxy-D-glucose|C00586	165.0757736	-1	[M+H]+	PMMURAAUARKVCB-CERMHHMHSA-N	C6H12O5	C1[C@H]([C@@H]([C@H](OC1O)CO)O)O	Hexoses	136.9409809
2-Deoxy-D-glucose|C00586	147.0651736	-1	[M+H-H2O]+	PMMURAAUARKVCB-CERMHHMHSA-N	C6H12O5	C1[C@H]([C@@H]([C@H](OC1O)CO)O)O	Hexoses	132.5067981
2-Deoxy-D-glucose|C00586	187.0577736	-1	[M+Na]+	PMMURAAUARKVCB-CERMHHMHSA-N	C6H12O5	C1[C@H]([C@@H]([C@H](OC1O)CO)O)O	Hexoses	142.266327
2-Deoxy-D-glucose|C00586	182.1023736	-1	[M+NH4]+	PMMURAAUARKVCB-CERMHHMHSA-N	C6H12O5	C1[C@H]([C@@H]([C@H](OC1O)CO)O)O	Hexoses	141.0742328
3-Hydroxybenzoate|C00587	139.0389941	-1	[M+H]+	IJFXRHURBJZNAO-UHFFFAOYSA-N	C7H6O3	C1=CC(=CC(=C1)O)C(=O)O	Hydroxybenzoic acid derivatives	128.7220244
3-Hydroxybenzoate|C00587	121.0283941	-1	[M+H-H2O]+	IJFXRHURBJZNAO-UHFFFAOYSA-N	C7H6O3	C1=CC(=CC(=C1)O)C(=O)O	Hydroxybenzoic acid derivatives	124.0325206
3-Hydroxybenzoate|C00587	161.0209941	-1	[M+Na]+	IJFXRHURBJZNAO-UHFFFAOYSA-N	C7H6O3	C1=CC(=CC(=C1)O)C(=O)O	Hydroxybenzoic acid derivatives	134.3612676
3-Hydroxybenzoate|C00587	156.0655941	-1	[M+NH4]+	IJFXRHURBJZNAO-UHFFFAOYSA-N	C7H6O3	C1=CC(=CC(=C1)O)C(=O)O	Hydroxybenzoic acid derivatives	133.0982001
Choline phosphate|C00588	185.0811697	-1	[M+H]+	YHHSONZFOIEMCP-UHFFFAOYSA-O	C5H15NO4P	C[N+](C)(C)CCOP(=O)(O)O	Phosphocholines	138.8368038
Choline phosphate|C00588	167.0705697	-1	[M+H-H2O]+	YHHSONZFOIEMCP-UHFFFAOYSA-O	C5H15NO4P	C[N+](C)(C)CCOP(=O)(O)O	Phosphocholines	135.2721916
Choline phosphate|C00588	207.0631697	-1	[M+Na]+	YHHSONZFOIEMCP-UHFFFAOYSA-O	C5H15NO4P	C[N+](C)(C)CCOP(=O)(O)O	Phosphocholines	143.1034966
Choline phosphate|C00588	202.1077697	-1	[M+NH4]+	YHHSONZFOIEMCP-UHFFFAOYSA-O	C5H15NO4P	C[N+](C)(C)CCOP(=O)(O)O	Phosphocholines	142.1497804
Coniferyl alcohol|C00590	181.0859443	-1	[M+H]+	JMFRWRFFLBVWSI-NSCUHMNNSA-N	C10H12O3	COC1=C(C=CC(=C1)/C=C/CO)O	Methoxyphenols	139.3576926
Coniferyl alcohol|C00590	163.0753443	-1	[M+H-H2O]+	JMFRWRFFLBVWSI-NSCUHMNNSA-N	C10H12O3	COC1=C(C=CC(=C1)/C=C/CO)O	Methoxyphenols	135.0529492
Coniferyl alcohol|C00590	203.0679443	-1	[M+Na]+	JMFRWRFFLBVWSI-NSCUHMNNSA-N	C10H12O3	COC1=C(C=CC(=C1)/C=C/CO)O	Methoxyphenols	144.524327
Coniferyl alcohol|C00590	198.1125443	-1	[M+NH4]+	JMFRWRFFLBVWSI-NSCUHMNNSA-N	C10H12O3	COC1=C(C=CC(=C1)/C=C/CO)O	Methoxyphenols	143.3680773
Sulfoacetaldehyde|C00593	124.9903296	-1	[M+H]+	JTJIXCMSHWPJJE-UHFFFAOYSA-N	C2H4O4S	C(C=O)S(=O)(=O)O	Organosulfonic acids	129.4366561
Sulfoacetaldehyde|C00593	106.9797296	-1	[M+H-H2O]+	JTJIXCMSHWPJJE-UHFFFAOYSA-N	C2H4O4S	C(C=O)S(=O)(=O)O	Organosulfonic acids	125.2517297
Sulfoacetaldehyde|C00593	146.9723296	-1	[M+Na]+	JTJIXCMSHWPJJE-UHFFFAOYSA-N	C2H4O4S	C(C=O)S(=O)(=O)O	Organosulfonic acids	134.4644014
Sulfoacetaldehyde|C00593	142.0169296	-1	[M+NH4]+	JTJIXCMSHWPJJE-UHFFFAOYSA-N	C2H4O4S	C(C=O)S(=O)(=O)O	Organosulfonic acids	133.3387586
2-Hydroxy-2,4-pentadienoate|C00596	115.0389941	-1	[M+H]+	VHTQQDXPNUTMNB-ONEGZZNKSA-N	C5H6O3	C=C/C=C(\C(=O)O)/O	Hydroxy fatty acids	127.9544376
2-Hydroxy-2,4-pentadienoate|C00596	97.0283941	-1	[M+H-H2O]+	VHTQQDXPNUTMNB-ONEGZZNKSA-N	C5H6O3	C=C/C=C(\C(=O)O)/O	Hydroxy fatty acids	123.5836771
2-Hydroxy-2,4-pentadienoate|C00596	137.0209941	-1	[M+Na]+	VHTQQDXPNUTMNB-ONEGZZNKSA-N	C5H6O3	C=C/C=C(\C(=O)O)/O	Hydroxy fatty acids	133.2092337
2-Hydroxy-2,4-pentadienoate|C00596	132.0655941	-1	[M+NH4]+	VHTQQDXPNUTMNB-ONEGZZNKSA-N	C5H6O3	C=C/C=C(\C(=O)O)/O	Hydroxy fatty acids	132.0323879
Cholest-4-en-3-one|C00599	385.3465164	-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	202.8730678
Cholest-4-en-3-one|C00599	367.3359164	-1	[M+H-H2O]+	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	200.6551326
Cholest-4-en-3-one|C00599	407.3285164	-1	[M+Na]+	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	205.500512
Cholest-4-en-3-one|C00599	402.3731164	-1	[M+NH4]+	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	204.9158695
Phenylacetaldehyde|C00601	121.0648149	-1	[M+H]+	DTUQWGWMVIHBKE-UHFFFAOYSA-N	C8H8O	C1=CC=C(C=C1)CC=O	Phenylacetaldehydes	124.5728152
Phenylacetaldehyde|C00601	103.0542149	-1	[M+H-H2O]+	DTUQWGWMVIHBKE-UHFFFAOYSA-N	C8H8O	C1=CC=C(C=C1)CC=O	Phenylacetaldehydes	119.7385089
Phenylacetaldehyde|C00601	143.0468149	-1	[M+Na]+	DTUQWGWMVIHBKE-UHFFFAOYSA-N	C8H8O	C1=CC=C(C=C1)CC=O	Phenylacetaldehydes	130.3903142
Phenylacetaldehyde|C00601	138.0914149	-1	[M+NH4]+	DTUQWGWMVIHBKE-UHFFFAOYSA-N	C8H8O	C1=CC=C(C=C1)CC=O	Phenylacetaldehydes	129.0869204
(S)-Ureidoglycolate|C00603	135.0400567	-1	[M+H]+	NWZYYCVIOKVTII-SFOWXEAESA-N	C3H6N2O4	[C@H](C(=O)O)(NC(=O)N)O	N-carbamoyl-alpha amino acids	132.0191679
(S)-Ureidoglycolate|C00603	117.0294567	-1	[M+H-H2O]+	NWZYYCVIOKVTII-SFOWXEAESA-N	C3H6N2O4	[C@H](C(=O)O)(NC(=O)N)O	N-carbamoyl-alpha amino acids	127.9433835
(S)-Ureidoglycolate|C00603	157.0220567	-1	[M+Na]+	NWZYYCVIOKVTII-SFOWXEAESA-N	C3H6N2O4	[C@H](C(=O)O)(NC(=O)N)O	N-carbamoyl-alpha amino acids	136.9122962
(S)-Ureidoglycolate|C00603	152.0666567	-1	[M+NH4]+	NWZYYCVIOKVTII-SFOWXEAESA-N	C3H6N2O4	[C@H](C(=O)O)(NC(=O)N)O	N-carbamoyl-alpha amino acids	135.8171324
1,10-Phenanthroline|C00604	181.0760483	-1	[M+H]+	DGEZNRSVGBDHLK-UHFFFAOYSA-N	C12H8N2	C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1	Phenanthrolines	138.2604755
1,10-Phenanthroline|C00604	163.0654483	-1	[M+H-H2O]+	DGEZNRSVGBDHLK-UHFFFAOYSA-N	C12H8N2	C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1	Phenanthrolines	133.5652279
1,10-Phenanthroline|C00604	203.0580483	-1	[M+Na]+	DGEZNRSVGBDHLK-UHFFFAOYSA-N	C12H8N2	C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1	Phenanthrolines	143.9045276
1,10-Phenanthroline|C00604	198.1026483	-1	[M+NH4]+	DGEZNRSVGBDHLK-UHFFFAOYSA-N	C12H8N2	C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1	Phenanthrolines	142.640584
3-Sulfino-L-alanine|C00606	154.0168788	-1	[M+H]+	ADVPTQAUNPRNPO-REOHCLBHSA-N	C3H7NO4S	C([C@@H](C(=O)O)N)S(=O)O	L-alpha-amino acids	133.9842946
3-Sulfino-L-alanine|C00606	136.0062788	-1	[M+H-H2O]+	ADVPTQAUNPRNPO-REOHCLBHSA-N	C3H7NO4S	C([C@@H](C(=O)O)N)S(=O)O	L-alpha-amino acids	130.0281114
3-Sulfino-L-alanine|C00606	175.9988788	-1	[M+Na]+	ADVPTQAUNPRNPO-REOHCLBHSA-N	C3H7NO4S	C([C@@H](C(=O)O)N)S(=O)O	L-alpha-amino acids	138.7300265
3-Sulfino-L-alanine|C00606	171.0434788	-1	[M+NH4]+	ADVPTQAUNPRNPO-REOHCLBHSA-N	C3H7NO4S	C([C@@H](C(=O)O)N)S(=O)O	L-alpha-amino acids	137.668223
N-Acetyllactosamine|C00611	384.1500608	-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	186.627376
N-Acetyllactosamine|C00611	366.1394608	-1	[M+H-H2O]+	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	184.0473126
N-Acetyllactosamine|C00611	406.1320608	-1	[M+Na]+	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	189.6824726
N-Acetyllactosamine|C00611	401.1766608	-1	[M+NH4]+	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	189.0028068
N1-Acetylspermidine|C00612	188.1757625	-1	[M+H]+	MQTAVJHICJWXBR-UHFFFAOYSA-N	C9H21N3O	CC(=O)NCCCNCCCCN	Carboximidic acids	142.9083686
N1-Acetylspermidine|C00612	170.1651625	-1	[M+H-H2O]+	MQTAVJHICJWXBR-UHFFFAOYSA-N	C9H21N3O	CC(=O)NCCCNCCCCN	Carboximidic acids	139.3800975
N1-Acetylspermidine|C00612	210.1577625	-1	[M+Na]+	MQTAVJHICJWXBR-UHFFFAOYSA-N	C9H21N3O	CC(=O)NCCCNCCCCN	Carboximidic acids	147.1301873
N1-Acetylspermidine|C00612	205.2023625	-1	[M+NH4]+	MQTAVJHICJWXBR-UHFFFAOYSA-N	C9H21N3O	CC(=O)NCCCNCCCCN	Carboximidic acids	146.1866358
Quercetin 3-sulfate|C00616	383.0067676	-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	183.4921572
Quercetin 3-sulfate|C00616	364.9961676	-1	[M+H-H2O]+	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	180.3578038
Quercetin 3-sulfate|C00616	404.9887676	-1	[M+Na]+	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	187.2220464
Quercetin 3-sulfate|C00616	400.0333676	-1	[M+NH4]+	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	186.390438
3-Dehydro-L-gulonate|C00618	195.0499527	-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	142.3414607
3-Dehydro-L-gulonate|C00618	177.0393527	-1	[M+H-H2O]+	WTAHRPBPWHCMHW-LWKDLAHASA-N	C6H10O7	C([C@@H]([C@H](C(=O)[C@@H](C(=O)O)O)O)O)O	Sugar acids and derivatives	138.5895212
3-Dehydro-L-gulonate|C00618	217.0319527	-1	[M+Na]+	WTAHRPBPWHCMHW-LWKDLAHASA-N	C6H10O7	C([C@@H]([C@H](C(=O)[C@@H](C(=O)O)O)O)O)O	Sugar acids and derivatives	146.8349068
3-Dehydro-L-gulonate|C00618	212.0765527	-1	[M+NH4]+	WTAHRPBPWHCMHW-LWKDLAHASA-N	C6H10O7	C([C@@H]([C@H](C(=O)[C@@H](C(=O)O)O)O)O)O	Sugar acids and derivatives	145.8302572
3-Oxo-Delta4-steroid|C00619	273.2213157	-1	[M+H]+	MSEZLHAVPJYYIQ-UHFFFAOYSA-N	C19H28O	CC12CCCC1C3CCC4=CC(=O)CCC4(C3CC2)C	Androgens and derivatives	170.5725227
3-Oxo-Delta4-steroid|C00619	255.2107157	-1	[M+H-H2O]+	MSEZLHAVPJYYIQ-UHFFFAOYSA-N	C19H28O	CC12CCCC1C3CCC4=CC(=O)CCC4(C3CC2)C	Androgens and derivatives	167.2816847
3-Oxo-Delta4-steroid|C00619	295.2033157	-1	[M+Na]+	MSEZLHAVPJYYIQ-UHFFFAOYSA-N	C19H28O	CC12CCCC1C3CCC4=CC(=O)CCC4(C3CC2)C	Androgens and derivatives	174.5008997
3-Oxo-Delta4-steroid|C00619	290.2479157	-1	[M+NH4]+	MSEZLHAVPJYYIQ-UHFFFAOYSA-N	C19H28O	CC12CCCC1C3CCC4=CC(=O)CCC4(C3CC2)C	Androgens and derivatives	173.6238375
alpha-D-Ribose 1-phosphate|C00620	231.026454	-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	150.1747219
alpha-D-Ribose 1-phosphate|C00620	213.015854	-1	[M+H-H2O]+	YXJDFQJKERBOBM-TXICZTDVSA-N	C5H11O8P	C([C@@H]1[C@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O	Pentoses	146.3632864
alpha-D-Ribose 1-phosphate|C00620	253.008454	-1	[M+Na]+	YXJDFQJKERBOBM-TXICZTDVSA-N	C5H11O8P	C([C@@H]1[C@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O	Pentoses	154.7362655
alpha-D-Ribose 1-phosphate|C00620	248.053054	-1	[M+NH4]+	YXJDFQJKERBOBM-TXICZTDVSA-N	C5H11O8P	C([C@@H]1[C@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O	Pentoses	153.7166967
N-Acetyl-L-glutamate|C00624	190.0710225	-1	[M+H]+	RFMMMVDNIPUKGG-YFKPBYRVSA-N	C7H11NO5	CC(=O)N[C@@H](CCC(=O)O)C(=O)O	Glutamic acid and derivatives	142.1593513
N-Acetyl-L-glutamate|C00624	172.0604225	-1	[M+H-H2O]+	RFMMMVDNIPUKGG-YFKPBYRVSA-N	C7H11NO5	CC(=O)N[C@@H](CCC(=O)O)C(=O)O	Glutamic acid and derivatives	138.4449065
N-Acetyl-L-glutamate|C00624	212.0530225	-1	[M+Na]+	RFMMMVDNIPUKGG-YFKPBYRVSA-N	C7H11NO5	CC(=O)N[C@@H](CCC(=O)O)C(=O)O	Glutamic acid and derivatives	146.6075252
N-Acetyl-L-glutamate|C00624	207.0976225	-1	[M+NH4]+	RFMMMVDNIPUKGG-YFKPBYRVSA-N	C7H11NO5	CC(=O)N[C@@H](CCC(=O)O)C(=O)O	Glutamic acid and derivatives	145.6130338
Pyridoxine phosphate|C00627	250.0475238	-1	[M+H]+	WHOMFKWHIQZTHY-UHFFFAOYSA-N	C8H12NO6P	CC1=NC=C(C(=C1O)CO)COP(=O)(O)O	Pyridoxine-5'-phosphates	153.5885021
Pyridoxine phosphate|C00627	232.0369238	-1	[M+H-H2O]+	WHOMFKWHIQZTHY-UHFFFAOYSA-N	C8H12NO6P	CC1=NC=C(C(=C1O)CO)COP(=O)(O)O	Pyridoxine-5'-phosphates	149.8560551
Pyridoxine phosphate|C00627	272.0295238	-1	[M+Na]+	WHOMFKWHIQZTHY-UHFFFAOYSA-N	C8H12NO6P	CC1=NC=C(C(=C1O)CO)COP(=O)(O)O	Pyridoxine-5'-phosphates	158.052951
Pyridoxine phosphate|C00627	267.0741238	-1	[M+NH4]+	WHOMFKWHIQZTHY-UHFFFAOYSA-N	C8H12NO6P	CC1=NC=C(C(=C1O)CO)COP(=O)(O)O	Pyridoxine-5'-phosphates	157.0553331
2,5-Dihydroxybenzoate|C00628	155.0339087	-1	[M+H]+	WXTMDXOMEHJXQO-UHFFFAOYSA-N	C7H6O4	C1=CC(=C(C=C1O)C(=O)O)O	Hydroxybenzoic acid derivatives	132.5860795
2,5-Dihydroxybenzoate|C00628	137.0233087	-1	[M+H-H2O]+	WXTMDXOMEHJXQO-UHFFFAOYSA-N	C7H6O4	C1=CC(=C(C=C1O)C(=O)O)O	Hydroxybenzoic acid derivatives	128.0475565
2,5-Dihydroxybenzoate|C00628	177.0159087	-1	[M+Na]+	WXTMDXOMEHJXQO-UHFFFAOYSA-N	C7H6O4	C1=CC(=C(C=C1O)C(=O)O)O	Hydroxybenzoic acid derivatives	138.0397522
2,5-Dihydroxybenzoate|C00628	172.0605087	-1	[M+NH4]+	WXTMDXOMEHJXQO-UHFFFAOYSA-N	C7H6O4	C1=CC(=C(C=C1O)C(=O)O)O	Hydroxybenzoic acid derivatives	136.8186383
2-Methylpropanoyl-CoA|C00630	838.1643741	-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	256.5412985
2-Methylpropanoyl-CoA|C00630	820.1537741	-1	[M+H-H2O]+	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	256.8826613
2-Methylpropanoyl-CoA|C00630	860.1463741	-1	[M+Na]+	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	256.0597591
2-Methylpropanoyl-CoA|C00630	855.1909741	-1	[M+NH4]+	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	256.1744982
2-Phospho-D-glycerate|C00631	187.0002393	-1	[M+H]+	GXIURPTVHJPJLF-UWTATZPHSA-N	C3H7O7P	C([C@H](C(=O)O)OP(=O)(O)O)O	Sugar acids and derivatives	141.1382232
2-Phospho-D-glycerate|C00631	168.9896393	-1	[M+H-H2O]+	GXIURPTVHJPJLF-UWTATZPHSA-N	C3H7O7P	C([C@H](C(=O)O)OP(=O)(O)O)O	Sugar acids and derivatives	137.3365308
2-Phospho-D-glycerate|C00631	208.9822393	-1	[M+Na]+	GXIURPTVHJPJLF-UWTATZPHSA-N	C3H7O7P	C([C@H](C(=O)O)OP(=O)(O)O)O	Sugar acids and derivatives	145.6930542
2-Phospho-D-glycerate|C00631	204.0268393	-1	[M+NH4]+	GXIURPTVHJPJLF-UWTATZPHSA-N	C3H7O7P	C([C@H](C(=O)O)OP(=O)(O)O)O	Sugar acids and derivatives	144.674505
3-Hydroxyanthranilate|C00632	154.0498931	-1	[M+H]+	WJXSWCUQABXPFS-UHFFFAOYSA-N	C7H7NO3	C1=CC(=C(C(=C1)O)N)C(=O)O	Hydroxybenzoic acid derivatives	133.2413227
3-Hydroxyanthranilate|C00632	136.0392931	-1	[M+H-H2O]+	WJXSWCUQABXPFS-UHFFFAOYSA-N	C7H7NO3	C1=CC(=C(C(=C1)O)N)C(=O)O	Hydroxybenzoic acid derivatives	128.7190546
3-Hydroxyanthranilate|C00632	176.0318931	-1	[M+Na]+	WJXSWCUQABXPFS-UHFFFAOYSA-N	C7H7NO3	C1=CC(=C(C(=C1)O)N)C(=O)O	Hydroxybenzoic acid derivatives	138.6751395
3-Hydroxyanthranilate|C00632	171.0764931	-1	[M+NH4]+	WJXSWCUQABXPFS-UHFFFAOYSA-N	C7H7NO3	C1=CC(=C(C(=C1)O)N)C(=O)O	Hydroxybenzoic acid derivatives	137.458503
4-Hydroxybenzaldehyde|C00633	123.0440795	-1	[M+H]+	RGHHSNMVTDWUBI-UHFFFAOYSA-N	C7H6O2	C1=CC(=CC=C1C=O)O	Hydroxybenzaldehydes	125.3690892
4-Hydroxybenzaldehyde|C00633	105.0334795	-1	[M+H-H2O]+	RGHHSNMVTDWUBI-UHFFFAOYSA-N	C7H6O2	C1=CC(=CC=C1C=O)O	Hydroxybenzaldehydes	120.544858
4-Hydroxybenzaldehyde|C00633	145.0260795	-1	[M+Na]+	RGHHSNMVTDWUBI-UHFFFAOYSA-N	C7H6O2	C1=CC(=CC=C1C=O)O	Hydroxybenzaldehydes	131.1741114
4-Hydroxybenzaldehyde|C00633	140.0706795	-1	[M+NH4]+	RGHHSNMVTDWUBI-UHFFFAOYSA-N	C7H6O2	C1=CC(=CC=C1C=O)O	Hydroxybenzaldehydes	129.8735473
Indole-3-acetaldehyde|C00637	160.075714	-1	[M+H]+	WHOOUMGHGSPMGR-UHFFFAOYSA-N	C10H9NO	C1=CC=C2C(=C1)C(=CN2)CC=O	3-alkylindoles	133.9558709
Indole-3-acetaldehyde|C00637	142.065114	-1	[M+H-H2O]+	WHOOUMGHGSPMGR-UHFFFAOYSA-N	C10H9NO	C1=CC=C2C(=C1)C(=CN2)CC=O	3-alkylindoles	129.3796651
Indole-3-acetaldehyde|C00637	182.057714	-1	[M+Na]+	WHOOUMGHGSPMGR-UHFFFAOYSA-N	C10H9NO	C1=CC=C2C(=C1)C(=CN2)CC=O	3-alkylindoles	139.4550423
Indole-3-acetaldehyde|C00637	177.102314	-1	[M+NH4]+	WHOOUMGHGSPMGR-UHFFFAOYSA-N	C10H9NO	C1=CC=C2C(=C1)C(=CN2)CC=O	3-alkylindoles	138.2237191
Prostaglandin F2alpha|C00639	355.2479245	-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	194.2516447
Prostaglandin F2alpha|C00639	337.2373245	-1	[M+H-H2O]+	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	191.6130752
Prostaglandin F2alpha|C00639	377.2299245	-1	[M+Na]+	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	197.3838343
Prostaglandin F2alpha|C00639	372.2745245	-1	[M+NH4]+	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	196.6862466
4-Hydroxyphenylacetate|C00642	153.0546442	-1	[M+H]+	XQXPVVBIMDBYFF-UHFFFAOYSA-N	C8H8O3	C1=CC(=CC=C1CC(=O)O)O	1-hydroxy-2-unsubstituted benzenoids	132.119173
4-Hydroxyphenylacetate|C00642	135.0440442	-1	[M+H-H2O]+	XQXPVVBIMDBYFF-UHFFFAOYSA-N	C8H8O3	C1=CC(=CC=C1CC(=O)O)O	1-hydroxy-2-unsubstituted benzenoids	127.609444
4-Hydroxyphenylacetate|C00642	175.0366442	-1	[M+Na]+	XQXPVVBIMDBYFF-UHFFFAOYSA-N	C8H8O3	C1=CC(=CC=C1CC(=O)O)O	1-hydroxy-2-unsubstituted benzenoids	137.5377934
4-Hydroxyphenylacetate|C00642	170.0812442	-1	[M+NH4]+	XQXPVVBIMDBYFF-UHFFFAOYSA-N	C8H8O3	C1=CC(=CC=C1CC(=O)O)O	1-hydroxy-2-unsubstituted benzenoids	136.3245721
5-Hydroxy-L-tryptophan|C00643	221.0920923	-1	[M+H]+	LDCYZAJDBXYCGN-VIFPVBQESA-N	C11H12N2O3	C1=CC2=C(C=C1O)C(=CN2)C[C@@H](C(=O)O)N	Serotonins	149.801838
5-Hydroxy-L-tryptophan|C00643	203.0814923	-1	[M+H-H2O]+	LDCYZAJDBXYCGN-VIFPVBQESA-N	C11H12N2O3	C1=CC2=C(C=C1O)C(=CN2)C[C@@H](C(=O)O)N	Serotonins	145.8151143
5-Hydroxy-L-tryptophan|C00643	243.0740923	-1	[M+Na]+	LDCYZAJDBXYCGN-VIFPVBQESA-N	C11H12N2O3	C1=CC2=C(C=C1O)C(=CN2)C[C@@H](C(=O)O)N	Serotonins	154.5777027
5-Hydroxy-L-tryptophan|C00643	238.1186923	-1	[M+NH4]+	LDCYZAJDBXYCGN-VIFPVBQESA-N	C11H12N2O3	C1=CC2=C(C=C1O)C(=CN2)C[C@@H](C(=O)O)N	Serotonins	153.5097868
D-Mannitol 1-phosphate|C00644	263.0526688	-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	156.2307083
D-Mannitol 1-phosphate|C00644	245.0420688	-1	[M+H-H2O]+	GACTWZZMVMUKNG-KVTDHHQDSA-N	C6H15O9P	C([C@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O)O	Monosaccharide phosphates	152.9660385
D-Mannitol 1-phosphate|C00644	285.0346688	-1	[M+Na]+	GACTWZZMVMUKNG-KVTDHHQDSA-N	C6H15O9P	C([C@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O)O	Monosaccharide phosphates	160.1261721
D-Mannitol 1-phosphate|C00644	280.0792688	-1	[M+NH4]+	GACTWZZMVMUKNG-KVTDHHQDSA-N	C6H15O9P	C([C@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O)O	Monosaccharide phosphates	159.2566245
Pyridoxamine phosphate|C00647	249.0635083	-1	[M+H]+	ZMJGSOSNSPKHNH-UHFFFAOYSA-N	C8H13N2O5P	CC1=NC=C(C(=C1O)CN)COP(=O)(O)O	Pyridoxamine 5'-phosphates	153.8632817
Pyridoxamine phosphate|C00647	231.0529083	-1	[M+H-H2O]+	ZMJGSOSNSPKHNH-UHFFFAOYSA-N	C8H13N2O5P	CC1=NC=C(C(=C1O)CN)COP(=O)(O)O	Pyridoxamine 5'-phosphates	150.1391819
Pyridoxamine phosphate|C00647	271.0455083	-1	[M+Na]+	ZMJGSOSNSPKHNH-UHFFFAOYSA-N	C8H13N2O5P	CC1=NC=C(C(=C1O)CN)COP(=O)(O)O	Pyridoxamine 5'-phosphates	158.3175996
Pyridoxamine phosphate|C00647	266.0901083	-1	[M+NH4]+	ZMJGSOSNSPKHNH-UHFFFAOYSA-N	C8H13N2O5P	CC1=NC=C(C(=C1O)CN)COP(=O)(O)O	Pyridoxamine 5'-phosphates	157.32226
4-Hydroxymandelonitrile|C00650	150.0549785	-1	[M+H]+	HOOOPXDSCKBLFG-UHFFFAOYSA-N	C8H7NO2	C1=CC(=CC=C1C(C#N)O)O	1-hydroxy-2-unsubstituted benzenoids	132.1989754
4-Hydroxymandelonitrile|C00650	132.0443785	-1	[M+H-H2O]+	HOOOPXDSCKBLFG-UHFFFAOYSA-N	C8H7NO2	C1=CC(=CC=C1C(C#N)O)O	1-hydroxy-2-unsubstituted benzenoids	127.6722909
4-Hydroxymandelonitrile|C00650	172.0369785	-1	[M+Na]+	HOOOPXDSCKBLFG-UHFFFAOYSA-N	C8H7NO2	C1=CC(=CC=C1C(C#N)O)O	1-hydroxy-2-unsubstituted benzenoids	137.6384291
4-Hydroxymandelonitrile|C00650	167.0815785	-1	[M+NH4]+	HOOOPXDSCKBLFG-UHFFFAOYSA-N	C8H7NO2	C1=CC(=CC=C1C(C#N)O)O	1-hydroxy-2-unsubstituted benzenoids	136.4204985
4-Methylene-L-glutamate|C00651	160.0604578	-1	[M+H]+	RCCMXKJGURLWPB-BYPYZUCNSA-N	C6H9NO4	C=C(C[C@@H](C(=O)O)N)C(=O)O	L-alpha-amino acids	136.9954037
4-Methylene-L-glutamate|C00651	142.0498578	-1	[M+H-H2O]+	RCCMXKJGURLWPB-BYPYZUCNSA-N	C6H9NO4	C=C(C[C@@H](C(=O)O)N)C(=O)O	L-alpha-amino acids	133.0491394
4-Methylene-L-glutamate|C00651	182.0424578	-1	[M+Na]+	RCCMXKJGURLWPB-BYPYZUCNSA-N	C6H9NO4	C=C(C[C@@H](C(=O)O)N)C(=O)O	L-alpha-amino acids	141.7282204
4-Methylene-L-glutamate|C00651	177.0870578	-1	[M+NH4]+	RCCMXKJGURLWPB-BYPYZUCNSA-N	C6H9NO4	C=C(C[C@@H](C(=O)O)N)C(=O)O	L-alpha-amino acids	140.6694051
D-Arabinono-1,4-lactone|C00652	149.0444734	-1	[M+H]+	CUOKHACJLGPRHD-JJYYJPOSSA-N	C5H8O5	C([C@@H]1[C@H]([C@@H](C(=O)O1)O)O)O	Pentoses	133.2832281
D-Arabinono-1,4-lactone|C00652	131.0338734	-1	[M+H-H2O]+	CUOKHACJLGPRHD-JJYYJPOSSA-N	C5H8O5	C([C@@H]1[C@H]([C@@H](C(=O)O1)O)O)O	Pentoses	128.7785644
D-Arabinono-1,4-lactone|C00652	171.0264734	-1	[M+Na]+	CUOKHACJLGPRHD-JJYYJPOSSA-N	C5H8O5	C([C@@H]1[C@H]([C@@H](C(=O)O1)O)O)O	Pentoses	138.695917
D-Arabinono-1,4-lactone|C00652	166.0710734	-1	[M+NH4]+	CUOKHACJLGPRHD-JJYYJPOSSA-N	C5H8O5	C([C@@H]1[C@H]([C@@H](C(=O)O1)O)O)O	Pentoses	137.4840091
Xanthosine 5'-phosphate|C00655	365.0493147	-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	176.7480628
Xanthosine 5'-phosphate|C00655	347.0387147	-1	[M+H-H2O]+	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	173.8470277
Xanthosine 5'-phosphate|C00655	387.0313147	-1	[M+Na]+	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	180.1940227
Xanthosine 5'-phosphate|C00655	382.0759147	-1	[M+NH4]+	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	179.4263372
2-Aceto-2-hydroxybutanoate|C00659	147.0652089	-1	[M+H]+	VUQLHQFKACOHNZ-UHFFFAOYSA-N	C6H10O4	CCC(C(=O)C)(C(=O)O)O	Short-chain keto acids and derivatives	133.499374
2-Aceto-2-hydroxybutanoate|C00659	129.0546089	-1	[M+H-H2O]+	VUQLHQFKACOHNZ-UHFFFAOYSA-N	C6H10O4	CCC(C(=O)C)(C(=O)O)O	Short-chain keto acids and derivatives	129.410007
2-Aceto-2-hydroxybutanoate|C00659	169.0472089	-1	[M+Na]+	VUQLHQFKACOHNZ-UHFFFAOYSA-N	C6H10O4	CCC(C(=O)C)(C(=O)O)O	Short-chain keto acids and derivatives	138.4079882
2-Aceto-2-hydroxybutanoate|C00659	164.0918089	-1	[M+NH4]+	VUQLHQFKACOHNZ-UHFFFAOYSA-N	C6H10O4	CCC(C(=O)C)(C(=O)O)O	Short-chain keto acids and derivatives	137.3094372
5-Formiminotetrahydrofolate|C00664	473.1891807	-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	204.0540979
5-Formiminotetrahydrofolate|C00664	455.1785807	-1	[M+H-H2O]+	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	202.305445
5-Formiminotetrahydrofolate|C00664	495.1711807	-1	[M+Na]+	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	206.0974076
5-Formiminotetrahydrofolate|C00664	490.2157807	-1	[M+NH4]+	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	205.6455231
beta-D-Fructose 2,6-bisphosphate|C00665	341.0033493	-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	170.0216712
beta-D-Fructose 2,6-bisphosphate|C00665	322.9927493	-1	[M+H-H2O]+	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	167.0382258
beta-D-Fructose 2,6-bisphosphate|C00665	362.9853493	-1	[M+Na]+	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	173.5693477
beta-D-Fructose 2,6-bisphosphate|C00665	358.0299493	-1	[M+NH4]+	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	172.778627
LL-2,6-Diaminoheptanedioate|C00666	191.102657	-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	141.9330586
LL-2,6-Diaminoheptanedioate|C00666	173.092057	-1	[M+H-H2O]+	GMKMEZVLHJARHF-WHFBIAKZSA-N	C7H14N2O4	C(C[C@@H](C(=O)O)N)C[C@@H](C(=O)O)N	Alpha amino acids	138.2134256
LL-2,6-Diaminoheptanedioate|C00666	213.084657	-1	[M+Na]+	GMKMEZVLHJARHF-WHFBIAKZSA-N	C7H14N2O4	C(C[C@@H](C(=O)O)N)C[C@@H](C(=O)O)N	Alpha amino acids	146.3875828
LL-2,6-Diaminoheptanedioate|C00666	208.129257	-1	[M+NH4]+	GMKMEZVLHJARHF-WHFBIAKZSA-N	C7H14N2O4	C(C[C@@H](C(=O)O)N)C[C@@H](C(=O)O)N	Alpha amino acids	145.3916581
gamma-L-Glutamyl-L-cysteine|C00669	251.0696427	-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	153.4905609
gamma-L-Glutamyl-L-cysteine|C00669	233.0590427	-1	[M+H-H2O]+	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	150.2870745
gamma-L-Glutamyl-L-cysteine|C00669	273.0516427	-1	[M+Na]+	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	157.3123095
gamma-L-Glutamyl-L-cysteine|C00669	268.0962427	-1	[M+NH4]+	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	156.4592871
sn-Glycero-3-phosphocholine|C00670	259.1179492	-1	[M+H]+	SUHOQUVVVLNYQR-MRVPVSSYSA-O	C8H21NO6P	C[N+](C)(C)CCOP(=O)(O)OC[C@@H](CO)O	Glycerophosphocholines	156.360887
sn-Glycero-3-phosphocholine|C00670	241.1073492	-1	[M+H-H2O]+	SUHOQUVVVLNYQR-MRVPVSSYSA-O	C8H21NO6P	C[N+](C)(C)CCOP(=O)(O)OC[C@@H](CO)O	Glycerophosphocholines	153.3814757
sn-Glycero-3-phosphocholine|C00670	281.0999492	-1	[M+Na]+	SUHOQUVVVLNYQR-MRVPVSSYSA-O	C8H21NO6P	C[N+](C)(C)CCOP(=O)(O)OC[C@@H](CO)O	Glycerophosphocholines	159.9101315
sn-Glycero-3-phosphocholine|C00670	276.1445492	-1	[M+NH4]+	SUHOQUVVVLNYQR-MRVPVSSYSA-O	C8H21NO6P	C[N+](C)(C)CCOP(=O)(O)OC[C@@H](CO)O	Glycerophosphocholines	159.1184403
(S)-3-Methyl-2-oxopentanoic acid|C00671	131.0702943	-1	[M+H]+	JVQYSWDUAOAHFM-BYPYZUCNSA-N	C6H10O3	CC[C@H](C)C(=O)C(=O)O	Short-chain keto acids and derivatives	130.8777484
(S)-3-Methyl-2-oxopentanoic acid|C00671	113.0596943	-1	[M+H-H2O]+	JVQYSWDUAOAHFM-BYPYZUCNSA-N	C6H10O3	CC[C@H](C)C(=O)C(=O)O	Short-chain keto acids and derivatives	126.7053977
(S)-3-Methyl-2-oxopentanoic acid|C00671	153.0522943	-1	[M+Na]+	JVQYSWDUAOAHFM-BYPYZUCNSA-N	C6H10O3	CC[C@H](C)C(=O)C(=O)O	Short-chain keto acids and derivatives	135.8888888
(S)-3-Methyl-2-oxopentanoic acid|C00671	148.0968943	-1	[M+NH4]+	JVQYSWDUAOAHFM-BYPYZUCNSA-N	C6H10O3	CC[C@H](C)C(=O)C(=O)O	Short-chain keto acids and derivatives	134.7671087
2-Deoxy-D-ribose 1-phosphate|C00672	215.0315394	-1	[M+H]+	KBDKAJNTYKVSEK-VPENINKCSA-N	C5H11O7P	C1[C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO)O	Pentoses	146.5888832
2-Deoxy-D-ribose 1-phosphate|C00672	197.0209394	-1	[M+H-H2O]+	KBDKAJNTYKVSEK-VPENINKCSA-N	C5H11O7P	C1[C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO)O	Pentoses	142.6533284
2-Deoxy-D-ribose 1-phosphate|C00672	237.0135394	-1	[M+Na]+	KBDKAJNTYKVSEK-VPENINKCSA-N	C5H11O7P	C1[C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO)O	Pentoses	151.3027803
2-Deoxy-D-ribose 1-phosphate|C00672	232.0581394	-1	[M+NH4]+	KBDKAJNTYKVSEK-VPENINKCSA-N	C5H11O7P	C1[C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO)O	Pentoses	150.248787
2-Deoxy-D-ribose 5-phosphate|C00673	215.0315394	-1	[M+H]+	KKZFLSZAWCYPOC-PYHARJCCSA-N	C5H11O7P	C1[C@@H]([C@H](OC1O)COP(=O)(O)O)O	Pentose phosphates	146.4481425
2-Deoxy-D-ribose 5-phosphate|C00673	197.0209394	-1	[M+H-H2O]+	KKZFLSZAWCYPOC-PYHARJCCSA-N	C5H11O7P	C1[C@@H]([C@H](OC1O)COP(=O)(O)O)O	Pentose phosphates	142.5135551
2-Deoxy-D-ribose 5-phosphate|C00673	237.0135394	-1	[M+Na]+	KKZFLSZAWCYPOC-PYHARJCCSA-N	C5H11O7P	C1[C@@H]([C@H](OC1O)COP(=O)(O)O)O	Pentose phosphates	151.1608847
2-Deoxy-D-ribose 5-phosphate|C00673	232.0581394	-1	[M+NH4]+	KKZFLSZAWCYPOC-PYHARJCCSA-N	C5H11O7P	C1[C@@H]([C@H](OC1O)COP(=O)(O)O)O	Pentose phosphates	150.1071493
5alpha-Androstane-3,17-dione|C00674	289.2162304	-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	173.9819311
5alpha-Androstane-3,17-dione|C00674	271.2056304	-1	[M+H-H2O]+	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	170.8489005
5alpha-Androstane-3,17-dione|C00674	311.1982304	-1	[M+Na]+	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	177.716983
5alpha-Androstane-3,17-dione|C00674	306.2428304	-1	[M+NH4]+	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	176.883567
5-Dehydro-4-deoxy-D-glucarate|C00679	193.0343027	-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	141.9589703
5-Dehydro-4-deoxy-D-glucarate|C00679	175.0237027	-1	[M+H-H2O]+	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	138.192761
5-Dehydro-4-deoxy-D-glucarate|C00679	215.0163027	-1	[M+Na]+	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	146.4700026
5-Dehydro-4-deoxy-D-glucarate|C00679	210.0609027	-1	[M+NH4]+	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	145.4613727
2-Hydroxymuconate semialdehyde|C00682	143.0339087	-1	[M+H]+	MTOBWJUHQXQURZ-ZPUQHVIOSA-N	C6H6O4	C(=C/C(=O)C(=O)O)\C=C\O	Medium-chain keto acids and derivatives	132.0062711
2-Hydroxymuconate semialdehyde|C00682	125.0233087	-1	[M+H-H2O]+	MTOBWJUHQXQURZ-ZPUQHVIOSA-N	C6H6O4	C(=C/C(=O)C(=O)O)\C=C\O	Medium-chain keto acids and derivatives	127.861432
2-Hydroxymuconate semialdehyde|C00682	165.0159087	-1	[M+Na]+	MTOBWJUHQXQURZ-ZPUQHVIOSA-N	C6H6O4	C(=C/C(=O)C(=O)O)\C=C\O	Medium-chain keto acids and derivatives	136.9829548
2-Hydroxymuconate semialdehyde|C00682	160.0605087	-1	[M+NH4]+	MTOBWJUHQXQURZ-ZPUQHVIOSA-N	C6H6O4	C(=C/C(=O)C(=O)O)\C=C\O	Medium-chain keto acids and derivatives	135.8690253
(S)-Methylmalonyl-CoA|C00683	868.1385533	-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	256.8594219
(S)-Methylmalonyl-CoA|C00683	850.1279533	-1	[M+H-H2O]+	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	257.308326
(S)-Methylmalonyl-CoA|C00683	890.1205533	-1	[M+Na]+	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	256.2482227
(S)-Methylmalonyl-CoA|C00683	885.1651533	-1	[M+NH4]+	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	256.392035
2-Dehydro-3-deoxy-L-arabinonate|C00684	149.0444734	-1	[M+H]+	UQIGQRSJIKIPKZ-GSVOUGTGSA-N	C5H8O5	C([C@H](CO)O)C(=O)C(=O)O	Short-chain keto acids and derivatives	133.6602189
2-Dehydro-3-deoxy-L-arabinonate|C00684	131.0338734	-1	[M+H-H2O]+	UQIGQRSJIKIPKZ-GSVOUGTGSA-N	C5H8O5	C([C@H](CO)O)C(=O)C(=O)O	Short-chain keto acids and derivatives	129.6292709
2-Dehydro-3-deoxy-L-arabinonate|C00684	171.0264734	-1	[M+Na]+	UQIGQRSJIKIPKZ-GSVOUGTGSA-N	C5H8O5	C([C@H](CO)O)C(=O)C(=O)O	Short-chain keto acids and derivatives	138.4973492
2-Dehydro-3-deoxy-L-arabinonate|C00684	166.0710734	-1	[M+NH4]+	UQIGQRSJIKIPKZ-GSVOUGTGSA-N	C5H8O5	C([C@H](CO)O)C(=O)C(=O)O	Short-chain keto acids and derivatives	137.4149293
dTDP-4-dehydro-beta-L-rhamnose|C00688	547.0724915	-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	211.9743568
dTDP-4-dehydro-beta-L-rhamnose|C00688	529.0618915	-1	[M+H-H2O]+	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	210.3891382
dTDP-4-dehydro-beta-L-rhamnose|C00688	569.0544915	-1	[M+Na]+	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	213.8172178
dTDP-4-dehydro-beta-L-rhamnose|C00688	564.0990915	-1	[M+NH4]+	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	213.4106057
alpha,alpha'-Trehalose 6-phosphate|C00689	423.0898422	-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	191.1916833
alpha,alpha'-Trehalose 6-phosphate|C00689	405.0792422	-1	[M+H-H2O]+	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	188.8262082
alpha,alpha'-Trehalose 6-phosphate|C00689	445.0718422	-1	[M+Na]+	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	193.9842715
alpha,alpha'-Trehalose 6-phosphate|C00689	440.1164422	-1	[M+NH4]+	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	193.3638337
2,4,6/3,5-Pentahydroxycyclohexanone|C00691	179.0550381	-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	140.3433536
2,4,6/3,5-Pentahydroxycyclohexanone|C00691	161.0444381	-1	[M+H-H2O]+	VYEGBDHSGHXOGT-ZLIBEWLCSA-N	C6H10O6	[C@H]1([C@H](C(=O)[C@H]([C@@H](C1O)O)O)O)O	Cyclitols and derivatives	136.1455498
2,4,6/3,5-Pentahydroxycyclohexanone|C00691	201.0370381	-1	[M+Na]+	VYEGBDHSGHXOGT-ZLIBEWLCSA-N	C6H10O6	[C@H]1([C@H](C(=O)[C@H]([C@@H](C1O)O)O)O)O	Cyclitols and derivatives	145.3791508
2,4,6/3,5-Pentahydroxycyclohexanone|C00691	196.0816381	-1	[M+NH4]+	VYEGBDHSGHXOGT-ZLIBEWLCSA-N	C6H10O6	[C@H]1([C@H](C(=O)[C@H]([C@@H](C1O)O)O)O)O	Cyclitols and derivatives	144.2524245
UDP-N-acetylmuramoyl-L-alanyl-D-glutamate|C00692	880.1897062	-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	260.0776577
UDP-N-acetylmuramoyl-L-alanyl-D-glutamate|C00692	862.1791062	-1	[M+H-H2O]+	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	260.5008929
UDP-N-acetylmuramoyl-L-alanyl-D-glutamate|C00692	902.1717062	-1	[M+Na]+	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	259.4962317
UDP-N-acetylmuramoyl-L-alanyl-D-glutamate|C00692	897.2163062	-1	[M+NH4]+	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	259.633481
Cholic acid|C00695	409.2948747	-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	203.7631048
Cholic acid|C00695	391.2842747	-1	[M+H-H2O]+	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	201.6516611
Cholic acid|C00695	431.2768747	-1	[M+Na]+	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	206.254166
Cholic acid|C00695	426.3214747	-1	[M+NH4]+	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	205.7008796
Prostaglandin D2|C00696	353.2322744	-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	192.6020706
Prostaglandin D2|C00696	335.2216744	-1	[M+H-H2O]+	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	189.929258
Prostaglandin D2|C00696	375.2142744	-1	[M+Na]+	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	195.7760102
Prostaglandin D2|C00696	370.2588744	-1	[M+NH4]+	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	195.0690158
XTP|C00700	524.9819758	-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	199.4486669
XTP|C00700	506.9713758	-1	[M+H-H2O]+	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	197.682575
XTP|C00700	546.9639758	-1	[M+Na]+	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	201.510776
XTP|C00700	542.0085758	-1	[M+NH4]+	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	201.0548885
Mercury(2+)|C00703	202.977943	-1	[M+H]+	BQPIGGFYSBELGY-UHFFFAOYSA-N	Hg	[Hg+2]	NA	147.5601379
Mercury(2+)|C00703	184.967343	-1	[M+H-H2O]+	BQPIGGFYSBELGY-UHFFFAOYSA-N	Hg	[Hg+2]	NA	144.1339292
Mercury(2+)|C00703	224.959943	-1	[M+Na]+	BQPIGGFYSBELGY-UHFFFAOYSA-N	Hg	[Hg+2]	NA	151.6747209
Mercury(2+)|C00703	220.004543	-1	[M+NH4]+	BQPIGGFYSBELGY-UHFFFAOYSA-N	Hg	[Hg+2]	NA	150.7536791
dCDP|C00705	388.0305671	-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	180.2063718
dCDP|C00705	370.0199671	-1	[M+H-H2O]+	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	177.5530611
dCDP|C00705	410.0125671	-1	[M+Na]+	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	183.3500698
dCDP|C00705	405.0571671	-1	[M+NH4]+	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	182.6505083
Iodide|C00708	127.911773	-1	[M+H]+	XMBWDFGMSWQBCA-UHFFFAOYSA-M	I	[I-]	Homogeneous halogens	129.0254281
Iodide|C00708	109.901173	-1	[M+H-H2O]+	XMBWDFGMSWQBCA-UHFFFAOYSA-M	I	[I-]	Homogeneous halogens	125.4289768
Iodide|C00708	149.893773	-1	[M+Na]+	XMBWDFGMSWQBCA-UHFFFAOYSA-M	I	[I-]	Homogeneous halogens	133.35284
Iodide|C00708	144.938373	-1	[M+NH4]+	XMBWDFGMSWQBCA-UHFFFAOYSA-M	I	[I-]	Homogeneous halogens	132.3833433
(9Z)-Octadecenoic acid|C00712	283.2631806	-1	[M+H]+	ZQPPMHVWECSIRJ-KTKRTIGZSA-N	C18H34O2	CCCCCCCC/C=C\CCCCCCCC(=O)O	Long-chain fatty acids	179.5693575
(9Z)-Octadecenoic acid|C00712	265.2525806	-1	[M+H-H2O]+	ZQPPMHVWECSIRJ-KTKRTIGZSA-N	C18H34O2	CCCCCCCC/C=C\CCCCCCCC(=O)O	Long-chain fatty acids	176.5778762
(9Z)-Octadecenoic acid|C00712	305.2451806	-1	[M+Na]+	ZQPPMHVWECSIRJ-KTKRTIGZSA-N	C18H34O2	CCCCCCCC/C=C\CCCCCCCC(=O)O	Long-chain fatty acids	183.1368209
(9Z)-Octadecenoic acid|C00712	300.2897806	-1	[M+NH4]+	ZQPPMHVWECSIRJ-KTKRTIGZSA-N	C18H34O2	CCCCCCCC/C=C\CCCCCCCC(=O)O	Long-chain fatty acids	182.3406855
Panose|C00713	505.1763352	-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	211.8399843
Panose|C00713	487.1657352	-1	[M+H-H2O]+	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	210.1641442
Panose|C00713	527.1583352	-1	[M+Na]+	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	213.7940474
Panose|C00713	522.2029352	-1	[M+NH4]+	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	213.3623144
Pterin|C00715	164.0567098	-1	[M+H]+	HNXQXTQTPAJEJL-UHFFFAOYSA-N	C6H5N5O	C1=CN=C2C(=N1)C(=O)N=C(N2)N	Pterins and derivatives	135.0354186
Pterin|C00715	146.0461098	-1	[M+H-H2O]+	HNXQXTQTPAJEJL-UHFFFAOYSA-N	C6H5N5O	C1=CN=C2C(=N1)C(=O)N=C(N2)N	Pterins and derivatives	130.4785584
Pterin|C00715	186.0387098	-1	[M+Na]+	HNXQXTQTPAJEJL-UHFFFAOYSA-N	C6H5N5O	C1=CN=C2C(=N1)C(=O)N=C(N2)N	Pterins and derivatives	140.5109262
Pterin|C00715	181.0833098	-1	[M+NH4]+	HNXQXTQTPAJEJL-UHFFFAOYSA-N	C6H5N5O	C1=CN=C2C(=N1)C(=O)N=C(N2)N	Pterins and derivatives	139.2849421
Betaine|C00719	118.0862787	-1	[M+H]+	KWIUHFFTVRNATP-UHFFFAOYSA-N	C5H11NO2	C[N+](C)(C)CC(=O)[O-]	Alpha amino acids	122.7832144
Betaine|C00719	100.0756787	-1	[M+H-H2O]+	KWIUHFFTVRNATP-UHFFFAOYSA-N	C5H11NO2	C[N+](C)(C)CC(=O)[O-]	Alpha amino acids	118.7634125
Betaine|C00719	140.0682787	-1	[M+Na]+	KWIUHFFTVRNATP-UHFFFAOYSA-N	C5H11NO2	C[N+](C)(C)CC(=O)[O-]	Alpha amino acids	127.6100574
Betaine|C00719	135.1128787	-1	[M+NH4]+	KWIUHFFTVRNATP-UHFFFAOYSA-N	C5H11NO2	C[N+](C)(C)CC(=O)[O-]	Alpha amino acids	126.5296401
Lipoate|C00725	207.0508218	-1	[M+H]+	AGBQKNBQESQNJD-UHFFFAOYSA-N	C8H14O2S2	C1CSSC1CCCCC(=O)O	Lipoic acids and derivatives	143.4793211
Lipoate|C00725	189.0402218	-1	[M+H-H2O]+	AGBQKNBQESQNJD-UHFFFAOYSA-N	C8H14O2S2	C1CSSC1CCCCC(=O)O	Lipoic acids and derivatives	139.6675699
Lipoate|C00725	229.0328218	-1	[M+Na]+	AGBQKNBQESQNJD-UHFFFAOYSA-N	C8H14O2S2	C1CSSC1CCCCC(=O)O	Lipoic acids and derivatives	148.0434218
Lipoate|C00725	224.0774218	-1	[M+NH4]+	AGBQKNBQESQNJD-UHFFFAOYSA-N	C8H14O2S2	C1CSSC1CCCCC(=O)O	Lipoic acids and derivatives	147.0230697
Orcinol|C00727	125.0597296	-1	[M+H]+	OIPPWFOQEKKFEE-UHFFFAOYSA-N	C7H8O2	CC1=CC(=CC(=C1)O)O	Resorcinols	123.7349119
Orcinol|C00727	107.0491296	-1	[M+H-H2O]+	OIPPWFOQEKKFEE-UHFFFAOYSA-N	C7H8O2	CC1=CC(=CC(=C1)O)O	Resorcinols	118.8517842
Orcinol|C00727	147.0417296	-1	[M+Na]+	OIPPWFOQEKKFEE-UHFFFAOYSA-N	C7H8O2	CC1=CC(=CC(=C1)O)O	Resorcinols	129.6119977
Orcinol|C00727	142.0863296	-1	[M+NH4]+	OIPPWFOQEKKFEE-UHFFFAOYSA-N	C7H8O2	CC1=CC(=CC(=C1)O)O	Resorcinols	128.2951719
Tropine|C00729	142.1226642	-1	[M+H]+	CYHOMWAPJJPNMW-UHFFFAOYSA-N	C8H15NO	CN1C2CCC1CC(C2)O	Tropane alkaloids	134.0801314
Tropine|C00729	124.1120642	-1	[M+H-H2O]+	CYHOMWAPJJPNMW-UHFFFAOYSA-N	C8H15NO	CN1C2CCC1CC(C2)O	Tropane alkaloids	129.579532
Tropine|C00729	164.1046642	-1	[M+Na]+	CYHOMWAPJJPNMW-UHFFFAOYSA-N	C8H15NO	CN1C2CCC1CC(C2)O	Tropane alkaloids	139.4884016
Tropine|C00729	159.1492642	-1	[M+NH4]+	CYHOMWAPJJPNMW-UHFFFAOYSA-N	C8H15NO	CN1C2CCC1CC(C2)O	Tropane alkaloids	138.277438
Ubenimex|C00732	309.1809074	-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	174.8623447
Ubenimex|C00732	291.1703074	-1	[M+H-H2O]+	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	171.9235866
Ubenimex|C00732	331.1629074	-1	[M+Na]+	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	178.3580479
Ubenimex|C00732	326.2075074	-1	[M+NH4]+	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	177.5787981
Cortisol|C00735	363.2166243	-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	189.1383578
Cortisol|C00735	345.2060243	-1	[M+H-H2O]+	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	186.5247861
Cortisol|C00735	385.1986243	-1	[M+Na]+	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	192.2386495
Cortisol|C00735	380.2432243	-1	[M+NH4]+	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	191.5483846
Diacetyl|C00741	87.04407948	-1	[M+H]+	QSJXEFYPDANLFS-UHFFFAOYSA-N	C4H6O2	CC(=O)C(=O)C	Alpha-diketones	123.0014681
Diacetyl|C00741	69.03347948	-1	[M+H-H2O]+	QSJXEFYPDANLFS-UHFFFAOYSA-N	C4H6O2	CC(=O)C(=O)C	Alpha-diketones	118.5568987
Diacetyl|C00741	109.0260795	-1	[M+Na]+	QSJXEFYPDANLFS-UHFFFAOYSA-N	C4H6O2	CC(=O)C(=O)C	Alpha-diketones	128.3493547
Diacetyl|C00741	104.0706795	-1	[M+NH4]+	QSJXEFYPDANLFS-UHFFFAOYSA-N	C4H6O2	CC(=O)C(=O)C	Alpha-diketones	127.1512385
Macrocin|C00744	902.5108005	-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	294.5460263
Macrocin|C00744	884.5002005	-1	[M+H-H2O]+	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	294.4908242
Macrocin|C00744	924.4928005	-1	[M+Na]+	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	294.5643843
Macrocin|C00744	919.5374005	-1	[M+NH4]+	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	294.5649198
Nicotine|C00745	163.1229986	-1	[M+H]+	SNICXCGAKADSCV-JTQLQIEISA-N	C10H14N2	CN1CCC[C@H]1C2=CN=CC=C2	Pyrrolidinylpyridines	134.3474373
Nicotine|C00745	145.1123986	-1	[M+H-H2O]+	SNICXCGAKADSCV-JTQLQIEISA-N	C10H14N2	CN1CCC[C@H]1C2=CN=CC=C2	Pyrrolidinylpyridines	129.6418689
Nicotine|C00745	185.1049986	-1	[M+Na]+	SNICXCGAKADSCV-JTQLQIEISA-N	C10H14N2	CN1CCC[C@H]1C2=CN=CC=C2	Pyrrolidinylpyridines	140.0051479
Nicotine|C00745	180.1495986	-1	[M+NH4]+	SNICXCGAKADSCV-JTQLQIEISA-N	C10H14N2	CN1CCC[C@H]1C2=CN=CC=C2	Pyrrolidinylpyridines	138.7380247
Oxytocin|C00746	1007.443758	-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	305.512746
Oxytocin|C00746	989.433158	-1	[M+H-H2O]+	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	306.2054301
Oxytocin|C00746	1029.425758	-1	[M+Na]+	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	304.6216454
Oxytocin|C00746	1024.470358	-1	[M+NH4]+	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	304.8268632
Pyridine|C00747	80.0494992	-1	[M+H]+	JUJWROOIHBZHMG-UHFFFAOYSA-N	C5H5N	C1=CC=NC=C1	Pyridines and derivatives	113.5960474
Pyridine|C00747	62.0388992	-1	[M+H-H2O]+	JUJWROOIHBZHMG-UHFFFAOYSA-N	C5H5N	C1=CC=NC=C1	Pyridines and derivatives	108.1672436
Pyridine|C00747	102.0314992	-1	[M+Na]+	JUJWROOIHBZHMG-UHFFFAOYSA-N	C5H5N	C1=CC=NC=C1	Pyridines and derivatives	120.1452375
Pyridine|C00747	97.0760992	-1	[M+NH4]+	JUJWROOIHBZHMG-UHFFFAOYSA-N	C5H5N	C1=CC=NC=C1	Pyridines and derivatives	118.6763274
Siroheme|C00748	917.2174692	-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	271.3980903
Siroheme|C00748	899.2068692	-1	[M+H-H2O]+	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	271.3599913
Siroheme|C00748	939.1994692	-1	[M+Na]+	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	271.3815651
Siroheme|C00748	934.2440692	-1	[M+NH4]+	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	271.3913006
Spermine|C00750	203.223047	-1	[M+H]+	PFNFFQXMRSDOHW-UHFFFAOYSA-N	C10H26N4	C(CCNCCCN)CNCCCN	Dialkylamines	145.3511557
Spermine|C00750	185.212447	-1	[M+H-H2O]+	PFNFFQXMRSDOHW-UHFFFAOYSA-N	C10H26N4	C(CCNCCCN)CNCCCN	Dialkylamines	142.0712236
Spermine|C00750	225.205047	-1	[M+Na]+	PFNFFQXMRSDOHW-UHFFFAOYSA-N	C10H26N4	C(CCNCCCN)CNCCCN	Dialkylamines	149.2697608
Spermine|C00750	220.249647	-1	[M+NH4]+	PFNFFQXMRSDOHW-UHFFFAOYSA-N	C10H26N4	C(CCNCCCN)CNCCCN	Dialkylamines	148.3945678
Squalene|C00751	411.398552	-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	217.4222529
Squalene|C00751	393.387952	-1	[M+H-H2O]+	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	215.3243859
Squalene|C00751	433.380552	-1	[M+Na]+	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	219.9200204
Squalene|C00751	428.425152	-1	[M+NH4]+	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	219.36299
Tungsten|C00753	184.9582312	-1	[M+H]+	WFKWXMTUELFFGS-UHFFFAOYSA-N	W	[W]	NA	143.7143721
Tungsten|C00753	166.9476312	-1	[M+H-H2O]+	WFKWXMTUELFFGS-UHFFFAOYSA-N	W	[W]	NA	140.2420933
Tungsten|C00753	206.9402312	-1	[M+Na]+	WFKWXMTUELFFGS-UHFFFAOYSA-N	W	[W]	NA	147.8863084
Tungsten|C00753	201.9848312	-1	[M+NH4]+	WFKWXMTUELFFGS-UHFFFAOYSA-N	W	[W]	NA	146.9522315
4-Hydroxy-3-methoxy-benzaldehyde|C00755	153.0546442	-1	[M+H]+	MWOOGOJBHIARFG-UHFFFAOYSA-N	C8H8O3	COC1=C(C=CC(=C1)C=O)O	Methoxyphenols	132.0015839
4-Hydroxy-3-methoxy-benzaldehyde|C00755	135.0440442	-1	[M+H-H2O]+	MWOOGOJBHIARFG-UHFFFAOYSA-N	C8H8O3	COC1=C(C=CC(=C1)C=O)O	Methoxyphenols	127.4542175
4-Hydroxy-3-methoxy-benzaldehyde|C00755	175.0366442	-1	[M+Na]+	MWOOGOJBHIARFG-UHFFFAOYSA-N	C8H8O3	COC1=C(C=CC(=C1)C=O)O	Methoxyphenols	137.4661941
4-Hydroxy-3-methoxy-benzaldehyde|C00755	170.0812442	-1	[M+NH4]+	MWOOGOJBHIARFG-UHFFFAOYSA-N	C8H8O3	COC1=C(C=CC(=C1)C=O)O	Methoxyphenols	136.2426009
1-Octanol|C00756	131.1430653	-1	[M+H]+	KBPLFHHGFOOTCA-UHFFFAOYSA-N	C8H18O	CCCCCCCCO	Fatty alcohols	132.5811602
1-Octanol|C00756	113.1324653	-1	[M+H-H2O]+	KBPLFHHGFOOTCA-UHFFFAOYSA-N	C8H18O	CCCCCCCCO	Fatty alcohols	128.4409029
1-Octanol|C00756	153.1250653	-1	[M+Na]+	KBPLFHHGFOOTCA-UHFFFAOYSA-N	C8H18O	CCCCCCCCO	Fatty alcohols	137.5535952
1-Octanol|C00756	148.1696653	-1	[M+NH4]+	KBPLFHHGFOOTCA-UHFFFAOYSA-N	C8H18O	CCCCCCCCO	Fatty alcohols	136.4404948
Berberine|C00757	337.1308832	-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	179.176916
Berberine|C00757	319.1202832	-1	[M+H-H2O]+	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	175.9433052
Berberine|C00757	359.1128832	-1	[M+Na]+	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	183.031349
Berberine|C00757	354.1574832	-1	[M+NH4]+	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	182.1713436
Bergaptol|C00758	203.0339087	-1	[M+H]+	GIJHDGJRTUSBJR-UHFFFAOYSA-N	C11H6O4	C1=CC(=O)OC2=CC3=C(C=CO3)C(=C21)O	5-hydroxypsoralens	141.7252522
Bergaptol|C00758	185.0233087	-1	[M+H-H2O]+	GIJHDGJRTUSBJR-UHFFFAOYSA-N	C11H6O4	C1=CC(=O)OC2=CC3=C(C=CO3)C(=C21)O	5-hydroxypsoralens	137.263733
Bergaptol|C00758	225.0159087	-1	[M+Na]+	GIJHDGJRTUSBJR-UHFFFAOYSA-N	C11H6O4	C1=CC(=O)OC2=CC3=C(C=CO3)C(=C21)O	5-hydroxypsoralens	147.0819658
Bergaptol|C00758	220.0605087	-1	[M+NH4]+	GIJHDGJRTUSBJR-UHFFFAOYSA-N	C11H6O4	C1=CC(=O)OC2=CC3=C(C=CO3)C(=C21)O	5-hydroxypsoralens	145.8829896
Coniferin|C00761	343.1387678	-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	181.6109221
Coniferin|C00761	325.1281678	-1	[M+H-H2O]+	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	178.657089
Coniferin|C00761	365.1207678	-1	[M+Na]+	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	185.1223436
Coniferin|C00761	360.1653678	-1	[M+NH4]+	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	184.3398055
Cortisone|C00762	361.2009742	-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	187.3103579
Cortisone|C00762	343.1903742	-1	[M+H-H2O]+	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	184.6456831
Cortisone|C00762	383.1829742	-1	[M+Na]+	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	190.4728921
Cortisone|C00762	378.2275742	-1	[M+NH4]+	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	189.7686094
Flavanone|C00766	225.0910297	-1	[M+H]+	ZONYXWQDUYMKFB-UHFFFAOYSA-N	C15H12O2	C1C(OC2=CC=CC=C2C1=O)C3=CC=CC=C3	Flavanones	151.6378251
Flavanone|C00766	207.0804297	-1	[M+H-H2O]+	ZONYXWQDUYMKFB-UHFFFAOYSA-N	C15H12O2	C1C(OC2=CC=CC=C2C1=O)C3=CC=CC=C3	Flavanones	147.3564014
Flavanone|C00766	247.0730297	-1	[M+Na]+	ZONYXWQDUYMKFB-UHFFFAOYSA-N	C15H12O2	C1C(OC2=CC=CC=C2C1=O)C3=CC=CC=C3	Flavanones	156.773758
Flavanone|C00766	242.1176297	-1	[M+NH4]+	ZONYXWQDUYMKFB-UHFFFAOYSA-N	C15H12O2	C1C(OC2=CC=CC=C2C1=O)C3=CC=CC=C3	Flavanones	155.6246403
Mevaldate|C00772	147.0652089	-1	[M+H]+	IWRRRSOSYPFCDM-UHFFFAOYSA-N	C6H10O4	CC1(CC(OC(=O)C1)O)O	Delta valerolactones	130.235181
Mevaldate|C00772	129.0546089	-1	[M+H-H2O]+	IWRRRSOSYPFCDM-UHFFFAOYSA-N	C6H10O4	CC1(CC(OC(=O)C1)O)O	Delta valerolactones	125.6258919
Mevaldate|C00772	169.0472089	-1	[M+Na]+	IWRRRSOSYPFCDM-UHFFFAOYSA-N	C6H10O4	CC1(CC(OC(=O)C1)O)O	Delta valerolactones	135.7760058
Mevaldate|C00772	164.0918089	-1	[M+NH4]+	IWRRRSOSYPFCDM-UHFFFAOYSA-N	C6H10O4	CC1(CC(OC(=O)C1)O)O	Delta valerolactones	134.5351721
Pepstatin|C00773	686.4698791	-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	269.5674951
Pepstatin|C00773	668.4592791	-1	[M+H-H2O]+	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	269.4297472
Pepstatin|C00773	708.4518791	-1	[M+Na]+	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	269.6683102
Pepstatin|C00773	703.4964791	-1	[M+NH4]+	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	269.6520159
Phloretin|C00774	275.0914237	-1	[M+H]+	VGEREEWJJVICBM-UHFFFAOYSA-N	C15H14O5	C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)O)O)O	2'-Hydroxy-dihydrochalcones	164.1963205
Phloretin|C00774	257.0808237	-1	[M+H-H2O]+	VGEREEWJJVICBM-UHFFFAOYSA-N	C15H14O5	C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)O)O)O	2'-Hydroxy-dihydrochalcones	160.4050957
Phloretin|C00774	297.0734237	-1	[M+Na]+	VGEREEWJJVICBM-UHFFFAOYSA-N	C15H14O5	C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)O)O)O	2'-Hydroxy-dihydrochalcones	168.7311655
Phloretin|C00774	292.1180237	-1	[M+NH4]+	VGEREEWJJVICBM-UHFFFAOYSA-N	C15H14O5	C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)O)O)O	2'-Hydroxy-dihydrochalcones	167.717806
Retinoate|C00777	301.2162304	-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	177.5899352
Retinoate|C00777	283.2056304	-1	[M+H-H2O]+	SHGAZHPCJJPHSC-YCNIQYBTSA-N	C20H28O2	CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C	Retinoids	174.4015163
Retinoate|C00777	323.1982304	-1	[M+Na]+	SHGAZHPCJJPHSC-YCNIQYBTSA-N	C20H28O2	CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C	Retinoids	181.3969062
Retinoate|C00777	318.2428304	-1	[M+NH4]+	SHGAZHPCJJPHSC-YCNIQYBTSA-N	C20H28O2	CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C	Retinoids	180.5468629
Scytalone|C00779	195.0652089	-1	[M+H]+	RTWVXIIKUFSDJB-ZETCQYMHSA-N	C10H10O4	C1[C@@H](CC(=O)C2=C(C=C(C=C21)O)O)O	Tetralins	143.0811885
Scytalone|C00779	177.0546089	-1	[M+H-H2O]+	RTWVXIIKUFSDJB-ZETCQYMHSA-N	C10H10O4	C1[C@@H](CC(=O)C2=C(C=C(C=C21)O)O)O	Tetralins	138.8548805
Scytalone|C00779	217.0472089	-1	[M+Na]+	RTWVXIIKUFSDJB-ZETCQYMHSA-N	C10H10O4	C1[C@@H](CC(=O)C2=C(C=C(C=C21)O)O)O	Tetralins	148.1507977
Scytalone|C00779	212.0918089	-1	[M+NH4]+	RTWVXIIKUFSDJB-ZETCQYMHSA-N	C10H10O4	C1[C@@H](CC(=O)C2=C(C=C(C=C21)O)O)O	Tetralins	147.0165422
Serotonin|C00780	177.1022631	-1	[M+H]+	QZAYGJVTTNCVMB-UHFFFAOYSA-N	C10H12N2O	C1=CC2=C(C=C1O)C(=CN2)CCN	Serotonins	139.0902569
Serotonin|C00780	159.0916631	-1	[M+H-H2O]+	QZAYGJVTTNCVMB-UHFFFAOYSA-N	C10H12N2O	C1=CC2=C(C=C1O)C(=CN2)CCN	Serotonins	134.705595
Serotonin|C00780	199.0842631	-1	[M+Na]+	QZAYGJVTTNCVMB-UHFFFAOYSA-N	C10H12N2O	C1=CC2=C(C=C1O)C(=CN2)CCN	Serotonins	144.3543649
Serotonin|C00780	194.1288631	-1	[M+NH4]+	QZAYGJVTTNCVMB-UHFFFAOYSA-N	C10H12N2O	C1=CC2=C(C=C1O)C(=CN2)CCN	Serotonins	143.1761501
Tropinone|C00783	140.1070141	-1	[M+H]+	QQXLDOJGLXJCSE-UHFFFAOYSA-N	C8H13NO	CN1C2CCC1CC(=O)C2	Tropane alkaloids	132.5537056
Tropinone|C00783	122.0964141	-1	[M+H-H2O]+	QQXLDOJGLXJCSE-UHFFFAOYSA-N	C8H13NO	CN1C2CCC1CC(=O)C2	Tropane alkaloids	128.022159
Tropinone|C00783	162.0890141	-1	[M+Na]+	QQXLDOJGLXJCSE-UHFFFAOYSA-N	C8H13NO	CN1C2CCC1CC(=O)C2	Tropane alkaloids	137.9999635
Tropinone|C00783	157.1336141	-1	[M+NH4]+	QQXLDOJGLXJCSE-UHFFFAOYSA-N	C8H13NO	CN1C2CCC1CC(=O)C2	Tropane alkaloids	136.7804163
Urocanate|C00785	139.0502275	-1	[M+H]+	LOIYMIARKYCTBW-OWOJBTEDSA-N	C6H6N2O2	C1=C(NC=N1)/C=C/C(=O)O	Imidazolyl carboxylic acids and derivatives	129.4497363
Urocanate|C00785	121.0396275	-1	[M+H-H2O]+	LOIYMIARKYCTBW-OWOJBTEDSA-N	C6H6N2O2	C1=C(NC=N1)/C=C/C(=O)O	Imidazolyl carboxylic acids and derivatives	124.8597474
Urocanate|C00785	161.0322275	-1	[M+Na]+	LOIYMIARKYCTBW-OWOJBTEDSA-N	C6H6N2O2	C1=C(NC=N1)/C=C/C(=O)O	Imidazolyl carboxylic acids and derivatives	134.9675635
Urocanate|C00785	156.0768275	-1	[M+NH4]+	LOIYMIARKYCTBW-OWOJBTEDSA-N	C6H6N2O2	C1=C(NC=N1)/C=C/C(=O)O	Imidazolyl carboxylic acids and derivatives	133.7318608
(-)-Vestitone|C00786	287.0914237	-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	166.5157598
(-)-Vestitone|C00786	269.0808237	-1	[M+H-H2O]+	WQCJOKYOIJVEFN-ZDUSSCGKSA-N	C16H14O5	COC1=CC(=C(C=C1)[C@@H]2COC3=C(C2=O)C=CC(=C3)O)O	4'-O-methylated isoflavonoids	162.8009962
(-)-Vestitone|C00786	309.0734237	-1	[M+Na]+	WQCJOKYOIJVEFN-ZDUSSCGKSA-N	C16H14O5	COC1=CC(=C(C=C1)[C@@H]2COC3=C(C2=O)C=CC(=C3)O)O	4'-O-methylated isoflavonoids	170.9569947
(-)-Vestitone|C00786	304.1180237	-1	[M+NH4]+	WQCJOKYOIJVEFN-ZDUSSCGKSA-N	C16H14O5	COC1=CC(=C(C=C1)[C@@H]2COC3=C(C2=O)C=CC(=C3)O)O	4'-O-methylated isoflavonoids	169.9647629
L-Adrenaline|C00788	184.0968434	-1	[M+H]+	UCTWMZQNUQWSLP-VIFPVBQESA-N	C9H13NO3	CNC[C@@H](C1=CC(=C(C=C1)O)O)O	Catechols	141.6001447
L-Adrenaline|C00788	166.0862434	-1	[M+H-H2O]+	UCTWMZQNUQWSLP-VIFPVBQESA-N	C9H13NO3	CNC[C@@H](C1=CC(=C(C=C1)O)O)O	Catechols	137.4097841
L-Adrenaline|C00788	206.0788434	-1	[M+Na]+	UCTWMZQNUQWSLP-VIFPVBQESA-N	C9H13NO3	CNC[C@@H](C1=CC(=C(C=C1)O)O)O	Catechols	146.6267717
L-Adrenaline|C00788	201.1234434	-1	[M+NH4]+	UCTWMZQNUQWSLP-VIFPVBQESA-N	C9H13NO3	CNC[C@@H](C1=CC(=C(C=C1)O)O)O	Catechols	145.5021201
CDP-ribitol|C00789	538.0833906	-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	205.9747929
CDP-ribitol|C00789	520.0727906	-1	[M+H-H2O]+	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	204.5816836
CDP-ribitol|C00789	560.0653906	-1	[M+Na]+	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	207.584983
CDP-ribitol|C00789	555.1099906	-1	[M+NH4]+	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	207.2306464
Creatinine|C00791	114.0662119	-1	[M+H]+	DDRJAANPRJIHGJ-UHFFFAOYSA-N	C4H7N3O	CN1CC(=O)N=C1N	Alpha amino acids and derivatives	124.0832897
Creatinine|C00791	96.0556119	-1	[M+H-H2O]+	DDRJAANPRJIHGJ-UHFFFAOYSA-N	C4H7N3O	CN1CC(=O)N=C1N	Alpha amino acids and derivatives	119.3146163
Creatinine|C00791	136.0482119	-1	[M+Na]+	DDRJAANPRJIHGJ-UHFFFAOYSA-N	C4H7N3O	CN1CC(=O)N=C1N	Alpha amino acids and derivatives	129.821601
Creatinine|C00791	131.0928119	-1	[M+NH4]+	DDRJAANPRJIHGJ-UHFFFAOYSA-N	C4H7N3O	CN1CC(=O)N=C1N	Alpha amino acids and derivatives	128.5359698
Dicumarol|C00796	337.0706882	-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	178.8151473
Dicumarol|C00796	319.0600882	-1	[M+H-H2O]+	DOBMPNYZJYQDGZ-UHFFFAOYSA-N	C19H12O6	C1=CC=C2C(=C1)C(=C(C(=O)O2)CC3=C(C4=CC=CC=C4OC3=O)O)O	4-hydroxycoumarins	175.3312903
Dicumarol|C00796	359.0526882	-1	[M+Na]+	DOBMPNYZJYQDGZ-UHFFFAOYSA-N	C19H12O6	C1=CC=C2C(=C1)C(=C(C(=O)O2)CC3=C(C4=CC=CC=C4OC3=O)O)O	4-hydroxycoumarins	182.9733988
Dicumarol|C00796	354.0972882	-1	[M+NH4]+	DOBMPNYZJYQDGZ-UHFFFAOYSA-N	C19H12O6	C1=CC=C2C(=C1)C(=C(C(=O)O2)CC3=C(C4=CC=CC=C4OC3=O)O)O	4-hydroxycoumarins	182.045063
Formyl-CoA|C00798	796.1174239	-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	246.3355492
Formyl-CoA|C00798	778.1068239	-1	[M+H-H2O]+	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	246.4839812
Formyl-CoA|C00798	818.0994239	-1	[M+Na]+	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	246.0840552
Formyl-CoA|C00798	813.1440239	-1	[M+NH4]+	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	246.1474598
Isoflavone|C00799	223.0753796	-1	[M+H]+	GOMNOOKGLZYEJT-UHFFFAOYSA-N	C15H10O2	C1=CC=C(C=C1)C2=COC3=CC=CC=C3C2=O	Isoflavones	148.8238699
Isoflavone|C00799	205.0647796	-1	[M+H-H2O]+	GOMNOOKGLZYEJT-UHFFFAOYSA-N	C15H10O2	C1=CC=C(C=C1)C2=COC3=CC=CC=C3C2=O	Isoflavones	144.4839094
Isoflavone|C00799	245.0573796	-1	[M+Na]+	GOMNOOKGLZYEJT-UHFFFAOYSA-N	C15H10O2	C1=CC=C(C=C1)C2=COC3=CC=CC=C3C2=O	Isoflavones	154.0313568
Isoflavone|C00799	240.1019796	-1	[M+NH4]+	GOMNOOKGLZYEJT-UHFFFAOYSA-N	C15H10O2	C1=CC=C(C=C1)C2=COC3=CC=CC=C3C2=O	Isoflavones	152.8660995
Oxalureate|C00802	133.0244066	-1	[M+H]+	UWBHMRBRLOJJAA-UHFFFAOYSA-N	C3H4N2O4	C(=O)(C(=O)O)NC(=O)N	N-carbamoyl-alpha amino acids	130.9912082
Oxalureate|C00802	115.0138066	-1	[M+H-H2O]+	UWBHMRBRLOJJAA-UHFFFAOYSA-N	C3H4N2O4	C(=O)(C(=O)O)NC(=O)N	N-carbamoyl-alpha amino acids	126.8961218
Oxalureate|C00802	155.0064066	-1	[M+Na]+	UWBHMRBRLOJJAA-UHFFFAOYSA-N	C3H4N2O4	C(=O)(C(=O)O)NC(=O)N	N-carbamoyl-alpha amino acids	135.9081209
Oxalureate|C00802	150.0510066	-1	[M+NH4]+	UWBHMRBRLOJJAA-UHFFFAOYSA-N	C3H4N2O4	C(=O)(C(=O)O)NC(=O)N	N-carbamoyl-alpha amino acids	134.8075741
Pentanoate|C00803	103.0753796	-1	[M+H]+	NQPDZGIKBAWPEJ-UHFFFAOYSA-N	C5H10O2	CCCCC(=O)O	Straight chain fatty acids	125.9438021
Pentanoate|C00803	85.0647796	-1	[M+H-H2O]+	NQPDZGIKBAWPEJ-UHFFFAOYSA-N	C5H10O2	CCCCC(=O)O	Straight chain fatty acids	121.5767251
Pentanoate|C00803	125.0573796	-1	[M+Na]+	NQPDZGIKBAWPEJ-UHFFFAOYSA-N	C5H10O2	CCCCC(=O)O	Straight chain fatty acids	131.1953874
Pentanoate|C00803	120.1019796	-1	[M+NH4]+	NQPDZGIKBAWPEJ-UHFFFAOYSA-N	C5H10O2	CCCCC(=O)O	Straight chain fatty acids	130.0191427
Propynoate|C00804	71.01277932	-1	[M+H]+	UORVCLMRJXCDCP-UHFFFAOYSA-N	C3H2O2	C#CC(=O)O	Carboxylic acids	120.4466612
Propynoate|C00804	53.00217932	-1	[M+H-H2O]+	UORVCLMRJXCDCP-UHFFFAOYSA-N	C3H2O2	C#CC(=O)O	Carboxylic acids	115.8425968
Propynoate|C00804	92.99477932	-1	[M+Na]+	UORVCLMRJXCDCP-UHFFFAOYSA-N	C3H2O2	C#CC(=O)O	Carboxylic acids	125.9915738
Propynoate|C00804	88.03937932	-1	[M+NH4]+	UORVCLMRJXCDCP-UHFFFAOYSA-N	C3H2O2	C#CC(=O)O	Carboxylic acids	124.7488196
Salicylate|C00805	139.0389941	-1	[M+H]+	YGSDEFSMJLZEOE-UHFFFAOYSA-N	C7H6O3	C1=CC=C(C(=C1)C(=O)O)O	Salicylic acids	128.9073002
Salicylate|C00805	121.0283941	-1	[M+H-H2O]+	YGSDEFSMJLZEOE-UHFFFAOYSA-N	C7H6O3	C1=CC=C(C(=C1)C(=O)O)O	Salicylic acids	124.2170864
Salicylate|C00805	161.0209941	-1	[M+Na]+	YGSDEFSMJLZEOE-UHFFFAOYSA-N	C7H6O3	C1=CC=C(C(=C1)C(=O)O)O	Salicylic acids	134.5473885
Salicylate|C00805	156.0655941	-1	[M+NH4]+	YGSDEFSMJLZEOE-UHFFFAOYSA-N	C7H6O3	C1=CC=C(C(=C1)C(=O)O)O	Salicylic acids	133.2841326
(+)-Camphor|C00808	153.1274153	-1	[M+H]+	DSSYKIVIOFKYAU-MHPPCMCBSA-N	C10H16O	C[C@@]12CCC(C1(C)C)CC2=O	Bicyclic monoterpenoids	132.0690231
(+)-Camphor|C00808	135.1168153	-1	[M+H-H2O]+	DSSYKIVIOFKYAU-MHPPCMCBSA-N	C10H16O	C[C@@]12CCC(C1(C)C)CC2=O	Bicyclic monoterpenoids	127.7614275
(+)-Camphor|C00808	175.1094153	-1	[M+Na]+	DSSYKIVIOFKYAU-MHPPCMCBSA-N	C10H16O	C[C@@]12CCC(C1(C)C)CC2=O	Bicyclic monoterpenoids	137.2416729
(+)-Camphor|C00808	170.1540153	-1	[M+NH4]+	DSSYKIVIOFKYAU-MHPPCMCBSA-N	C10H16O	C[C@@]12CCC(C1(C)C)CC2=O	Bicyclic monoterpenoids	136.083826
4-Coumarate|C00811	165.0546442	-1	[M+H]+	NGSWKAQJJWESNS-ZZXKWVIFSA-N	C9H8O3	C1=CC(=CC=C1/C=C/C(=O)O)O	Hydroxycinnamic acids	134.4447947
4-Coumarate|C00811	147.0440442	-1	[M+H-H2O]+	NGSWKAQJJWESNS-ZZXKWVIFSA-N	C9H8O3	C1=CC(=CC=C1/C=C/C(=O)O)O	Hydroxycinnamic acids	130.00992
4-Coumarate|C00811	187.0366442	-1	[M+Na]+	NGSWKAQJJWESNS-ZZXKWVIFSA-N	C9H8O3	C1=CC(=CC=C1/C=C/C(=O)O)O	Hydroxycinnamic acids	139.7712926
4-Coumarate|C00811	182.0812442	-1	[M+NH4]+	NGSWKAQJJWESNS-ZZXKWVIFSA-N	C9H8O3	C1=CC(=CC=C1/C=C/C(=O)O)O	Hydroxycinnamic acids	138.5789092
Barbiturate|C00813	129.029492	-1	[M+H]+	HNYOPLTXPVRDBG-UHFFFAOYSA-N	C4H4N2O3	C1C(=O)NC(=O)NC1=O	Pyrimidones	126.9151434
Barbiturate|C00813	111.018892	-1	[M+H-H2O]+	HNYOPLTXPVRDBG-UHFFFAOYSA-N	C4H4N2O3	C1C(=O)NC(=O)NC1=O	Pyrimidones	122.1537187
Barbiturate|C00813	151.011492	-1	[M+Na]+	HNYOPLTXPVRDBG-UHFFFAOYSA-N	C4H4N2O3	C1C(=O)NC(=O)NC1=O	Pyrimidones	132.6432455
Barbiturate|C00813	146.056092	-1	[M+NH4]+	HNYOPLTXPVRDBG-UHFFFAOYSA-N	C4H4N2O3	C1C(=O)NC(=O)NC1=O	Pyrimidones	131.3600453
Biochanin A|C00814	285.0757736	-1	[M+H]+	WUADCCWRTIWANL-UHFFFAOYSA-N	C16H12O5	COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O	4'-O-methylisoflavones	165.1162114
Biochanin A|C00814	267.0651736	-1	[M+H-H2O]+	WUADCCWRTIWANL-UHFFFAOYSA-N	C16H12O5	COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O	4'-O-methylisoflavones	161.3305668
Biochanin A|C00814	307.0577736	-1	[M+Na]+	WUADCCWRTIWANL-UHFFFAOYSA-N	C16H12O5	COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O	4'-O-methylisoflavones	169.6439146
Biochanin A|C00814	302.1023736	-1	[M+NH4]+	WUADCCWRTIWANL-UHFFFAOYSA-N	C16H12O5	COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O	4'-O-methylisoflavones	168.6321959
Citramalate|C00815	149.0444734	-1	[M+H]+	XFTRTWQBIOMVPK-UHFFFAOYSA-N	C5H8O5	CC(CC(=O)O)(C(=O)O)O	Hydroxy fatty acids	133.6569832
Citramalate|C00815	131.0338734	-1	[M+H-H2O]+	XFTRTWQBIOMVPK-UHFFFAOYSA-N	C5H8O5	CC(CC(=O)O)(C(=O)O)O	Hydroxy fatty acids	129.6515633
Citramalate|C00815	171.0264734	-1	[M+Na]+	XFTRTWQBIOMVPK-UHFFFAOYSA-N	C5H8O5	CC(CC(=O)O)(C(=O)O)O	Hydroxy fatty acids	138.462983
Citramalate|C00815	166.0710734	-1	[M+NH4]+	XFTRTWQBIOMVPK-UHFFFAOYSA-N	C5H8O5	CC(CC(=O)O)(C(=O)O)O	Hydroxy fatty acids	137.3875777
D-Glucarate|C00818	211.0448674	-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	146.0799622
D-Glucarate|C00818	193.0342674	-1	[M+H-H2O]+	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	142.4387667
D-Glucarate|C00818	233.0268674	-1	[M+Na]+	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	150.4372829
D-Glucarate|C00818	228.0714674	-1	[M+NH4]+	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	149.463409
Dopaquinone|C00822	196.0604578	-1	[M+H]+	AHMIDUVKSGCHAU-LURJTMIESA-N	C9H9NO4	C1=CC(=O)C(=O)C=C1C[C@@H](C(=O)O)N	L-alpha-amino acids	142.477153
Dopaquinone|C00822	178.0498578	-1	[M+H-H2O]+	AHMIDUVKSGCHAU-LURJTMIESA-N	C9H9NO4	C1=CC(=O)C(=O)C=C1C[C@@H](C(=O)O)N	L-alpha-amino acids	138.3924866
Dopaquinone|C00822	218.0424578	-1	[M+Na]+	AHMIDUVKSGCHAU-LURJTMIESA-N	C9H9NO4	C1=CC(=O)C(=O)C=C1C[C@@H](C(=O)O)N	L-alpha-amino acids	147.3742071
Dopaquinone|C00822	213.0870578	-1	[M+NH4]+	AHMIDUVKSGCHAU-LURJTMIESA-N	C9H9NO4	C1=CC(=O)C(=O)C=C1C[C@@H](C(=O)O)N	L-alpha-amino acids	146.2788171
1-Hexadecanol|C00823	243.268266	-1	[M+H]+	BXWNKGSJHAJOGX-UHFFFAOYSA-N	C16H34O	CCCCCCCCCCCCCCCCO	Long-chain fatty alcohols	169.5709541
1-Hexadecanol|C00823	225.257666	-1	[M+H-H2O]+	BXWNKGSJHAJOGX-UHFFFAOYSA-N	C16H34O	CCCCCCCCCCCCCCCCO	Long-chain fatty alcohols	166.3377867
1-Hexadecanol|C00823	265.250266	-1	[M+Na]+	BXWNKGSJHAJOGX-UHFFFAOYSA-N	C16H34O	CCCCCCCCCCCCCCCCO	Long-chain fatty alcohols	173.4335629
1-Hexadecanol|C00823	260.294866	-1	[M+NH4]+	BXWNKGSJHAJOGX-UHFFFAOYSA-N	C16H34O	CCCCCCCCCCCCCCCCO	Long-chain fatty alcohols	172.5708846
Kanamycin B|C00825	484.2613427	-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	211.4987572
Kanamycin B|C00825	466.2507427	-1	[M+H-H2O]+	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	209.8179768
Kanamycin B|C00825	506.2433427	-1	[M+Na]+	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	213.4612533
Kanamycin B|C00825	501.2879427	-1	[M+NH4]+	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	213.0273906
L-Arogenate|C00826	228.0866726	-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	151.1337197
L-Arogenate|C00826	210.0760726	-1	[M+H-H2O]+	MIEILDYWGANZNH-DSQUFTABSA-N	C10H13NO5	C1=CC(C=CC1O)(C[C@@H](C(=O)O)N)C(=O)O	L-alpha-amino acids	147.3769239
L-Arogenate|C00826	250.0686726	-1	[M+Na]+	MIEILDYWGANZNH-DSQUFTABSA-N	C10H13NO5	C1=CC(C=CC1O)(C[C@@H](C(=O)O)N)C(=O)O	L-alpha-amino acids	155.628991
L-Arogenate|C00826	245.1132726	-1	[M+NH4]+	MIEILDYWGANZNH-DSQUFTABSA-N	C10H13NO5	C1=CC(C=CC1O)(C[C@@H](C(=O)O)N)C(=O)O	L-alpha-amino acids	154.624321
Lactoyl-CoA|C00827	840.1436386	-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	254.2555086
Lactoyl-CoA|C00827	822.1330386	-1	[M+H-H2O]+	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	254.6075835
Lactoyl-CoA|C00827	862.1256386	-1	[M+Na]+	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	253.7600736
Lactoyl-CoA|C00827	857.1702386	-1	[M+NH4]+	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	253.8780233
Naphthalene|C00829	129.0699003	-1	[M+H]+	UFWIBTONFRDIAS-UHFFFAOYSA-N	C10H8	C1=CC=C2C=CC=CC2=C1	Naphthalenes	123.9320829
Naphthalene|C00829	111.0593003	-1	[M+H-H2O]+	UFWIBTONFRDIAS-UHFFFAOYSA-N	C10H8	C1=CC=C2C=CC=CC2=C1	Naphthalenes	118.9399694
Naphthalene|C00829	151.0519003	-1	[M+Na]+	UFWIBTONFRDIAS-UHFFFAOYSA-N	C10H8	C1=CC=C2C=CC=CC2=C1	Naphthalenes	129.942436
Naphthalene|C00829	146.0965003	-1	[M+NH4]+	UFWIBTONFRDIAS-UHFFFAOYSA-N	C10H8	C1=CC=C2C=CC=CC2=C1	Naphthalenes	128.5955456
Oxomalonate|C00830	118.9975232	-1	[M+H]+	XEEVLJKYYUVTRC-UHFFFAOYSA-N	C3H2O5	C(=O)(C(=O)O)C(=O)O	Dicarboxylic acids and derivatives	128.5202055
Oxomalonate|C00830	100.9869232	-1	[M+H-H2O]+	XEEVLJKYYUVTRC-UHFFFAOYSA-N	C3H2O5	C(=O)(C(=O)O)C(=O)O	Dicarboxylic acids and derivatives	124.2669754
Oxomalonate|C00830	140.9795232	-1	[M+Na]+	XEEVLJKYYUVTRC-UHFFFAOYSA-N	C3H2O5	C(=O)(C(=O)O)C(=O)O	Dicarboxylic acids and derivatives	133.631352
Oxomalonate|C00830	136.0241232	-1	[M+NH4]+	XEEVLJKYYUVTRC-UHFFFAOYSA-N	C3H2O5	C(=O)(C(=O)O)C(=O)O	Dicarboxylic acids and derivatives	132.4869063
Pantetheine|C00831	279.1373284	-1	[M+H]+	ZNXZGRMVNNHPCA-VIFPVBQESA-N	C11H22N2O4S	CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCS)O	Beta amino acids and derivatives	161.9263781
Pantetheine|C00831	261.1267284	-1	[M+H-H2O]+	ZNXZGRMVNNHPCA-VIFPVBQESA-N	C11H22N2O4S	CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCS)O	Beta amino acids and derivatives	159.0920377
Pantetheine|C00831	301.1193284	-1	[M+Na]+	ZNXZGRMVNNHPCA-VIFPVBQESA-N	C11H22N2O4S	CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCS)O	Beta amino acids and derivatives	165.2975729
Pantetheine|C00831	296.1639284	-1	[M+NH4]+	ZNXZGRMVNNHPCA-VIFPVBQESA-N	C11H22N2O4S	CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCS)O	Beta amino acids and derivatives	164.5461101
Paromomycin|C00832	616.3036015	-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	234.954017
Paromomycin|C00832	598.2930015	-1	[M+H-H2O]+	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	234.1770013
Paromomycin|C00832	638.2856015	-1	[M+Na]+	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	235.8222754
Paromomycin|C00832	633.3302015	-1	[M+NH4]+	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	235.634217
Sepiapterin|C00835	238.0934893	-1	[M+H]+	VPVOXUSPXFPWBN-VKHMYHEASA-N	C9H11N5O3	C[C@@H](C(=O)C1=NC2=C(NC1)NC(=NC2=O)N)O	Pterins and derivatives	151.958996
Sepiapterin|C00835	220.0828893	-1	[M+H-H2O]+	VPVOXUSPXFPWBN-VKHMYHEASA-N	C9H11N5O3	C[C@@H](C(=O)C1=NC2=C(NC1)NC(=NC2=O)N)O	Pterins and derivatives	148.1501413
Sepiapterin|C00835	260.0754893	-1	[M+Na]+	VPVOXUSPXFPWBN-VKHMYHEASA-N	C9H11N5O3	C[C@@H](C(=O)C1=NC2=C(NC1)NC(=NC2=O)N)O	Pterins and derivatives	156.516846
Sepiapterin|C00835	255.1200893	-1	[M+NH4]+	VPVOXUSPXFPWBN-VKHMYHEASA-N	C9H11N5O3	C[C@@H](C(=O)C1=NC2=C(NC1)NC(=NC2=O)N)O	Pterins and derivatives	155.4981612
Sphinganine|C00836	302.3053798	-1	[M+H]+	OTKJDMGTUTTYMP-ZWKOTPCHSA-N	C18H39NO2	CCCCCCCCCCCCCCC[C@H]([C@H](CO)N)O	1,2-aminoalcohols	187.7802404
Sphinganine|C00836	284.2947798	-1	[M+H-H2O]+	OTKJDMGTUTTYMP-ZWKOTPCHSA-N	C18H39NO2	CCCCCCCCCCCCCCC[C@H]([C@H](CO)N)O	1,2-aminoalcohols	184.9736542
Sphinganine|C00836	324.2873798	-1	[M+Na]+	OTKJDMGTUTTYMP-ZWKOTPCHSA-N	C18H39NO2	CCCCCCCCCCCCCCC[C@H]([C@H](CO)N)O	1,2-aminoalcohols	191.1218386
Sphinganine|C00836	319.3319798	-1	[M+NH4]+	OTKJDMGTUTTYMP-ZWKOTPCHSA-N	C18H39NO2	CCCCCCCCCCCCCCC[C@H]([C@H](CO)N)O	1,2-aminoalcohols	190.3766342
Streptidine|C00837	263.1462532	-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	159.4007409
Streptidine|C00837	245.1356532	-1	[M+H-H2O]+	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	156.0619098
Streptidine|C00837	285.1282532	-1	[M+Na]+	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	163.3845875
Streptidine|C00837	280.1728532	-1	[M+NH4]+	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	162.4953216
Xanthotoxol|C00841	203.0339087	-1	[M+H]+	JWVYQQGERKEAHW-UHFFFAOYSA-N	C11H6O4	C1=CC(=O)OC2=C(C3=C(C=CO3)C=C21)O	8-hydroxypsoralens	141.716894
Xanthotoxol|C00841	185.0233087	-1	[M+H-H2O]+	JWVYQQGERKEAHW-UHFFFAOYSA-N	C11H6O4	C1=CC(=O)OC2=C(C3=C(C=CO3)C=C21)O	8-hydroxypsoralens	137.2563968
Xanthotoxol|C00841	225.0159087	-1	[M+Na]+	JWVYQQGERKEAHW-UHFFFAOYSA-N	C11H6O4	C1=CC(=O)OC2=C(C3=C(C=CO3)C=C21)O	8-hydroxypsoralens	147.0723614
Xanthotoxol|C00841	220.0605087	-1	[M+NH4]+	JWVYQQGERKEAHW-UHFFFAOYSA-N	C11H6O4	C1=CC(=O)OC2=C(C3=C(C=CO3)C=C21)O	8-hydroxypsoralens	145.873666
dTDP-glucose|C00842	565.0830562	-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	214.6791254
dTDP-glucose|C00842	547.0724562	-1	[M+H-H2O]+	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	213.2293602
dTDP-glucose|C00842	587.0650562	-1	[M+Na]+	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	216.3573871
dTDP-glucose|C00842	582.1096562	-1	[M+NH4]+	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	215.9878076
(-)-Menthone|C00843	155.1430653	-1	[M+H]+	NFLGAXVYCFJBMK-BDAKNGLRSA-N	C10H18O	C[C@@H]1CC[C@H](C(=O)C1)C(C)C	Menthane monoterpenoids	133.5115996
(-)-Menthone|C00843	137.1324653	-1	[M+H-H2O]+	NFLGAXVYCFJBMK-BDAKNGLRSA-N	C10H18O	C[C@@H]1CC[C@H](C(=O)C1)C(C)C	Menthane monoterpenoids	129.1159647
(-)-Menthone|C00843	177.1250653	-1	[M+Na]+	NFLGAXVYCFJBMK-BDAKNGLRSA-N	C10H18O	C[C@@H]1CC[C@H](C(=O)C1)C(C)C	Menthane monoterpenoids	138.791436
(-)-Menthone|C00843	172.1696653	-1	[M+NH4]+	NFLGAXVYCFJBMK-BDAKNGLRSA-N	C10H18O	C[C@@H]1CC[C@H](C(=O)C1)C(C)C	Menthane monoterpenoids	137.609453
Prunasin|C00844	296.1128874	-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	169.5799378
Prunasin|C00844	278.1022874	-1	[M+H-H2O]+	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	166.2352581
Prunasin|C00844	318.0948874	-1	[M+Na]+	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	173.5688619
Prunasin|C00844	313.1394874	-1	[M+NH4]+	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	172.6786465
2-Furoyl-CoA|C00845	862.1279886	-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	256.1807762
2-Furoyl-CoA|C00845	844.1173886	-1	[M+H-H2O]+	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	256.4822634
2-Furoyl-CoA|C00845	884.1099886	-1	[M+Na]+	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	255.7462037
2-Furoyl-CoA|C00845	879.1545886	-1	[M+NH4]+	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	255.8505176
3-Oxoadipate|C00846	161.0444734	-1	[M+H]+	RTGHRDFWYQHVFW-UHFFFAOYSA-N	C6H8O5	C(CC(=O)O)C(=O)CC(=O)O	Medium-chain keto acids and derivatives	135.2480733
3-Oxoadipate|C00846	143.0338734	-1	[M+H-H2O]+	RTGHRDFWYQHVFW-UHFFFAOYSA-N	C6H8O5	C(CC(=O)O)C(=O)CC(=O)O	Medium-chain keto acids and derivatives	131.2911636
3-Oxoadipate|C00846	183.0264734	-1	[M+Na]+	RTGHRDFWYQHVFW-UHFFFAOYSA-N	C6H8O5	C(CC(=O)O)C(=O)CC(=O)O	Medium-chain keto acids and derivatives	139.994203
3-Oxoadipate|C00846	178.0710734	-1	[M+NH4]+	RTGHRDFWYQHVFW-UHFFFAOYSA-N	C6H8O5	C(CC(=O)O)C(=O)CC(=O)O	Medium-chain keto acids and derivatives	138.932356
4-Pyridoxate|C00847	184.0604578	-1	[M+H]+	HXACOUQIXZGNBF-UHFFFAOYSA-N	C8H9NO4	CC1=NC=C(C(=C1O)C(=O)O)CO	Pyridinecarboxylic acids	139.0898112
4-Pyridoxate|C00847	166.0498578	-1	[M+H-H2O]+	HXACOUQIXZGNBF-UHFFFAOYSA-N	C8H9NO4	CC1=NC=C(C(=C1O)C(=O)O)CO	Pyridinecarboxylic acids	134.8226806
4-Pyridoxate|C00847	206.0424578	-1	[M+Na]+	HXACOUQIXZGNBF-UHFFFAOYSA-N	C8H9NO4	CC1=NC=C(C(=C1O)C(=O)O)CO	Pyridinecarboxylic acids	144.2103154
4-Pyridoxate|C00847	201.0870578	-1	[M+NH4]+	HXACOUQIXZGNBF-UHFFFAOYSA-N	C8H9NO4	CC1=NC=C(C(=C1O)C(=O)O)CO	Pyridinecarboxylic acids	143.0644855
6-Oxocineole|C00848	169.1223299	-1	[M+H]+	CCBAAZXPXFYPBE-UHFFFAOYSA-N	C10H16O2	CC1(C2CCC(O1)(C(=O)C2)C)C	Oxanes	135.1374244
6-Oxocineole|C00848	151.1117299	-1	[M+H-H2O]+	CCBAAZXPXFYPBE-UHFFFAOYSA-N	C10H16O2	CC1(C2CCC(O1)(C(=O)C2)C)C	Oxanes	130.7621454
6-Oxocineole|C00848	191.1043299	-1	[M+Na]+	CCBAAZXPXFYPBE-UHFFFAOYSA-N	C10H16O2	CC1(C2CCC(O1)(C(=O)C2)C)C	Oxanes	140.3915529
6-Oxocineole|C00848	186.1489299	-1	[M+NH4]+	CCBAAZXPXFYPBE-UHFFFAOYSA-N	C10H16O2	CC1(C2CCC(O1)(C(=O)C2)C)C	Oxanes	139.2154466
Ethyl acetate|C00849	89.05972956	-1	[M+H]+	XEKOWRVHYACXOJ-UHFFFAOYSA-N	C4H8O2	CCOC(=O)C	Carboxylic acid esters	123.5600416
Ethyl acetate|C00849	71.04912956	-1	[M+H-H2O]+	XEKOWRVHYACXOJ-UHFFFAOYSA-N	C4H8O2	CCOC(=O)C	Carboxylic acid esters	119.1712452
Ethyl acetate|C00849	111.0417296	-1	[M+Na]+	XEKOWRVHYACXOJ-UHFFFAOYSA-N	C4H8O2	CCOC(=O)C	Carboxylic acid esters	128.8398203
Ethyl acetate|C00849	106.0863296	-1	[M+NH4]+	XEKOWRVHYACXOJ-UHFFFAOYSA-N	C4H8O2	CCOC(=O)C	Carboxylic acid esters	127.6570599
Aryl sulfate|C00850	175.0059797	-1	[M+H]+	CTYRPMDGLDAWRQ-UHFFFAOYSA-N	C6H6O4S	C1=CC=C(C=C1)OS(=O)(=O)O	Phenylsulfates	136.9349578
Aryl sulfate|C00850	156.9953797	-1	[M+H-H2O]+	CTYRPMDGLDAWRQ-UHFFFAOYSA-N	C6H6O4S	C1=CC=C(C=C1)OS(=O)(=O)O	Phenylsulfates	132.5414425
Aryl sulfate|C00850	196.9879797	-1	[M+Na]+	CTYRPMDGLDAWRQ-UHFFFAOYSA-N	C6H6O4S	C1=CC=C(C=C1)OS(=O)(=O)O	Phenylsulfates	142.2101253
Aryl sulfate|C00850	192.0325797	-1	[M+NH4]+	CTYRPMDGLDAWRQ-UHFFFAOYSA-N	C6H6O4S	C1=CC=C(C=C1)OS(=O)(=O)O	Phenylsulfates	141.0293936
Chlorogenate|C00852	355.1023823	-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	180.9459691
Chlorogenate|C00852	337.0917823	-1	[M+H-H2O]+	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	178.0680613
Chlorogenate|C00852	377.0843823	-1	[M+Na]+	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	184.3643777
Chlorogenate|C00852	372.1289823	-1	[M+NH4]+	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	183.6028385
Cyclohexanol|C00854	101.0961151	-1	[M+H]+	HPXRVTGHNJAIIH-UHFFFAOYSA-N	C6H12O	C1CCC(CC1)O	Cyclohexanols	123.0360672
Cyclohexanol|C00854	83.0855151	-1	[M+H-H2O]+	HPXRVTGHNJAIIH-UHFFFAOYSA-N	C6H12O	C1CCC(CC1)O	Cyclohexanols	118.0974021
Cyclohexanol|C00854	123.0781151	-1	[M+Na]+	HPXRVTGHNJAIIH-UHFFFAOYSA-N	C6H12O	C1CCC(CC1)O	Cyclohexanols	128.983354
Cyclohexanol|C00854	118.1227151	-1	[M+NH4]+	HPXRVTGHNJAIIH-UHFFFAOYSA-N	C6H12O	C1CCC(CC1)O	Cyclohexanols	127.6504736
Deamino-NAD+|C00857	666.1082626	-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	231.2745574
Deamino-NAD+|C00857	648.0976626	-1	[M+H-H2O]+	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	230.5878073
Deamino-NAD+|C00857	688.0902626	-1	[M+Na]+	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	232.028578
Deamino-NAD+|C00857	683.1348626	-1	[M+NH4]+	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	231.8666566
Formononetin|C00858	269.080859	-1	[M+H]+	HKQYGTCOTHHOMP-UHFFFAOYSA-N	C16H12O4	COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O	4'-O-methylisoflavones	161.4684237
Formononetin|C00858	251.070259	-1	[M+H-H2O]+	HKQYGTCOTHHOMP-UHFFFAOYSA-N	C16H12O4	COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O	4'-O-methylisoflavones	157.5487792
Formononetin|C00858	291.062859	-1	[M+Na]+	HKQYGTCOTHHOMP-UHFFFAOYSA-N	C16H12O4	COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O	4'-O-methylisoflavones	166.160392
Formononetin|C00858	286.107459	-1	[M+NH4]+	HKQYGTCOTHHOMP-UHFFFAOYSA-N	C16H12O4	COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O	4'-O-methylisoflavones	165.111578
Gibberellin A1|C00859	349.1645887	-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	180.1903673
Gibberellin A1|C00859	331.1539887	-1	[M+H-H2O]+	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	177.4588683
Gibberellin A1|C00859	371.1465887	-1	[M+Na]+	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	183.4333094
Gibberellin A1|C00859	366.1911887	-1	[M+NH4]+	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	182.7110132
L-Histidinol|C00860	142.0975121	-1	[M+H]+	ZQISRDCJNBUVMM-YFKPBYRVSA-N	C6H11N3O	C1=C(NC=N1)C[C@@H](CO)N	Aralkylamines	131.8193839
L-Histidinol|C00860	124.0869121	-1	[M+H-H2O]+	ZQISRDCJNBUVMM-YFKPBYRVSA-N	C6H11N3O	C1=C(NC=N1)C[C@@H](CO)N	Aralkylamines	127.3443042
L-Histidinol|C00860	164.0795121	-1	[M+Na]+	ZQISRDCJNBUVMM-YFKPBYRVSA-N	C6H11N3O	C1=C(NC=N1)C[C@@H](CO)N	Aralkylamines	137.1964815
L-Histidinol|C00860	159.1241121	-1	[M+NH4]+	ZQISRDCJNBUVMM-YFKPBYRVSA-N	C6H11N3O	C1=C(NC=N1)C[C@@H](CO)N	Aralkylamines	135.9925473
L-Rhamnulose|C00861	165.0757736	-1	[M+H]+	QZNPNKJXABGCRC-FUTKDDECSA-N	C6H12O5	C[C@@H]([C@@H]([C@H](C(=O)CO)O)O)O	Fatty alcohols	137.6598714
L-Rhamnulose|C00861	147.0651736	-1	[M+H-H2O]+	QZNPNKJXABGCRC-FUTKDDECSA-N	C6H12O5	C[C@@H]([C@@H]([C@H](C(=O)CO)O)O)O	Fatty alcohols	133.7314959
L-Rhamnulose|C00861	187.0577736	-1	[M+Na]+	QZNPNKJXABGCRC-FUTKDDECSA-N	C6H12O5	C[C@@H]([C@@H]([C@H](C(=O)CO)O)O)O	Fatty alcohols	142.3704929
L-Rhamnulose|C00861	182.1023736	-1	[M+NH4]+	QZNPNKJXABGCRC-FUTKDDECSA-N	C6H12O5	C[C@@H]([C@@H]([C@H](C(=O)CO)O)O)O	Fatty alcohols	141.3167151
Methanofuran|C00862	749.2876171	-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	251.9499227
Methanofuran|C00862	731.2770171	-1	[M+H-H2O]+	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	251.9951174
Methanofuran|C00862	771.2696171	-1	[M+Na]+	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	251.8256955
Methanofuran|C00862	766.3142171	-1	[M+NH4]+	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	251.8602942
Pantothenate|C00864	220.1179728	-1	[M+H]+	GHOKWGTUZJEAQD-ZETCQYMHSA-N	C9H17NO5	CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O	Secondary alcohols	149.3939348
Pantothenate|C00864	202.1073728	-1	[M+H-H2O]+	GHOKWGTUZJEAQD-ZETCQYMHSA-N	C9H17NO5	CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O	Secondary alcohols	146.0489657
Pantothenate|C00864	242.0999728	-1	[M+Na]+	GHOKWGTUZJEAQD-ZETCQYMHSA-N	C9H17NO5	CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O	Secondary alcohols	153.3898319
Pantothenate|C00864	237.1445728	-1	[M+NH4]+	GHOKWGTUZJEAQD-ZETCQYMHSA-N	C9H17NO5	CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O	Secondary alcohols	152.4974153
2-Oxooctadecanoic acid|C00869	299.2580952	-1	[M+H]+	JUCAMRNDACLKGY-UHFFFAOYSA-N	C18H34O3	CCCCCCCCCCCCCCCCC(=O)C(=O)O	Long-chain fatty acids	184.1681388
2-Oxooctadecanoic acid|C00869	281.2474952	-1	[M+H-H2O]+	JUCAMRNDACLKGY-UHFFFAOYSA-N	C18H34O3	CCCCCCCCCCCCCCCCC(=O)C(=O)O	Long-chain fatty acids	181.281277
2-Oxooctadecanoic acid|C00869	321.2400952	-1	[M+Na]+	JUCAMRNDACLKGY-UHFFFAOYSA-N	C18H34O3	CCCCCCCCCCCCCCCCC(=O)C(=O)O	Long-chain fatty acids	187.6073392
2-Oxooctadecanoic acid|C00869	316.2846952	-1	[M+NH4]+	JUCAMRNDACLKGY-UHFFFAOYSA-N	C18H34O3	CCCCCCCCCCCCCCCCC(=O)C(=O)O	Long-chain fatty acids	186.8401701
4-Nitrophenol|C00870	140.0342431	-1	[M+H]+	BTJIUGUIPKRLHP-UHFFFAOYSA-N	C6H5NO3	C1=CC(=CC=C1[N+](=O)[O-])O	Nitrophenols	128.4012084
4-Nitrophenol|C00870	122.0236431	-1	[M+H-H2O]+	BTJIUGUIPKRLHP-UHFFFAOYSA-N	C6H5NO3	C1=CC(=CC=C1[N+](=O)[O-])O	Nitrophenols	123.7547338
4-Nitrophenol|C00870	162.0162431	-1	[M+Na]+	BTJIUGUIPKRLHP-UHFFFAOYSA-N	C6H5NO3	C1=CC(=CC=C1[N+](=O)[O-])O	Nitrophenols	133.9878631
4-Nitrophenol|C00870	157.0608431	-1	[M+NH4]+	BTJIUGUIPKRLHP-UHFFFAOYSA-N	C6H5NO3	C1=CC(=CC=C1[N+](=O)[O-])O	Nitrophenols	132.7366567
Aminomalonate|C00872	120.0291577	-1	[M+H]+	JINBYESILADKFW-UHFFFAOYSA-N	C3H5NO4	C(C(=O)O)(C(=O)O)N	Alpha amino acids	129.8153167
Aminomalonate|C00872	102.0185577	-1	[M+H-H2O]+	JINBYESILADKFW-UHFFFAOYSA-N	C3H5NO4	C(C(=O)O)(C(=O)O)N	Alpha amino acids	125.604935
Aminomalonate|C00872	142.0111577	-1	[M+Na]+	JINBYESILADKFW-UHFFFAOYSA-N	C3H5NO4	C(C(=O)O)(C(=O)O)N	Alpha amino acids	134.8738713
Aminomalonate|C00872	137.0557577	-1	[M+NH4]+	JINBYESILADKFW-UHFFFAOYSA-N	C3H5NO4	C(C(=O)O)(C(=O)O)N	Alpha amino acids	133.7413087
Coenzyme F420|C00876	774.1865962	-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	247.3460522
Coenzyme F420|C00876	756.1759962	-1	[M+H-H2O]+	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	247.3494578
Coenzyme F420|C00876	796.1685962	-1	[M+Na]+	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	247.2694662
Coenzyme F420|C00876	791.2131962	-1	[M+NH4]+	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	247.2936459
Crotonoyl-CoA|C00877	836.148724	-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	256.2120015
Crotonoyl-CoA|C00877	818.138124	-1	[M+H-H2O]+	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	256.532669
Crotonoyl-CoA|C00877	858.130724	-1	[M+Na]+	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	255.7550805
Crotonoyl-CoA|C00877	853.175324	-1	[M+NH4]+	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	255.8643316
Deoxycytidine|C00881	228.097906	-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	151.691401
Deoxycytidine|C00881	210.087306	-1	[M+H-H2O]+	CKTSBUTUHBMZGZ-SHYZEUOFSA-N	C9H13N3O4	C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO)O	Pyrimidine 2'-deoxyribonucleosides	147.7802637
Deoxycytidine|C00881	250.079906	-1	[M+Na]+	CKTSBUTUHBMZGZ-SHYZEUOFSA-N	C9H13N3O4	C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO)O	Pyrimidine 2'-deoxyribonucleosides	156.3743364
Deoxycytidine|C00881	245.124506	-1	[M+NH4]+	CKTSBUTUHBMZGZ-SHYZEUOFSA-N	C9H13N3O4	C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO)O	Pyrimidine 2'-deoxyribonucleosides	155.3274326
Dephospho-CoA|C00882	688.1561787	-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	233.9138157
Dephospho-CoA|C00882	670.1455787	-1	[M+H-H2O]+	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	233.56684
Dephospho-CoA|C00882	710.1381787	-1	[M+Na]+	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	234.2591274
Dephospho-CoA|C00882	705.1827787	-1	[M+NH4]+	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	234.1887598
Galactomannan|C00883	505.1763352	-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	211.6660535
Galactomannan|C00883	487.1657352	-1	[M+H-H2O]+	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	209.9711573
Galactomannan|C00883	527.1583352	-1	[M+Na]+	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	213.643271
Galactomannan|C00883	522.2029352	-1	[M+NH4]+	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	213.2063287
Homocarnosine|C00884	241.1295405	-1	[M+H]+	CCLQKVKJOGVQLU-QMMMGPOBSA-N	C10H16N4O3	C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)CCCN	Hybrid peptides	153.4348803
Homocarnosine|C00884	223.1189405	-1	[M+H-H2O]+	CCLQKVKJOGVQLU-QMMMGPOBSA-N	C10H16N4O3	C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)CCCN	Hybrid peptides	149.9886657
Homocarnosine|C00884	263.1115405	-1	[M+Na]+	CCLQKVKJOGVQLU-QMMMGPOBSA-N	C10H16N4O3	C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)CCCN	Hybrid peptides	157.5513054
Homocarnosine|C00884	258.1561405	-1	[M+NH4]+	CCLQKVKJOGVQLU-QMMMGPOBSA-N	C10H16N4O3	C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)CCCN	Hybrid peptides	156.6320105
Isochorismate|C00885	227.0550381	-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	150.8368568
Isochorismate|C00885	209.0444381	-1	[M+H-H2O]+	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	147.0652906
Isochorismate|C00885	249.0370381	-1	[M+Na]+	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	155.3500923
Isochorismate|C00885	244.0816381	-1	[M+NH4]+	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	154.3413791
Pentanoyl-CoA|C00888	852.1800242	-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	258.3447469
Pentanoyl-CoA|C00888	834.1694242	-1	[M+H-H2O]+	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	258.780053
Pentanoyl-CoA|C00888	874.1620242	-1	[M+Na]+	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	257.7509788
Pentanoyl-CoA|C00888	869.2066242	-1	[M+NH4]+	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	257.8907828
Pregnan-21-al|C00891	303.268266	-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	180.6863571
Pregnan-21-al|C00891	285.257666	-1	[M+H-H2O]+	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	177.7447885
Pregnan-21-al|C00891	325.250266	-1	[M+Na]+	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	184.1892328
Pregnan-21-al|C00891	320.294866	-1	[M+NH4]+	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	183.408007
Pregnan-21-ol|C00892	305.2839161	-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	180.9927602
Pregnan-21-ol|C00892	287.2733161	-1	[M+H-H2O]+	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	178.0805057
Pregnan-21-ol|C00892	327.2659161	-1	[M+Na]+	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	184.4600977
Pregnan-21-ol|C00892	322.3105161	-1	[M+NH4]+	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	183.6868594
Propenoyl-CoA|C00894	822.133074	-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	252.2681948
Propenoyl-CoA|C00894	804.122474	-1	[M+H-H2O]+	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	252.5236278
Propenoyl-CoA|C00894	844.115074	-1	[M+Na]+	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	251.889059
Propenoyl-CoA|C00894	839.159674	-1	[M+NH4]+	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	251.9809522
Tos-Lys-CH2Cl|C00896	333.1034414	-1	[M+H]+	RDFCSSHDJSZMTQ-ZDUSSCGKSA-N	C14H21ClN2O3S	CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CCCCN)C(=O)CCl	P-toluenesulfonamides	174.4296551
Tos-Lys-CH2Cl|C00896	315.0928414	-1	[M+H-H2O]+	RDFCSSHDJSZMTQ-ZDUSSCGKSA-N	C14H21ClN2O3S	CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CCCCN)C(=O)CCl	P-toluenesulfonamides	171.5795833
Tos-Lys-CH2Cl|C00896	355.0854414	-1	[M+Na]+	RDFCSSHDJSZMTQ-ZDUSSCGKSA-N	C14H21ClN2O3S	CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CCCCN)C(=O)CCl	P-toluenesulfonamides	177.8161808
Tos-Lys-CH2Cl|C00896	350.1300414	-1	[M+NH4]+	RDFCSSHDJSZMTQ-ZDUSSCGKSA-N	C14H21ClN2O3S	CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CCCCN)C(=O)CCl	P-toluenesulfonamides	177.0616292
2-Acetolactate|C00900	133.0495588	-1	[M+H]+	NMDWGEGFJUBKLB-UHFFFAOYSA-N	C5H8O4	CC(=O)C(C)(C(=O)O)O	Short-chain keto acids and derivatives	130.7231559
2-Acetolactate|C00900	115.0389588	-1	[M+H-H2O]+	NMDWGEGFJUBKLB-UHFFFAOYSA-N	C5H8O4	CC(=O)C(C)(C(=O)O)O	Short-chain keto acids and derivatives	126.6171075
2-Acetolactate|C00900	155.0315588	-1	[M+Na]+	NMDWGEGFJUBKLB-UHFFFAOYSA-N	C5H8O4	CC(=O)C(C)(C(=O)O)O	Short-chain keto acids and derivatives	135.6532455
2-Acetolactate|C00900	150.0761588	-1	[M+NH4]+	NMDWGEGFJUBKLB-UHFFFAOYSA-N	C5H8O4	CC(=O)C(C)(C(=O)O)O	Short-chain keto acids and derivatives	134.5497478
2-Oxohexanoic acid|C00902	131.0702943	-1	[M+H]+	XNIHZNNZJHYHLC-UHFFFAOYSA-N	C6H10O3	CCCCC(=O)C(=O)O	Medium-chain keto acids and derivatives	131.2636356
2-Oxohexanoic acid|C00902	113.0596943	-1	[M+H-H2O]+	XNIHZNNZJHYHLC-UHFFFAOYSA-N	C6H10O3	CCCCC(=O)C(=O)O	Medium-chain keto acids and derivatives	127.0641718
2-Oxohexanoic acid|C00902	153.0522943	-1	[M+Na]+	XNIHZNNZJHYHLC-UHFFFAOYSA-N	C6H10O3	CCCCC(=O)C(=O)O	Medium-chain keto acids and derivatives	136.3079156
2-Oxohexanoic acid|C00902	148.0968943	-1	[M+NH4]+	XNIHZNNZJHYHLC-UHFFFAOYSA-N	C6H10O3	CCCCC(=O)C(=O)O	Medium-chain keto acids and derivatives	135.1786607
Cinnamaldehyde|C00903	133.0648149	-1	[M+H]+	KJPRLNWUNMBNBZ-QPJJXVBHSA-N	C9H8O	C1=CC=C(C=C1)/C=C/C=O	Cinnamaldehydes	126.7343789
Cinnamaldehyde|C00903	115.0542149	-1	[M+H-H2O]+	KJPRLNWUNMBNBZ-QPJJXVBHSA-N	C9H8O	C1=CC=C(C=C1)/C=C/C=O	Cinnamaldehydes	121.9920679
Cinnamaldehyde|C00903	155.0468149	-1	[M+Na]+	KJPRLNWUNMBNBZ-QPJJXVBHSA-N	C9H8O	C1=CC=C(C=C1)/C=C/C=O	Cinnamaldehydes	132.4385754
Cinnamaldehyde|C00903	150.0914149	-1	[M+NH4]+	KJPRLNWUNMBNBZ-QPJJXVBHSA-N	C9H8O	C1=CC=C(C=C1)/C=C/C=O	Cinnamaldehydes	131.1608188
Citramalyl-CoA|C00904	898.149118	-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	260.2756027
Citramalyl-CoA|C00904	880.138518	-1	[M+H-H2O]+	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	260.8486144
Citramalyl-CoA|C00904	920.131118	-1	[M+Na]+	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	259.5163594
Citramalyl-CoA|C00904	915.175718	-1	[M+NH4]+	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	259.6932137
5,6-Dihydrothymine|C00906	129.0658776	-1	[M+H]+	NBAKTGXDIBVZOO-UHFFFAOYSA-N	C5H8N2O2	CC1CNC(=O)NC1=O	Hydropyrimidines	127.1063215
5,6-Dihydrothymine|C00906	111.0552776	-1	[M+H-H2O]+	NBAKTGXDIBVZOO-UHFFFAOYSA-N	C5H8N2O2	CC1CNC(=O)NC1=O	Hydropyrimidines	122.3920618
5,6-Dihydrothymine|C00906	151.0478776	-1	[M+Na]+	NBAKTGXDIBVZOO-UHFFFAOYSA-N	C5H8N2O2	CC1CNC(=O)NC1=O	Hydropyrimidines	132.7767364
5,6-Dihydrothymine|C00906	146.0924776	-1	[M+NH4]+	NBAKTGXDIBVZOO-UHFFFAOYSA-N	C5H8N2O2	CC1CNC(=O)NC1=O	Hydropyrimidines	131.5065513
Gentamicin C1a|C00908	450.2922489	-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	208.8287819
Gentamicin C1a|C00908	432.2816489	-1	[M+H-H2O]+	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	206.9417173
Gentamicin C1a|C00908	472.2742489	-1	[M+Na]+	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	211.0414928
Gentamicin C1a|C00908	467.3188489	-1	[M+NH4]+	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	210.5513794
Leukotriene A4|C00909	319.2267951	-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	187.0672885
Leukotriene A4|C00909	301.2161951	-1	[M+H-H2O]+	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	184.1123847
Leukotriene A4|C00909	341.2087951	-1	[M+Na]+	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	190.5877534
Leukotriene A4|C00909	336.2533951	-1	[M+NH4]+	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	189.8024357
3-Methyladenine|C00913	150.0774453	-1	[M+H]+	FSASIHFSFGAIJM-UHFFFAOYSA-N	C6H7N5	CN1C=NC(=C2C1=NC=N2)N	6-aminopurines	132.2729973
3-Methyladenine|C00913	132.0668453	-1	[M+H-H2O]+	FSASIHFSFGAIJM-UHFFFAOYSA-N	C6H7N5	CN1C=NC(=C2C1=NC=N2)N	6-aminopurines	127.6371933
3-Methyladenine|C00913	172.0594453	-1	[M+Na]+	FSASIHFSFGAIJM-UHFFFAOYSA-N	C6H7N5	CN1C=NC(=C2C1=NC=N2)N	6-aminopurines	137.8458777
3-Methyladenine|C00913	167.1040453	-1	[M+NH4]+	FSASIHFSFGAIJM-UHFFFAOYSA-N	C6H7N5	CN1C=NC(=C2C1=NC=N2)N	6-aminopurines	136.5978474
Benzyl viologen|C00915	339.1855989	-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	184.5681954
Benzyl viologen|C00915	321.1749989	-1	[M+H-H2O]+	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	181.7154247
Benzyl viologen|C00915	361.1675989	-1	[M+Na]+	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	187.9586214
Benzyl viologen|C00915	356.2121989	-1	[M+NH4]+	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	187.2031322
Cephalosporin C|C00916	416.1122358	-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	187.2941481
Cephalosporin C|C00916	398.1016358	-1	[M+H-H2O]+	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	185.2372015
Cephalosporin C|C00916	438.0942358	-1	[M+Na]+	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	189.7138013
Cephalosporin C|C00916	433.1388358	-1	[M+NH4]+	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	189.1770809
Chloramphenicol|C00918	323.0196269	-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	166.098399
Chloramphenicol|C00918	305.0090269	-1	[M+H-H2O]+	WIIZWVCIJKGZOK-RKDXNWHRSA-N	C11H12Cl2N2O5	C1=CC(=CC=C1[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]	Nitrobenzenes	163.0544965
Chloramphenicol|C00918	345.0016269	-1	[M+Na]+	WIIZWVCIJKGZOK-RKDXNWHRSA-N	C11H12Cl2N2O5	C1=CC(=CC=C1[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]	Nitrobenzenes	169.7208127
Chloramphenicol|C00918	340.0462269	-1	[M+NH4]+	WIIZWVCIJKGZOK-RKDXNWHRSA-N	C11H12Cl2N2O5	C1=CC(=CC=C1[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]	Nitrobenzenes	168.9131553
Choline sulfate|C00919	184.063829	-1	[M+H]+	WXCQAWGXWVRCGP-UHFFFAOYSA-N	C5H13NO4S	C[N+](C)(C)CCOS(=O)(=O)[O-]	Sulfuric acid monoesters	137.6988215
Choline sulfate|C00919	166.053229	-1	[M+H-H2O]+	WXCQAWGXWVRCGP-UHFFFAOYSA-N	C5H13NO4S	C[N+](C)(C)CCOS(=O)(=O)[O-]	Sulfuric acid monoesters	134.0652754
Choline sulfate|C00919	206.045829	-1	[M+Na]+	WXCQAWGXWVRCGP-UHFFFAOYSA-N	C5H13NO4S	C[N+](C)(C)CCOS(=O)(=O)[O-]	Sulfuric acid monoesters	142.0496374
Choline sulfate|C00919	201.090429	-1	[M+NH4]+	WXCQAWGXWVRCGP-UHFFFAOYSA-N	C5H13NO4S	C[N+](C)(C)CCOS(=O)(=O)[O-]	Sulfuric acid monoesters	141.0769599
CoA-glutathione|C00920	1073.190666	-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	286.3522766
CoA-glutathione|C00920	1055.180066	-1	[M+H-H2O]+	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	287.4134895
CoA-glutathione|C00920	1095.172666	-1	[M+Na]+	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	285.0137616
CoA-glutathione|C00920	1090.217266	-1	[M+NH4]+	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	285.3196024
Dihydropteroate|C00921	315.1200384	-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	172.4281841
Dihydropteroate|C00921	297.1094384	-1	[M+H-H2O]+	WBFYVDCHGVNRBH-UHFFFAOYSA-N	C14H14N6O3	C1C(=NC2=C(N1)NC(=NC2=O)N)CNC3=CC=C(C=C3)C(=O)O	Pterins and derivatives	169.2068482
Dihydropteroate|C00921	337.1020384	-1	[M+Na]+	WBFYVDCHGVNRBH-UHFFFAOYSA-N	C14H14N6O3	C1C(=NC2=C(N1)NC(=NC2=O)N)CNC3=CC=C(C=C3)C(=O)O	Pterins and derivatives	176.2665318
Dihydropteroate|C00921	332.1466384	-1	[M+NH4]+	WBFYVDCHGVNRBH-UHFFFAOYSA-N	C14H14N6O3	C1C(=NC2=C(N1)NC(=NC2=O)N)CNC3=CC=C(C=C3)C(=O)O	Pterins and derivatives	175.4102604
2,3-Dimethylmaleate|C00922	145.0495588	-1	[M+H]+	CGBYBGVMDAPUIH-ARJAWSKDSA-N	C6H8O4	C/C(=C(\C)/C(=O)O)/C(=O)O	Methyl-branched fatty acids	132.7532935
2,3-Dimethylmaleate|C00922	127.0389588	-1	[M+H-H2O]+	CGBYBGVMDAPUIH-ARJAWSKDSA-N	C6H8O4	C/C(=C(\C)/C(=O)O)/C(=O)O	Methyl-branched fatty acids	128.7368765
2,3-Dimethylmaleate|C00922	167.0315588	-1	[M+Na]+	CGBYBGVMDAPUIH-ARJAWSKDSA-N	C6H8O4	C/C(=C(\C)/C(=O)O)/C(=O)O	Methyl-branched fatty acids	137.5730017
2,3-Dimethylmaleate|C00922	162.0761588	-1	[M+NH4]+	CGBYBGVMDAPUIH-ARJAWSKDSA-N	C6H8O4	C/C(=C(\C)/C(=O)O)/C(=O)O	Methyl-branched fatty acids	136.4944792
Isonocardicin A|C00927	501.1616285	-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	208.927133
Isonocardicin A|C00927	483.1510285	-1	[M+H-H2O]+	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	207.3231642
Isonocardicin A|C00927	523.1436285	-1	[M+Na]+	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	210.7945136
Isonocardicin A|C00927	518.1882285	-1	[M+NH4]+	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	210.382221
Mercaptoethanol|C00928	79.02123586	-1	[M+H]+	DGVVWUTYPXICAM-UHFFFAOYSA-N	C2H6OS	C(CS)O	Alkylthiols	123.0712771
Mercaptoethanol|C00928	61.01063586	-1	[M+H-H2O]+	DGVVWUTYPXICAM-UHFFFAOYSA-N	C2H6OS	C(CS)O	Alkylthiols	118.654555
Mercaptoethanol|C00928	101.0032359	-1	[M+Na]+	DGVVWUTYPXICAM-UHFFFAOYSA-N	C2H6OS	C(CS)O	Alkylthiols	128.3877174
Mercaptoethanol|C00928	96.04783586	-1	[M+NH4]+	DGVVWUTYPXICAM-UHFFFAOYSA-N	C2H6OS	C(CS)O	Alkylthiols	127.1964462
Porphobilinogen|C00931	227.102657	-1	[M+H]+	QSHWIQZFGQKFMA-UHFFFAOYSA-N	C10H14N2O4	C1=C(C(=C(N1)CN)CC(=O)O)CCC(=O)O	Aralkylamines	150.3298388
Porphobilinogen|C00931	209.092057	-1	[M+H-H2O]+	QSHWIQZFGQKFMA-UHFFFAOYSA-N	C10H14N2O4	C1=C(C(=C(N1)CN)CC(=O)O)CCC(=O)O	Aralkylamines	146.6279974
Porphobilinogen|C00931	249.084657	-1	[M+Na]+	QSHWIQZFGQKFMA-UHFFFAOYSA-N	C10H14N2O4	C1=C(C(=C(N1)CN)CC(=O)O)CCC(=O)O	Aralkylamines	154.7586645
Porphobilinogen|C00931	244.129257	-1	[M+NH4]+	QSHWIQZFGQKFMA-UHFFFAOYSA-N	C10H14N2O4	C1=C(C(=C(N1)CN)CC(=O)O)CCC(=O)O	Aralkylamines	153.7689121
Sinapine|C00933	311.1727481	-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	173.5217975
Sinapine|C00933	293.1621481	-1	[M+H-H2O]+	HUJXHFRXWWGYQH-UHFFFAOYSA-O	C16H24NO5	C[N+](C)(C)CCOC(=O)/C=C/C1=CC(=C(C(=C1)OC)O)OC	Coumaric acids and derivatives	170.582316
Sinapine|C00933	333.1547481	-1	[M+Na]+	HUJXHFRXWWGYQH-UHFFFAOYSA-O	C16H24NO5	C[N+](C)(C)CCOC(=O)/C=C/C1=CC(=C(C(=C1)OC)O)OC	Coumaric acids and derivatives	177.0205321
Sinapine|C00933	328.1993481	-1	[M+NH4]+	HUJXHFRXWWGYQH-UHFFFAOYSA-O	C16H24NO5	C[N+](C)(C)CCOC(=O)/C=C/C1=CC(=C(C(=C1)OC)O)OC	Coumaric acids and derivatives	176.2403924
2-Aminoadenosine|C00939	283.114953	-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	164.7941507
2-Aminoadenosine|C00939	265.104353	-1	[M+H-H2O]+	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	161.313465
2-Aminoadenosine|C00939	305.096953	-1	[M+Na]+	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	168.9494056
2-Aminoadenosine|C00939	300.141553	-1	[M+NH4]+	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	168.021666
2-Oxoglutaramate|C00940	146.0448078	-1	[M+H]+	COJBGNAUUSNXHX-UHFFFAOYSA-N	C5H7NO4	C(CC(=O)N)C(=O)C(=O)O	Short-chain keto acids and derivatives	132.5582095
2-Oxoglutaramate|C00940	128.0342078	-1	[M+H-H2O]+	COJBGNAUUSNXHX-UHFFFAOYSA-N	C5H7NO4	C(CC(=O)N)C(=O)C(=O)O	Short-chain keto acids and derivatives	128.504249
2-Oxoglutaramate|C00940	168.0268078	-1	[M+Na]+	COJBGNAUUSNXHX-UHFFFAOYSA-N	C5H7NO4	C(CC(=O)N)C(=O)C(=O)O	Short-chain keto acids and derivatives	137.4237511
2-Oxoglutaramate|C00940	163.0714078	-1	[M+NH4]+	COJBGNAUUSNXHX-UHFFFAOYSA-N	C5H7NO4	C(CC(=O)N)C(=O)C(=O)O	Short-chain keto acids and derivatives	136.3348959
3',5'-Cyclic CMP|C00941	306.0485865	-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	167.7124279
3',5'-Cyclic CMP|C00941	288.0379865	-1	[M+H-H2O]+	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	164.2986163
3',5'-Cyclic CMP|C00941	328.0305865	-1	[M+Na]+	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	171.785047
3',5'-Cyclic CMP|C00941	323.0751865	-1	[M+NH4]+	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	170.8760303
3',5'-Cyclic GMP|C00942	346.0547345	-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	175.3506708
3',5'-Cyclic GMP|C00942	328.0441345	-1	[M+H-H2O]+	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	172.2254714
3',5'-Cyclic GMP|C00942	368.0367345	-1	[M+Na]+	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	179.0703074
3',5'-Cyclic GMP|C00942	363.0813345	-1	[M+NH4]+	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	178.2409249
3',5'-Cyclic IMP|C00943	331.0438354	-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	172.3237801
3',5'-Cyclic IMP|C00943	313.0332354	-1	[M+H-H2O]+	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	169.063091
3',5'-Cyclic IMP|C00943	353.0258354	-1	[M+Na]+	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	176.2090799
3',5'-Cyclic IMP|C00943	348.0704354	-1	[M+NH4]+	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	175.3423272
3-Dehydroquinate|C00944	191.0550381	-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	141.449574
3-Dehydroquinate|C00944	173.0444381	-1	[M+H-H2O]+	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	137.3719435
3-Dehydroquinate|C00944	213.0370381	-1	[M+Na]+	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	146.3381648
3-Dehydroquinate|C00944	208.0816381	-1	[M+NH4]+	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	145.2446712
Adenosine 2'-phosphate|C00946	348.0703845	-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	176.1893293
Adenosine 2'-phosphate|C00946	330.0597845	-1	[M+H-H2O]+	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	173.1731527
Adenosine 2'-phosphate|C00946	370.0523845	-1	[M+Na]+	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	179.7759244
Adenosine 2'-phosphate|C00946	365.0969845	-1	[M+NH4]+	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	178.9765291
Estradiol-17beta|C00951	273.1849302	-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	168.8753976
Estradiol-17beta|C00951	255.1743302	-1	[M+H-H2O]+	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	165.4676208
Estradiol-17beta|C00951	295.1669302	-1	[M+Na]+	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	172.9441569
Estradiol-17beta|C00951	290.2115302	-1	[M+NH4]+	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	172.0356757
Indole-3-acetate|C00954	176.0706286	-1	[M+H]+	SEOVTRFCIGRIMH-UHFFFAOYSA-N	C10H9NO2	C1=CC=C2C(=C1)C(=CN2)CC(=O)O	Indole-3-acetic acid derivatives	137.4634039
Indole-3-acetate|C00954	158.0600286	-1	[M+H-H2O]+	SEOVTRFCIGRIMH-UHFFFAOYSA-N	C10H9NO2	C1=CC=C2C(=C1)C(=CN2)CC(=O)O	Indole-3-acetic acid derivatives	133.0323495
Indole-3-acetate|C00954	198.0526286	-1	[M+Na]+	SEOVTRFCIGRIMH-UHFFFAOYSA-N	C10H9NO2	C1=CC=C2C(=C1)C(=CN2)CC(=O)O	Indole-3-acetic acid derivatives	142.7842428
Indole-3-acetate|C00954	193.0972286	-1	[M+NH4]+	SEOVTRFCIGRIMH-UHFFFAOYSA-N	C10H9NO2	C1=CC=C2C(=C1)C(=CN2)CC(=O)O	Indole-3-acetic acid derivatives	141.5932298
Indole-3-ethanol|C00955	162.0913641	-1	[M+H]+	MBBOMCVGYCRMEA-UHFFFAOYSA-N	C10H11NO	C1=CC=C2C(=C1)C(=CN2)CCO	3-alkylindoles	134.8632579
Indole-3-ethanol|C00955	144.0807641	-1	[M+H-H2O]+	MBBOMCVGYCRMEA-UHFFFAOYSA-N	C10H11NO	C1=CC=C2C(=C1)C(=CN2)CCO	3-alkylindoles	130.3153457
Indole-3-ethanol|C00955	184.0733641	-1	[M+Na]+	MBBOMCVGYCRMEA-UHFFFAOYSA-N	C10H11NO	C1=CC=C2C(=C1)C(=CN2)CCO	3-alkylindoles	140.3277469
Indole-3-ethanol|C00955	179.1179641	-1	[M+NH4]+	MBBOMCVGYCRMEA-UHFFFAOYSA-N	C10H11NO	C1=CC=C2C(=C1)C(=CN2)CCO	3-alkylindoles	139.1042559
L-2-Aminoadipate|C00956	162.0761079	-1	[M+H]+	OYIFNHCXNCRBQI-BYPYZUCNSA-N	C6H11NO4	C(C[C@@H](C(=O)O)N)CC(=O)O	L-alpha-amino acids	136.4013832
L-2-Aminoadipate|C00956	144.0655079	-1	[M+H-H2O]+	OYIFNHCXNCRBQI-BYPYZUCNSA-N	C6H11NO4	C(C[C@@H](C(=O)O)N)CC(=O)O	L-alpha-amino acids	132.4848891
L-2-Aminoadipate|C00956	184.0581079	-1	[M+Na]+	OYIFNHCXNCRBQI-BYPYZUCNSA-N	C6H11NO4	C(C[C@@H](C(=O)O)N)CC(=O)O	L-alpha-amino acids	141.0979492
L-2-Aminoadipate|C00956	179.1027079	-1	[M+NH4]+	OYIFNHCXNCRBQI-BYPYZUCNSA-N	C6H11NO4	C(C[C@@H](C(=O)O)N)CC(=O)O	L-alpha-amino acids	140.0472971
Mercaptopyruvate|C00957	120.995415	-1	[M+H]+	OJOLFAIGOXZBCI-UHFFFAOYSA-N	C3H4O3S	C(C(=O)C(=O)O)S	Alpha-keto acids and derivatives	128.5901142
Mercaptopyruvate|C00957	102.984815	-1	[M+H-H2O]+	OJOLFAIGOXZBCI-UHFFFAOYSA-N	C3H4O3S	C(C(=O)C(=O)O)S	Alpha-keto acids and derivatives	124.380776
Mercaptopyruvate|C00957	142.977415	-1	[M+Na]+	OJOLFAIGOXZBCI-UHFFFAOYSA-N	C3H4O3S	C(C(=O)C(=O)O)S	Alpha-keto acids and derivatives	133.6477555
Mercaptopyruvate|C00957	138.022015	-1	[M+NH4]+	OJOLFAIGOXZBCI-UHFFFAOYSA-N	C3H4O3S	C(C(=O)C(=O)O)S	Alpha-keto acids and derivatives	132.5153642
Prostaglandin B1|C00959	337.2373598	-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	189.664711
Prostaglandin B1|C00959	319.2267598	-1	[M+H-H2O]+	YBHMPNRDOVPQIN-VSOYFRJCSA-N	C20H32O4	CCCCC[C@@H](/C=C/C1=C(C(=O)CC1)CCCCCCC(=O)O)O	Prostaglandins and related compounds	186.9320988
Prostaglandin B1|C00959	359.2193598	-1	[M+Na]+	YBHMPNRDOVPQIN-VSOYFRJCSA-N	C20H32O4	CCCCC[C@@H](/C=C/C1=C(C(=O)CC1)CCCCCCC(=O)O)O	Prostaglandins and related compounds	192.9122863
Prostaglandin B1|C00959	354.2639598	-1	[M+NH4]+	YBHMPNRDOVPQIN-VSOYFRJCSA-N	C20H32O4	CCCCC[C@@H](/C=C/C1=C(C(=O)CC1)CCCCCCC(=O)O)O	Prostaglandins and related compounds	192.1886322
Sterigmatocystin|C00961	325.0706882	-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	174.0164095
Sterigmatocystin|C00961	307.0600882	-1	[M+H-H2O]+	UTSVPXMQSFGQTM-DCXZOGHSSA-N	C18H12O6	COC1=C2C(=C3[C@@H]4C=CO[C@@H]4OC3=C1)OC5=C(C2=O)C(=CC=C5)O	Sterigmatocystins	170.4781625
Sterigmatocystin|C00961	347.0526882	-1	[M+Na]+	UTSVPXMQSFGQTM-DCXZOGHSSA-N	C18H12O6	COC1=C2C(=C3[C@@H]4C=CO[C@@H]4OC3=C1)OC5=C(C2=O)C(=CC=C5)O	Sterigmatocystins	178.2414636
Sterigmatocystin|C00961	342.0972882	-1	[M+NH4]+	UTSVPXMQSFGQTM-DCXZOGHSSA-N	C18H12O6	COC1=C2C(=C3[C@@H]4C=CO[C@@H]4OC3=C1)OC5=C(C2=O)C(=CC=C5)O	Sterigmatocystins	177.2980303
(-)-trans-Carveol|C00964	153.1274153	-1	[M+H]+	BAVONGHXFVOKBV-ZJUUUORDSA-N	C10H16O	CC1=CC[C@H](C[C@@H]1O)C(=C)C	Menthane monoterpenoids	133.5515349
(-)-trans-Carveol|C00964	135.1168153	-1	[M+H-H2O]+	BAVONGHXFVOKBV-ZJUUUORDSA-N	C10H16O	CC1=CC[C@H](C[C@@H]1O)C(=C)C	Menthane monoterpenoids	129.0683313
(-)-trans-Carveol|C00964	175.1094153	-1	[M+Na]+	BAVONGHXFVOKBV-ZJUUUORDSA-N	C10H16O	CC1=CC[C@H](C[C@@H]1O)C(=C)C	Menthane monoterpenoids	138.9382052
(-)-trans-Carveol|C00964	170.1540153	-1	[M+NH4]+	BAVONGHXFVOKBV-ZJUUUORDSA-N	C10H16O	CC1=CC[C@H](C[C@@H]1O)C(=C)C	Menthane monoterpenoids	137.7321448
2-Dehydropantoate|C00966	147.0652089	-1	[M+H]+	PKVVTUWHANFMQC-UHFFFAOYSA-N	C6H10O4	CC(C)(CO)C(=O)C(=O)O	Short-chain keto acids and derivatives	132.6004799
2-Dehydropantoate|C00966	129.0546089	-1	[M+H-H2O]+	PKVVTUWHANFMQC-UHFFFAOYSA-N	C6H10O4	CC(C)(CO)C(=O)C(=O)O	Short-chain keto acids and derivatives	128.618883
2-Dehydropantoate|C00966	169.0472089	-1	[M+Na]+	PKVVTUWHANFMQC-UHFFFAOYSA-N	C6H10O4	CC(C)(CO)C(=O)C(=O)O	Short-chain keto acids and derivatives	137.3776181
2-Dehydropantoate|C00966	164.0918089	-1	[M+NH4]+	PKVVTUWHANFMQC-UHFFFAOYSA-N	C6H10O4	CC(C)(CO)C(=O)C(=O)O	Short-chain keto acids and derivatives	136.3086982
3',5'-Cyclic dAMP|C00968	314.0649052	-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	170.1730494
3',5'-Cyclic dAMP|C00968	296.0543052	-1	[M+H-H2O]+	MKMZAENVDZADSW-RRKCRQDMSA-N	C10H12N5O5P	C1[C@H]2[C@@H](COP(=O)(O2)O)O[C@H]1N3C=NC4=C3N=CN=C4N	6-aminopurines	166.8180276
3',5'-Cyclic dAMP|C00968	336.0469052	-1	[M+Na]+	MKMZAENVDZADSW-RRKCRQDMSA-N	C10H12N5O5P	C1[C@H]2[C@@H](COP(=O)(O2)O)O[C@H]1N3C=NC4=C3N=CN=C4N	6-aminopurines	174.1740881
3',5'-Cyclic dAMP|C00968	331.0915052	-1	[M+NH4]+	MKMZAENVDZADSW-RRKCRQDMSA-N	C10H12N5O5P	C1[C@H]2[C@@H](COP(=O)(O2)O)O[C@H]1N3C=NC4=C3N=CN=C4N	6-aminopurines	173.2811894
3-Hydroxypropanal|C00969	75.04407948	-1	[M+H]+	AKXKFZDCRYJKTF-UHFFFAOYSA-N	C3H6O2	C(CO)C=O	Alpha-hydrogen aldehydes	122.5842293
3-Hydroxypropanal|C00969	57.03347948	-1	[M+H-H2O]+	AKXKFZDCRYJKTF-UHFFFAOYSA-N	C3H6O2	C(CO)C=O	Alpha-hydrogen aldehydes	118.1144368
3-Hydroxypropanal|C00969	97.02607948	-1	[M+Na]+	AKXKFZDCRYJKTF-UHFFFAOYSA-N	C3H6O2	C(CO)C=O	Alpha-hydrogen aldehydes	127.9645022
3-Hydroxypropanal|C00969	92.07067948	-1	[M+NH4]+	AKXKFZDCRYJKTF-UHFFFAOYSA-N	C3H6O2	C(CO)C=O	Alpha-hydrogen aldehydes	126.7589328
4-Pyridoxolactone|C00971	166.0498931	-1	[M+H]+	HHPDVQLBYQFYFA-UHFFFAOYSA-N	C8H7NO3	CC1=NC=C2COC(=O)C2=C1O	Pyridinecarboxylic acids	133.2079596
4-Pyridoxolactone|C00971	148.0392931	-1	[M+H-H2O]+	HHPDVQLBYQFYFA-UHFFFAOYSA-N	C8H7NO3	CC1=NC=C2COC(=O)C2=C1O	Pyridinecarboxylic acids	128.5989009
4-Pyridoxolactone|C00971	188.0318931	-1	[M+Na]+	HHPDVQLBYQFYFA-UHFFFAOYSA-N	C8H7NO3	CC1=NC=C2COC(=O)C2=C1O	Pyridinecarboxylic acids	138.7470689
4-Pyridoxolactone|C00971	183.0764931	-1	[M+NH4]+	HHPDVQLBYQFYFA-UHFFFAOYSA-N	C8H7NO3	CC1=NC=C2COC(=O)C2=C1O	Pyridinecarboxylic acids	137.506758
Dihydrokaempferol|C00974	289.0706882	-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	167.2025687
Dihydrokaempferol|C00974	271.0600882	-1	[M+H-H2O]+	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	163.473349
Dihydrokaempferol|C00974	311.0526882	-1	[M+Na]+	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	171.6611464
Dihydrokaempferol|C00974	306.0972882	-1	[M+NH4]+	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	170.6650342
Dihydroxyfumarate|C00975	149.0080879	-1	[M+H]+	BZCOSCNPHJNQBP-OWOJBTEDSA-N	C4H4O6	C(=C(/C(=O)O)\O)(\C(=O)O)/O	Hydroxy fatty acids	133.484456
Dihydroxyfumarate|C00975	130.9974879	-1	[M+H-H2O]+	BZCOSCNPHJNQBP-OWOJBTEDSA-N	C4H4O6	C(=C(/C(=O)O)\O)(\C(=O)O)/O	Hydroxy fatty acids	129.4021418
Dihydroxyfumarate|C00975	170.9900879	-1	[M+Na]+	BZCOSCNPHJNQBP-OWOJBTEDSA-N	C4H4O6	C(=C(/C(=O)O)\O)(\C(=O)O)/O	Hydroxy fatty acids	138.3843599
Dihydroxyfumarate|C00975	166.0346879	-1	[M+NH4]+	BZCOSCNPHJNQBP-OWOJBTEDSA-N	C4H4O6	C(=C(/C(=O)O)\O)(\C(=O)O)/O	Hydroxy fatty acids	137.2877823
GDP-D-mannuronate|C00976	620.0637177	-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	221.4380996
GDP-D-mannuronate|C00976	602.0531177	-1	[M+H-H2O]+	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	220.3004034
GDP-D-mannuronate|C00976	642.0457177	-1	[M+Na]+	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	222.7372182
GDP-D-mannuronate|C00976	637.0903177	-1	[M+NH4]+	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	222.4529328
L-Tryptophanamide|C00977	204.1131621	-1	[M+H]+	JLSKPBDKNIXMBS-VIFPVBQESA-N	C11H13N3O	C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N)N	Tryptamines and derivatives	146.5394725
L-Tryptophanamide|C00977	186.1025621	-1	[M+H-H2O]+	JLSKPBDKNIXMBS-VIFPVBQESA-N	C11H13N3O	C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N)N	Tryptamines and derivatives	142.4263459
L-Tryptophanamide|C00977	226.0951621	-1	[M+Na]+	JLSKPBDKNIXMBS-VIFPVBQESA-N	C11H13N3O	C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N)N	Tryptamines and derivatives	151.4705131
L-Tryptophanamide|C00977	221.1397621	-1	[M+NH4]+	JLSKPBDKNIXMBS-VIFPVBQESA-N	C11H13N3O	C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N)N	Tryptamines and derivatives	150.3675333
N-Acetylserotonin|C00978	219.1128278	-1	[M+H]+	MVAWJSIDNICKHF-UHFFFAOYSA-N	C12H14N2O2	CC(=O)NCCC1=CNC2=C1C=C(C=C2)O	Hydroxyindoles	148.9979029
N-Acetylserotonin|C00978	201.1022278	-1	[M+H-H2O]+	MVAWJSIDNICKHF-UHFFFAOYSA-N	C12H14N2O2	CC(=O)NCCC1=CNC2=C1C=C(C=C2)O	Hydroxyindoles	145.0341354
N-Acetylserotonin|C00978	241.0948278	-1	[M+Na]+	MVAWJSIDNICKHF-UHFFFAOYSA-N	C12H14N2O2	CC(=O)NCCC1=CNC2=C1C=C(C=C2)O	Hydroxyindoles	153.7460393
N-Acetylserotonin|C00978	236.1394278	-1	[M+NH4]+	MVAWJSIDNICKHF-UHFFFAOYSA-N	C12H14N2O2	CC(=O)NCCC1=CNC2=C1C=C(C=C2)O	Hydroxyindoles	152.684346
O-Acetyl-L-serine|C00979	148.0604578	-1	[M+H]+	VZXPDPZARILFQX-BYPYZUCNSA-N	C5H9NO4	CC(=O)OC[C@@H](C(=O)O)N	L-alpha-amino acids	134.0320393
O-Acetyl-L-serine|C00979	130.0498578	-1	[M+H-H2O]+	VZXPDPZARILFQX-BYPYZUCNSA-N	C5H9NO4	CC(=O)OC[C@@H](C(=O)O)N	L-alpha-amino acids	130.0670558
O-Acetyl-L-serine|C00979	170.0424578	-1	[M+Na]+	VZXPDPZARILFQX-BYPYZUCNSA-N	C5H9NO4	CC(=O)OC[C@@H](C(=O)O)N	L-alpha-amino acids	138.7887686
O-Acetyl-L-serine|C00979	165.0870578	-1	[M+NH4]+	VZXPDPZARILFQX-BYPYZUCNSA-N	C5H9NO4	CC(=O)OC[C@@H](C(=O)O)N	L-alpha-amino acids	137.7244618
Renilla luciferin|C00982	408.1706771	-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	199.0620886
Renilla luciferin|C00982	390.1600771	-1	[M+H-H2O]+	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	196.5281419
Renilla luciferin|C00982	430.1526771	-1	[M+Na]+	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	202.0624
Renilla luciferin|C00982	425.1972771	-1	[M+NH4]+	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	201.394938
1,3-Diaminopropane|C00986	75.0916984	-1	[M+H]+	XFNJVJPLKCPIBV-UHFFFAOYSA-N	C3H10N2	C(CN)CN	Monoalkylamines	121.6008071
1,3-Diaminopropane|C00986	57.0810984	-1	[M+H-H2O]+	XFNJVJPLKCPIBV-UHFFFAOYSA-N	C3H10N2	C(CN)CN	Monoalkylamines	117.1612034
1,3-Diaminopropane|C00986	97.0736984	-1	[M+Na]+	XFNJVJPLKCPIBV-UHFFFAOYSA-N	C3H10N2	C(CN)CN	Monoalkylamines	126.9442124
1,3-Diaminopropane|C00986	92.1182984	-1	[M+NH4]+	XFNJVJPLKCPIBV-UHFFFAOYSA-N	C3H10N2	C(CN)CN	Monoalkylamines	125.7469556
2-Phosphoglycolate|C00988	156.9896746	-1	[M+H]+	ASCFNMCAHFUBCO-UHFFFAOYSA-N	C2H5O6P	C(C(=O)O)OP(=O)(O)O	Monoalkyl phosphates	134.8633896
2-Phosphoglycolate|C00988	138.9790746	-1	[M+H-H2O]+	ASCFNMCAHFUBCO-UHFFFAOYSA-N	C2H5O6P	C(C(=O)O)OP(=O)(O)O	Monoalkyl phosphates	130.8718895
2-Phosphoglycolate|C00988	178.9716746	-1	[M+Na]+	ASCFNMCAHFUBCO-UHFFFAOYSA-N	C2H5O6P	C(C(=O)O)OP(=O)(O)O	Monoalkyl phosphates	139.652357
2-Phosphoglycolate|C00988	174.0162746	-1	[M+NH4]+	ASCFNMCAHFUBCO-UHFFFAOYSA-N	C2H5O6P	C(C(=O)O)OP(=O)(O)O	Monoalkyl phosphates	138.5807949
4-Hydroxybutanoic acid|C00989	105.0546442	-1	[M+H]+	SJZRECIVHVDYJC-UHFFFAOYSA-N	C4H8O3	C(CC(=O)O)CO	Hydroxy fatty acids	125.9218349
4-Hydroxybutanoic acid|C00989	87.0440442	-1	[M+H-H2O]+	SJZRECIVHVDYJC-UHFFFAOYSA-N	C4H8O3	C(CC(=O)O)CO	Hydroxy fatty acids	121.6284503
4-Hydroxybutanoic acid|C00989	127.0366442	-1	[M+Na]+	SJZRECIVHVDYJC-UHFFFAOYSA-N	C4H8O3	C(CC(=O)O)CO	Hydroxy fatty acids	131.0832949
4-Hydroxybutanoic acid|C00989	122.0812442	-1	[M+NH4]+	SJZRECIVHVDYJC-UHFFFAOYSA-N	C4H8O3	C(CC(=O)O)CO	Hydroxy fatty acids	129.9273834
5-Aminopentanamide|C00990	117.1022631	-1	[M+H]+	OTIAVLWNTIXJDO-UHFFFAOYSA-N	C5H12N2O	C(CCN)CC(=O)N	Delta amino acids and derivatives	127.1393977
5-Aminopentanamide|C00990	99.0916631	-1	[M+H-H2O]+	OTIAVLWNTIXJDO-UHFFFAOYSA-N	C5H12N2O	C(CCN)CC(=O)N	Delta amino acids and derivatives	122.9501149
5-Aminopentanamide|C00990	139.0842631	-1	[M+Na]+	OTIAVLWNTIXJDO-UHFFFAOYSA-N	C5H12N2O	C(CCN)CC(=O)N	Delta amino acids and derivatives	132.1726127
5-Aminopentanamide|C00990	134.1288631	-1	[M+NH4]+	OTIAVLWNTIXJDO-UHFFFAOYSA-N	C5H12N2O	C(CCN)CC(=O)N	Delta amino acids and derivatives	131.0457225
D-Alanyl-D-alanine|C00993	161.0920923	-1	[M+H]+	DEFJQIDDEAULHB-QWWZWVQMSA-N	C6H12N2O3	C[C@H](C(=O)N[C@H](C)C(=O)O)N	Dipeptides	137.1697508
D-Alanyl-D-alanine|C00993	143.0814923	-1	[M+H-H2O]+	DEFJQIDDEAULHB-QWWZWVQMSA-N	C6H12N2O3	C[C@H](C(=O)N[C@H](C)C(=O)O)N	Dipeptides	133.3844297
D-Alanyl-D-alanine|C00993	183.0740923	-1	[M+Na]+	DEFJQIDDEAULHB-QWWZWVQMSA-N	C6H12N2O3	C[C@H](C(=O)N[C@H](C)C(=O)O)N	Dipeptides	141.7061205
D-Alanyl-D-alanine|C00993	178.1186923	-1	[M+NH4]+	DEFJQIDDEAULHB-QWWZWVQMSA-N	C6H12N2O3	C[C@H](C(=O)N[C@H](C)C(=O)O)N	Dipeptides	140.6915886
D-Prephenyllactate|C00994	299.0761675	-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	166.225386
D-Prephenyllactate|C00994	281.0655675	-1	[M+H-H2O]+	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	163.0643698
D-Prephenyllactate|C00994	321.0581675	-1	[M+Na]+	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	169.9915623
D-Prephenyllactate|C00994	316.1027675	-1	[M+NH4]+	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	169.1514214
Formylmethanofuran|C01001	777.2825317	-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	254.9954196
Formylmethanofuran|C01001	759.2719317	-1	[M+H-H2O]+	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	255.1606993
Formylmethanofuran|C01001	799.2645317	-1	[M+Na]+	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	254.7271317
Formylmethanofuran|C01001	794.3091317	-1	[M+NH4]+	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	254.7939628
N-Methylnicotinate|C01004	138.0549785	-1	[M+H]+	WWNNZCOKKKDOPX-UHFFFAOYSA-N	C7H7NO2	C[N+]1=CC=CC(=C1)C(=O)[O-]	Alkaloids and derivatives	125.7892389
N-Methylnicotinate|C01004	120.0443785	-1	[M+H-H2O]+	WWNNZCOKKKDOPX-UHFFFAOYSA-N	C7H7NO2	C[N+]1=CC=CC(=C1)C(=O)[O-]	Alkaloids and derivatives	121.0561456
N-Methylnicotinate|C01004	160.0369785	-1	[M+Na]+	WWNNZCOKKKDOPX-UHFFFAOYSA-N	C7H7NO2	C[N+]1=CC=CC(=C1)C(=O)[O-]	Alkaloids and derivatives	131.48214
N-Methylnicotinate|C01004	155.0815785	-1	[M+NH4]+	WWNNZCOKKKDOPX-UHFFFAOYSA-N	C7H7NO2	C[N+]1=CC=CC(=C1)C(=O)[O-]	Alkaloids and derivatives	130.2069334
O-Phospho-L-serine|C01005	186.0162237	-1	[M+H]+	BZQFBWGGLXLEPQ-REOHCLBHSA-N	C3H8NO6P	C([C@@H](C(=O)O)N)OP(=O)(O)O	L-alpha-amino acids	140.555933
O-Phospho-L-serine|C01005	168.0056237	-1	[M+H-H2O]+	BZQFBWGGLXLEPQ-REOHCLBHSA-N	C3H8NO6P	C([C@@H](C(=O)O)N)OP(=O)(O)O	L-alpha-amino acids	136.7772721
O-Phospho-L-serine|C01005	207.9982237	-1	[M+Na]+	BZQFBWGGLXLEPQ-REOHCLBHSA-N	C3H8NO6P	C([C@@H](C(=O)O)N)OP(=O)(O)O	L-alpha-amino acids	145.0827556
O-Phospho-L-serine|C01005	203.0428237	-1	[M+NH4]+	BZQFBWGGLXLEPQ-REOHCLBHSA-N	C3H8NO6P	C([C@@H](C(=O)O)N)OP(=O)(O)O	L-alpha-amino acids	144.0705102
Reduced riboflavin|C01007	379.1612346	-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	186.4085438
Reduced riboflavin|C01007	361.1506346	-1	[M+H-H2O]+	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	183.8170692
Reduced riboflavin|C01007	401.1432346	-1	[M+Na]+	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	189.4783817
Reduced riboflavin|C01007	396.1878346	-1	[M+NH4]+	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	188.7953151
Trimethylsulfonium|C01008	78.04979636	-1	[M+H]+	NRZWQKGABZFFKE-UHFFFAOYSA-N	C3H9S	C[S+](C)C	Organosulfur compounds	113.8368082
Trimethylsulfonium|C01008	60.03919636	-1	[M+H-H2O]+	NRZWQKGABZFFKE-UHFFFAOYSA-N	C3H9S	C[S+](C)C	Organosulfur compounds	109.7612284
Trimethylsulfonium|C01008	100.0317964	-1	[M+Na]+	NRZWQKGABZFFKE-UHFFFAOYSA-N	C3H9S	C[S+](C)C	Organosulfur compounds	118.7378044
Trimethylsulfonium|C01008	95.07639636	-1	[M+NH4]+	NRZWQKGABZFFKE-UHFFFAOYSA-N	C3H9S	C[S+](C)C	Organosulfur compounds	117.6400917
UDP-2-deoxyglucose|C01009	551.0674061	-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	211.3360907
UDP-2-deoxyglucose|C01009	533.0568061	-1	[M+H-H2O]+	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	209.7707543
UDP-2-deoxyglucose|C01009	573.0494061	-1	[M+Na]+	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	213.1544278
UDP-2-deoxyglucose|C01009	568.0940061	-1	[M+NH4]+	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	212.7533683
Urea-1-carboxylate|C01010	105.029492	-1	[M+H]+	AVWRKZWQTYIKIY-UHFFFAOYSA-N	C2H4N2O3	C(=O)(N)NC(=O)O	Ureas	128.2870627
Urea-1-carboxylate|C01010	87.018892	-1	[M+H-H2O]+	AVWRKZWQTYIKIY-UHFFFAOYSA-N	C2H4N2O3	C(=O)(N)NC(=O)O	Ureas	124.0905895
Urea-1-carboxylate|C01010	127.011492	-1	[M+Na]+	AVWRKZWQTYIKIY-UHFFFAOYSA-N	C2H4N2O3	C(=O)(N)NC(=O)O	Ureas	133.330454
Urea-1-carboxylate|C01010	122.056092	-1	[M+NH4]+	AVWRKZWQTYIKIY-UHFFFAOYSA-N	C2H4N2O3	C(=O)(N)NC(=O)O	Ureas	132.2011367
(R)-Pantolactone|C01012	131.0702943	-1	[M+H]+	SERHXTVXHNVDKA-BYPYZUCNSA-N	C6H10O3	CC1(COC(=O)[C@@H]1O)C	Gamma butyrolactones	127.1366835
(R)-Pantolactone|C01012	113.0596943	-1	[M+H-H2O]+	SERHXTVXHNVDKA-BYPYZUCNSA-N	C6H10O3	CC1(COC(=O)[C@@H]1O)C	Gamma butyrolactones	122.5399237
(R)-Pantolactone|C01012	153.0522943	-1	[M+Na]+	SERHXTVXHNVDKA-BYPYZUCNSA-N	C6H10O3	CC1(COC(=O)[C@@H]1O)C	Gamma butyrolactones	132.6635326
(R)-Pantolactone|C01012	148.0968943	-1	[M+NH4]+	SERHXTVXHNVDKA-BYPYZUCNSA-N	C6H10O3	CC1(COC(=O)[C@@H]1O)C	Gamma butyrolactones	131.425724
3-Hydroxypropanoate|C01013	91.0389941	-1	[M+H]+	ALRHLSYJTWAHJZ-UHFFFAOYSA-N	C3H6O3	C(CO)C(=O)O	Beta hydroxy acids and derivatives	124.354549
3-Hydroxypropanoate|C01013	73.0283941	-1	[M+H-H2O]+	ALRHLSYJTWAHJZ-UHFFFAOYSA-N	C3H6O3	C(CO)C(=O)O	Beta hydroxy acids and derivatives	119.9670179
3-Hydroxypropanoate|C01013	113.0209941	-1	[M+Na]+	ALRHLSYJTWAHJZ-UHFFFAOYSA-N	C3H6O3	C(CO)C(=O)O	Beta hydroxy acids and derivatives	129.6325239
3-Hydroxypropanoate|C01013	108.0655941	-1	[M+NH4]+	ALRHLSYJTWAHJZ-UHFFFAOYSA-N	C3H6O3	C(CO)C(=O)O	Beta hydroxy acids and derivatives	128.450195
3-Isopropylcatechol|C01014	153.0910297	-1	[M+H]+	XLZHGKDRKSKCAU-UHFFFAOYSA-N	C9H12O2	CC(C)C1=C(C(=CC=C1)O)O	Cumenes	131.3105185
3-Isopropylcatechol|C01014	135.0804297	-1	[M+H-H2O]+	XLZHGKDRKSKCAU-UHFFFAOYSA-N	C9H12O2	CC(C)C1=C(C(=CC=C1)O)O	Cumenes	126.7598701
3-Isopropylcatechol|C01014	175.0730297	-1	[M+Na]+	XLZHGKDRKSKCAU-UHFFFAOYSA-N	C9H12O2	CC(C)C1=C(C(=CC=C1)O)O	Cumenes	136.7793414
3-Isopropylcatechol|C01014	170.1176297	-1	[M+NH4]+	XLZHGKDRKSKCAU-UHFFFAOYSA-N	C9H12O2	CC(C)C1=C(C(=CC=C1)O)O	Cumenes	135.5547786
cis-4-Hydroxy-L-proline|C01015	132.0655432	-1	[M+H]+	PMMYEEVYMWASQN-IMJSIDKUSA-N	C5H9NO3	C1[C@@H](CN[C@@H]1C(=O)O)O	Proline and derivatives	129.1114033
cis-4-Hydroxy-L-proline|C01015	114.0549432	-1	[M+H-H2O]+	PMMYEEVYMWASQN-IMJSIDKUSA-N	C5H9NO3	C1[C@@H](CN[C@@H]1C(=O)O)O	Proline and derivatives	124.4787474
cis-4-Hydroxy-L-proline|C01015	154.0475432	-1	[M+Na]+	PMMYEEVYMWASQN-IMJSIDKUSA-N	C5H9NO3	C1[C@@H](CN[C@@H]1C(=O)O)O	Proline and derivatives	134.6817322
cis-4-Hydroxy-L-proline|C01015	149.0921432	-1	[M+NH4]+	PMMYEEVYMWASQN-IMJSIDKUSA-N	C5H9NO3	C1[C@@H](CN[C@@H]1C(=O)O)O	Proline and derivatives	133.4341545
6-Hydroxynicotinate|C01020	140.0342431	-1	[M+H]+	BLHCMGRVFXRYRN-UHFFFAOYSA-N	C6H5NO3	C1=CC(=O)NC=C1C(=O)O	Pyridinecarboxylic acids	128.7707533
6-Hydroxynicotinate|C01020	122.0236431	-1	[M+H-H2O]+	BLHCMGRVFXRYRN-UHFFFAOYSA-N	C6H5NO3	C1=CC(=O)NC=C1C(=O)O	Pyridinecarboxylic acids	124.0763266
6-Hydroxynicotinate|C01020	162.0162431	-1	[M+Na]+	BLHCMGRVFXRYRN-UHFFFAOYSA-N	C6H5NO3	C1=CC(=O)NC=C1C(=O)O	Pyridinecarboxylic acids	134.4159779
6-Hydroxynicotinate|C01020	157.0608431	-1	[M+NH4]+	BLHCMGRVFXRYRN-UHFFFAOYSA-N	C6H5NO3	C1=CC(=O)NC=C1C(=O)O	Pyridinecarboxylic acids	133.1515647
Dihydrostreptomycin|C01023	584.2886201	-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	227.29411
Dihydrostreptomycin|C01023	566.2780201	-1	[M+H-H2O]+	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	226.2367347
Dihydrostreptomycin|C01023	606.2706201	-1	[M+Na]+	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	228.4986068
Dihydrostreptomycin|C01023	601.3152201	-1	[M+NH4]+	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	228.2353261
Hydroxymethylbilane|C01024	855.2930964	-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	284.2302873
Hydroxymethylbilane|C01024	837.2824964	-1	[M+H-H2O]+	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	284.1379668
Hydroxymethylbilane|C01024	877.2750964	-1	[M+Na]+	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	284.279076
Hydroxymethylbilane|C01024	872.3196964	-1	[M+NH4]+	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	284.2741754
N,N-Dimethylglycine|C01026	104.0706286	-1	[M+H]+	FFDGPVCHZBVARC-UHFFFAOYSA-N	C4H9NO2	CN(C)CC(=O)O	Alpha amino acids	125.7823058
N,N-Dimethylglycine|C01026	86.0600286	-1	[M+H-H2O]+	FFDGPVCHZBVARC-UHFFFAOYSA-N	C4H9NO2	CN(C)CC(=O)O	Alpha amino acids	121.5355551
N,N-Dimethylglycine|C01026	126.0526286	-1	[M+Na]+	FFDGPVCHZBVARC-UHFFFAOYSA-N	C4H9NO2	CN(C)CC(=O)O	Alpha amino acids	130.8869958
N,N-Dimethylglycine|C01026	121.0972286	-1	[M+NH4]+	FFDGPVCHZBVARC-UHFFFAOYSA-N	C4H9NO2	CN(C)CC(=O)O	Alpha amino acids	129.743867
N6-Hydroxy-L-lysine|C01028	163.1077424	-1	[M+H]+	FZQOIMPLZAYIKU-YFKPBYRVSA-N	C6H14N2O3	C(CCNO)C[C@@H](C(=O)O)N	Alpha amino acids	135.9222886
N6-Hydroxy-L-lysine|C01028	145.0971424	-1	[M+H-H2O]+	FZQOIMPLZAYIKU-YFKPBYRVSA-N	C6H14N2O3	C(CCNO)C[C@@H](C(=O)O)N	Alpha amino acids	132.0413938
N6-Hydroxy-L-lysine|C01028	185.0897424	-1	[M+Na]+	FZQOIMPLZAYIKU-YFKPBYRVSA-N	C6H14N2O3	C(CCNO)C[C@@H](C(=O)O)N	Alpha amino acids	140.575426
N6-Hydroxy-L-lysine|C01028	180.1343424	-1	[M+NH4]+	FZQOIMPLZAYIKU-YFKPBYRVSA-N	C6H14N2O3	C(CCNO)C[C@@H](C(=O)O)N	Alpha amino acids	139.5345612
N8-Acetylspermidine|C01029	188.1757625	-1	[M+H]+	FONIWJIDLJEJTL-UHFFFAOYSA-N	C9H21N3O	CC(=O)NCCCCNCCCN	Carboximidic acids	142.940832
N8-Acetylspermidine|C01029	170.1651625	-1	[M+H-H2O]+	FONIWJIDLJEJTL-UHFFFAOYSA-N	C9H21N3O	CC(=O)NCCCCNCCCN	Carboximidic acids	139.4116091
N8-Acetylspermidine|C01029	210.1577625	-1	[M+Na]+	FONIWJIDLJEJTL-UHFFFAOYSA-N	C9H21N3O	CC(=O)NCCCCNCCCN	Carboximidic acids	147.1638114
N8-Acetylspermidine|C01029	205.2023625	-1	[M+NH4]+	FONIWJIDLJEJTL-UHFFFAOYSA-N	C9H21N3O	CC(=O)NCCCCNCCCN	Carboximidic acids	146.2199984
S-Formylglutathione|C01031	336.086021	-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	169.9854742
S-Formylglutathione|C01031	318.075421	-1	[M+H-H2O]+	FHXAGOICBFGEBF-BQBZGAKWSA-N	C11H17N3O7S	C(CC(=O)N[C@@H](CSC=O)C(=O)NCC(=O)O)[C@@H](C(=O)O)N	Oligopeptides	167.4234518
S-Formylglutathione|C01031	358.068021	-1	[M+Na]+	FHXAGOICBFGEBF-BQBZGAKWSA-N	C11H17N3O7S	C(CC(=O)N[C@@H](CSC=O)C(=O)NCC(=O)O)[C@@H](C(=O)O)N	Oligopeptides	173.0228696
S-Formylglutathione|C01031	353.112621	-1	[M+NH4]+	FHXAGOICBFGEBF-BQBZGAKWSA-N	C11H17N3O7S	C(CC(=O)N[C@@H](CSC=O)C(=O)NCC(=O)O)[C@@H](C(=O)O)N	Oligopeptides	172.3467833
2-Methylbutanoyl-CoA|C01033	852.1800242	-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	259.893307
2-Methylbutanoyl-CoA|C01033	834.1694242	-1	[M+H-H2O]+	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	260.2902825
2-Methylbutanoyl-CoA|C01033	874.1620242	-1	[M+Na]+	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	259.3457501
2-Methylbutanoyl-CoA|C01033	869.2066242	-1	[M+NH4]+	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	259.4751922
3-Oxo-Delta5-steroid|C01034	273.2213157	-1	[M+H]+	BTWXCZBMTLSXQW-UHFFFAOYSA-N	C19H28O	CC12CCCC1C3CC=C4CC(=O)CCC4(C3CC2)C	NA	170.5587204
3-Oxo-Delta5-steroid|C01034	255.2107157	-1	[M+H-H2O]+	BTWXCZBMTLSXQW-UHFFFAOYSA-N	C19H28O	CC12CCCC1C3CC=C4CC(=O)CCC4(C3CC2)C	NA	167.2690233
3-Oxo-Delta5-steroid|C01034	295.2033157	-1	[M+Na]+	BTWXCZBMTLSXQW-UHFFFAOYSA-N	C19H28O	CC12CCCC1C3CC=C4CC(=O)CCC4(C3CC2)C	NA	174.4857097
3-Oxo-Delta5-steroid|C01034	290.2479157	-1	[M+NH4]+	BTWXCZBMTLSXQW-UHFFFAOYSA-N	C19H28O	CC12CCCC1C3CC=C4CC(=O)CCC4(C3CC2)C	NA	173.6089599
4-Guanidinobutanoate|C01035	146.0924267	-1	[M+H]+	TUHVEAJXIMEOSA-UHFFFAOYSA-N	C5H11N3O2	C(CC(=O)O)CN=C(N)N	Gamma amino acids and derivatives	132.8667974
4-Guanidinobutanoate|C01035	128.0818267	-1	[M+H-H2O]+	TUHVEAJXIMEOSA-UHFFFAOYSA-N	C5H11N3O2	C(CC(=O)O)CN=C(N)N	Gamma amino acids and derivatives	128.8876372
4-Guanidinobutanoate|C01035	168.0744267	-1	[M+Na]+	TUHVEAJXIMEOSA-UHFFFAOYSA-N	C5H11N3O2	C(CC(=O)O)CN=C(N)N	Gamma amino acids and derivatives	137.6412194
4-Guanidinobutanoate|C01035	163.1190267	-1	[M+NH4]+	TUHVEAJXIMEOSA-UHFFFAOYSA-N	C5H11N3O2	C(CC(=O)O)CN=C(N)N	Gamma amino acids and derivatives	136.5728871
4-Maleylacetoacetate|C01036	201.039388	-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	142.5757486
4-Maleylacetoacetate|C01036	183.028788	-1	[M+H-H2O]+	GACSIVHAIFQKTC-UPHRSURJSA-N	C8H8O6	C(C(=O)CC(=O)O)C(=O)/C=C\C(=O)O	Medium-chain keto acids and derivatives	138.8093403
4-Maleylacetoacetate|C01036	223.021388	-1	[M+Na]+	GACSIVHAIFQKTC-UPHRSURJSA-N	C8H8O6	C(C(=O)CC(=O)O)C(=O)/C=C\C(=O)O	Medium-chain keto acids and derivatives	147.0870686
4-Maleylacetoacetate|C01036	218.065988	-1	[M+NH4]+	GACSIVHAIFQKTC-UPHRSURJSA-N	C8H8O6	C(C(=O)CC(=O)O)C(=O)/C=C\C(=O)O	Medium-chain keto acids and derivatives	146.0783687
7,8-Diaminononanoate|C01037	189.159778	-1	[M+H]+	KCEGBPIYGIWCDH-UHFFFAOYSA-N	C9H20N2O2	CC(C(CCCCCC(=O)O)N)N	Medium-chain fatty acids	145.7709718
7,8-Diaminononanoate|C01037	171.149178	-1	[M+H-H2O]+	KCEGBPIYGIWCDH-UHFFFAOYSA-N	C9H20N2O2	CC(C(CCCCCC(=O)O)N)N	Medium-chain fatty acids	142.0651577
7,8-Diaminononanoate|C01037	211.141778	-1	[M+Na]+	KCEGBPIYGIWCDH-UHFFFAOYSA-N	C9H20N2O2	CC(C(CCCCCC(=O)O)N)N	Medium-chain fatty acids	150.2090083
7,8-Diaminononanoate|C01037	206.186378	-1	[M+NH4]+	KCEGBPIYGIWCDH-UHFFFAOYSA-N	C9H20N2O2	CC(C(CCCCCC(=O)O)N)N	Medium-chain fatty acids	149.2167637
L-Gulono-1,4-lactone|C01040	179.0550381	-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	139.9152002
L-Gulono-1,4-lactone|C01040	161.0444381	-1	[M+H-H2O]+	SXZYCXMUPBBULW-SKNVOMKLSA-N	C6H10O6	C([C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O)O	Gamma butyrolactones	135.6942762
L-Gulono-1,4-lactone|C01040	201.0370381	-1	[M+Na]+	SXZYCXMUPBBULW-SKNVOMKLSA-N	C6H10O6	C([C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O)O	Gamma butyrolactones	144.9794784
L-Gulono-1,4-lactone|C01040	196.0816381	-1	[M+NH4]+	SXZYCXMUPBBULW-SKNVOMKLSA-N	C6H10O6	C([C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O)O	Gamma butyrolactones	143.8463068
Monodehydroascorbate|C01041	176.031563	-1	[M+H]+	LHFJOBMTAJJOTB-JLAZNSOCSA-N	C6H7O6	C([C@@H]([C@@H]1C(=O)C(=C(O1)[O])O)O)O	Furanones	137.4046125
Monodehydroascorbate|C01041	158.020963	-1	[M+H-H2O]+	LHFJOBMTAJJOTB-JLAZNSOCSA-N	C6H7O6	C([C@@H]([C@@H]1C(=O)C(=C(O1)[O])O)O)O	Furanones	133.1160135
Monodehydroascorbate|C01041	198.013563	-1	[M+Na]+	LHFJOBMTAJJOTB-JLAZNSOCSA-N	C6H7O6	C([C@@H]([C@@H]1C(=O)C(=C(O1)[O])O)O)O	Furanones	142.5518678
Monodehydroascorbate|C01041	193.058163	-1	[M+NH4]+	LHFJOBMTAJJOTB-JLAZNSOCSA-N	C6H7O6	C([C@@H]([C@@H]1C(=O)C(=C(O1)[O])O)O)O	Furanones	141.3999558
N-Acetyl-L-aspartate|C01042	176.0553725	-1	[M+H]+	OTCCIMWXFLJLIA-BYPYZUCNSA-N	C6H9NO5	CC(=O)N[C@@H](CC(=O)O)C(=O)O	Aspartic acid and derivatives	139.1241409
N-Acetyl-L-aspartate|C01042	158.0447725	-1	[M+H-H2O]+	OTCCIMWXFLJLIA-BYPYZUCNSA-N	C6H9NO5	CC(=O)N[C@@H](CC(=O)O)C(=O)O	Aspartic acid and derivatives	135.3210622
N-Acetyl-L-aspartate|C01042	198.0373725	-1	[M+Na]+	OTCCIMWXFLJLIA-BYPYZUCNSA-N	C6H9NO5	CC(=O)N[C@@H](CC(=O)O)C(=O)O	Aspartic acid and derivatives	143.6813281
N-Acetyl-L-aspartate|C01042	193.0819725	-1	[M+NH4]+	OTCCIMWXFLJLIA-BYPYZUCNSA-N	C6H9NO5	CC(=O)N[C@@H](CC(=O)O)C(=O)O	Aspartic acid and derivatives	142.6621846
N-Carbamoylsarcosine|C01043	133.0607922	-1	[M+H]+	SREKYKXYSQMOIB-UHFFFAOYSA-N	C4H8N2O3	CN(CC(=O)O)C(=O)N	Alpha amino acids and derivatives	131.1980579
N-Carbamoylsarcosine|C01043	115.0501922	-1	[M+H-H2O]+	SREKYKXYSQMOIB-UHFFFAOYSA-N	C4H8N2O3	CN(CC(=O)O)C(=O)N	Alpha amino acids and derivatives	127.1450301
N-Carbamoylsarcosine|C01043	155.0427922	-1	[M+Na]+	SREKYKXYSQMOIB-UHFFFAOYSA-N	C4H8N2O3	CN(CC(=O)O)C(=O)N	Alpha amino acids and derivatives	136.0635318
N-Carbamoylsarcosine|C01043	150.0873922	-1	[M+NH4]+	SREKYKXYSQMOIB-UHFFFAOYSA-N	C4H8N2O3	CN(CC(=O)O)C(=O)N	Alpha amino acids and derivatives	134.9745902
N-Formyl-L-aspartate|C01044	162.0397224	-1	[M+H]+	MQUUQXIFCBBFDP-VKHMYHEASA-N	C5H7NO5	C([C@@H](C(=O)O)NC=O)C(=O)O	Aspartic acid and derivatives	136.2349373
N-Formyl-L-aspartate|C01044	144.0291224	-1	[M+H-H2O]+	MQUUQXIFCBBFDP-VKHMYHEASA-N	C5H7NO5	C([C@@H](C(=O)O)NC=O)C(=O)O	Aspartic acid and derivatives	132.3208877
N-Formyl-L-aspartate|C01044	184.0217224	-1	[M+Na]+	MQUUQXIFCBBFDP-VKHMYHEASA-N	C5H7NO5	C([C@@H](C(=O)O)NC=O)C(=O)O	Aspartic acid and derivatives	140.9284642
N-Formyl-L-aspartate|C01044	179.0663224	-1	[M+NH4]+	MQUUQXIFCBBFDP-VKHMYHEASA-N	C5H7NO5	C([C@@H](C(=O)O)NC=O)C(=O)O	Aspartic acid and derivatives	139.8785027
N-Formyl-L-glutamate|C01045	176.0553725	-1	[M+H]+	ADZLWSMFHHHOBV-BYPYZUCNSA-N	C6H9NO5	C(CC(=O)O)[C@@H](C(=O)O)NC=O	Glutamic acid and derivatives	138.7580682
N-Formyl-L-glutamate|C01045	158.0447725	-1	[M+H-H2O]+	ADZLWSMFHHHOBV-BYPYZUCNSA-N	C6H9NO5	C(CC(=O)O)[C@@H](C(=O)O)NC=O	Glutamic acid and derivatives	134.939802
N-Formyl-L-glutamate|C01045	198.0373725	-1	[M+Na]+	ADZLWSMFHHHOBV-BYPYZUCNSA-N	C6H9NO5	C(CC(=O)O)[C@@H](C(=O)O)NC=O	Glutamic acid and derivatives	143.3337936
N-Formyl-L-glutamate|C01045	193.0819725	-1	[M+NH4]+	ADZLWSMFHHHOBV-BYPYZUCNSA-N	C6H9NO5	C(CC(=O)O)[C@@H](C(=O)O)NC=O	Glutamic acid and derivatives	142.3104712
N-Methyl-L-glutamate|C01046	162.0761079	-1	[M+H]+	XLBVNMSMFQMKEY-BYPYZUCNSA-N	C6H11NO4	CN[C@@H](CCC(=O)O)C(=O)O	Glutamic acid and derivatives	137.7415226
N-Methyl-L-glutamate|C01046	144.0655079	-1	[M+H-H2O]+	XLBVNMSMFQMKEY-BYPYZUCNSA-N	C6H11NO4	CN[C@@H](CCC(=O)O)C(=O)O	Glutamic acid and derivatives	133.8223629
N-Methyl-L-glutamate|C01046	184.0581079	-1	[M+Na]+	XLBVNMSMFQMKEY-BYPYZUCNSA-N	C6H11NO4	CN[C@@H](CCC(=O)O)C(=O)O	Glutamic acid and derivatives	142.4411701
N-Methyl-L-glutamate|C01046	179.1027079	-1	[M+NH4]+	XLBVNMSMFQMKEY-BYPYZUCNSA-N	C6H11NO4	CN[C@@H](CCC(=O)O)C(=O)O	Glutamic acid and derivatives	141.3898399
N5-Ethyl-L-glutamine|C01047	175.1077424	-1	[M+H]+	DATAGRPVKZEWHA-YFKPBYRVSA-N	C7H14N2O3	CCNC(=O)CC[C@@H](C(=O)O)N	Glutamine and derivatives	140.6173502
N5-Ethyl-L-glutamine|C01047	157.0971424	-1	[M+H-H2O]+	DATAGRPVKZEWHA-YFKPBYRVSA-N	C7H14N2O3	CCNC(=O)CC[C@@H](C(=O)O)N	Glutamine and derivatives	136.8317794
N5-Ethyl-L-glutamine|C01047	197.0897424	-1	[M+Na]+	DATAGRPVKZEWHA-YFKPBYRVSA-N	C7H14N2O3	CCNC(=O)CC[C@@H](C(=O)O)N	Glutamine and derivatives	145.1531536
N5-Ethyl-L-glutamine|C01047	192.1343424	-1	[M+NH4]+	DATAGRPVKZEWHA-YFKPBYRVSA-N	C7H14N2O3	CCNC(=O)CC[C@@H](C(=O)O)N	Glutamine and derivatives	144.1388317
UDP-N-acetylmuramate|C01050	680.1099993	-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	231.4627654
UDP-N-acetylmuramate|C01050	662.0993993	-1	[M+H-H2O]+	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	230.7815447
UDP-N-acetylmuramate|C01050	702.0919993	-1	[M+Na]+	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	232.209973
UDP-N-acetylmuramate|C01050	697.1365993	-1	[M+NH4]+	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	232.0495923
Uroporphyrinogen III|C01051	837.2825317	-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	276.3722114
Uroporphyrinogen III|C01051	819.2719317	-1	[M+H-H2O]+	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	276.4006602
Uroporphyrinogen III|C01051	859.2645317	-1	[M+Na]+	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	276.2726258
Uroporphyrinogen III|C01051	854.3091317	-1	[M+NH4]+	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	276.3012644
(R)-4-Dehydropantoate|C01053	147.0652089	-1	[M+H]+	HVMPYIKTQSOMHA-BYPYZUCNSA-N	C6H10O4	CC(C)(C=O)[C@H](C(=O)O)O	Hydroxy fatty acids	133.852249
(R)-4-Dehydropantoate|C01053	129.0546089	-1	[M+H-H2O]+	HVMPYIKTQSOMHA-BYPYZUCNSA-N	C6H10O4	CC(C)(C=O)[C@H](C(=O)O)O	Hydroxy fatty acids	129.8831234
(R)-4-Dehydropantoate|C01053	169.0472089	-1	[M+Na]+	HVMPYIKTQSOMHA-BYPYZUCNSA-N	C6H10O4	CC(C)(C=O)[C@H](C(=O)O)O	Hydroxy fatty acids	138.6140098
(R)-4-Dehydropantoate|C01053	164.0918089	-1	[M+NH4]+	HVMPYIKTQSOMHA-BYPYZUCNSA-N	C6H10O4	CC(C)(C=O)[C@H](C(=O)O)O	Hydroxy fatty acids	137.5485712
(S)-2,3-Epoxysqualene|C01054	427.3934666	-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	222.261937
(S)-2,3-Epoxysqualene|C01054	409.3828666	-1	[M+H-H2O]+	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	220.2467675
(S)-2,3-Epoxysqualene|C01054	449.3754666	-1	[M+Na]+	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	224.6548084
(S)-2,3-Epoxysqualene|C01054	444.4200666	-1	[M+NH4]+	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	224.121802
(S)-6-Hydroxynicotine|C01056	179.1179132	-1	[M+H]+	ATRCOGLZUCICIV-VIFPVBQESA-N	C10H14N2O	CN1CCC[C@H]1C2=CNC(=O)C=C2	Pyrrolidinylpyridines	138.7517642
(S)-6-Hydroxynicotine|C01056	161.1073132	-1	[M+H-H2O]+	ATRCOGLZUCICIV-VIFPVBQESA-N	C10H14N2O	CN1CCC[C@H]1C2=CNC(=O)C=C2	Pyrrolidinylpyridines	134.2109306
(S)-6-Hydroxynicotine|C01056	201.0999132	-1	[M+Na]+	ATRCOGLZUCICIV-VIFPVBQESA-N	C10H14N2O	CN1CCC[C@H]1C2=CNC(=O)C=C2	Pyrrolidinylpyridines	144.2069536
(S)-6-Hydroxynicotine|C01056	196.1445132	-1	[M+NH4]+	ATRCOGLZUCICIV-VIFPVBQESA-N	C10H14N2O	CN1CCC[C@H]1C2=CNC(=O)C=C2	Pyrrolidinylpyridines	142.9856206
2,5-Dihydroxypyridine|C01059	112.0393284	-1	[M+H]+	CHGPEDOMXOLANF-UHFFFAOYSA-N	C5H5NO2	C1=CC(=O)NC=C1O	Pyridinones	122.4207247
2,5-Dihydroxypyridine|C01059	94.0287284	-1	[M+H-H2O]+	CHGPEDOMXOLANF-UHFFFAOYSA-N	C5H5NO2	C1=CC(=O)NC=C1O	Pyridinones	117.3849659
2,5-Dihydroxypyridine|C01059	134.0213284	-1	[M+Na]+	CHGPEDOMXOLANF-UHFFFAOYSA-N	C5H5NO2	C1=CC(=O)NC=C1O	Pyridinones	128.4854136
2,5-Dihydroxypyridine|C01059	129.0659284	-1	[M+NH4]+	CHGPEDOMXOLANF-UHFFFAOYSA-N	C5H5NO2	C1=CC(=O)NC=C1O	Pyridinones	127.1261742
3,5-Diiodo-L-tyrosine|C01060	433.8744892	-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	178.9799861
3,5-Diiodo-L-tyrosine|C01060	415.8638892	-1	[M+H-H2O]+	NYPYHUZRZVSYKL-ZETCQYMHSA-N	C9H9I2NO3	C1=C(C=C(C(=C1I)O)I)C[C@@H](C(=O)O)N	Tyrosine and derivatives	176.2140091
3,5-Diiodo-L-tyrosine|C01060	455.8564892	-1	[M+Na]+	NYPYHUZRZVSYKL-ZETCQYMHSA-N	C9H9I2NO3	C1=C(C=C(C(=C1I)O)I)C[C@@H](C(=O)O)N	Tyrosine and derivatives	182.2579667
3,5-Diiodo-L-tyrosine|C01060	450.9010892	-1	[M+NH4]+	NYPYHUZRZVSYKL-ZETCQYMHSA-N	C9H9I2NO3	C1=C(C=C(C(=C1I)O)I)C[C@@H](C(=O)O)N	Tyrosine and derivatives	181.5284424
5-Dehydro-D-gluconate|C01062	195.0499527	-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	141.9791789
5-Dehydro-D-gluconate|C01062	177.0393527	-1	[M+H-H2O]+	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	138.2239122
5-Dehydro-D-gluconate|C01062	217.0319527	-1	[M+Na]+	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	146.4767144
5-Dehydro-D-gluconate|C01062	212.0765527	-1	[M+NH4]+	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	145.4711403
6-Carboxyhexanoyl-CoA|C01063	910.1855035	-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	264.0126577
6-Carboxyhexanoyl-CoA|C01063	892.1749035	-1	[M+H-H2O]+	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	264.6324837
6-Carboxyhexanoyl-CoA|C01063	932.1675035	-1	[M+Na]+	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	263.1989941
6-Carboxyhexanoyl-CoA|C01063	927.2121035	-1	[M+NH4]+	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	263.3878554
Cyclohexane-1,3-dione|C01066	113.0597296	-1	[M+H]+	HJSLFCCWAKVHIW-UHFFFAOYSA-N	C6H8O2	C1CC(=O)CC(=O)C1	Beta-diketones	124.3509479
Cyclohexane-1,3-dione|C01066	95.0491296	-1	[M+H-H2O]+	HJSLFCCWAKVHIW-UHFFFAOYSA-N	C6H8O2	C1CC(=O)CC(=O)C1	Beta-diketones	119.5235207
Cyclohexane-1,3-dione|C01066	135.0417296	-1	[M+Na]+	HJSLFCCWAKVHIW-UHFFFAOYSA-N	C6H8O2	C1CC(=O)CC(=O)C1	Beta-diketones	130.1609765
Cyclohexane-1,3-dione|C01066	130.0863296	-1	[M+NH4]+	HJSLFCCWAKVHIW-UHFFFAOYSA-N	C6H8O2	C1CC(=O)CC(=O)C1	Beta-diketones	128.8591785
D-Galactose 6-sulfate|C01067	261.0275031	-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	156.3154119
D-Galactose 6-sulfate|C01067	243.0169031	-1	[M+H-H2O]+	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	152.6764449
D-Galactose 6-sulfate|C01067	283.0095031	-1	[M+Na]+	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	160.6648994
D-Galactose 6-sulfate|C01067	278.0541031	-1	[M+NH4]+	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	159.6932781
D-Ribitol 5-phosphate|C01068	233.0421041	-1	[M+H]+	VJDOAZKNBQCAGE-LMVFSUKVSA-N	C5H13O8P	C([C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O	Monosaccharide phosphates	150.1119546
D-Ribitol 5-phosphate|C01068	215.0315041	-1	[M+H-H2O]+	VJDOAZKNBQCAGE-LMVFSUKVSA-N	C5H13O8P	C([C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O	Monosaccharide phosphates	146.6510281
D-Ribitol 5-phosphate|C01068	255.0241041	-1	[M+Na]+	VJDOAZKNBQCAGE-LMVFSUKVSA-N	C5H13O8P	C([C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O	Monosaccharide phosphates	154.2482145
D-Ribitol 5-phosphate|C01068	250.0687041	-1	[M+NH4]+	VJDOAZKNBQCAGE-LMVFSUKVSA-N	C5H13O8P	C([C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O	Monosaccharide phosphates	153.3242692
Desulfoglucotropeolin|C01069	330.1006085	-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	175.7625783
Desulfoglucotropeolin|C01069	312.0900085	-1	[M+H-H2O]+	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	172.7513427
Desulfoglucotropeolin|C01069	352.0826085	-1	[M+Na]+	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	179.3441609
Desulfoglucotropeolin|C01069	347.1272085	-1	[M+NH4]+	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	178.545799
N-Acetyl-beta-alanine|C01073	132.0655432	-1	[M+H]+	LJLLAWRMBZNPMO-UHFFFAOYSA-N	C5H9NO3	CC(=O)NCCC(=O)O	Carboxylic acids	130.3024699
N-Acetyl-beta-alanine|C01073	114.0549432	-1	[M+H-H2O]+	LJLLAWRMBZNPMO-UHFFFAOYSA-N	C5H9NO3	CC(=O)NCCC(=O)O	Carboxylic acids	126.2251003
N-Acetyl-beta-alanine|C01073	154.0475432	-1	[M+Na]+	LJLLAWRMBZNPMO-UHFFFAOYSA-N	C5H9NO3	CC(=O)NCCC(=O)O	Carboxylic acids	135.1978296
N-Acetyl-beta-alanine|C01073	149.0921432	-1	[M+NH4]+	LJLLAWRMBZNPMO-UHFFFAOYSA-N	C5H9NO3	CC(=O)NCCC(=O)O	Carboxylic acids	134.1021343
N-Sulfo-D-glucosamine|C01075	260.0434875	-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	155.986632
N-Sulfo-D-glucosamine|C01075	242.0328875	-1	[M+H-H2O]+	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	152.3545673
N-Sulfo-D-glucosamine|C01075	282.0254875	-1	[M+Na]+	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	160.3277842
N-Sulfo-D-glucosamine|C01075	277.0700875	-1	[M+NH4]+	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	159.3580332
O-Acetyl-L-homoserine|C01077	162.0761079	-1	[M+H]+	FCXZBWSIAGGPCB-YFKPBYRVSA-N	C6H11NO4	CC(=O)OCC[C@@H](C(=O)O)N	L-alpha-amino acids	136.6778234
O-Acetyl-L-homoserine|C01077	144.0655079	-1	[M+H-H2O]+	FCXZBWSIAGGPCB-YFKPBYRVSA-N	C6H11NO4	CC(=O)OCC[C@@H](C(=O)O)N	L-alpha-amino acids	132.79741
O-Acetyl-L-homoserine|C01077	184.0581079	-1	[M+Na]+	FCXZBWSIAGGPCB-YFKPBYRVSA-N	C6H11NO4	CC(=O)OCC[C@@H](C(=O)O)N	L-alpha-amino acids	141.3303143
O-Acetyl-L-homoserine|C01077	179.1027079	-1	[M+NH4]+	FCXZBWSIAGGPCB-YFKPBYRVSA-N	C6H11NO4	CC(=O)OCC[C@@H](C(=O)O)N	L-alpha-amino acids	140.2896011
Protoporphyrinogen IX|C01079	569.3122561	-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	238.2617436
Protoporphyrinogen IX|C01079	551.3016561	-1	[M+H-H2O]+	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	236.7582359
Protoporphyrinogen IX|C01079	591.2942561	-1	[M+Na]+	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	240.0192988
Protoporphyrinogen IX|C01079	586.3388561	-1	[M+NH4]+	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	239.6305322
Reduced coenzyme F420|C01080	776.2022463	-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	248.3390539
Reduced coenzyme F420|C01080	758.1916463	-1	[M+H-H2O]+	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	248.3862357
Reduced coenzyme F420|C01080	798.1842463	-1	[M+Na]+	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	248.2099002
Reduced coenzyme F420|C01080	793.2288463	-1	[M+NH4]+	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	248.245847
Thiamin monophosphate|C01081	346.0859378	-1	[M+H]+	HZSAJDVWZRBGIF-UHFFFAOYSA-O	C12H18N4O4PS	CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)O	Thiamine phosphates	175.2027569
Thiamin monophosphate|C01081	328.0753378	-1	[M+H-H2O]+	HZSAJDVWZRBGIF-UHFFFAOYSA-O	C12H18N4O4PS	CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)O	Thiamine phosphates	172.34967
Thiamin monophosphate|C01081	368.0679378	-1	[M+Na]+	HZSAJDVWZRBGIF-UHFFFAOYSA-O	C12H18N4O4PS	CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)O	Thiamine phosphates	178.5920259
Thiamin monophosphate|C01081	363.1125378	-1	[M+NH4]+	HZSAJDVWZRBGIF-UHFFFAOYSA-O	C12H18N4O4PS	CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)O	Thiamine phosphates	177.8369449
alpha,alpha-Trehalose|C01083	343.1235117	-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	178.1333022
alpha,alpha-Trehalose|C01083	325.1129117	-1	[M+H-H2O]+	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	175.176964
alpha,alpha-Trehalose|C01083	365.1055117	-1	[M+Na]+	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	181.6473383
alpha,alpha-Trehalose|C01083	360.1501117	-1	[M+NH4]+	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	180.8642535
(R)-2-Hydroxyglutarate|C01087	149.0444734	-1	[M+H]+	HWXBTNAVRSUOJR-GSVOUGTGSA-N	C5H8O5	C(CC(=O)O)[C@H](C(=O)O)O	Short-chain hydroxy acids and derivatives	134.0343104
(R)-2-Hydroxyglutarate|C01087	131.0338734	-1	[M+H-H2O]+	HWXBTNAVRSUOJR-GSVOUGTGSA-N	C5H8O5	C(CC(=O)O)[C@H](C(=O)O)O	Short-chain hydroxy acids and derivatives	130.0098134
(R)-2-Hydroxyglutarate|C01087	171.0264734	-1	[M+Na]+	HWXBTNAVRSUOJR-GSVOUGTGSA-N	C5H8O5	C(CC(=O)O)[C@H](C(=O)O)O	Short-chain hydroxy acids and derivatives	138.8635891
(R)-2-Hydroxyglutarate|C01087	166.0710734	-1	[M+NH4]+	HWXBTNAVRSUOJR-GSVOUGTGSA-N	C5H8O5	C(CC(=O)O)[C@H](C(=O)O)O	Short-chain hydroxy acids and derivatives	137.782937
(R)-3,3-Dimethylmalate|C01088	163.0601235	-1	[M+H]+	KSAIICDEQGEQBK-VKHMYHEASA-N	C6H10O5	CC(C)([C@H](C(=O)O)O)C(=O)O	Hydroxy fatty acids	136.3612954
(R)-3,3-Dimethylmalate|C01088	145.0495235	-1	[M+H-H2O]+	KSAIICDEQGEQBK-VKHMYHEASA-N	C6H10O5	CC(C)([C@H](C(=O)O)O)C(=O)O	Hydroxy fatty acids	132.5290122
(R)-3,3-Dimethylmalate|C01088	185.0421235	-1	[M+Na]+	KSAIICDEQGEQBK-VKHMYHEASA-N	C6H10O5	CC(C)([C@H](C(=O)O)O)C(=O)O	Hydroxy fatty acids	140.9549474
(R)-3,3-Dimethylmalate|C01088	180.0867235	-1	[M+NH4]+	KSAIICDEQGEQBK-VKHMYHEASA-N	C6H10O5	CC(C)([C@H](C(=O)O)O)C(=O)O	Hydroxy fatty acids	139.9275066
(R)-3-Hydroxybutanoate|C01089	105.0546442	-1	[M+H]+	WHBMMWSBFZVSSR-GSVOUGTGSA-N	C4H8O3	C[C@H](CC(=O)O)O	Beta hydroxy acids and derivatives	126.7342587
(R)-3-Hydroxybutanoate|C01089	87.0440442	-1	[M+H-H2O]+	WHBMMWSBFZVSSR-GSVOUGTGSA-N	C4H8O3	C[C@H](CC(=O)O)O	Beta hydroxy acids and derivatives	122.416584
(R)-3-Hydroxybutanoate|C01089	127.0366442	-1	[M+Na]+	WHBMMWSBFZVSSR-GSVOUGTGSA-N	C4H8O3	C[C@H](CC(=O)O)O	Beta hydroxy acids and derivatives	131.9252677
(R)-3-Hydroxybutanoate|C01089	122.0812442	-1	[M+NH4]+	WHBMMWSBFZVSSR-GSVOUGTGSA-N	C4H8O3	C[C@H](CC(=O)O)O	Beta hydroxy acids and derivatives	130.7627047
16alpha-Hydroxysteroid|C01090	293.2475305	-1	[M+H]+	KVUXYQHEESDGIJ-QCQGDQOKSA-N	C19H32O2	CC12CCC3C(C1C[C@H](C2)O)CCC4C3(CCC(C4)O)C	Androgens and derivatives	178.0922418
16alpha-Hydroxysteroid|C01090	275.2369305	-1	[M+H-H2O]+	KVUXYQHEESDGIJ-QCQGDQOKSA-N	C19H32O2	CC12CCC3C(C1C[C@H](C2)O)CCC4C3(CCC(C4)O)C	Androgens and derivatives	175.0740112
16alpha-Hydroxysteroid|C01090	315.2295305	-1	[M+Na]+	KVUXYQHEESDGIJ-QCQGDQOKSA-N	C19H32O2	CC12CCC3C(C1C[C@H](C2)O)CCC4C3(CCC(C4)O)C	Androgens and derivatives	181.6874049
16alpha-Hydroxysteroid|C01090	310.2741305	-1	[M+NH4]+	KVUXYQHEESDGIJ-QCQGDQOKSA-N	C19H32O2	CC12CCC3C(C1C[C@H](C2)O)CCC4C3(CCC(C4)O)C	Androgens and derivatives	180.8854998
Deacetylvindoline|C01091	415.2227723	-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	198.7922092
Deacetylvindoline|C01091	397.2121723	-1	[M+H-H2O]+	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	196.3661019
Deacetylvindoline|C01091	437.2047723	-1	[M+Na]+	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	201.6645083
Deacetylvindoline|C01091	432.2493723	-1	[M+NH4]+	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	201.0255548
8-Amino-7-oxononanoate|C01092	188.1281435	-1	[M+H]+	GUAHPAJOXVYFON-UHFFFAOYSA-N	C9H17NO3	CC(C(=O)CCCCCC(=O)O)N	Medium-chain fatty acids	144.5245065
8-Amino-7-oxononanoate|C01092	170.1175435	-1	[M+H-H2O]+	GUAHPAJOXVYFON-UHFFFAOYSA-N	C9H17NO3	CC(C(=O)CCCCCC(=O)O)N	Medium-chain fatty acids	140.7719008
8-Amino-7-oxononanoate|C01092	210.1101435	-1	[M+Na]+	GUAHPAJOXVYFON-UHFFFAOYSA-N	C9H17NO3	CC(C(=O)CCCCCC(=O)O)N	Medium-chain fatty acids	149.019708
8-Amino-7-oxononanoate|C01092	205.1547435	-1	[M+NH4]+	GUAHPAJOXVYFON-UHFFFAOYSA-N	C9H17NO3	CC(C(=O)CCCCCC(=O)O)N	Medium-chain fatty acids	148.0145723
Cellobiono-1,5-lactone|C01093	341.1078616	-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	176.9484917
Cellobiono-1,5-lactone|C01093	323.0972616	-1	[M+H-H2O]+	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	173.9689322
Cellobiono-1,5-lactone|C01093	363.0898616	-1	[M+Na]+	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	180.4908544
Cellobiono-1,5-lactone|C01093	358.1344616	-1	[M+NH4]+	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	179.701386
D-Fructose 1-phosphate|C01094	261.0370187	-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	155.8758048
D-Fructose 1-phosphate|C01094	243.0264187	-1	[M+H-H2O]+	RHKKZBWRNHGJEZ-VRPWFDPXSA-N	C6H13O9P	C([C@@H]1[C@H]([C@@H](C(O1)(COP(=O)(O)O)O)O)O)O	Hexose phosphates	152.3248333
D-Fructose 1-phosphate|C01094	283.0190187	-1	[M+Na]+	RHKKZBWRNHGJEZ-VRPWFDPXSA-N	C6H13O9P	C([C@@H]1[C@H]([C@@H](C(O1)(COP(=O)(O)O)O)O)O)O	Hexose phosphates	160.1183504
D-Fructose 1-phosphate|C01094	278.0636187	-1	[M+NH4]+	RHKKZBWRNHGJEZ-VRPWFDPXSA-N	C6H13O9P	C([C@@H]1[C@H]([C@@H](C(O1)(COP(=O)(O)O)O)O)O)O	Hexose phosphates	159.1707914
D-Ribose 5-diphosphate|C01095	310.9927846	-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	164.1687847
D-Ribose 5-diphosphate|C01095	292.9821846	-1	[M+H-H2O]+	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	160.9663915
D-Ribose 5-diphosphate|C01095	332.9747846	-1	[M+Na]+	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	167.9841786
D-Ribose 5-diphosphate|C01095	328.0193846	-1	[M+NH4]+	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	167.1330659
L-Fuculose 1-phosphate|C01099	245.0421041	-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	152.5545302
L-Fuculose 1-phosphate|C01099	227.0315041	-1	[M+H-H2O]+	KNYGWWDTPGSEPD-LFRDXLMFSA-N	C6H13O8P	C[C@@H]([C@H]([C@H](C(=O)COP(=O)(O)O)O)O)O	Monosaccharide phosphates	149.1380914
L-Fuculose 1-phosphate|C01099	267.0241041	-1	[M+Na]+	KNYGWWDTPGSEPD-LFRDXLMFSA-N	C6H13O8P	C[C@@H]([C@H]([C@H](C(=O)COP(=O)(O)O)O)O)O	Monosaccharide phosphates	156.6359427
L-Fuculose 1-phosphate|C01099	262.0687041	-1	[M+NH4]+	KNYGWWDTPGSEPD-LFRDXLMFSA-N	C6H13O8P	C[C@@H]([C@H]([C@H](C(=O)COP(=O)(O)O)O)O)O	Monosaccharide phosphates	155.7244125
L-Histidinol phosphate|C01100	222.0638426	-1	[M+H]+	CWNDERHTHMWBSI-YFKPBYRVSA-N	C6H12N3O4P	C1=C(NC=N1)C[C@@H](COP(=O)(O)O)N	Phosphoethanolamines	148.1909834
L-Histidinol phosphate|C01100	204.0532426	-1	[M+H-H2O]+	CWNDERHTHMWBSI-YFKPBYRVSA-N	C6H12N3O4P	C1=C(NC=N1)C[C@@H](COP(=O)(O)O)N	Phosphoethanolamines	144.3811153
L-Histidinol phosphate|C01100	244.0458426	-1	[M+Na]+	CWNDERHTHMWBSI-YFKPBYRVSA-N	C6H12N3O4P	C1=C(NC=N1)C[C@@H](COP(=O)(O)O)N	Phosphoethanolamines	152.7513648
L-Histidinol phosphate|C01100	239.0904426	-1	[M+NH4]+	CWNDERHTHMWBSI-YFKPBYRVSA-N	C6H12N3O4P	C1=C(NC=N1)C[C@@H](COP(=O)(O)O)N	Phosphoethanolamines	151.7319865
O-Phospho-L-homoserine|C01102	200.0318738	-1	[M+H]+	FXDNYOANAXWZHG-VKHMYHEASA-N	C4H10NO6P	C(COP(=O)(O)O)[C@@H](C(=O)O)N	L-alpha-amino acids	142.9219637
O-Phospho-L-homoserine|C01102	182.0212738	-1	[M+H-H2O]+	FXDNYOANAXWZHG-VKHMYHEASA-N	C4H10NO6P	C(COP(=O)(O)O)[C@@H](C(=O)O)N	L-alpha-amino acids	139.2375515
O-Phospho-L-homoserine|C01102	222.0138738	-1	[M+Na]+	FXDNYOANAXWZHG-VKHMYHEASA-N	C4H10NO6P	C(COP(=O)(O)O)[C@@H](C(=O)O)N	L-alpha-amino acids	147.3329178
O-Phospho-L-homoserine|C01102	217.0584738	-1	[M+NH4]+	FXDNYOANAXWZHG-VKHMYHEASA-N	C4H10NO6P	C(COP(=O)(O)O)[C@@H](C(=O)O)N	L-alpha-amino acids	146.34687
Orotidine 5'-phosphate|C01103	369.032996	-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	176.3198835
Orotidine 5'-phosphate|C01103	351.022396	-1	[M+H-H2O]+	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	173.4951169
Orotidine 5'-phosphate|C01103	391.014996	-1	[M+Na]+	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	179.6729857
Orotidine 5'-phosphate|C01103	386.059596	-1	[M+NH4]+	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	178.9262094
Trimethylamine N-oxide|C01104	76.07571398	-1	[M+H]+	UYPYRKYUKCHHIB-UHFFFAOYSA-N	C3H9NO	C[N+](C)(C)[O-]	Trialkyl amine oxides	121.7225393
Trimethylamine N-oxide|C01104	58.06511398	-1	[M+H-H2O]+	UYPYRKYUKCHHIB-UHFFFAOYSA-N	C3H9NO	C[N+](C)(C)[O-]	Trialkyl amine oxides	117.4737851
Trimethylamine N-oxide|C01104	98.05771398	-1	[M+Na]+	UYPYRKYUKCHHIB-UHFFFAOYSA-N	C3H9NO	C[N+](C)(C)[O-]	Trialkyl amine oxides	126.8331581
Trimethylamine N-oxide|C01104	93.10231398	-1	[M+NH4]+	UYPYRKYUKCHHIB-UHFFFAOYSA-N	C3H9NO	C[N+](C)(C)[O-]	Trialkyl amine oxides	125.6883605
(R)-5-Phosphomevalonate|C01107	229.0471895	-1	[M+H]+	OKZYCXHTTZZYSK-ZCFIWIBFSA-N	C6H13O7P	C[C@@](CCOP(=O)(O)O)(CC(=O)O)O	Monoalkyl phosphates	149.7105631
(R)-5-Phosphomevalonate|C01107	211.0365895	-1	[M+H-H2O]+	OKZYCXHTTZZYSK-ZCFIWIBFSA-N	C6H13O7P	C[C@@](CCOP(=O)(O)O)(CC(=O)O)O	Monoalkyl phosphates	146.2086945
(R)-5-Phosphomevalonate|C01107	251.0291895	-1	[M+Na]+	OKZYCXHTTZZYSK-ZCFIWIBFSA-N	C6H13O7P	C[C@@](CCOP(=O)(O)O)(CC(=O)O)O	Monoalkyl phosphates	153.8973313
(R)-5-Phosphomevalonate|C01107	246.0737895	-1	[M+NH4]+	OKZYCXHTTZZYSK-ZCFIWIBFSA-N	C6H13O7P	C[C@@](CCOP(=O)(O)O)(CC(=O)O)O	Monoalkyl phosphates	152.9619491
1,2,3-Trihydroxybenzene|C01108	127.0389941	-1	[M+H]+	WQGWDDDVZFFDIG-UHFFFAOYSA-N	C6H6O3	C1=CC(=C(C(=C1)O)O)O	5-unsubstituted pyrrogallols	127.1018479
1,2,3-Trihydroxybenzene|C01108	109.0283941	-1	[M+H-H2O]+	WQGWDDDVZFFDIG-UHFFFAOYSA-N	C6H6O3	C1=CC(=C(C(=C1)O)O)O	5-unsubstituted pyrrogallols	122.2907856
1,2,3-Trihydroxybenzene|C01108	149.0209941	-1	[M+Na]+	WQGWDDDVZFFDIG-UHFFFAOYSA-N	C6H6O3	C1=CC(=C(C(=C1)O)O)O	5-unsubstituted pyrrogallols	132.8905343
1,2,3-Trihydroxybenzene|C01108	144.0655941	-1	[M+NH4]+	WQGWDDDVZFFDIG-UHFFFAOYSA-N	C6H6O3	C1=CC(=C(C(=C1)O)O)O	5-unsubstituted pyrrogallols	131.5936775
4-Methylene-L-glutamine|C01109	159.0764423	-1	[M+H]+	CEVQXWMPODOBRM-BYPYZUCNSA-N	C6H10N2O3	C=C(C[C@@H](C(=O)O)N)C(=O)N	L-alpha-amino acids	136.8193969
4-Methylene-L-glutamine|C01109	141.0658423	-1	[M+H-H2O]+	CEVQXWMPODOBRM-BYPYZUCNSA-N	C6H10N2O3	C=C(C[C@@H](C(=O)O)N)C(=O)N	L-alpha-amino acids	132.8749057
4-Methylene-L-glutamine|C01109	181.0584423	-1	[M+Na]+	CEVQXWMPODOBRM-BYPYZUCNSA-N	C6H10N2O3	C=C(C[C@@H](C(=O)O)N)C(=O)N	L-alpha-amino acids	141.5501152
4-Methylene-L-glutamine|C01109	176.1030423	-1	[M+NH4]+	CEVQXWMPODOBRM-BYPYZUCNSA-N	C6H10N2O3	C=C(C[C@@H](C(=O)O)N)C(=O)N	L-alpha-amino acids	140.4917667
5-Amino-2-oxopentanoic acid|C01110	132.0655432	-1	[M+H]+	BWHGMFYTDQEALD-UHFFFAOYSA-N	C5H9NO3	C(CC(=O)C(=O)O)CN	Short-chain keto acids and derivatives	130.224143
5-Amino-2-oxopentanoic acid|C01110	114.0549432	-1	[M+H-H2O]+	BWHGMFYTDQEALD-UHFFFAOYSA-N	C5H9NO3	C(CC(=O)C(=O)O)CN	Short-chain keto acids and derivatives	126.1016114
5-Amino-2-oxopentanoic acid|C01110	154.0475432	-1	[M+Na]+	BWHGMFYTDQEALD-UHFFFAOYSA-N	C5H9NO3	C(CC(=O)C(=O)O)CN	Short-chain keto acids and derivatives	135.1744323
5-Amino-2-oxopentanoic acid|C01110	149.0921432	-1	[M+NH4]+	BWHGMFYTDQEALD-UHFFFAOYSA-N	C5H9NO3	C(CC(=O)C(=O)O)CN	Short-chain keto acids and derivatives	134.0663734
7,8-Dihydroxykynurenate|C01111	222.0397224	-1	[M+H]+	TYPRWJJYCBNAQC-UHFFFAOYSA-N	C10H7NO5	C1=CC(=C(C2=C1C(=O)C=C(N2)C(=O)O)O)O	Quinoline carboxylic acids	146.6535465
7,8-Dihydroxykynurenate|C01111	204.0291224	-1	[M+H-H2O]+	TYPRWJJYCBNAQC-UHFFFAOYSA-N	C10H7NO5	C1=CC(=C(C2=C1C(=O)C=C(N2)C(=O)O)O)O	Quinoline carboxylic acids	142.4660953
7,8-Dihydroxykynurenate|C01111	244.0217224	-1	[M+Na]+	TYPRWJJYCBNAQC-UHFFFAOYSA-N	C10H7NO5	C1=CC(=C(C2=C1C(=O)C=C(N2)C(=O)O)O)O	Quinoline carboxylic acids	151.6743123
7,8-Dihydroxykynurenate|C01111	239.0663224	-1	[M+NH4]+	TYPRWJJYCBNAQC-UHFFFAOYSA-N	C10H7NO5	C1=CC(=C(C2=C1C(=O)C=C(N2)C(=O)O)O)O	Quinoline carboxylic acids	150.5512007
D-Arabinose 5-phosphate|C01112	231.026454	-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	149.4763878
D-Arabinose 5-phosphate|C01112	213.015854	-1	[M+H-H2O]+	PPQRONHOSHZGFQ-WDCZJNDASA-N	C5H11O8P	C([C@H]([C@H]([C@@H](C=O)O)O)O)OP(=O)(O)O	Pentose phosphates	145.9899515
D-Arabinose 5-phosphate|C01112	253.008454	-1	[M+Na]+	PPQRONHOSHZGFQ-WDCZJNDASA-N	C5H11O8P	C([C@H]([C@H]([C@@H](C=O)O)O)O)OP(=O)(O)O	Pentose phosphates	153.6438484
D-Arabinose 5-phosphate|C01112	248.053054	-1	[M+NH4]+	PPQRONHOSHZGFQ-WDCZJNDASA-N	C5H11O8P	C([C@H]([C@H]([C@@H](C=O)O)O)O)OP(=O)(O)O	Pentose phosphates	152.7128638
O-Succinyl-L-homoserine|C01118	220.0815872	-1	[M+H]+	GNISQJGXJIDKDJ-YFKPBYRVSA-N	C8H13NO6	C(COC(=O)CCC(=O)O)[C@@H](C(=O)O)N	L-alpha-amino acids	147.4951006
O-Succinyl-L-homoserine|C01118	202.0709872	-1	[M+H-H2O]+	GNISQJGXJIDKDJ-YFKPBYRVSA-N	C8H13NO6	C(COC(=O)CCC(=O)O)[C@@H](C(=O)O)N	L-alpha-amino acids	144.1274751
O-Succinyl-L-homoserine|C01118	242.0635872	-1	[M+Na]+	GNISQJGXJIDKDJ-YFKPBYRVSA-N	C8H13NO6	C(COC(=O)CCC(=O)O)[C@@H](C(=O)O)N	L-alpha-amino acids	151.5187148
O-Succinyl-L-homoserine|C01118	237.1081872	-1	[M+NH4]+	GNISQJGXJIDKDJ-YFKPBYRVSA-N	C8H13NO6	C(COC(=O)CCC(=O)O)[C@@H](C(=O)O)N	L-alpha-amino acids	150.6200443
Oxidized dithiothreitol|C01119	153.0038716	-1	[M+H]+	YPGMOWHXEQDBBV-IMJSIDKUSA-N	C4H8O2S2	C1[C@@H]([C@H](CSS1)O)O	Dithianes	131.2858531
Oxidized dithiothreitol|C01119	134.9932716	-1	[M+H-H2O]+	YPGMOWHXEQDBBV-IMJSIDKUSA-N	C4H8O2S2	C1[C@@H]([C@H](CSS1)O)O	Dithianes	126.7351226
Oxidized dithiothreitol|C01119	174.9858716	-1	[M+Na]+	YPGMOWHXEQDBBV-IMJSIDKUSA-N	C4H8O2S2	C1[C@@H]([C@H](CSS1)O)O	Dithianes	136.7548953
Oxidized dithiothreitol|C01119	170.0304716	-1	[M+NH4]+	YPGMOWHXEQDBBV-IMJSIDKUSA-N	C4H8O2S2	C1[C@@H]([C@H](CSS1)O)O	Dithianes	135.530272
Sphinganine 1-phosphate|C01120	382.2717103	-1	[M+H]+	YHEDRJPUIRMZMP-ZWKOTPCHSA-N	C18H40NO5P	CCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)(O)O)N)O	Phosphosphingolipids	203.3412355
Sphinganine 1-phosphate|C01120	364.2611103	-1	[M+H-H2O]+	YHEDRJPUIRMZMP-ZWKOTPCHSA-N	C18H40NO5P	CCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)(O)O)N)O	Phosphosphingolipids	200.9982058
Sphinganine 1-phosphate|C01120	404.2537103	-1	[M+Na]+	YHEDRJPUIRMZMP-ZWKOTPCHSA-N	C18H40NO5P	CCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)(O)O)N)O	Phosphosphingolipids	206.1165614
Sphinganine 1-phosphate|C01120	399.2983103	-1	[M+NH4]+	YHEDRJPUIRMZMP-ZWKOTPCHSA-N	C18H40NO5P	CCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)(O)O)N)O	Phosphosphingolipids	205.4990452
Streptidine 6-phosphate|C01121	343.1125837	-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	173.6108548
Streptidine 6-phosphate|C01121	325.1019837	-1	[M+H-H2O]+	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	170.8310575
Streptidine 6-phosphate|C01121	365.0945837	-1	[M+Na]+	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	176.9105503
Streptidine 6-phosphate|C01121	360.1391837	-1	[M+NH4]+	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	176.1756728
(-)-trans-Isopiperitenol|C01123	153.1274153	-1	[M+H]+	OLAKPNFIICOONC-ZJUUUORDSA-N	C10H16O	CC1=C[C@@H]([C@H](CC1)C(=C)C)O	Menthane monoterpenoids	133.5542728
(-)-trans-Isopiperitenol|C01123	135.1168153	-1	[M+H-H2O]+	OLAKPNFIICOONC-ZJUUUORDSA-N	C10H16O	CC1=C[C@@H]([C@H](CC1)C(=C)C)O	Menthane monoterpenoids	129.0741577
(-)-trans-Isopiperitenol|C01123	175.1094153	-1	[M+Na]+	OLAKPNFIICOONC-ZJUUUORDSA-N	C10H16O	CC1=C[C@@H]([C@H](CC1)C(=C)C)O	Menthane monoterpenoids	138.9371564
(-)-trans-Isopiperitenol|C01123	170.1540153	-1	[M+NH4]+	OLAKPNFIICOONC-ZJUUUORDSA-N	C10H16O	CC1=C[C@@H]([C@H](CC1)C(=C)C)O	Menthane monoterpenoids	137.7319512
18-Hydroxycorticosterone|C01124	363.2166243	-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	188.7722454
18-Hydroxycorticosterone|C01124	345.2060243	-1	[M+H-H2O]+	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	186.1818302
18-Hydroxycorticosterone|C01124	385.1986243	-1	[M+Na]+	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	191.8435011
18-Hydroxycorticosterone|C01124	380.2432243	-1	[M+NH4]+	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	191.1598557
Dihydro-4,4-dimethyl-2,3-furandione|C01125	129.0546442	-1	[M+H]+	HRTOQFBQOFIFEE-UHFFFAOYSA-N	C6H8O3	CC1(COC(=O)C1=O)C	Gamma butyrolactones	125.0014221
Dihydro-4,4-dimethyl-2,3-furandione|C01125	111.0440442	-1	[M+H-H2O]+	HRTOQFBQOFIFEE-UHFFFAOYSA-N	C6H8O3	CC1(COC(=O)C1=O)C	Gamma butyrolactones	120.3567222
Dihydro-4,4-dimethyl-2,3-furandione|C01125	151.0366442	-1	[M+Na]+	HRTOQFBQOFIFEE-UHFFFAOYSA-N	C6H8O3	CC1(COC(=O)C1=O)C	Gamma butyrolactones	130.587138
Dihydro-4,4-dimethyl-2,3-furandione|C01125	146.0812442	-1	[M+NH4]+	HRTOQFBQOFIFEE-UHFFFAOYSA-N	C6H8O3	CC1(COC(=O)C1=O)C	Gamma butyrolactones	129.3360261
(2E,6E)-Farnesol|C01126	223.2056657	-1	[M+H]+	CRDAMVZIKSXKFV-YFVJMOTDSA-N	C15H26O	CC(=CCC/C(=C/CC/C(=C/CO)/C)/C)C	Sesquiterpenoids	158.9580437
(2E,6E)-Farnesol|C01126	205.1950657	-1	[M+H-H2O]+	CRDAMVZIKSXKFV-YFVJMOTDSA-N	C15H26O	CC(=CCC/C(=C/CC/C(=C/CO)/C)/C)C	Sesquiterpenoids	155.3937772
(2E,6E)-Farnesol|C01126	245.1876657	-1	[M+Na]+	CRDAMVZIKSXKFV-YFVJMOTDSA-N	C15H26O	CC(=CCC/C(=C/CC/C(=C/CO)/C)/C)C	Sesquiterpenoids	163.2249153
(2E,6E)-Farnesol|C01126	240.2322657	-1	[M+NH4]+	CRDAMVZIKSXKFV-YFVJMOTDSA-N	C15H26O	CC(=CCC/C(=C/CC/C(=C/CO)/C)/C)C	Sesquiterpenoids	162.2710971
4-Hydroxy-2-oxoglutarate|C01127	163.023738	-1	[M+H]+	WXSKVKPSMAHCSG-UHFFFAOYSA-N	C5H6O6	C(C(C(=O)O)O)C(=O)C(=O)O	Gamma-keto acids and derivatives	135.9600178
4-Hydroxy-2-oxoglutarate|C01127	145.013138	-1	[M+H-H2O]+	WXSKVKPSMAHCSG-UHFFFAOYSA-N	C5H6O6	C(C(C(=O)O)O)C(=O)C(=O)O	Gamma-keto acids and derivatives	131.9976647
4-Hydroxy-2-oxoglutarate|C01127	185.005738	-1	[M+Na]+	WXSKVKPSMAHCSG-UHFFFAOYSA-N	C5H6O6	C(C(C(=O)O)O)C(=O)C(=O)O	Gamma-keto acids and derivatives	140.7124289
4-Hydroxy-2-oxoglutarate|C01127	180.050338	-1	[M+NH4]+	WXSKVKPSMAHCSG-UHFFFAOYSA-N	C5H6O6	C(C(C(=O)O)O)C(=O)C(=O)O	Gamma-keto acids and derivatives	139.6492008
N-Acetyl-D-glucosaminate|C01133	238.0921519	-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	152.1127987
N-Acetyl-D-glucosaminate|C01133	220.0815519	-1	[M+H-H2O]+	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	148.7255259
N-Acetyl-D-glucosaminate|C01133	260.0741519	-1	[M+Na]+	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	156.15909
N-Acetyl-D-glucosaminate|C01133	255.1187519	-1	[M+NH4]+	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	155.2554313
Pantetheine 4'-phosphate|C01134	359.1036589	-1	[M+H]+	JDMUPRLRUUMCTL-VIFPVBQESA-N	C11H23N2O7PS	CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O	Monoalkyl phosphates	176.9936529
Pantetheine 4'-phosphate|C01134	341.0930589	-1	[M+H-H2O]+	JDMUPRLRUUMCTL-VIFPVBQESA-N	C11H23N2O7PS	CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O	Monoalkyl phosphates	174.6556749
Pantetheine 4'-phosphate|C01134	381.0856589	-1	[M+Na]+	JDMUPRLRUUMCTL-VIFPVBQESA-N	C11H23N2O7PS	CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O	Monoalkyl phosphates	179.7577925
Pantetheine 4'-phosphate|C01134	376.1302589	-1	[M+NH4]+	JDMUPRLRUUMCTL-VIFPVBQESA-N	C11H23N2O7PS	CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O	Monoalkyl phosphates	179.1432818
S-Acetyldihydrolipoamide|C01136	250.093021	-1	[M+H]+	ARGXEXVCHMNAQU-UHFFFAOYSA-N	C10H19NO2S2	CC(=O)SC(CCCCC(=O)N)CCS	Fatty amides	155.7477505
S-Acetyldihydrolipoamide|C01136	232.082421	-1	[M+H-H2O]+	ARGXEXVCHMNAQU-UHFFFAOYSA-N	C10H19NO2S2	CC(=O)SC(CCCCC(=O)N)CCS	Fatty amides	152.5731194
S-Acetyldihydrolipoamide|C01136	272.075021	-1	[M+Na]+	ARGXEXVCHMNAQU-UHFFFAOYSA-N	C10H19NO2S2	CC(=O)SC(CCCCC(=O)N)CCS	Fatty amides	159.5352272
S-Acetyldihydrolipoamide|C01136	267.119621	-1	[M+NH4]+	ARGXEXVCHMNAQU-UHFFFAOYSA-N	C10H19NO2S2	CC(=O)SC(CCCCC(=O)N)CCS	Fatty amides	158.689839
S-Adenosylmethioninamine|C01137	356.1625348	-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	180.9530256
S-Adenosylmethioninamine|C01137	338.1519348	-1	[M+H-H2O]+	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	178.4399388
S-Adenosylmethioninamine|C01137	378.1445348	-1	[M+Na]+	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	183.9286933
S-Adenosylmethioninamine|C01137	373.1891348	-1	[M+NH4]+	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	183.2667115
Streptomycin 6-phosphate|C01138	662.2393005	-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	235.3900617
Streptomycin 6-phosphate|C01138	644.2287005	-1	[M+H-H2O]+	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	234.7252332
Streptomycin 6-phosphate|C01138	684.2213005	-1	[M+Na]+	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	236.1186539
Streptomycin 6-phosphate|C01138	679.2659005	-1	[M+NH4]+	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	235.9623375
(3S)-3,6-Diaminohexanoate|C01142	147.1128278	-1	[M+H]+	QKEWQOJCHPFEAF-YFKPBYRVSA-N	C6H14N2O2	C(C[C@@H](CC(=O)O)N)CN	Beta amino acids and derivatives	133.5410426
(3S)-3,6-Diaminohexanoate|C01142	129.1022278	-1	[M+H-H2O]+	QKEWQOJCHPFEAF-YFKPBYRVSA-N	C6H14N2O2	C(C[C@@H](CC(=O)O)N)CN	Beta amino acids and derivatives	129.5608726
(3S)-3,6-Diaminohexanoate|C01142	169.0948278	-1	[M+Na]+	QKEWQOJCHPFEAF-YFKPBYRVSA-N	C6H14N2O2	C(C[C@@H](CC(=O)O)N)CN	Beta amino acids and derivatives	138.3164496
(3S)-3,6-Diaminohexanoate|C01142	164.1394278	-1	[M+NH4]+	QKEWQOJCHPFEAF-YFKPBYRVSA-N	C6H14N2O2	C(C[C@@H](CC(=O)O)N)CN	Beta amino acids and derivatives	137.2479188
(R)-5-Diphosphomevalonate|C01143	309.01352	-1	[M+H]+	SIGQQUBJQXSAMW-ZCFIWIBFSA-N	C6H14O10P2	C[C@@](CCOP(=O)(O)OP(=O)(O)O)(CC(=O)O)O	Organic pyrophosphates	164.528481
(R)-5-Diphosphomevalonate|C01143	291.00292	-1	[M+H-H2O]+	SIGQQUBJQXSAMW-ZCFIWIBFSA-N	C6H14O10P2	C[C@@](CCOP(=O)(O)OP(=O)(O)O)(CC(=O)O)O	Organic pyrophosphates	161.5459344
(R)-5-Diphosphomevalonate|C01143	330.99552	-1	[M+Na]+	SIGQQUBJQXSAMW-ZCFIWIBFSA-N	C6H14O10P2	C[C@@](CCOP(=O)(O)OP(=O)(O)O)(CC(=O)O)O	Organic pyrophosphates	168.0784106
(R)-5-Diphosphomevalonate|C01143	326.04012	-1	[M+NH4]+	SIGQQUBJQXSAMW-ZCFIWIBFSA-N	C6H14O10P2	C[C@@](CCOP(=O)(O)OP(=O)(O)O)(CC(=O)O)O	Organic pyrophosphates	167.2868629
(S)-3-Hydroxybutanoyl-CoA|C01144	854.1592887	-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	257.140528
(S)-3-Hydroxybutanoyl-CoA|C01144	836.1486887	-1	[M+H-H2O]+	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	257.5718565
(S)-3-Hydroxybutanoyl-CoA|C01144	876.1412887	-1	[M+Na]+	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	256.5505871
(S)-3-Hydroxybutanoyl-CoA|C01144	871.1858887	-1	[M+NH4]+	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	256.6896266
2-Hydroxy-3-oxopropanoate|C01146	105.0182586	-1	[M+H]+	QWBAFPFNGRFSFB-UHFFFAOYSA-N	C3H4O4	C(=O)C(C(=O)O)O	Monosaccharides	127.6850613
2-Hydroxy-3-oxopropanoate|C01146	87.0076586	-1	[M+H-H2O]+	QWBAFPFNGRFSFB-UHFFFAOYSA-N	C3H4O4	C(=O)C(C(=O)O)O	Monosaccharides	123.3747641
2-Hydroxy-3-oxopropanoate|C01146	127.0002586	-1	[M+Na]+	QWBAFPFNGRFSFB-UHFFFAOYSA-N	C3H4O4	C(=O)C(C(=O)O)O	Monosaccharides	132.8670166
2-Hydroxy-3-oxopropanoate|C01146	122.0448586	-1	[M+NH4]+	QWBAFPFNGRFSFB-UHFFFAOYSA-N	C3H4O4	C(=O)C(C(=O)O)O	Monosaccharides	131.7064994
2-Hydroxycyclohexan-1-one|C01147	115.0753796	-1	[M+H]+	ODZTXUXIYGJLMC-UHFFFAOYSA-N	C6H10O2	C1CCC(=O)C(C1)O	Cyclic alcohols and derivatives	125.7158631
2-Hydroxycyclohexan-1-one|C01147	97.0647796	-1	[M+H-H2O]+	ODZTXUXIYGJLMC-UHFFFAOYSA-N	C6H10O2	C1CCC(=O)C(C1)O	Cyclic alcohols and derivatives	120.9133645
2-Hydroxycyclohexan-1-one|C01147	137.0573796	-1	[M+Na]+	ODZTXUXIYGJLMC-UHFFFAOYSA-N	C6H10O2	C1CCC(=O)C(C1)O	Cyclic alcohols and derivatives	131.4952046
2-Hydroxycyclohexan-1-one|C01147	132.1019796	-1	[M+NH4]+	ODZTXUXIYGJLMC-UHFFFAOYSA-N	C6H10O2	C1CCC(=O)C(C1)O	Cyclic alcohols and derivatives	130.2003488
4-Trimethylammoniobutanal|C01149	131.1304893	-1	[M+H]+	OITBLCDWXSXNCN-UHFFFAOYSA-N	C7H16NO	C[N+](C)(C)CCCC=O	Alpha-hydrogen aldehydes	128.729791
4-Trimethylammoniobutanal|C01149	113.1198893	-1	[M+H-H2O]+	OITBLCDWXSXNCN-UHFFFAOYSA-N	C7H16NO	C[N+](C)(C)CCCC=O	Alpha-hydrogen aldehydes	124.8060531
4-Trimethylammoniobutanal|C01149	153.1124893	-1	[M+Na]+	OITBLCDWXSXNCN-UHFFFAOYSA-N	C7H16NO	C[N+](C)(C)CCCC=O	Alpha-hydrogen aldehydes	133.4384575
4-Trimethylammoniobutanal|C01149	148.1570893	-1	[M+NH4]+	OITBLCDWXSXNCN-UHFFFAOYSA-N	C7H16NO	C[N+](C)(C)CCCC=O	Alpha-hydrogen aldehydes	132.3847668
D-Ribose 1,5-bisphosphate|C01151	310.9927846	-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	164.422564
D-Ribose 1,5-bisphosphate|C01151	292.9821846	-1	[M+H-H2O]+	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	161.2195463
D-Ribose 1,5-bisphosphate|C01151	332.9747846	-1	[M+Na]+	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	168.2387286
D-Ribose 1,5-bisphosphate|C01151	328.0193846	-1	[M+NH4]+	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	167.3874414
N(pi)-Methyl-L-histidine|C01152	170.0924267	-1	[M+H]+	JDHILDINMRGULE-LURJTMIESA-N	C7H11N3O2	CN1C=NC=C1C[C@@H](C(=O)O)N	Histidine and derivatives	137.8789027
N(pi)-Methyl-L-histidine|C01152	152.0818267	-1	[M+H-H2O]+	JDHILDINMRGULE-LURJTMIESA-N	C7H11N3O2	CN1C=NC=C1C[C@@H](C(=O)O)N	Histidine and derivatives	133.6357563
N(pi)-Methyl-L-histidine|C01152	192.0744267	-1	[M+Na]+	JDHILDINMRGULE-LURJTMIESA-N	C7H11N3O2	CN1C=NC=C1C[C@@H](C(=O)O)N	Histidine and derivatives	142.9710766
N(pi)-Methyl-L-histidine|C01152	187.1190267	-1	[M+NH4]+	JDHILDINMRGULE-LURJTMIESA-N	C7H11N3O2	CN1C=NC=C1C[C@@H](C(=O)O)N	Histidine and derivatives	141.8315433
Quercetin 3,3'-bissulfate|C01155	462.9635825	-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	197.3022855
Quercetin 3,3'-bissulfate|C01155	444.9529825	-1	[M+H-H2O]+	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	194.7204096
Quercetin 3,3'-bissulfate|C01155	484.9455825	-1	[M+Na]+	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	200.3574151
Quercetin 3,3'-bissulfate|C01155	479.9901825	-1	[M+NH4]+	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	199.6779451
Quercetin 3,4'-bissulfate|C01156	462.9635825	-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	197.2541548
Quercetin 3,4'-bissulfate|C01156	444.9529825	-1	[M+H-H2O]+	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	194.6916641
Quercetin 3,4'-bissulfate|C01156	484.9455825	-1	[M+Na]+	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	200.2857159
Quercetin 3,4'-bissulfate|C01156	479.9901825	-1	[M+NH4]+	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	199.6115497
1-O-Galloyl-beta-D-glucose|C01158	333.0816468	-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	175.07651
1-O-Galloyl-beta-D-glucose|C01158	315.0710468	-1	[M+H-H2O]+	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	171.9642004
1-O-Galloyl-beta-D-glucose|C01158	355.0636468	-1	[M+Na]+	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	178.7807484
1-O-Galloyl-beta-D-glucose|C01158	350.1082468	-1	[M+NH4]+	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	177.9548057
2,3-Bisphospho-D-glycerate|C01159	266.9665698	-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	154.7429784
2,3-Bisphospho-D-glycerate|C01159	248.9559698	-1	[M+H-H2O]+	XOHUEYCVLUUEJJ-UWTATZPHSA-N	C3H8O10P2	C([C@H](C(=O)O)OP(=O)(O)O)OP(=O)(O)O	Sugar acids and derivatives	151.4496604
2,3-Bisphospho-D-glycerate|C01159	288.9485698	-1	[M+Na]+	XOHUEYCVLUUEJJ-UWTATZPHSA-N	C3H8O10P2	C([C@H](C(=O)O)OP(=O)(O)O)OP(=O)(O)O	Sugar acids and derivatives	158.6733083
2,3-Bisphospho-D-glycerate|C01159	283.9931698	-1	[M+NH4]+	XOHUEYCVLUUEJJ-UWTATZPHSA-N	C3H8O10P2	C([C@H](C(=O)O)OP(=O)(O)O)OP(=O)(O)O	Sugar acids and derivatives	157.7959109
3,4-Dihydroxyphenylacetate|C01161	169.0495588	-1	[M+H]+	CFFZDZCDUFSOFZ-UHFFFAOYSA-N	C8H8O4	C1=CC(=C(C=C1CC(=O)O)O)O	Catechols	135.9463543
3,4-Dihydroxyphenylacetate|C01161	151.0389588	-1	[M+H-H2O]+	CFFZDZCDUFSOFZ-UHFFFAOYSA-N	C8H8O4	C1=CC(=C(C=C1CC(=O)O)O)O	Catechols	131.5812189
3,4-Dihydroxyphenylacetate|C01161	191.0315588	-1	[M+Na]+	CFFZDZCDUFSOFZ-UHFFFAOYSA-N	C8H8O4	C1=CC(=C(C=C1CC(=O)O)O)O	Catechols	141.1873448
3,4-Dihydroxyphenylacetate|C01161	186.0761588	-1	[M+NH4]+	CFFZDZCDUFSOFZ-UHFFFAOYSA-N	C8H8O4	C1=CC(=C(C=C1CC(=O)O)O)O	Catechols	140.0142732
3-(Pyrazol-1-yl)-L-alanine|C01162	156.0767766	-1	[M+H]+	PIGOPELHGLPKLL-YFKPBYRVSA-N	C6H9N3O2	C1=CN(N=C1)C[C@@H](C(=O)O)N	L-alpha-amino acids	134.9358588
3-(Pyrazol-1-yl)-L-alanine|C01162	138.0661766	-1	[M+H-H2O]+	PIGOPELHGLPKLL-YFKPBYRVSA-N	C6H9N3O2	C1=CN(N=C1)C[C@@H](C(=O)O)N	L-alpha-amino acids	130.6563212
3-(Pyrazol-1-yl)-L-alanine|C01162	178.0587766	-1	[M+Na]+	PIGOPELHGLPKLL-YFKPBYRVSA-N	C6H9N3O2	C1=CN(N=C1)C[C@@H](C(=O)O)N	L-alpha-amino acids	140.0733557
3-(Pyrazol-1-yl)-L-alanine|C01162	173.1033766	-1	[M+NH4]+	PIGOPELHGLPKLL-YFKPBYRVSA-N	C6H9N3O2	C1=CN(N=C1)C[C@@H](C(=O)O)N	L-alpha-amino acids	138.9235202
3-Carboxy-cis,cis-muconate|C01163	187.023738	-1	[M+H]+	KJOVGYUGXHIVAY-BXTBVDPRSA-N	C7H6O6	C(=C\C(=O)O)\C(=C/C(=O)O)\C(=O)O	Tricarboxylic acids and derivatives	140.1442354
3-Carboxy-cis,cis-muconate|C01163	169.013138	-1	[M+H-H2O]+	KJOVGYUGXHIVAY-BXTBVDPRSA-N	C7H6O6	C(=C\C(=O)O)\C(=C/C(=O)O)\C(=O)O	Tricarboxylic acids and derivatives	136.2801723
3-Carboxy-cis,cis-muconate|C01163	209.005738	-1	[M+Na]+	KJOVGYUGXHIVAY-BXTBVDPRSA-N	C7H6O6	C(=C\C(=O)O)\C(=C/C(=O)O)\C(=O)O	Tricarboxylic acids and derivatives	144.7752791
3-Carboxy-cis,cis-muconate|C01163	204.050338	-1	[M+NH4]+	KJOVGYUGXHIVAY-BXTBVDPRSA-N	C7H6O6	C(=C\C(=O)O)\C(=C/C(=O)O)\C(=O)O	Tricarboxylic acids and derivatives	143.7395417
7-Dehydrocholesterol|C01164	385.3465164	-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	203.4946117
7-Dehydrocholesterol|C01164	367.3359164	-1	[M+H-H2O]+	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	201.258106
7-Dehydrocholesterol|C01164	407.3285164	-1	[M+Na]+	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	206.1444343
7-Dehydrocholesterol|C01164	402.3731164	-1	[M+NH4]+	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	205.5547749
L-Glutamate 5-semialdehyde|C01165	132.0655432	-1	[M+H]+	KABXUUFDPUOJMW-BYPYZUCNSA-N	C5H9NO3	C(C[C@@H](C(=O)O)N)C=O	L-alpha-amino acids	131.2311551
L-Glutamate 5-semialdehyde|C01165	114.0549432	-1	[M+H-H2O]+	KABXUUFDPUOJMW-BYPYZUCNSA-N	C5H9NO3	C(C[C@@H](C(=O)O)N)C=O	L-alpha-amino acids	127.1244686
L-Glutamate 5-semialdehyde|C01165	154.0475432	-1	[M+Na]+	KABXUUFDPUOJMW-BYPYZUCNSA-N	C5H9NO3	C(C[C@@H](C(=O)O)N)C=O	L-alpha-amino acids	136.1619627
L-Glutamate 5-semialdehyde|C01165	149.0921432	-1	[M+NH4]+	KABXUUFDPUOJMW-BYPYZUCNSA-N	C5H9NO3	C(C[C@@H](C(=O)O)N)C=O	L-alpha-amino acids	135.058309
Pseudouridine 5'-phosphate|C01168	325.0431667	-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	170.0696972
Pseudouridine 5'-phosphate|C01168	307.0325667	-1	[M+H-H2O]+	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	166.8274163
Pseudouridine 5'-phosphate|C01168	347.0251667	-1	[M+Na]+	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	173.9326629
Pseudouridine 5'-phosphate|C01168	342.0697667	-1	[M+NH4]+	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	173.0709322
S-Succinyldihydrolipoamide|C01169	308.0985003	-1	[M+H]+	KWKBJWYJJBQOAE-UHFFFAOYSA-N	C12H21NO4S2	C(CCC(=O)N)CC(CCSC(=O)CCC(=O)O)S	Thia fatty acids	166.6104294
S-Succinyldihydrolipoamide|C01169	290.0879003	-1	[M+H-H2O]+	KWKBJWYJJBQOAE-UHFFFAOYSA-N	C12H21NO4S2	C(CCC(=O)N)CC(CCSC(=O)CCC(=O)O)S	Thia fatty acids	163.9871935
S-Succinyldihydrolipoamide|C01169	330.0805003	-1	[M+Na]+	KWKBJWYJJBQOAE-UHFFFAOYSA-N	C12H21NO4S2	C(CCC(=O)N)CC(CCSC(=O)CCC(=O)O)S	Thia fatty acids	169.7244051
S-Succinyldihydrolipoamide|C01169	325.1251003	-1	[M+NH4]+	KWKBJWYJJBQOAE-UHFFFAOYSA-N	C12H21NO4S2	C(CCC(=O)N)CC(CCSC(=O)CCC(=O)O)S	Thia fatty acids	169.0308791
1,3,8-Naphthalenertriol|C01173	177.0546442	-1	[M+H]+	USWUTUCXLQBQCG-UHFFFAOYSA-N	C10H8O3	C1=CC2=CC(=CC(=C2C(=C1)O)O)O	Naphthols and derivatives	137.2413566
1,3,8-Naphthalenertriol|C01173	159.0440442	-1	[M+H-H2O]+	USWUTUCXLQBQCG-UHFFFAOYSA-N	C10H8O3	C1=CC2=CC(=CC(=C2C(=C1)O)O)O	Naphthols and derivatives	132.7405012
1,3,8-Naphthalenertriol|C01173	199.0366442	-1	[M+Na]+	USWUTUCXLQBQCG-UHFFFAOYSA-N	C10H8O3	C1=CC2=CC(=CC(=C2C(=C1)O)O)O	Naphthols and derivatives	142.6473705
1,3,8-Naphthalenertriol|C01173	194.0812442	-1	[M+NH4]+	USWUTUCXLQBQCG-UHFFFAOYSA-N	C10H8O3	C1=CC2=CC(=CC(=C2C(=C1)O)O)O	Naphthols and derivatives	141.4371595
1-O-Sinapoyl-beta-D-glucose|C01175	387.1285971	-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	190.6982501
1-O-Sinapoyl-beta-D-glucose|C01175	369.1179971	-1	[M+H-H2O]+	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	187.9641199
1-O-Sinapoyl-beta-D-glucose|C01175	409.1105971	-1	[M+Na]+	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	193.9407957
1-O-Sinapoyl-beta-D-glucose|C01175	404.1551971	-1	[M+NH4]+	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	193.2189325
17alpha-Hydroxyprogesterone|C01176	331.2267951	-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	183.0877424
17alpha-Hydroxyprogesterone|C01176	313.2161951	-1	[M+H-H2O]+	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	180.2246179
17alpha-Hydroxyprogesterone|C01176	353.2087951	-1	[M+Na]+	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	186.4940336
17alpha-Hydroxyprogesterone|C01176	348.2533951	-1	[M+NH4]+	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	185.7346581
Inositol 1-phosphate|C01177	261.0370187	-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	157.3023943
Inositol 1-phosphate|C01177	243.0264187	-1	[M+H-H2O]+	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	153.8074753
Inositol 1-phosphate|C01177	283.0190187	-1	[M+Na]+	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	161.4761687
Inositol 1-phosphate|C01177	278.0636187	-1	[M+NH4]+	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	160.5441462
3-(4-Hydroxyphenyl)pyruvate|C01179	181.0495588	-1	[M+H]+	KKADPXVIOXHVKN-UHFFFAOYSA-N	C9H8O4	C1=CC(=CC=C1CC(=O)C(=O)O)O	Phenylpyruvic acid derivatives	138.1837677
3-(4-Hydroxyphenyl)pyruvate|C01179	163.0389588	-1	[M+H-H2O]+	KKADPXVIOXHVKN-UHFFFAOYSA-N	C9H8O4	C1=CC(=CC=C1CC(=O)C(=O)O)O	Phenylpyruvic acid derivatives	133.9199664
3-(4-Hydroxyphenyl)pyruvate|C01179	203.0315588	-1	[M+Na]+	KKADPXVIOXHVKN-UHFFFAOYSA-N	C9H8O4	C1=CC(=CC=C1CC(=O)C(=O)O)O	Phenylpyruvic acid derivatives	143.3004235
3-(4-Hydroxyphenyl)pyruvate|C01179	198.0761588	-1	[M+NH4]+	KKADPXVIOXHVKN-UHFFFAOYSA-N	C9H8O4	C1=CC(=CC=C1CC(=O)C(=O)O)O	Phenylpyruvic acid derivatives	142.1554406
4-Methylthio-2-oxobutanoic acid|C01180	149.0267152	-1	[M+H]+	SXFSQZDSUWACKX-UHFFFAOYSA-N	C5H8O3S	CSCCC(=O)C(=O)O	Thia fatty acids	131.9353097
4-Methylthio-2-oxobutanoic acid|C01180	131.0161152	-1	[M+H-H2O]+	SXFSQZDSUWACKX-UHFFFAOYSA-N	C5H8O3S	CSCCC(=O)C(=O)O	Thia fatty acids	127.9778949
4-Methylthio-2-oxobutanoic acid|C01180	171.0087152	-1	[M+Na]+	SXFSQZDSUWACKX-UHFFFAOYSA-N	C5H8O3S	CSCCC(=O)C(=O)O	Thia fatty acids	136.6829863
4-Methylthio-2-oxobutanoic acid|C01180	166.0533152	-1	[M+NH4]+	SXFSQZDSUWACKX-UHFFFAOYSA-N	C5H8O3S	CSCCC(=O)C(=O)O	Thia fatty acids	135.6207023
4-Trimethylammoniobutanoate|C01181	147.1254039	-1	[M+H]+	JHPNVNIEXXLNTR-UHFFFAOYSA-O	C7H16NO2	C[N+](C)(C)CCCC(=O)O	Straight chain fatty acids	132.0837589
4-Trimethylammoniobutanoate|C01181	129.1148039	-1	[M+H-H2O]+	JHPNVNIEXXLNTR-UHFFFAOYSA-O	C7H16NO2	C[N+](C)(C)CCCC(=O)O	Straight chain fatty acids	128.2662093
4-Trimethylammoniobutanoate|C01181	169.1074039	-1	[M+Na]+	JHPNVNIEXXLNTR-UHFFFAOYSA-O	C7H16NO2	C[N+](C)(C)CCCC(=O)O	Straight chain fatty acids	136.6615485
4-Trimethylammoniobutanoate|C01181	164.1520039	-1	[M+NH4]+	JHPNVNIEXXLNTR-UHFFFAOYSA-O	C7H16NO2	C[N+](C)(C)CCCC(=O)O	Straight chain fatty acids	135.6374804
D-Ribulose 1,5-bisphosphate|C01182	310.9927846	-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	162.5714311
D-Ribulose 1,5-bisphosphate|C01182	292.9821846	-1	[M+H-H2O]+	YAHZABJORDUQGO-NQXXGFSBSA-N	C5H12O11P2	C([C@H]([C@H](C(=O)COP(=O)(O)O)O)O)OP(=O)(O)O	Pentose phosphates	159.5737625
D-Ribulose 1,5-bisphosphate|C01182	332.9747846	-1	[M+Na]+	YAHZABJORDUQGO-NQXXGFSBSA-N	C5H12O11P2	C([C@H]([C@H](C(=O)COP(=O)(O)O)O)O)OP(=O)(O)O	Pentose phosphates	166.1395207
D-Ribulose 1,5-bisphosphate|C01182	328.0193846	-1	[M+NH4]+	YAHZABJORDUQGO-NQXXGFSBSA-N	C5H12O11P2	C([C@H]([C@H](C(=O)COP(=O)(O)O)O)O)OP(=O)(O)O	Pentose phosphates	165.3439079
N,N-Dimethylaniline N-oxide|C01183	138.0913641	-1	[M+H]+	LKQUDAOAMBKKQW-UHFFFAOYSA-N	C8H11NO	C[N+](C)(C1=CC=CC=C1)[O-]	Benzene and substituted derivatives	127.3234488
N,N-Dimethylaniline N-oxide|C01183	120.0807641	-1	[M+H-H2O]+	LKQUDAOAMBKKQW-UHFFFAOYSA-N	C8H11NO	C[N+](C)(C1=CC=CC=C1)[O-]	Benzene and substituted derivatives	122.6847027
N,N-Dimethylaniline N-oxide|C01183	160.0733641	-1	[M+Na]+	LKQUDAOAMBKKQW-UHFFFAOYSA-N	C8H11NO	C[N+](C)(C1=CC=CC=C1)[O-]	Benzene and substituted derivatives	132.9012757
N,N-Dimethylaniline N-oxide|C01183	155.1179641	-1	[M+NH4]+	LKQUDAOAMBKKQW-UHFFFAOYSA-N	C8H11NO	C[N+](C)(C1=CC=CC=C1)[O-]	Benzene and substituted derivatives	131.6520009
Nicotinate D-ribonucleotide|C01185	337.0557428	-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	171.3070313
Nicotinate D-ribonucleotide|C01185	319.0451428	-1	[M+H-H2O]+	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	168.3230064
Nicotinate D-ribonucleotide|C01185	359.0377428	-1	[M+Na]+	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	174.8552366
Nicotinate D-ribonucleotide|C01185	354.0823428	-1	[M+NH4]+	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	174.064414
(3S,5S)-3,5-Diaminohexanoate|C01186	147.1128278	-1	[M+H]+	NGDLSXMSQYUVSJ-WHFBIAKZSA-N	C6H14N2O2	C[C@@H](C[C@@H](CC(=O)O)N)N	Beta amino acids and derivatives	134.8942214
(3S,5S)-3,5-Diaminohexanoate|C01186	129.1022278	-1	[M+H-H2O]+	NGDLSXMSQYUVSJ-WHFBIAKZSA-N	C6H14N2O2	C[C@@H](C[C@@H](CC(=O)O)N)N	Beta amino acids and derivatives	130.8878729
(3S,5S)-3,5-Diaminohexanoate|C01186	169.0948278	-1	[M+Na]+	NGDLSXMSQYUVSJ-WHFBIAKZSA-N	C6H14N2O2	C[C@@H](C[C@@H](CC(=O)O)N)N	Beta amino acids and derivatives	139.7014147
(3S,5S)-3,5-Diaminohexanoate|C01186	164.1394278	-1	[M+NH4]+	NGDLSXMSQYUVSJ-WHFBIAKZSA-N	C6H14N2O2	C[C@@H](C[C@@H](CC(=O)O)N)N	Beta amino acids and derivatives	138.6257346
3-Deoxy-D-manno-octulosonate|C01187	239.0761675	-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	152.5270229
3-Deoxy-D-manno-octulosonate|C01187	221.0655675	-1	[M+H-H2O]+	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	149.084766
3-Deoxy-D-manno-octulosonate|C01187	261.0581675	-1	[M+Na]+	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	156.6404009
3-Deoxy-D-manno-octulosonate|C01187	256.1027675	-1	[M+NH4]+	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	155.721622
3-Hydroxy-2-methylpropanoate|C01188	105.0546442	-1	[M+H]+	DBXBTMSZEOQQDU-UHFFFAOYSA-N	C4H8O3	CC(CO)C(=O)O	Beta hydroxy acids and derivatives	126.8049648
3-Hydroxy-2-methylpropanoate|C01188	87.0440442	-1	[M+H-H2O]+	DBXBTMSZEOQQDU-UHFFFAOYSA-N	C4H8O3	CC(CO)C(=O)O	Beta hydroxy acids and derivatives	122.5227321
3-Hydroxy-2-methylpropanoate|C01188	127.0366442	-1	[M+Na]+	DBXBTMSZEOQQDU-UHFFFAOYSA-N	C4H8O3	CC(CO)C(=O)O	Beta hydroxy acids and derivatives	131.952672
3-Hydroxy-2-methylpropanoate|C01188	122.0812442	-1	[M+NH4]+	DBXBTMSZEOQQDU-UHFFFAOYSA-N	C4H8O3	CC(CO)C(=O)O	Beta hydroxy acids and derivatives	130.7998743
Lathosterol|C01189	387.3621665	-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	204.2393781
Lathosterol|C01189	369.3515665	-1	[M+H-H2O]+	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	202.0737351
Lathosterol|C01189	409.3441665	-1	[M+Na]+	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	206.8033041
Lathosterol|C01189	404.3887665	-1	[M+NH4]+	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	206.2329501
Palmitoylglycerone phosphate|C01192	409.2349905	-1	[M+H]+	MLWXSIMRTQAWHY-UHFFFAOYSA-N	C19H37O7P	CCCCCCCCCCCCCCCC(=O)OCC(=O)COP(=O)(O)O	O-acylglycerone-phosphates	204.0097611
Palmitoylglycerone phosphate|C01192	391.2243905	-1	[M+H-H2O]+	MLWXSIMRTQAWHY-UHFFFAOYSA-N	C19H37O7P	CCCCCCCCCCCCCCCC(=O)OCC(=O)COP(=O)(O)O	O-acylglycerone-phosphates	201.8580361
Palmitoylglycerone phosphate|C01192	431.2169905	-1	[M+Na]+	MLWXSIMRTQAWHY-UHFFFAOYSA-N	C19H37O7P	CCCCCCCCCCCCCCCC(=O)OCC(=O)COP(=O)(O)O	O-acylglycerone-phosphates	206.5515619
Palmitoylglycerone phosphate|C01192	426.2615905	-1	[M+NH4]+	MLWXSIMRTQAWHY-UHFFFAOYSA-N	C19H37O7P	CCCCCCCCCCCCCCCC(=O)OCC(=O)COP(=O)(O)O	O-acylglycerone-phosphates	205.9866872
Caffeate|C01197	181.0495588	-1	[M+H]+	QAIPRVGONGVQAS-DUXPYHPUSA-N	C9H8O4	C1=CC(=C(C=C1/C=C/C(=O)O)O)O	Hydroxycinnamic acids	138.4424054
Caffeate|C01197	163.0389588	-1	[M+H-H2O]+	QAIPRVGONGVQAS-DUXPYHPUSA-N	C9H8O4	C1=CC(=C(C=C1/C=C/C(=O)O)O)O	Hydroxycinnamic acids	134.1471494
Caffeate|C01197	203.0315588	-1	[M+Na]+	QAIPRVGONGVQAS-DUXPYHPUSA-N	C9H8O4	C1=CC(=C(C=C1/C=C/C(=O)O)O)O	Hydroxycinnamic acids	143.5974123
Caffeate|C01197	198.0761588	-1	[M+NH4]+	QAIPRVGONGVQAS-DUXPYHPUSA-N	C9H8O4	C1=CC(=C(C=C1/C=C/C(=O)O)O)O	Hydroxycinnamic acids	142.4437883
3-(2-Hydroxyphenyl)propanoate|C01198	167.0702943	-1	[M+H]+	CJBDUOMQLFKVQC-UHFFFAOYSA-N	C9H10O3	C1=CC=C(C(=C1)CCC(=O)O)O	Phenylpropanoic acids	135.8317524
3-(2-Hydroxyphenyl)propanoate|C01198	149.0596943	-1	[M+H-H2O]+	CJBDUOMQLFKVQC-UHFFFAOYSA-N	C9H10O3	C1=CC=C(C(=C1)CCC(=O)O)O	Phenylpropanoic acids	131.4599229
3-(2-Hydroxyphenyl)propanoate|C01198	189.0522943	-1	[M+Na]+	CJBDUOMQLFKVQC-UHFFFAOYSA-N	C9H10O3	C1=CC=C(C(=C1)CCC(=O)O)O	Phenylpropanoic acids	141.0810978
3-(2-Hydroxyphenyl)propanoate|C01198	184.0968943	-1	[M+NH4]+	CJBDUOMQLFKVQC-UHFFFAOYSA-N	C9H10O3	C1=CC=C(C(=C1)CCC(=O)O)O	Phenylpropanoic acids	139.9061252
N(omega)-(ADP-D-ribosyl)-L-arginine|C01201	716.180085	-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	237.1687137
N(omega)-(ADP-D-ribosyl)-L-arginine|C01201	698.169485	-1	[M+H-H2O]+	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	236.8929497
N(omega)-(ADP-D-ribosyl)-L-arginine|C01201	738.162085	-1	[M+Na]+	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	237.4265636
N(omega)-(ADP-D-ribosyl)-L-arginine|C01201	733.206685	-1	[M+NH4]+	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	237.3759623
Phytic acid|C01204	660.8686714	-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	215.1730838
Phytic acid|C01204	642.8580714	-1	[M+H-H2O]+	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	214.196296
Phytic acid|C01204	682.8506714	-1	[M+Na]+	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	216.2764359
Phytic acid|C01204	677.8952714	-1	[M+NH4]+	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	216.0362167
(R)-3-Amino-2-methylpropanoate|C01205	104.0706286	-1	[M+H]+	QCHPKSFMDHPSNR-GSVOUGTGSA-N	C4H9NO2	C[C@H](CN)C(=O)O	Beta amino acids and derivatives	126.7382848
(R)-3-Amino-2-methylpropanoate|C01205	86.0600286	-1	[M+H-H2O]+	QCHPKSFMDHPSNR-GSVOUGTGSA-N	C4H9NO2	C[C@H](CN)C(=O)O	Beta amino acids and derivatives	122.463593
(R)-3-Amino-2-methylpropanoate|C01205	126.0526286	-1	[M+Na]+	QCHPKSFMDHPSNR-GSVOUGTGSA-N	C4H9NO2	C[C@H](CN)C(=O)O	Beta amino acids and derivatives	131.8768201
(R)-3-Amino-2-methylpropanoate|C01205	121.0972286	-1	[M+NH4]+	QCHPKSFMDHPSNR-GSVOUGTGSA-N	C4H9NO2	C[C@H](CN)C(=O)O	Beta amino acids and derivatives	130.7260868
3-(3,4-Dihydroxyphenyl)lactate|C01207	199.0601235	-1	[M+H]+	PAFLSMZLRSPALU-UHFFFAOYSA-N	C9H10O5	C1=CC(=C(C=C1CC(C(=O)O)O)O)O	Phenylpropanoic acids	143.7883736
3-(3,4-Dihydroxyphenyl)lactate|C01207	181.0495235	-1	[M+H-H2O]+	PAFLSMZLRSPALU-UHFFFAOYSA-N	C9H10O5	C1=CC(=C(C=C1CC(C(=O)O)O)O)O	Phenylpropanoic acids	139.7036048
3-(3,4-Dihydroxyphenyl)lactate|C01207	221.0421235	-1	[M+Na]+	PAFLSMZLRSPALU-UHFFFAOYSA-N	C9H10O5	C1=CC(=C(C=C1CC(C(=O)O)O)O)O	Phenylpropanoic acids	148.6853205
3-(3,4-Dihydroxyphenyl)lactate|C01207	216.0867235	-1	[M+NH4]+	PAFLSMZLRSPALU-UHFFFAOYSA-N	C9H10O5	C1=CC(=C(C=C1CC(C(=O)O)O)O)O	Phenylpropanoic acids	147.5899767
N-Methylethanolamine phosphate|C01210	156.0420445	-1	[M+H]+	HZDCAHRLLXEQFY-UHFFFAOYSA-N	C3H10NO4P	CNCCOP(=O)(O)O	Phosphoethanolamines	135.8186008
N-Methylethanolamine phosphate|C01210	138.0314445	-1	[M+H-H2O]+	HZDCAHRLLXEQFY-UHFFFAOYSA-N	C3H10NO4P	CNCCOP(=O)(O)O	Phosphoethanolamines	131.8647274
N-Methylethanolamine phosphate|C01210	178.0240445	-1	[M+Na]+	HZDCAHRLLXEQFY-UHFFFAOYSA-N	C3H10NO4P	CNCCOP(=O)(O)O	Phosphoethanolamines	140.5615552
N-Methylethanolamine phosphate|C01210	173.0686445	-1	[M+NH4]+	HZDCAHRLLXEQFY-UHFFFAOYSA-N	C3H10NO4P	CNCCOP(=O)(O)O	Phosphoethanolamines	139.5003736
UDP-N-acetylmuramoyl-L-alanine|C01212	751.1471131	-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	242.5140025
UDP-N-acetylmuramoyl-L-alanine|C01212	733.1365131	-1	[M+H-H2O]+	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	242.2906542
UDP-N-acetylmuramoyl-L-alanine|C01212	773.1291131	-1	[M+Na]+	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	242.7088181
UDP-N-acetylmuramoyl-L-alanine|C01212	768.1737131	-1	[M+NH4]+	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	242.6723335
1-Amino-1-deoxy-scyllo-inositol|C01214	180.0866726	-1	[M+H]+	JXAOTICXQLILTC-UYSNGIAKSA-N	C6H13NO5	[C@H]1([C@H](C([C@H]([C@@H](C1N)O)O)O)O)O	Aminocyclitols	141.9165422
1-Amino-1-deoxy-scyllo-inositol|C01214	162.0760726	-1	[M+H-H2O]+	JXAOTICXQLILTC-UYSNGIAKSA-N	C6H13NO5	[C@H]1([C@H](C([C@H]([C@@H](C1N)O)O)O)O)O	Aminocyclitols	137.7739622
1-Amino-1-deoxy-scyllo-inositol|C01214	202.0686726	-1	[M+Na]+	JXAOTICXQLILTC-UYSNGIAKSA-N	C6H13NO5	[C@H]1([C@H](C([C@H]([C@@H](C1N)O)O)O)O)O	Aminocyclitols	146.8847908
1-Amino-1-deoxy-scyllo-inositol|C01214	197.1132726	-1	[M+NH4]+	JXAOTICXQLILTC-UYSNGIAKSA-N	C6H13NO5	[C@H]1([C@H](C([C@H]([C@@H](C1N)O)O)O)O)O	Aminocyclitols	145.773305
2-(Acetamidomethylene)succinate|C01215	188.0553725	-1	[M+H]+	CPBSBMPDIRRVGP-HYXAFXHYSA-N	C7H9NO5	CC(=O)N/C=C(/CC(=O)O)\C(=O)O	Branched fatty acids	140.9837069
2-(Acetamidomethylene)succinate|C01215	170.0447725	-1	[M+H-H2O]+	CPBSBMPDIRRVGP-HYXAFXHYSA-N	C7H9NO5	CC(=O)N/C=C(/CC(=O)O)\C(=O)O	Branched fatty acids	137.2519773
2-(Acetamidomethylene)succinate|C01215	210.0373725	-1	[M+Na]+	CPBSBMPDIRRVGP-HYXAFXHYSA-N	C7H9NO5	CC(=O)N/C=C(/CC(=O)O)\C(=O)O	Branched fatty acids	145.4531468
2-(Acetamidomethylene)succinate|C01215	205.0819725	-1	[M+NH4]+	CPBSBMPDIRRVGP-HYXAFXHYSA-N	C7H9NO5	CC(=O)N/C=C(/CC(=O)O)\C(=O)O	Branched fatty acids	144.4538457
5,6,7,8-Tetrahydromethanopterin|C01217	777.2702664	-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	256.2169178
5,6,7,8-Tetrahydromethanopterin|C01217	759.2596664	-1	[M+H-H2O]+	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	256.2620759
5,6,7,8-Tetrahydromethanopterin|C01217	799.2522664	-1	[M+Na]+	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	256.0913354
5,6,7,8-Tetrahydromethanopterin|C01217	794.2968664	-1	[M+NH4]+	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	256.126372
6-Phospho-2-dehydro-D-gluconate|C01218	275.0162833	-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	156.9525316
6-Phospho-2-dehydro-D-gluconate|C01218	257.0056833	-1	[M+H-H2O]+	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	153.7146636
6-Phospho-2-dehydro-D-gluconate|C01218	296.9982833	-1	[M+Na]+	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	160.8148137
6-Phospho-2-dehydro-D-gluconate|C01218	292.0428833	-1	[M+NH4]+	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	159.9527899
CDP-4-dehydro-6-deoxy-D-glucose|C01219	548.0677405	-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	212.5708132
CDP-4-dehydro-6-deoxy-D-glucose|C01219	530.0571405	-1	[M+H-H2O]+	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	210.9883866
CDP-4-dehydro-6-deoxy-D-glucose|C01219	570.0497405	-1	[M+Na]+	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	214.4097905
CDP-4-dehydro-6-deoxy-D-glucose|C01219	565.0943405	-1	[M+NH4]+	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	214.0040995
1D-myo-Inositol 1,4-bisphosphate|C01220	341.0033493	-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	170.7596264
1D-myo-Inositol 1,4-bisphosphate|C01220	322.9927493	-1	[M+H-H2O]+	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	167.8651987
1D-myo-Inositol 1,4-bisphosphate|C01220	362.9853493	-1	[M+Na]+	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	174.1984672
1D-myo-Inositol 1,4-bisphosphate|C01220	358.0299493	-1	[M+NH4]+	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	173.4322978
Dihydrostreptomycin 6-phosphate|C01221	664.2549506	-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	236.2694315
Dihydrostreptomycin 6-phosphate|C01221	646.2443506	-1	[M+H-H2O]+	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	235.6240645
Dihydrostreptomycin 6-phosphate|C01221	686.2369506	-1	[M+Na]+	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	236.974768
Dihydrostreptomycin 6-phosphate|C01221	681.2815506	-1	[M+NH4]+	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	236.823646
GDP-4-dehydro-6-deoxy-D-mannose|C01222	588.0738885	-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	218.4361143
GDP-4-dehydro-6-deoxy-D-mannose|C01222	570.0632885	-1	[M+H-H2O]+	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	217.1043215
GDP-4-dehydro-6-deoxy-D-mannose|C01222	610.0558885	-1	[M+Na]+	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	219.9708766
GDP-4-dehydro-6-deoxy-D-mannose|C01222	605.1004885	-1	[M+NH4]+	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	219.6335958
Methyl 2-diazoacetamidohexonate|C01223	215.1264665	-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	148.1067654
Methyl 2-diazoacetamidohexonate|C01223	197.1158665	-1	[M+H-H2O]+	OZHCMJTXDLRZPF-ZETCQYMHSA-O	C9H16N3O3	CCCC[C@@H](C(=O)OC)NC(=O)C[N+]#N	N-acyl-alpha amino acids and derivatives	144.5593435
Methyl 2-diazoacetamidohexonate|C01223	237.1084665	-1	[M+Na]+	OZHCMJTXDLRZPF-ZETCQYMHSA-O	C9H16N3O3	CCCC[C@@H](C(=O)OC)NC(=O)C[N+]#N	N-acyl-alpha amino acids and derivatives	152.3501444
Methyl 2-diazoacetamidohexonate|C01223	232.1530665	-1	[M+NH4]+	OZHCMJTXDLRZPF-ZETCQYMHSA-O	C9H16N3O3	CCCC[C@@H](C(=O)OC)NC(=O)C[N+]#N	N-acyl-alpha amino acids and derivatives	151.4019048
sn-Glycero-3-phospho-1-inositol|C01225	335.0737982	-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	171.193517
sn-Glycero-3-phospho-1-inositol|C01225	317.0631982	-1	[M+H-H2O]+	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	168.4210649
sn-Glycero-3-phospho-1-inositol|C01225	357.0557982	-1	[M+Na]+	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	174.4845212
sn-Glycero-3-phospho-1-inositol|C01225	352.1003982	-1	[M+NH4]+	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	173.7515773
12-OPDA|C01226	293.211145	-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	176.1962261
12-OPDA|C01226	275.200545	-1	[M+H-H2O]+	PMTMAFAPLCGXGK-JMTMCXQRSA-N	C18H28O3	CC/C=C\C[C@H]1[C@H](C=CC1=O)CCCCCCCC(=O)O	Prostaglandins and related compounds	173.0716095
12-OPDA|C01226	315.193145	-1	[M+Na]+	PMTMAFAPLCGXGK-JMTMCXQRSA-N	C18H28O3	CC/C=C\C[C@H]1[C@H](C=CC1=O)CCCCCCCC(=O)O	Prostaglandins and related compounds	179.9213316
12-OPDA|C01226	310.237745	-1	[M+NH4]+	PMTMAFAPLCGXGK-JMTMCXQRSA-N	C18H28O3	CC/C=C\C[C@H]1[C@H](C=CC1=O)CCCCCCCC(=O)O	Prostaglandins and related compounds	179.0901264
Dehydroepiandrosterone|C01227	289.2162304	-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	174.7238427
Dehydroepiandrosterone|C01227	271.2056304	-1	[M+H-H2O]+	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	171.5665008
Dehydroepiandrosterone|C01227	311.1982304	-1	[M+Na]+	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	178.4882937
Dehydroepiandrosterone|C01227	306.2428304	-1	[M+NH4]+	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	177.648277
Guanosine 3',5'-bis(diphosphate)|C01228	603.9642907	-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	211.3567371
Guanosine 3',5'-bis(diphosphate)|C01228	585.9536907	-1	[M+H-H2O]+	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	210.0460167
Guanosine 3',5'-bis(diphosphate)|C01228	625.9462907	-1	[M+Na]+	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	212.8652607
Guanosine 3',5'-bis(diphosphate)|C01228	620.9908907	-1	[M+NH4]+	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	212.5339432
all-trans-Hexaprenyl diphosphate|C01230	587.3261277	-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	246.6231485
all-trans-Hexaprenyl diphosphate|C01230	569.3155277	-1	[M+H-H2O]+	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	245.2345693
all-trans-Hexaprenyl diphosphate|C01230	609.3081277	-1	[M+Na]+	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	248.2562147
all-trans-Hexaprenyl diphosphate|C01230	604.3527277	-1	[M+NH4]+	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	247.8939973
alpha-D-Glucose 1,6-bisphosphate|C01231	341.0033493	-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	171.0865626
alpha-D-Glucose 1,6-bisphosphate|C01231	322.9927493	-1	[M+H-H2O]+	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	168.0443933
alpha-D-Glucose 1,6-bisphosphate|C01231	362.9853493	-1	[M+Na]+	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	174.7054383
alpha-D-Glucose 1,6-bisphosphate|C01231	358.0299493	-1	[M+NH4]+	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	173.8987137
sn-Glycero-3-phosphoethanolamine|C01233	216.0631739	-1	[M+H]+	JZNWSCPGTDBMEW-RXMQYKEDSA-N	C5H14NO6P	C(COP(=O)(O)OC[C@@H](CO)O)N	Glycerophosphoethanolamines	146.0031498
sn-Glycero-3-phosphoethanolamine|C01233	198.0525739	-1	[M+H-H2O]+	JZNWSCPGTDBMEW-RXMQYKEDSA-N	C5H14NO6P	C(COP(=O)(O)OC[C@@H](CO)O)N	Glycerophosphoethanolamines	142.5361236
sn-Glycero-3-phosphoethanolamine|C01233	238.0451739	-1	[M+Na]+	JZNWSCPGTDBMEW-RXMQYKEDSA-N	C5H14NO6P	C(COP(=O)(O)OC[C@@H](CO)O)N	Glycerophosphoethanolamines	150.1480822
sn-Glycero-3-phosphoethanolamine|C01233	233.0897739	-1	[M+NH4]+	JZNWSCPGTDBMEW-RXMQYKEDSA-N	C5H14NO6P	C(COP(=O)(O)OC[C@@H](CO)O)N	Glycerophosphoethanolamines	149.2220654
1-Aminocyclopropane-1-carboxylate|C01234	102.0549785	-1	[M+H]+	PAJPWUMXBYXFCZ-UHFFFAOYSA-N	C4H7NO2	C1CC1(C(=O)O)N	Alpha amino acids	124.2296286
1-Aminocyclopropane-1-carboxylate|C01234	84.0443785	-1	[M+H-H2O]+	PAJPWUMXBYXFCZ-UHFFFAOYSA-N	C4H7NO2	C1CC1(C(=O)O)N	Alpha amino acids	119.5773763
1-Aminocyclopropane-1-carboxylate|C01234	124.0369785	-1	[M+Na]+	PAJPWUMXBYXFCZ-UHFFFAOYSA-N	C4H7NO2	C1CC1(C(=O)O)N	Alpha amino acids	129.826936
1-Aminocyclopropane-1-carboxylate|C01234	119.0815785	-1	[M+NH4]+	PAJPWUMXBYXFCZ-UHFFFAOYSA-N	C4H7NO2	C1CC1(C(=O)O)N	Alpha amino acids	128.5729855
alpha-D-Galactosyl-(1->3)-1D-myo-inositol|C01235	343.1235117	-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	178.718028
alpha-D-Galactosyl-(1->3)-1D-myo-inositol|C01235	325.1129117	-1	[M+H-H2O]+	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	175.8096225
alpha-D-Galactosyl-(1->3)-1D-myo-inositol|C01235	365.1055117	-1	[M+Na]+	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	182.1737732
alpha-D-Galactosyl-(1->3)-1D-myo-inositol|C01235	360.1501117	-1	[M+NH4]+	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	181.4038078
D-Glucono-1,5-lactone 6-phosphate|C01236	259.0213687	-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	155.7083619
D-Glucono-1,5-lactone 6-phosphate|C01236	241.0107687	-1	[M+H-H2O]+	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	152.0626812
D-Glucono-1,5-lactone 6-phosphate|C01236	281.0033687	-1	[M+Na]+	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	160.0661814
D-Glucono-1,5-lactone 6-phosphate|C01236	276.0479687	-1	[M+NH4]+	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	159.0926689
N-Acetyl-beta-D-glucosaminylamine|C01239	221.1132217	-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	149.6662117
N-Acetyl-beta-D-glucosaminylamine|C01239	203.1026217	-1	[M+H-H2O]+	MCGXOCXFFNKASF-FMDGEEDCSA-N	C8H16N2O5	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1N)CO)O)O	Hexoses	145.8475592
N-Acetyl-beta-D-glucosaminylamine|C01239	243.0952217	-1	[M+Na]+	MCGXOCXFFNKASF-FMDGEEDCSA-N	C8H16N2O5	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1N)CO)O)O	Hexoses	154.2371107
N-Acetyl-beta-D-glucosaminylamine|C01239	238.1398217	-1	[M+NH4]+	MCGXOCXFFNKASF-FMDGEEDCSA-N	C8H16N2O5	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1N)CO)O)O	Hexoses	153.2153812
1D-myo-Inositol 1,3,4-trisphosphate|C01243	420.9696798	-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	183.1573365
1D-myo-Inositol 1,3,4-trisphosphate|C01243	402.9590798	-1	[M+H-H2O]+	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	180.7874104
1D-myo-Inositol 1,3,4-trisphosphate|C01243	442.9516798	-1	[M+Na]+	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	185.9554313
1D-myo-Inositol 1,3,4-trisphosphate|C01243	437.9962798	-1	[M+NH4]+	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	185.3337455
3,5-Diiodo-4-hydroxyphenylpyruvate|C01244	432.8428547	-1	[M+H]+	TZPLBTUUWSVGCY-UHFFFAOYSA-N	C9H6I2O4	C1=C(C=C(C(=C1I)O)I)CC(=O)C(=O)O	Phenylpyruvic acid derivatives	177.1405651
3,5-Diiodo-4-hydroxyphenylpyruvate|C01244	414.8322547	-1	[M+H-H2O]+	TZPLBTUUWSVGCY-UHFFFAOYSA-N	C9H6I2O4	C1=C(C=C(C(=C1I)O)I)CC(=O)C(=O)O	Phenylpyruvic acid derivatives	174.3097945
3,5-Diiodo-4-hydroxyphenylpyruvate|C01244	454.8248547	-1	[M+Na]+	TZPLBTUUWSVGCY-UHFFFAOYSA-N	C9H6I2O4	C1=C(C=C(C(=C1I)O)I)CC(=O)C(=O)O	Phenylpyruvic acid derivatives	180.4974586
3,5-Diiodo-4-hydroxyphenylpyruvate|C01244	449.8694547	-1	[M+NH4]+	TZPLBTUUWSVGCY-UHFFFAOYSA-N	C9H6I2O4	C1=C(C=C(C(=C1I)O)I)CC(=O)C(=O)O	Phenylpyruvic acid derivatives	179.7501624
7,8-Dihydro-7,8-dihydroxykynurenate|C01249	224.0553725	-1	[M+H]+	LLAWHKBFIBTIBH-UHFFFAOYSA-N	C10H9NO5	C1=CC2=C(C(C1O)O)NC(=CC2=O)C(=O)O	Quinoline carboxylic acids	149.2637723
7,8-Dihydro-7,8-dihydroxykynurenate|C01249	206.0447725	-1	[M+H-H2O]+	LLAWHKBFIBTIBH-UHFFFAOYSA-N	C10H9NO5	C1=CC2=C(C(C1O)O)NC(=CC2=O)C(=O)O	Quinoline carboxylic acids	145.1599899
7,8-Dihydro-7,8-dihydroxykynurenate|C01249	246.0373725	-1	[M+Na]+	LLAWHKBFIBTIBH-UHFFFAOYSA-N	C10H9NO5	C1=CC2=C(C(C1O)O)NC(=CC2=O)C(=O)O	Quinoline carboxylic acids	154.1821712
7,8-Dihydro-7,8-dihydroxykynurenate|C01249	241.0819725	-1	[M+NH4]+	LLAWHKBFIBTIBH-UHFFFAOYSA-N	C10H9NO5	C1=CC2=C(C(C1O)O)NC(=CC2=O)C(=O)O	Quinoline carboxylic acids	153.0821583
N-Acetyl-L-glutamate 5-semialdehyde|C01250	174.0761079	-1	[M+H]+	BCPSFKBPHHBDAI-LURJTMIESA-N	C7H11NO4	CC(=O)N[C@@H](CCC=O)C(=O)O	N-acyl-L-alpha-amino acids	139.3647855
N-Acetyl-L-glutamate 5-semialdehyde|C01250	156.0655079	-1	[M+H-H2O]+	BCPSFKBPHHBDAI-LURJTMIESA-N	C7H11NO4	CC(=O)N[C@@H](CCC=O)C(=O)O	N-acyl-L-alpha-amino acids	135.5518085
N-Acetyl-L-glutamate 5-semialdehyde|C01250	196.0581079	-1	[M+Na]+	BCPSFKBPHHBDAI-LURJTMIESA-N	C7H11NO4	CC(=O)N[C@@H](CCC=O)C(=O)O	N-acyl-L-alpha-amino acids	143.9341222
N-Acetyl-L-glutamate 5-semialdehyde|C01250	191.1027079	-1	[M+NH4]+	BCPSFKBPHHBDAI-LURJTMIESA-N	C7H11NO4	CC(=O)N[C@@H](CCC=O)C(=O)O	N-acyl-L-alpha-amino acids	142.9122335
(R)-2-Hydroxybutane-1,2,4-tricarboxylate|C01251	207.0499527	-1	[M+H]+	XKJVEVRQMLKSMO-SSDOTTSWSA-N	C7H10O7	C(C[C@@](CC(=O)O)(C(=O)O)O)C(=O)O	Tricarboxylic acids and derivatives	144.5029883
(R)-2-Hydroxybutane-1,2,4-tricarboxylate|C01251	189.0393527	-1	[M+H-H2O]+	XKJVEVRQMLKSMO-SSDOTTSWSA-N	C7H10O7	C(C[C@@](CC(=O)O)(C(=O)O)O)C(=O)O	Tricarboxylic acids and derivatives	140.8776948
(R)-2-Hydroxybutane-1,2,4-tricarboxylate|C01251	229.0319527	-1	[M+Na]+	XKJVEVRQMLKSMO-SSDOTTSWSA-N	C7H10O7	C(C[C@@](CC(=O)O)(C(=O)O)O)C(=O)O	Tricarboxylic acids and derivatives	148.8414279
(R)-2-Hydroxybutane-1,2,4-tricarboxylate|C01251	224.0765527	-1	[M+NH4]+	XKJVEVRQMLKSMO-SSDOTTSWSA-N	C7H10O7	C(C[C@@](CC(=O)O)(C(=O)O)O)C(=O)O	Tricarboxylic acids and derivatives	147.8717597
4-(2-Aminophenyl)-2,4-dioxobutanoate|C01252	208.0604578	-1	[M+H]+	CAOVWYZQMPNAFJ-UHFFFAOYSA-N	C10H9NO4	C1=CC=C(C(=C1)C(=O)CC(=O)C(=O)O)N	Alkyl-phenylketones	144.8866881
4-(2-Aminophenyl)-2,4-dioxobutanoate|C01252	190.0498578	-1	[M+H-H2O]+	CAOVWYZQMPNAFJ-UHFFFAOYSA-N	C10H9NO4	C1=CC=C(C(=C1)C(=O)CC(=O)C(=O)O)N	Alkyl-phenylketones	140.8435817
4-(2-Aminophenyl)-2,4-dioxobutanoate|C01252	230.0424578	-1	[M+Na]+	CAOVWYZQMPNAFJ-UHFFFAOYSA-N	C10H9NO4	C1=CC=C(C(=C1)C(=O)CC(=O)C(=O)O)N	Alkyl-phenylketones	149.7325536
4-(2-Aminophenyl)-2,4-dioxobutanoate|C01252	225.0870578	-1	[M+NH4]+	CAOVWYZQMPNAFJ-UHFFFAOYSA-N	C10H9NO4	C1=CC=C(C(=C1)C(=O)CC(=O)C(=O)O)N	Alkyl-phenylketones	148.6487458
N-(6-Aminohexanoyl)-6-aminohexanoate|C01255	245.1859928	-1	[M+H]+	IWENLYKHSZCPRD-UHFFFAOYSA-N	C12H24N2O3	C(CCC(=O)NCCCCCC(=O)O)CCN	Medium-chain fatty acids	155.4093811
N-(6-Aminohexanoyl)-6-aminohexanoate|C01255	227.1753928	-1	[M+H-H2O]+	IWENLYKHSZCPRD-UHFFFAOYSA-N	C12H24N2O3	C(CCC(=O)NCCCCCC(=O)O)CCN	Medium-chain fatty acids	152.3847993
N-(6-Aminohexanoyl)-6-aminohexanoate|C01255	267.1679928	-1	[M+Na]+	IWENLYKHSZCPRD-UHFFFAOYSA-N	C12H24N2O3	C(CCC(=O)NCCCCCC(=O)O)CCN	Medium-chain fatty acids	159.014697
N-(6-Aminohexanoyl)-6-aminohexanoate|C01255	262.2125928	-1	[M+NH4]+	IWENLYKHSZCPRD-UHFFFAOYSA-N	C12H24N2O3	C(CCC(=O)NCCCCCC(=O)O)CCN	Medium-chain fatty acids	158.2102772
(3S)-3-Hydroxy-N6,N6,N6-trimethyl-L-lysine|C01259	206.1625177	-1	[M+H]+	ZRJHLGYVUCPZNH-MQWKRIRWSA-O	C9H21N2O3	C[N+](C)(C)CCCC([C@@H](C(=O)O)N)O	L-alpha-amino acids	146.8471602
(3S)-3-Hydroxy-N6,N6,N6-trimethyl-L-lysine|C01259	188.1519177	-1	[M+H-H2O]+	ZRJHLGYVUCPZNH-MQWKRIRWSA-O	C9H21N2O3	C[N+](C)(C)CCCC([C@@H](C(=O)O)N)O	L-alpha-amino acids	143.4447052
(3S)-3-Hydroxy-N6,N6,N6-trimethyl-L-lysine|C01259	228.1445177	-1	[M+Na]+	ZRJHLGYVUCPZNH-MQWKRIRWSA-O	C9H21N2O3	C[N+](C)(C)CCCC([C@@H](C(=O)O)N)O	L-alpha-amino acids	150.9147341
(3S)-3-Hydroxy-N6,N6,N6-trimethyl-L-lysine|C01259	223.1891177	-1	[M+NH4]+	ZRJHLGYVUCPZNH-MQWKRIRWSA-O	C9H21N2O3	C[N+](C)(C)CCCC([C@@H](C(=O)O)N)O	L-alpha-amino acids	150.0060158
P1,P4-Bis(5'-adenosyl)tetraphosphate|C01260	837.0555654	-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	245.0042702
P1,P4-Bis(5'-adenosyl)tetraphosphate|C01260	819.0449654	-1	[M+H-H2O]+	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	245.1470457
P1,P4-Bis(5'-adenosyl)tetraphosphate|C01260	859.0375654	-1	[M+Na]+	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	244.7569643
P1,P4-Bis(5'-adenosyl)tetraphosphate|C01260	854.0821654	-1	[M+NH4]+	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	244.8196828
P1,P4-Bis(5'-guanosyl) tetraphosphate|C01261	869.0453947	-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	245.261291
P1,P4-Bis(5'-guanosyl) tetraphosphate|C01261	851.0347947	-1	[M+H-H2O]+	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	245.50504
P1,P4-Bis(5'-guanosyl) tetraphosphate|C01261	891.0273947	-1	[M+Na]+	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	244.8927191
P1,P4-Bis(5'-guanosyl) tetraphosphate|C01261	886.0719947	-1	[M+NH4]+	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	244.9825822
beta-Alanyl-N(pi)-methyl-L-histidine|C01262	241.1295405	-1	[M+H]+	MYYIAHXIVFADCU-QMMMGPOBSA-N	C10H16N4O3	CN1C=NC=C1C[C@@H](C(=O)O)NC(=O)CCN	Hybrid peptides	154.6985752
beta-Alanyl-N(pi)-methyl-L-histidine|C01262	223.1189405	-1	[M+H-H2O]+	MYYIAHXIVFADCU-QMMMGPOBSA-N	C10H16N4O3	CN1C=NC=C1C[C@@H](C(=O)O)NC(=O)CCN	Hybrid peptides	151.1821969
beta-Alanyl-N(pi)-methyl-L-histidine|C01262	263.1115405	-1	[M+Na]+	MYYIAHXIVFADCU-QMMMGPOBSA-N	C10H16N4O3	CN1C=NC=C1C[C@@H](C(=O)O)NC(=O)CCN	Hybrid peptides	158.9004844
beta-Alanyl-N(pi)-methyl-L-histidine|C01262	258.1561405	-1	[M+NH4]+	MYYIAHXIVFADCU-QMMMGPOBSA-N	C10H16N4O3	CN1C=NC=C1C[C@@H](C(=O)O)NC(=O)CCN	Hybrid peptides	157.9619346
3,6,9-Trihydroxypterocarpan|C01263	273.0757736	-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	162.8122731
3,6,9-Trihydroxypterocarpan|C01263	255.0651736	-1	[M+H-H2O]+	QMXOFBXZEKTJIK-LSDHHAIUSA-N	C15H12O5	C1[C@@]2([C@H](C3=C(O1)C=C(C=C3)O)OC4=C2C=CC(=C4)O)O	Pterocarpans	159.001852
3,6,9-Trihydroxypterocarpan|C01263	295.0577736	-1	[M+Na]+	QMXOFBXZEKTJIK-LSDHHAIUSA-N	C15H12O5	C1[C@@]2([C@H](C3=C(O1)C=C(C=C3)O)OC4=C2C=CC(=C4)O)O	Pterocarpans	167.3708728
3,6,9-Trihydroxypterocarpan|C01263	290.1023736	-1	[M+NH4]+	QMXOFBXZEKTJIK-LSDHHAIUSA-N	C15H12O5	C1[C@@]2([C@H](C3=C(O1)C=C(C=C3)O)OC4=C2C=CC(=C4)O)O	Pterocarpans	166.3521276
3,7-Di-O-methylquercetin|C01265	331.0812529	-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	175.6860998
3,7-Di-O-methylquercetin|C01265	313.0706529	-1	[M+H-H2O]+	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	172.2055564
3,7-Di-O-methylquercetin|C01265	353.0632529	-1	[M+Na]+	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	179.840187
3,7-Di-O-methylquercetin|C01265	348.1078529	-1	[M+NH4]+	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	178.9128017
3'-Deoxydihydrostreptomycin 6-phosphate|C01266	648.260036	-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	235.2514258
3'-Deoxydihydrostreptomycin 6-phosphate|C01266	630.249436	-1	[M+H-H2O]+	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	234.5266857
3'-Deoxydihydrostreptomycin 6-phosphate|C01266	670.242036	-1	[M+Na]+	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	236.0525949
3'-Deoxydihydrostreptomycin 6-phosphate|C01266	665.286636	-1	[M+NH4]+	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	235.8799717
3-(Imidazol-4-yl)-2-oxopropyl phosphate|C01267	221.0322081	-1	[M+H]+	YCFFMSOLUMRAMD-UHFFFAOYSA-N	C6H9N2O5P	C1=C(NC=N1)CC(=O)COP(=O)(O)O	Monoalkyl phosphates	146.2111344
3-(Imidazol-4-yl)-2-oxopropyl phosphate|C01267	203.0216081	-1	[M+H-H2O]+	YCFFMSOLUMRAMD-UHFFFAOYSA-N	C6H9N2O5P	C1=C(NC=N1)CC(=O)COP(=O)(O)O	Monoalkyl phosphates	142.3430593
3-(Imidazol-4-yl)-2-oxopropyl phosphate|C01267	243.0142081	-1	[M+Na]+	YCFFMSOLUMRAMD-UHFFFAOYSA-N	C6H9N2O5P	C1=C(NC=N1)CC(=O)COP(=O)(O)O	Monoalkyl phosphates	150.8427112
3-(Imidazol-4-yl)-2-oxopropyl phosphate|C01267	238.0588081	-1	[M+NH4]+	YCFFMSOLUMRAMD-UHFFFAOYSA-N	C6H9N2O5P	C1=C(NC=N1)CC(=O)COP(=O)(O)O	Monoalkyl phosphates	149.8072698
5-Amino-6-(5'-phosphoribosylamino)uracil|C01268	355.0649648	-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	175.8840705
5-Amino-6-(5'-phosphoribosylamino)uracil|C01268	337.0543648	-1	[M+H-H2O]+	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	172.9267603
5-Amino-6-(5'-phosphoribosylamino)uracil|C01268	377.0469648	-1	[M+Na]+	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	179.3987323
5-Amino-6-(5'-phosphoribosylamino)uracil|C01268	372.0915648	-1	[M+NH4]+	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	178.6155595
5-O-(1-Carboxyvinyl)-3-phosphoshikimate|C01269	325.0319334	-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	169.6501261
5-O-(1-Carboxyvinyl)-3-phosphoshikimate|C01269	307.0213334	-1	[M+H-H2O]+	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	166.6490618
5-O-(1-Carboxyvinyl)-3-phosphoshikimate|C01269	347.0139334	-1	[M+Na]+	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	173.2199243
5-O-(1-Carboxyvinyl)-3-phosphoshikimate|C01269	342.0585334	-1	[M+NH4]+	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	172.4241589
3-Hydroxy-2-methylpyridine-5-carboxylate|C01270	154.0498931	-1	[M+H]+	NYEFWJFPBFRRKU-UHFFFAOYSA-N	C7H7NO3	CC1=C(C=C(C=N1)C(=O)O)O	Pyridinecarboxylic acids	131.9014706
3-Hydroxy-2-methylpyridine-5-carboxylate|C01270	136.0392931	-1	[M+H-H2O]+	NYEFWJFPBFRRKU-UHFFFAOYSA-N	C7H7NO3	CC1=C(C=C(C=N1)C(=O)O)O	Pyridinecarboxylic acids	127.3226147
3-Hydroxy-2-methylpyridine-5-carboxylate|C01270	176.0318931	-1	[M+Na]+	NYEFWJFPBFRRKU-UHFFFAOYSA-N	C7H7NO3	CC1=C(C=C(C=N1)C(=O)O)O	Pyridinecarboxylic acids	137.4044831
3-Hydroxy-2-methylpyridine-5-carboxylate|C01270	171.0764931	-1	[M+NH4]+	NYEFWJFPBFRRKU-UHFFFAOYSA-N	C7H7NO3	CC1=C(C=C(C=N1)C(=O)O)O	Pyridinecarboxylic acids	136.1722364
1D-myo-Inositol 1,3,4,5-tetrakisphosphate|C01272	500.9360103	-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	194.6678292
1D-myo-Inositol 1,3,4,5-tetrakisphosphate|C01272	482.9254103	-1	[M+H-H2O]+	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	192.791528
1D-myo-Inositol 1,3,4,5-tetrakisphosphate|C01272	522.9180103	-1	[M+Na]+	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	196.8641665
1D-myo-Inositol 1,3,4,5-tetrakisphosphate|C01272	517.9626103	-1	[M+NH4]+	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	196.3780511
2-Hydroxy-6-oxo-6-phenylhexa-2,4-dienoate|C01273	219.0652089	-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	148.0984226
2-Hydroxy-6-oxo-6-phenylhexa-2,4-dienoate|C01273	201.0546089	-1	[M+H-H2O]+	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	144.0848372
2-Hydroxy-6-oxo-6-phenylhexa-2,4-dienoate|C01273	241.0472089	-1	[M+Na]+	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	152.9079718
2-Hydroxy-6-oxo-6-phenylhexa-2,4-dienoate|C01273	236.0918089	-1	[M+NH4]+	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	151.8323767
5-Formyl-5,6,7,8-tetrahydromethanopterin|C01274	805.265181	-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	259.5894839
5-Formyl-5,6,7,8-tetrahydromethanopterin|C01274	787.254581	-1	[M+H-H2O]+	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	259.7352063
5-Formyl-5,6,7,8-tetrahydromethanopterin|C01274	827.247181	-1	[M+Na]+	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	259.343187
5-Formyl-5,6,7,8-tetrahydromethanopterin|C01274	822.291781	-1	[M+NH4]+	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	259.4052393
(3E)-4-(2-Carboxyphenyl)-2-oxobut-3-enoate|C01275	221.0444734	-1	[M+H]+	APKXMKWCGDBYNV-AATRIKPKSA-N	C11H8O5	C1=CC=C(C(=C1)/C=C/C(=O)C(=O)O)C(=O)O	Benzoic acids	147.207734
(3E)-4-(2-Carboxyphenyl)-2-oxobut-3-enoate|C01275	203.0338734	-1	[M+H-H2O]+	APKXMKWCGDBYNV-AATRIKPKSA-N	C11H8O5	C1=CC=C(C(=C1)/C=C/C(=O)C(=O)O)C(=O)O	Benzoic acids	143.2364531
(3E)-4-(2-Carboxyphenyl)-2-oxobut-3-enoate|C01275	243.0264734	-1	[M+Na]+	APKXMKWCGDBYNV-AATRIKPKSA-N	C11H8O5	C1=CC=C(C(=C1)/C=C/C(=O)C(=O)O)C(=O)O	Benzoic acids	151.9653464
(3E)-4-(2-Carboxyphenyl)-2-oxobut-3-enoate|C01275	238.0710734	-1	[M+NH4]+	APKXMKWCGDBYNV-AATRIKPKSA-N	C11H8O5	C1=CC=C(C(=C1)/C=C/C(=O)C(=O)O)C(=O)O	Benzoic acids	150.9014877
2-Carboxy-2,5-dihydro-5-oxofuran-2-acetate|C01278	187.023738	-1	[M+H]+	DHCUIDTZCMREHG-UHFFFAOYSA-N	C7H6O6	C1=CC(OC1=O)(CC(=O)O)C(=O)O	Tricarboxylic acids and derivatives	138.7954282
2-Carboxy-2,5-dihydro-5-oxofuran-2-acetate|C01278	169.013138	-1	[M+H-H2O]+	DHCUIDTZCMREHG-UHFFFAOYSA-N	C7H6O6	C1=CC(OC1=O)(CC(=O)O)C(=O)O	Tricarboxylic acids and derivatives	134.6125151
2-Carboxy-2,5-dihydro-5-oxofuran-2-acetate|C01278	209.005738	-1	[M+Na]+	DHCUIDTZCMREHG-UHFFFAOYSA-N	C7H6O6	C1=CC(OC1=O)(CC(=O)O)C(=O)O	Tricarboxylic acids and derivatives	143.8132296
2-Carboxy-2,5-dihydro-5-oxofuran-2-acetate|C01278	204.050338	-1	[M+NH4]+	DHCUIDTZCMREHG-UHFFFAOYSA-N	C7H6O6	C1=CC(OC1=O)(CC(=O)O)C(=O)O	Tricarboxylic acids and derivatives	142.690542
4-Amino-5-hydroxymethyl-2-methylpyrimidine|C01279	140.081862	-1	[M+H]+	VUTBELPREDJDDH-UHFFFAOYSA-N	C6H9N3O	CC1=NC=C(C(=N1)N)CO	Hydropyrimidines	130.87246
4-Amino-5-hydroxymethyl-2-methylpyrimidine|C01279	122.071262	-1	[M+H-H2O]+	VUTBELPREDJDDH-UHFFFAOYSA-N	C6H9N3O	CC1=NC=C(C(=N1)N)CO	Hydropyrimidines	126.328287
4-Amino-5-hydroxymethyl-2-methylpyrimidine|C01279	162.063862	-1	[M+Na]+	VUTBELPREDJDDH-UHFFFAOYSA-N	C6H9N3O	CC1=NC=C(C(=N1)N)CO	Hydropyrimidines	136.3340493
4-Amino-5-hydroxymethyl-2-methylpyrimidine|C01279	157.108462	-1	[M+NH4]+	VUTBELPREDJDDH-UHFFFAOYSA-N	C6H9N3O	CC1=NC=C(C(=N1)N)CO	Hydropyrimidines	135.1110541
Dihydrostreptomycin 3'alpha,6-bisphosphate|C01280	744.2212811	-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	244.4683173
Dihydrostreptomycin 3'alpha,6-bisphosphate|C01280	726.2106811	-1	[M+H-H2O]+	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	244.1986846
Dihydrostreptomycin 3'alpha,6-bisphosphate|C01280	766.2032811	-1	[M+Na]+	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	244.7196277
Dihydrostreptomycin 3'alpha,6-bisphosphate|C01280	761.2478811	-1	[M+NH4]+	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	244.6704085
1-Amino-1-deoxy-scyllo-inositol 4-phosphate|C01283	260.0530032	-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	157.1791183
1-Amino-1-deoxy-scyllo-inositol 4-phosphate|C01283	242.0424032	-1	[M+H-H2O]+	AYESCHMRXGYEFV-UYSNGIAKSA-N	C6H14NO8P	[C@H]1([C@H](C([C@H]([C@@H](C1N)O)O)OP(=O)(O)O)O)O	Aminocyclitols	153.6917873
1-Amino-1-deoxy-scyllo-inositol 4-phosphate|C01283	282.0350032	-1	[M+Na]+	AYESCHMRXGYEFV-UYSNGIAKSA-N	C6H14NO8P	[C@H]1([C@H](C([C@H]([C@@H](C1N)O)O)OP(=O)(O)O)O)O	Aminocyclitols	161.3437215
1-Amino-1-deoxy-scyllo-inositol 4-phosphate|C01283	277.0796032	-1	[M+NH4]+	AYESCHMRXGYEFV-UYSNGIAKSA-N	C6H14NO8P	[C@H]1([C@H](C([C@H]([C@@H](C1N)O)O)OP(=O)(O)O)O)O	Aminocyclitols	160.4137578
1D-myo-Inositol 1,3,4,5,6-pentakisphosphate|C01284	580.9023409	-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	205.3221579
1D-myo-Inositol 1,3,4,5,6-pentakisphosphate|C01284	562.8917409	-1	[M+H-H2O]+	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	203.9103893
1D-myo-Inositol 1,3,4,5,6-pentakisphosphate|C01284	602.8843409	-1	[M+Na]+	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	206.9534334
1D-myo-Inositol 1,3,4,5,6-pentakisphosphate|C01284	597.9289409	-1	[M+NH4]+	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	206.5945029
2,6-Dichlorophenol-4-(2,3-dihydro-1,4-naphthoquinone imine)|C01285	320.023984	-1	[M+H]+	OQAQIZUKXROORY-UHFFFAOYSA-N	C16H11Cl2NO2	C1CC(=O)C2=CC=CC=C2C1=NC3=CC(=C(C(=C3)Cl)O)Cl	Tetralins	168.0298526
2,6-Dichlorophenol-4-(2,3-dihydro-1,4-naphthoquinone imine)|C01285	302.013384	-1	[M+H-H2O]+	OQAQIZUKXROORY-UHFFFAOYSA-N	C16H11Cl2NO2	C1CC(=O)C2=CC=CC=C2C1=NC3=CC(=C(C(=C3)Cl)O)Cl	Tetralins	164.7286637
2,6-Dichlorophenol-4-(2,3-dihydro-1,4-naphthoquinone imine)|C01285	342.005984	-1	[M+Na]+	OQAQIZUKXROORY-UHFFFAOYSA-N	C16H11Cl2NO2	C1CC(=O)C2=CC=CC=C2C1=NC3=CC(=C(C(=C3)Cl)O)Cl	Tetralins	171.965377
2,6-Dichlorophenol-4-(2,3-dihydro-1,4-naphthoquinone imine)|C01285	337.050584	-1	[M+NH4]+	OQAQIZUKXROORY-UHFFFAOYSA-N	C16H11Cl2NO2	C1CC(=O)C2=CC=CC=C2C1=NC3=CC(=C(C(=C3)Cl)O)Cl	Tetralins	171.0872275
2-Dehydro-3-deoxy-6-phospho-D-galactonate|C01286	259.0213687	-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	154.2709497
2-Dehydro-3-deoxy-6-phospho-D-galactonate|C01286	241.0107687	-1	[M+H-H2O]+	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	150.9446297
2-Dehydro-3-deoxy-6-phospho-D-galactonate|C01286	281.0033687	-1	[M+Na]+	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	158.2419338
2-Dehydro-3-deoxy-6-phospho-D-galactonate|C01286	276.0479687	-1	[M+NH4]+	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	157.3553367
N-Acetyl-D-glucosaminyldiphosphoundecaprenol|C01289	1130.718502	-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	333.5801889
N-Acetyl-D-glucosaminyldiphosphoundecaprenol|C01289	1112.707902	-1	[M+H-H2O]+	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	333.4428265
N-Acetyl-D-glucosaminyldiphosphoundecaprenol|C01289	1152.700502	-1	[M+Na]+	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	333.7229846
N-Acetyl-D-glucosaminyldiphosphoundecaprenol|C01289	1147.745102	-1	[M+NH4]+	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	333.6931651
3-(4-Methylpent-3-en-1-yl)pent-2-enedioyl-CoA|C01291	962.2168037	-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	280.1669104
3-(4-Methylpent-3-en-1-yl)pent-2-enedioyl-CoA|C01291	944.2062037	-1	[M+H-H2O]+	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	280.8135029
3-(4-Methylpent-3-en-1-yl)pent-2-enedioyl-CoA|C01291	984.1988037	-1	[M+Na]+	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	279.3257133
3-(4-Methylpent-3-en-1-yl)pent-2-enedioyl-CoA|C01291	979.2434037	-1	[M+NH4]+	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	279.520289
3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate|C01292	407.2792246	-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	202.1466121
3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate|C01292	389.2686246	-1	[M+H-H2O]+	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	199.9838607
3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate|C01292	429.2612246	-1	[M+Na]+	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	204.7000151
3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate|C01292	424.3058246	-1	[M+NH4]+	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	204.1327029
1-Guanidino-1-deoxy-scyllo-inositol 4-phosphate|C01294	302.0748012	-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	165.3529336
1-Guanidino-1-deoxy-scyllo-inositol 4-phosphate|C01294	284.0642012	-1	[M+H-H2O]+	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	162.2465247
1-Guanidino-1-deoxy-scyllo-inositol 4-phosphate|C01294	324.0568012	-1	[M+Na]+	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	169.0516593
1-Guanidino-1-deoxy-scyllo-inositol 4-phosphate|C01294	319.1014012	-1	[M+NH4]+	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	168.2267997
2D-5-O-Methyl-2,3,5/4,6-pentahydroxycyclohexanone|C01295	193.0706882	-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	144.079202
2D-5-O-Methyl-2,3,5/4,6-pentahydroxycyclohexanone|C01295	175.0600882	-1	[M+H-H2O]+	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	140.0620959
2D-5-O-Methyl-2,3,5/4,6-pentahydroxycyclohexanone|C01295	215.0526882	-1	[M+Na]+	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	148.8935934
2D-5-O-Methyl-2,3,5/4,6-pentahydroxycyclohexanone|C01295	210.0972882	-1	[M+NH4]+	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	147.8168568
6-Hydroxypseudooxynicotine|C01297	195.1128278	-1	[M+H]+	UMLOUOBDBGOHHR-UHFFFAOYSA-N	C10H14N2O2	CNCCCC(=O)C1=CNC(=O)C=C1	Aryl alkyl ketones	143.2650297
6-Hydroxypseudooxynicotine|C01297	177.1022278	-1	[M+H-H2O]+	UMLOUOBDBGOHHR-UHFFFAOYSA-N	C10H14N2O2	CNCCCC(=O)C1=CNC(=O)C=C1	Aryl alkyl ketones	139.1506098
6-Hydroxypseudooxynicotine|C01297	217.0948278	-1	[M+Na]+	UMLOUOBDBGOHHR-UHFFFAOYSA-N	C10H14N2O2	CNCCCC(=O)C1=CNC(=O)C=C1	Aryl alkyl ketones	148.1987703
6-Hydroxypseudooxynicotine|C01297	212.1394278	-1	[M+NH4]+	UMLOUOBDBGOHHR-UHFFFAOYSA-N	C10H14N2O2	CNCCCC(=O)C1=CNC(=O)C=C1	Aryl alkyl ketones	147.0950748
1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol|C01298	221.1244551	-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	150.668891
1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol|C01298	203.1138551	-1	[M+H-H2O]+	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	146.9598338
1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol|C01298	243.1064551	-1	[M+Na]+	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	155.1059958
1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol|C01298	238.1510551	-1	[M+NH4]+	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	154.1144286
6-(Hydroxymethyl)-7,8-dihydropterin|C01300	196.0829246	-1	[M+H]+	CQQNNQTXUGLUEV-UHFFFAOYSA-N	C7H9N5O2	C1C(=NC2=C(N1)NC(=NC2=O)N)CO	Pterins and derivatives	142.496433
6-(Hydroxymethyl)-7,8-dihydropterin|C01300	178.0723246	-1	[M+H-H2O]+	CQQNNQTXUGLUEV-UHFFFAOYSA-N	C7H9N5O2	C1C(=NC2=C(N1)NC(=NC2=O)N)CO	Pterins and derivatives	138.3311141
6-(Hydroxymethyl)-7,8-dihydropterin|C01300	218.0649246	-1	[M+Na]+	CQQNNQTXUGLUEV-UHFFFAOYSA-N	C7H9N5O2	C1C(=NC2=C(N1)NC(=NC2=O)N)CO	Pterins and derivatives	147.4916364
6-(Hydroxymethyl)-7,8-dihydropterin|C01300	213.1095246	-1	[M+NH4]+	CQQNNQTXUGLUEV-UHFFFAOYSA-N	C7H9N5O2	C1C(=NC2=C(N1)NC(=NC2=O)N)CO	Pterins and derivatives	146.37415
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-al|C01301	435.3469103	-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	212.0158702
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-al|C01301	417.3363103	-1	[M+H-H2O]+	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	210.1517996
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-al|C01301	457.3289103	-1	[M+Na]+	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	214.2096506
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-al|C01301	452.3735103	-1	[M+NH4]+	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	213.7229287
1-(2-Carboxyphenylamino)-1-deoxy-D-ribulose 5-phosphate|C01302	350.0635679	-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	174.9336916
1-(2-Carboxyphenylamino)-1-deoxy-D-ribulose 5-phosphate|C01302	332.0529679	-1	[M+H-H2O]+	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	172.1982864
1-(2-Carboxyphenylamino)-1-deoxy-D-ribulose 5-phosphate|C01302	372.0455679	-1	[M+Na]+	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	178.1795149
1-(2-Carboxyphenylamino)-1-deoxy-D-ribulose 5-phosphate|C01302	367.0901679	-1	[M+NH4]+	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	177.4567508
2,5-Diamino-6-(5-phospho-D-ribosylamino)pyrimidin-4(3H)-one|C01304	354.0809492	-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	176.8175516
2,5-Diamino-6-(5-phospho-D-ribosylamino)pyrimidin-4(3H)-one|C01304	336.0703492	-1	[M+H-H2O]+	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	173.8792748
2,5-Diamino-6-(5-phospho-D-ribosylamino)pyrimidin-4(3H)-one|C01304	376.0629492	-1	[M+Na]+	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	180.3090082
2,5-Diamino-6-(5-phospho-D-ribosylamino)pyrimidin-4(3H)-one|C01304	371.1075492	-1	[M+NH4]+	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	179.5310638
4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine|C01310	380.1187607	-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	184.5607473
4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine|C01310	362.1081607	-1	[M+H-H2O]+	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	181.8686563
4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine|C01310	402.1007607	-1	[M+Na]+	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	187.7521323
4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine|C01310	397.1453607	-1	[M+NH4]+	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	187.0417878
Prostaglandin I2|C01312	353.2322744	-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	193.4249911
Prostaglandin I2|C01312	335.2216744	-1	[M+H-H2O]+	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	190.7269805
Prostaglandin I2|C01312	375.2142744	-1	[M+Na]+	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	196.6289409
Prostaglandin I2|C01312	370.2588744	-1	[M+NH4]+	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	195.9152532
(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]glycine|C01313	355.0958574	-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	178.6627056
(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]glycine|C01313	337.0852574	-1	[M+H-H2O]+	IFPDMYFQTNXKKD-YVNMAJEFSA-N	C15H18N2O6S	C1[C@H](N(C(C1C2=CC3=C(C=C2)OCO3)CS)O)C(=O)NCC(=O)O	Dipeptides	175.7801258
(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]glycine|C01313	377.0778574	-1	[M+Na]+	IFPDMYFQTNXKKD-YVNMAJEFSA-N	C15H18N2O6S	C1[C@H](N(C(C1C2=CC3=C(C=C2)OCO3)CS)O)C(=O)NCC(=O)O	Dipeptides	182.0873994
(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]glycine|C01313	372.1224574	-1	[M+NH4]+	IFPDMYFQTNXKKD-YVNMAJEFSA-N	C15H18N2O6S	C1[C@H](N(C(C1C2=CC3=C(C=C2)OCO3)CS)O)C(=O)NCC(=O)O	Dipeptides	181.3243873
(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]-(S)-alanine|C01314	369.1115075	-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	183.2285132
(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]-(S)-alanine|C01314	351.1009075	-1	[M+H-H2O]+	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	180.4854703
(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]-(S)-alanine|C01314	391.0935075	-1	[M+Na]+	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	186.4830116
(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]-(S)-alanine|C01314	386.1381075	-1	[M+NH4]+	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	185.7583522
(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(acetylthio)methyl-1-oxoprolyl]glycine benzyl ester|C01315	487.1533724	-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	211.4954647
(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(acetylthio)methyl-1-oxoprolyl]glycine benzyl ester|C01315	469.1427724	-1	[M+H-H2O]+	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	209.6128503
(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(acetylthio)methyl-1-oxoprolyl]glycine benzyl ester|C01315	509.1353724	-1	[M+Na]+	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	213.7023921
(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(acetylthio)methyl-1-oxoprolyl]glycine benzyl ester|C01315	504.1799724	-1	[M+NH4]+	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	213.2136136
(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(acetylthio)methyl-1-oxoprolyl]-(S)-alanine benzyl ester|C01316	501.1690225	-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	216.4812382
(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(acetylthio)methyl-1-oxoprolyl]-(S)-alanine benzyl ester|C01316	483.1584225	-1	[M+H-H2O]+	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	214.7026518
(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(acetylthio)methyl-1-oxoprolyl]-(S)-alanine benzyl ester|C01316	523.1510225	-1	[M+Na]+	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	218.5622291
(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(acetylthio)methyl-1-oxoprolyl]-(S)-alanine benzyl ester|C01316	518.1956225	-1	[M+NH4]+	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	218.1017386
Hg|C01319	202.977943	-1	[M+H]+	QSHDDOUJBYECFT-UHFFFAOYSA-N	Hg	[Hg]	Homogeneous transition metal compounds	137.0007839
Hg|C01319	184.967343	-1	[M+H-H2O]+	QSHDDOUJBYECFT-UHFFFAOYSA-N	Hg	[Hg]	Homogeneous transition metal compounds	133.647886
Hg|C01319	224.959943	-1	[M+Na]+	QSHDDOUJBYECFT-UHFFFAOYSA-N	Hg	[Hg]	Homogeneous transition metal compounds	141.0268158
Hg|C01319	220.004543	-1	[M+NH4]+	QSHDDOUJBYECFT-UHFFFAOYSA-N	Hg	[Hg]	Homogeneous transition metal compounds	140.1256458
Bromide|C01324	79.9256371	-1	[M+H]+	CPELXLSAUQHCOX-UHFFFAOYSA-M	Br	[Br-]	Homogeneous halogens	120.231346
Bromide|C01324	61.9150371	-1	[M+H-H2O]+	CPELXLSAUQHCOX-UHFFFAOYSA-M	Br	[Br-]	Homogeneous halogens	116.5109089
Bromide|C01324	101.9076371	-1	[M+Na]+	CPELXLSAUQHCOX-UHFFFAOYSA-M	Br	[Br-]	Homogeneous halogens	124.7133191
Bromide|C01324	96.9522371	-1	[M+NH4]+	CPELXLSAUQHCOX-UHFFFAOYSA-M	Br	[Br-]	Homogeneous halogens	123.7086741
XDP|C01337	445.0156453	-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	188.9448215
XDP|C01337	427.0050453	-1	[M+H-H2O]+	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	186.6300859
XDP|C01337	466.9976453	-1	[M+Na]+	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	191.6751091
XDP|C01337	462.0422453	-1	[M+NH4]+	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	191.0687489
E-64|C01341	358.2085192	-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	182.42507
E-64|C01341	340.1979192	-1	[M+H-H2O]+	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	180.0980836
E-64|C01341	380.1905192	-1	[M+Na]+	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	185.1753933
E-64|C01341	375.2351192	-1	[M+NH4]+	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	184.5640352
dIDP|C01344	413.025816	-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	184.4975706
dIDP|C01344	395.015216	-1	[M+H-H2O]+	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	181.9776824
dIDP|C01344	435.007816	-1	[M+Na]+	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	187.4781783
dIDP|C01344	430.052416	-1	[M+NH4]+	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	186.8154015
dITP|C01345	492.9921466	-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	195.6994419
dITP|C01345	474.9815466	-1	[M+H-H2O]+	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	193.7437829
dITP|C01345	514.9741466	-1	[M+Na]+	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	197.9923292
dITP|C01345	510.0187466	-1	[M+NH4]+	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	197.4844798
dUDP|C01346	389.0145826	-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	179.0666423
dUDP|C01346	371.0039826	-1	[M+H-H2O]+	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	176.3880747
dUDP|C01346	410.9965826	-1	[M+Na]+	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	182.2411215
dUDP|C01346	406.0411826	-1	[M+NH4]+	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	181.5346257
dXDP|C01347	429.0207306	-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	186.1387582
dXDP|C01347	411.0101306	-1	[M+H-H2O]+	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	183.7185777
dXDP|C01347	451.0027306	-1	[M+Na]+	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	188.9977722
dXDP|C01347	446.0473306	-1	[M+NH4]+	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	188.3623936
dXTP|C01348	508.9870612	-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	196.9911735
dXTP|C01348	490.9764612	-1	[M+H-H2O]+	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	195.1269786
dXTP|C01348	530.9690612	-1	[M+Na]+	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	199.1727855
dXTP|C01348	526.0136612	-1	[M+NH4]+	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	198.6899837
AA861|C01349	327.1954949	-1	[M+H]+	WDEABJKSGGRCQA-UHFFFAOYSA-N	C21H26O3	CC1=C(C(=O)C(=C(C1=O)C)CCCCC#CCCCC#CCO)C	Long-chain fatty alcohols	184.6325514
AA861|C01349	309.1848949	-1	[M+H-H2O]+	WDEABJKSGGRCQA-UHFFFAOYSA-N	C21H26O3	CC1=C(C(=O)C(=C(C1=O)C)CCCCC#CCCCC#CCO)C	Long-chain fatty alcohols	181.634484
AA861|C01349	349.1774949	-1	[M+Na]+	WDEABJKSGGRCQA-UHFFFAOYSA-N	C21H26O3	CC1=C(C(=O)C(=C(C1=O)C)CCCCC#CCCCC#CCO)C	Long-chain fatty alcohols	188.2036497
AA861|C01349	344.2220949	-1	[M+NH4]+	WDEABJKSGGRCQA-UHFFFAOYSA-N	C21H26O3	CC1=C(C(=O)C(=C(C1=O)C)CCCCC#CCCCC#CCO)C	Long-chain fatty alcohols	187.4071143
FADH2|C01352	788.180085	-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	249.714701
FADH2|C01352	770.169485	-1	[M+H-H2O]+	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	249.6742669
FADH2|C01352	810.162085	-1	[M+Na]+	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	249.6902357
FADH2|C01352	805.206685	-1	[M+NH4]+	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	249.7027989
PQQH2|C01359	333.0353653	-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	171.8945133
PQQH2|C01359	315.0247653	-1	[M+H-H2O]+	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	168.5706939
PQQH2|C01359	355.0173653	-1	[M+Na]+	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	175.8573154
PQQH2|C01359	350.0619653	-1	[M+NH4]+	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	174.9730489
3'-AMP|C01367	348.0703845	-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	176.2946762
3'-AMP|C01367	330.0597845	-1	[M+H-H2O]+	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	173.2983086
3'-AMP|C01367	370.0523845	-1	[M+Na]+	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	179.8571255
3'-AMP|C01367	365.0969845	-1	[M+NH4]+	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	179.06317
3'-UMP|C01368	325.0431667	-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	169.2221411
3'-UMP|C01368	307.0325667	-1	[M+H-H2O]+	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	166.034078
3'-UMP|C01368	347.0251667	-1	[M+Na]+	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	173.019049
3'-UMP|C01368	342.0697667	-1	[M+NH4]+	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	172.1721977
Tacrolimus|C01375	804.4892772	-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	272.2555333
Tacrolimus|C01375	786.4786772	-1	[M+H-H2O]+	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	271.5923182
Tacrolimus|C01375	826.4712772	-1	[M+Na]+	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	273.0156346
Tacrolimus|C01375	821.5158772	-1	[M+NH4]+	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	272.8490062
Fustin|C01378	289.0706882	-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	167.1634229
Fustin|C01378	271.0600882	-1	[M+H-H2O]+	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	163.4326996
Fustin|C01378	311.0526882	-1	[M+Na]+	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	171.6238293
Fustin|C01378	306.0972882	-1	[M+NH4]+	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	170.6273055
Ethylene glycol|C01380	63.04407948	-1	[M+H]+	LYCAIKOWRPUZTN-UHFFFAOYSA-N	C2H6O2	C(CO)O	1,2-diols	121.6607513
Ethylene glycol|C01380	45.03347948	-1	[M+H-H2O]+	LYCAIKOWRPUZTN-UHFFFAOYSA-N	C2H6O2	C(CO)O	1,2-diols	117.126049
Ethylene glycol|C01380	85.02607948	-1	[M+Na]+	LYCAIKOWRPUZTN-UHFFFAOYSA-N	C2H6O2	C(CO)O	1,2-diols	127.1225577
Ethylene glycol|C01380	80.07067948	-1	[M+NH4]+	LYCAIKOWRPUZTN-UHFFFAOYSA-N	C2H6O2	C(CO)O	1,2-diols	125.8983885
Iodine|C01382	254.816246	-1	[M+H]+	PNDPGZBMCMUPRI-UHFFFAOYSA-N	I2	II	Homogeneous halogens	152.5879607
Iodine|C01382	236.805646	-1	[M+H-H2O]+	PNDPGZBMCMUPRI-UHFFFAOYSA-N	I2	II	Homogeneous halogens	148.9011291
Iodine|C01382	276.798246	-1	[M+Na]+	PNDPGZBMCMUPRI-UHFFFAOYSA-N	I2	II	Homogeneous halogens	157.0090501
Iodine|C01382	271.842846	-1	[M+NH4]+	PNDPGZBMCMUPRI-UHFFFAOYSA-N	I2	II	Homogeneous halogens	156.0200257
NH2Mec|C01386	176.0706286	-1	[M+H]+	GLNDAGDHSLMOKX-UHFFFAOYSA-N	C10H9NO2	CC1=CC(=O)OC2=C1C=CC(=C2)N	Coumarins and derivatives	135.2773687
NH2Mec|C01386	158.0600286	-1	[M+H-H2O]+	GLNDAGDHSLMOKX-UHFFFAOYSA-N	C10H9NO2	CC1=CC(=O)OC2=C1C=CC(=C2)N	Coumarins and derivatives	130.6826332
NH2Mec|C01386	198.0526286	-1	[M+Na]+	GLNDAGDHSLMOKX-UHFFFAOYSA-N	C10H9NO2	CC1=CC(=O)OC2=C1C=CC(=C2)N	Coumarins and derivatives	140.7983627
NH2Mec|C01386	193.0972286	-1	[M+NH4]+	GLNDAGDHSLMOKX-UHFFFAOYSA-N	C10H9NO2	CC1=CC(=O)OC2=C1C=CC(=C2)N	Coumarins and derivatives	139.5621952
Octane|C01387	115.1481507	-1	[M+H]+	TVMXDCGIABBOFY-UHFFFAOYSA-N	C8H18	CCCCCCCC	Alkanes	130.7066299
Octane|C01387	97.1375507	-1	[M+H-H2O]+	TVMXDCGIABBOFY-UHFFFAOYSA-N	C8H18	CCCCCCCC	Alkanes	126.414163
Octane|C01387	137.1301507	-1	[M+Na]+	TVMXDCGIABBOFY-UHFFFAOYSA-N	C8H18	CCCCCCCC	Alkanes	135.8665882
Octane|C01387	132.1747507	-1	[M+NH4]+	TVMXDCGIABBOFY-UHFFFAOYSA-N	C8H18	CCCCCCCC	Alkanes	134.7110504
Phytol|C01389	297.3152162	-1	[M+H]+	BOTWFXYSPFMFNR-PYDDKJGSSA-N	C20H40O	C[C@@H](CCC[C@@H](C)CCC/C(=C/CO)/C)CCCC(C)C	Acyclic diterpenoids	187.4359225
Phytol|C01389	279.3046162	-1	[M+H-H2O]+	BOTWFXYSPFMFNR-PYDDKJGSSA-N	C20H40O	C[C@@H](CCC[C@@H](C)CCC/C(=C/CO)/C)CCCC(C)C	Acyclic diterpenoids	184.6426432
Phytol|C01389	319.2972162	-1	[M+Na]+	BOTWFXYSPFMFNR-PYDDKJGSSA-N	C20H40O	C[C@@H](CCC[C@@H](C)CCC/C(=C/CO)/C)CCCC(C)C	Acyclic diterpenoids	190.7649824
Phytol|C01389	314.3418162	-1	[M+NH4]+	BOTWFXYSPFMFNR-PYDDKJGSSA-N	C20H40O	C[C@@H](CCC[C@@H](C)CCC/C(=C/CO)/C)CCCC(C)C	Acyclic diterpenoids	190.0222488
Prenol|C01390	87.08046502	-1	[M+H]+	ASUAYTHWZCLXAN-UHFFFAOYSA-N	C5H10O	CC(=CCO)C	Primary alcohols	121.0745791
Prenol|C01390	69.06986502	-1	[M+H-H2O]+	ASUAYTHWZCLXAN-UHFFFAOYSA-N	C5H10O	CC(=CCO)C	Primary alcohols	116.6115162
Prenol|C01390	109.062465	-1	[M+Na]+	ASUAYTHWZCLXAN-UHFFFAOYSA-N	C5H10O	CC(=CCO)C	Primary alcohols	126.4452282
Prenol|C01390	104.107065	-1	[M+NH4]+	ASUAYTHWZCLXAN-UHFFFAOYSA-N	C5H10O	CC(=CCO)C	Primary alcohols	125.2419624
Arachidonyltrifluoromethane|C01397	357.2400005	-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	194.388257
Arachidonyltrifluoromethane|C01397	339.2294005	-1	[M+H-H2O]+	PLWROONZUDKYKG-DOFZRALJSA-N	C21H31F3O	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)C(F)(F)F	Alpha-haloketones	191.6754951
Arachidonyltrifluoromethane|C01397	379.2220005	-1	[M+Na]+	PLWROONZUDKYKG-DOFZRALJSA-N	C21H31F3O	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)C(F)(F)F	Alpha-haloketones	197.6146739
Arachidonyltrifluoromethane|C01397	374.2666005	-1	[M+NH4]+	PLWROONZUDKYKG-DOFZRALJSA-N	C21H31F3O	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)C(F)(F)F	Alpha-haloketones	196.8954934
Anisole|C01403	109.0648149	-1	[M+H]+	RDOXTESZEPMUJZ-UHFFFAOYSA-N	C7H8O	COC1=CC=CC=C1	Anisoles	120.4727008
Anisole|C01403	91.0542149	-1	[M+H-H2O]+	RDOXTESZEPMUJZ-UHFFFAOYSA-N	C7H8O	COC1=CC=CC=C1	Anisoles	115.4548583
Anisole|C01403	131.0468149	-1	[M+Na]+	RDOXTESZEPMUJZ-UHFFFAOYSA-N	C7H8O	COC1=CC=CC=C1	Anisoles	126.5158293
Anisole|C01403	126.0914149	-1	[M+NH4]+	RDOXTESZEPMUJZ-UHFFFAOYSA-N	C7H8O	COC1=CC=CC=C1	Anisoles	125.1614206
Arg-OEt|C01404	203.150276	-1	[M+H]+	AKGWUHIOEVNNPC-LURJTMIESA-N	C8H18N4O2	CCOC(=O)[C@H](CCCN=C(N)N)N	Alpha amino acid esters	147.0009989
Arg-OEt|C01404	185.139676	-1	[M+H-H2O]+	AKGWUHIOEVNNPC-LURJTMIESA-N	C8H18N4O2	CCOC(=O)[C@H](CCCN=C(N)N)N	Alpha amino acid esters	143.4545161
Arg-OEt|C01404	225.132276	-1	[M+Na]+	AKGWUHIOEVNNPC-LURJTMIESA-N	C8H18N4O2	CCOC(=O)[C@H](CCCN=C(N)N)N	Alpha amino acid esters	151.2435812
Arg-OEt|C01404	220.176876	-1	[M+NH4]+	AKGWUHIOEVNNPC-LURJTMIESA-N	C8H18N4O2	CCOC(=O)[C@H](CCCN=C(N)N)N	Alpha amino acid esters	150.2954888
Aspirin|C01405	181.0495588	-1	[M+H]+	BSYNRYMUTXBXSQ-UHFFFAOYSA-N	C9H8O4	CC(=O)OC1=CC=CC=C1C(=O)O	Acylsalicylic acids	137.9305631
Aspirin|C01405	163.0389588	-1	[M+H-H2O]+	BSYNRYMUTXBXSQ-UHFFFAOYSA-N	C9H8O4	CC(=O)OC1=CC=CC=C1C(=O)O	Acylsalicylic acids	133.6585237
Aspirin|C01405	203.0315588	-1	[M+Na]+	BSYNRYMUTXBXSQ-UHFFFAOYSA-N	C9H8O4	CC(=O)OC1=CC=CC=C1C(=O)O	Acylsalicylic acids	143.0573154
Aspirin|C01405	198.0761588	-1	[M+NH4]+	BSYNRYMUTXBXSQ-UHFFFAOYSA-N	C9H8O4	CC(=O)OC1=CC=CC=C1C(=O)O	Acylsalicylic acids	141.9100527
Benzene|C01407	79.05425024	-1	[M+H]+	UHOVQNZJYSORNB-UHFFFAOYSA-N	C6H6	C1=CC=CC=C1	Benzene and substituted derivatives	113.4325479
Benzene|C01407	61.04365024	-1	[M+H-H2O]+	UHOVQNZJYSORNB-UHFFFAOYSA-N	C6H6	C1=CC=CC=C1	Benzene and substituted derivatives	108.0606016
Benzene|C01407	101.0362502	-1	[M+Na]+	UHOVQNZJYSORNB-UHFFFAOYSA-N	C6H6	C1=CC=CC=C1	Benzene and substituted derivatives	119.9122961
Benzene|C01407	96.08085024	-1	[M+NH4]+	UHOVQNZJYSORNB-UHFFFAOYSA-N	C6H6	C1=CC=CC=C1	Benzene and substituted derivatives	118.4590437
Benzoin|C01408	213.0910297	-1	[M+H]+	ISAOCJYIOMOJEB-UHFFFAOYSA-N	C14H12O2	C1=CC=C(C=C1)C(C(=O)C2=CC=CC=C2)O	Benzoins	148.3014996
Benzoin|C01408	195.0804297	-1	[M+H-H2O]+	ISAOCJYIOMOJEB-UHFFFAOYSA-N	C14H12O2	C1=CC=C(C=C1)C(C(=O)C2=CC=CC=C2)O	Benzoins	143.9387802
Benzoin|C01408	235.0730297	-1	[M+Na]+	ISAOCJYIOMOJEB-UHFFFAOYSA-N	C14H12O2	C1=CC=C(C=C1)C(C(=O)C2=CC=CC=C2)O	Benzoins	153.5369087
Benzoin|C01408	230.1176297	-1	[M+NH4]+	ISAOCJYIOMOJEB-UHFFFAOYSA-N	C14H12O2	C1=CC=C(C=C1)C(C(=O)C2=CC=CC=C2)O	Benzoins	152.3653442
Boc-Asn|C01410	233.1132217	-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	151.391107
Boc-Asn|C01410	215.1026217	-1	[M+H-H2O]+	FYYSQDHBALBGHX-YFKPBYRVSA-N	C9H16N2O5	CC(C)(C)OC(=O)N[C@@H](CC(=O)N)C(=O)O	Alpha amino acids and derivatives	148.1295483
Boc-Asn|C01410	255.0952217	-1	[M+Na]+	FYYSQDHBALBGHX-YFKPBYRVSA-N	C9H16N2O5	CC(C)(C)OC(=O)N[C@@H](CC(=O)N)C(=O)O	Alpha amino acids and derivatives	155.2847657
Boc-Asn|C01410	250.1398217	-1	[M+NH4]+	FYYSQDHBALBGHX-YFKPBYRVSA-N	C9H16N2O5	CC(C)(C)OC(=O)N[C@@H](CC(=O)N)C(=O)O	Alpha amino acids and derivatives	154.4154359
Borneol|C01411	155.1430653	-1	[M+H]+	DTGKSKDOIYIVQL-UHFFFAOYSA-N	C10H18O	CC1(C2CCC1(C(C2)O)C)C	Bicyclic monoterpenoids	134.3860956
Borneol|C01411	137.1324653	-1	[M+H-H2O]+	DTGKSKDOIYIVQL-UHFFFAOYSA-N	C10H18O	CC1(C2CCC1(C(C2)O)C)C	Bicyclic monoterpenoids	130.1299929
Borneol|C01411	177.1250653	-1	[M+Na]+	DTGKSKDOIYIVQL-UHFFFAOYSA-N	C10H18O	CC1(C2CCC1(C(C2)O)C)C	Bicyclic monoterpenoids	139.4956254
Borneol|C01411	172.1696653	-1	[M+NH4]+	DTGKSKDOIYIVQL-UHFFFAOYSA-N	C10H18O	CC1(C2CCC1(C(C2)O)C)C	Bicyclic monoterpenoids	138.3520326
Butanal|C01412	73.06481494	-1	[M+H]+	ZTQSAGDEMFDKMZ-UHFFFAOYSA-N	C4H8O	CCCC=O	Alpha-hydrogen aldehydes	120.961078
Butanal|C01412	55.05421494	-1	[M+H-H2O]+	ZTQSAGDEMFDKMZ-UHFFFAOYSA-N	C4H8O	CCCC=O	Alpha-hydrogen aldehydes	116.4125194
Butanal|C01412	95.04681494	-1	[M+Na]+	ZTQSAGDEMFDKMZ-UHFFFAOYSA-N	C4H8O	CCCC=O	Alpha-hydrogen aldehydes	126.4377854
Butanal|C01412	90.09141494	-1	[M+NH4]+	ZTQSAGDEMFDKMZ-UHFFFAOYSA-N	C4H8O	CCCC=O	Alpha-hydrogen aldehydes	125.2104495
Cadmium|C01413	114.9106585	-1	[M+H]+	BDOSMKKIYDKNTQ-UHFFFAOYSA-N	Cd	[Cd]	Homogeneous transition metal compounds	129.9442713
Cadmium|C01413	96.9000585	-1	[M+H-H2O]+	BDOSMKKIYDKNTQ-UHFFFAOYSA-N	Cd	[Cd]	Homogeneous transition metal compounds	126.2909346
Cadmium|C01413	136.8926585	-1	[M+Na]+	BDOSMKKIYDKNTQ-UHFFFAOYSA-N	Cd	[Cd]	Homogeneous transition metal compounds	134.3417369
Cadmium|C01413	131.9372585	-1	[M+NH4]+	BDOSMKKIYDKNTQ-UHFFFAOYSA-N	Cd	[Cd]	Homogeneous transition metal compounds	133.3563899
Casbene|C01414	273.2577013	-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	168.5677828
Casbene|C01414	255.2471013	-1	[M+H-H2O]+	ZJMVJDFTNPZVMB-QOCMWZQCSA-N	C20H32	C/C/1=C\CC/C(=C/C2C(C2(C)C)CC/C(=C/CC1)/C)/C	Cembrane diterpenoids	165.0958524
Casbene|C01414	295.2397013	-1	[M+Na]+	ZJMVJDFTNPZVMB-QOCMWZQCSA-N	C20H32	C/C/1=C\CC/C(=C/C2C(C2(C)C)CC/C(=C/CC1)/C)/C	Cembrane diterpenoids	172.7209799
Casbene|C01414	290.2843013	-1	[M+NH4]+	ZJMVJDFTNPZVMB-QOCMWZQCSA-N	C20H32	C/C/1=C\CC/C(=C/C2C(C2(C)C)CC/C(=C/CC1)/C)/C	Cembrane diterpenoids	171.7928754
Cocaine|C01416	304.1543583	-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	173.6031343
Cocaine|C01416	286.1437583	-1	[M+H-H2O]+	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	170.4255703
Cocaine|C01416	326.1363583	-1	[M+Na]+	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	177.3890753
Cocaine|C01416	321.1809583	-1	[M+NH4]+	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	176.54452
Cycasin|C01418	253.103051	-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	154.8118405
Cycasin|C01418	235.092451	-1	[M+H-H2O]+	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	151.1907037
Cycasin|C01418	275.085051	-1	[M+Na]+	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	159.1405071
Cycasin|C01418	270.129651	-1	[M+NH4]+	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	158.1734893
Cys-Gly|C01419	179.0485133	-1	[M+H]+	ZUKPVRWZDMRIEO-VKHMYHEASA-N	C5H10N2O3S	C([C@@H](C(=O)NCC(=O)O)N)S	Dipeptides	138.518259
Cys-Gly|C01419	161.0379133	-1	[M+H-H2O]+	ZUKPVRWZDMRIEO-VKHMYHEASA-N	C5H10N2O3S	C([C@@H](C(=O)NCC(=O)O)N)S	Dipeptides	134.8085016
Cys-Gly|C01419	201.0305133	-1	[M+Na]+	ZUKPVRWZDMRIEO-VKHMYHEASA-N	C5H10N2O3S	C([C@@H](C(=O)NCC(=O)O)N)S	Dipeptides	142.9614781
Cys-Gly|C01419	196.0751133	-1	[M+NH4]+	ZUKPVRWZDMRIEO-VKHMYHEASA-N	C5H10N2O3S	C([C@@H](C(=O)NCC(=O)O)N)S	Dipeptides	141.9680311
Daphnin|C01421	341.0867322	-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	177.5110801
Daphnin|C01421	323.0761322	-1	[M+H-H2O]+	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	174.3898213
Daphnin|C01421	363.0687322	-1	[M+Na]+	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	181.2262393
Daphnin|C01421	358.1133322	-1	[M+NH4]+	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	180.3978344
Gallate|C01424	171.0288233	-1	[M+H]+	LNTHITQWFMADLM-UHFFFAOYSA-N	C7H6O5	C1=C(C=C(C(=C1O)O)O)C(=O)O	Gallic acids	136.366609
Gallate|C01424	153.0182233	-1	[M+H-H2O]+	LNTHITQWFMADLM-UHFFFAOYSA-N	C7H6O5	C1=C(C=C(C(=C1O)O)O)C(=O)O	Gallic acids	131.9901891
Gallate|C01424	193.0108233	-1	[M+Na]+	LNTHITQWFMADLM-UHFFFAOYSA-N	C7H6O5	C1=C(C=C(C(=C1O)O)O)C(=O)O	Gallic acids	141.6212342
Gallate|C01424	188.0554233	-1	[M+NH4]+	LNTHITQWFMADLM-UHFFFAOYSA-N	C7H6O5	C1=C(C=C(C(=C1O)O)O)C(=O)O	Gallic acids	140.4451023
Glutamyl-glutamic acid|C01425	277.103051	-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	159.1288779
Glutamyl-glutamic acid|C01425	259.092451	-1	[M+H-H2O]+	KOSRFJWDECSPRO-WDSKDSINSA-N	C10H16N2O7	C(CC(=O)O)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)N	Dipeptides	156.1600287
Glutamyl-glutamic acid|C01425	299.085051	-1	[M+Na]+	KOSRFJWDECSPRO-WDSKDSINSA-N	C10H16N2O7	C(CC(=O)O)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)N	Dipeptides	162.6637717
Glutamyl-glutamic acid|C01425	294.129651	-1	[M+NH4]+	KOSRFJWDECSPRO-WDSKDSINSA-N	C10H16N2O7	C(CC(=O)O)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)N	Dipeptides	161.8754543
Loganin|C01433	391.1598972	-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	190.1558322
Loganin|C01433	373.1492972	-1	[M+H-H2O]+	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	187.6494028
Loganin|C01433	413.1418972	-1	[M+Na]+	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	193.1214451
Loganin|C01433	408.1864972	-1	[M+NH4]+	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	192.4619123
Neamine|C01441	323.1925348	-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	176.2189903
Neamine|C01441	305.1819348	-1	[M+H-H2O]+	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	173.2345982
Neamine|C01441	345.1745348	-1	[M+Na]+	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	179.7685868
Neamine|C01441	340.2191348	-1	[M+NH4]+	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	178.977361
Ouabain|C01443	585.2905772	-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	233.9230496
Ouabain|C01443	567.2799772	-1	[M+H-H2O]+	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	232.9352503
Ouabain|C01443	607.2725772	-1	[M+Na]+	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	235.0473094
Ouabain|C01443	602.3171772	-1	[M+NH4]+	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	234.8016665
Oxamate|C01444	90.01859298	-1	[M+H]+	SOWBFZRMHSNYGE-UHFFFAOYSA-N	C2H3NO3	C(=O)(C(=O)O)N	Alpha amino acids and derivatives	125.379237
Oxamate|C01444	72.00799298	-1	[M+H-H2O]+	SOWBFZRMHSNYGE-UHFFFAOYSA-N	C2H3NO3	C(=O)(C(=O)O)N	Alpha amino acids and derivatives	120.9775303
Oxamate|C01444	112.000593	-1	[M+Na]+	SOWBFZRMHSNYGE-UHFFFAOYSA-N	C2H3NO3	C(=O)(C(=O)O)N	Alpha amino acids and derivatives	130.6746415
Oxamate|C01444	107.045193	-1	[M+NH4]+	SOWBFZRMHSNYGE-UHFFFAOYSA-N	C2H3NO3	C(=O)(C(=O)O)N	Alpha amino acids and derivatives	129.4883715
Questin|C01448	285.0757736	-1	[M+H]+	UUNPIWCQMVNINR-UHFFFAOYSA-N	C16H12O5	CC1=CC(=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)OC)O)O	Hydroxyanthraquinones	163.6428779
Questin|C01448	267.0651736	-1	[M+H-H2O]+	UUNPIWCQMVNINR-UHFFFAOYSA-N	C16H12O5	CC1=CC(=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)OC)O)O	Hydroxyanthraquinones	159.9602952
Questin|C01448	307.0577736	-1	[M+Na]+	UUNPIWCQMVNINR-UHFFFAOYSA-N	C16H12O5	CC1=CC(=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)OC)O)O	Hydroxyanthraquinones	168.0451076
Questin|C01448	302.1023736	-1	[M+NH4]+	UUNPIWCQMVNINR-UHFFFAOYSA-N	C16H12O5	CC1=CC(=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)OC)O)O	Hydroxyanthraquinones	167.0616422
Queuine|C01449	278.1247895	-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	165.8602868
Queuine|C01449	260.1141895	-1	[M+H-H2O]+	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	162.4115597
Queuine|C01449	300.1067895	-1	[M+Na]+	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	169.9769451
Queuine|C01449	295.1513895	-1	[M+NH4]+	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	169.0578668
Salicin|C01451	287.1125531	-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	167.0075811
Salicin|C01451	269.1019531	-1	[M+H-H2O]+	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	163.5597381
Salicin|C01451	309.0945531	-1	[M+Na]+	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	171.1226298
Salicin|C01451	304.1391531	-1	[M+NH4]+	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	170.2039644
Sorbose|C01452	181.0706882	-1	[M+H]+	BJHIKXHVCXFQLS-PYWDMBMJSA-N	C6H12O6	C([C@H]([C@@H]([C@H](C(=O)CO)O)O)O)O	Monosaccharides	139.6624286
Sorbose|C01452	163.0600882	-1	[M+H-H2O]+	BJHIKXHVCXFQLS-PYWDMBMJSA-N	C6H12O6	C([C@H]([C@@H]([C@H](C(=O)CO)O)O)O)O	Monosaccharides	135.8388447
Sorbose|C01452	203.0526882	-1	[M+Na]+	BJHIKXHVCXFQLS-PYWDMBMJSA-N	C6H12O6	C([C@H]([C@@H]([C@H](C(=O)CO)O)O)O)O	Monosaccharides	144.2441955
Sorbose|C01452	198.0972882	-1	[M+NH4]+	BJHIKXHVCXFQLS-PYWDMBMJSA-N	C6H12O6	C([C@H]([C@@H]([C@H](C(=O)CO)O)O)O)O	Monosaccharides	143.2195539
Tacrine|C01453	199.1229986	-1	[M+H]+	YLJREFDVOIBQDA-UHFFFAOYSA-N	C13H14N2	C1CCC2=NC3=CC=CC=C3C(=C2C1)N	Acridines	145.914712
Tacrine|C01453	181.1123986	-1	[M+H-H2O]+	YLJREFDVOIBQDA-UHFFFAOYSA-N	C13H14N2	C1CCC2=NC3=CC=CC=C3C(=C2C1)N	Acridines	141.6140273
Tacrine|C01453	221.1049986	-1	[M+Na]+	YLJREFDVOIBQDA-UHFFFAOYSA-N	C13H14N2	C1CCC2=NC3=CC=CC=C3C(=C2C1)N	Acridines	151.0756557
Tacrine|C01453	216.1495986	-1	[M+NH4]+	YLJREFDVOIBQDA-UHFFFAOYSA-N	C13H14N2	C1CCC2=NC3=CC=CC=C3C(=C2C1)N	Acridines	149.920758
Toluate|C01454	137.0597296	-1	[M+H]+	LPNBBFKOUUSUDB-UHFFFAOYSA-N	C8H8O2	CC1=CC=C(C=C1)C(=O)O	Benzoic acids	126.4123768
Toluate|C01454	119.0491296	-1	[M+H-H2O]+	LPNBBFKOUUSUDB-UHFFFAOYSA-N	C8H8O2	CC1=CC=C(C=C1)C(=O)O	Benzoic acids	121.650272
Toluate|C01454	159.0417296	-1	[M+Na]+	LPNBBFKOUUSUDB-UHFFFAOYSA-N	C8H8O2	CC1=CC=C(C=C1)C(=O)O	Benzoic acids	132.1406236
Toluate|C01454	154.0863296	-1	[M+NH4]+	LPNBBFKOUUSUDB-UHFFFAOYSA-N	C8H8O2	CC1=CC=C(C=C1)C(=O)O	Benzoic acids	130.8574556
Toluene|C01455	93.06990032	-1	[M+H]+	YXFVVABEGXRONW-UHFFFAOYSA-N	C7H8	CC1=CC=CC=C1	Toluenes	113.1758538
Toluene|C01455	75.05930032	-1	[M+H-H2O]+	YXFVVABEGXRONW-UHFFFAOYSA-N	C7H8	CC1=CC=CC=C1	Toluenes	107.9104186
Toluene|C01455	115.0519003	-1	[M+Na]+	YXFVVABEGXRONW-UHFFFAOYSA-N	C7H8	CC1=CC=CC=C1	Toluenes	119.5236304
Toluene|C01455	110.0965003	-1	[M+NH4]+	YXFVVABEGXRONW-UHFFFAOYSA-N	C7H8	CC1=CC=CC=C1	Toluenes	118.1003146
Tropate|C01456	167.0702943	-1	[M+H]+	JACRWUWPXAESPB-UHFFFAOYSA-N	C9H10O3	C1=CC=C(C=C1)C(CO)C(=O)O	Beta hydroxy acids and derivatives	135.727294
Tropate|C01456	149.0596943	-1	[M+H-H2O]+	JACRWUWPXAESPB-UHFFFAOYSA-N	C9H10O3	C1=CC=C(C=C1)C(CO)C(=O)O	Beta hydroxy acids and derivatives	131.346852
Tropate|C01456	189.0522943	-1	[M+Na]+	JACRWUWPXAESPB-UHFFFAOYSA-N	C9H10O3	C1=CC=C(C=C1)C(CO)C(=O)O	Beta hydroxy acids and derivatives	140.9871711
Tropate|C01456	184.0968943	-1	[M+NH4]+	JACRWUWPXAESPB-UHFFFAOYSA-N	C9H10O3	C1=CC=C(C=C1)C(CO)C(=O)O	Beta hydroxy acids and derivatives	139.8098226
Tylosin|C01457	916.5264506	-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	298.3349674
Tylosin|C01457	898.5158506	-1	[M+H-H2O]+	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	298.2745859
Tylosin|C01457	938.5084506	-1	[M+Na]+	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	298.3614256
Tylosin|C01457	933.5530506	-1	[M+NH4]+	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	298.359965
Tyr-OEt|C01458	210.1124935	-1	[M+H]+	SBBWEQLNKVHYCX-JTQLQIEISA-N	C11H15NO3	CCOC(=O)[C@H](CC1=CC=C(C=C1)O)N	Tyrosine and derivatives	148.0851765
Tyr-OEt|C01458	192.1018935	-1	[M+H-H2O]+	SBBWEQLNKVHYCX-JTQLQIEISA-N	C11H15NO3	CCOC(=O)[C@H](CC1=CC=C(C=C1)O)N	Tyrosine and derivatives	144.1623946
Tyr-OEt|C01458	232.0944935	-1	[M+Na]+	SBBWEQLNKVHYCX-JTQLQIEISA-N	C11H15NO3	CCOC(=O)[C@H](CC1=CC=C(C=C1)O)N	Tyrosine and derivatives	152.7840403
Tyr-OEt|C01458	227.1390935	-1	[M+NH4]+	SBBWEQLNKVHYCX-JTQLQIEISA-N	C11H15NO3	CCOC(=O)[C@H](CC1=CC=C(C=C1)O)N	Tyrosine and derivatives	151.7333824
Vitexin|C01460	433.112947	-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	203.8616623
Vitexin|C01460	415.102347	-1	[M+H-H2O]+	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	201.1649519
Vitexin|C01460	455.094947	-1	[M+Na]+	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	207.0592394
Vitexin|C01460	450.139547	-1	[M+NH4]+	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	206.347442
Xanthan|C01464	183.080465	-1	[M+H]+	GJCOSYZMQJWQCA-UHFFFAOYSA-N	C13H10O	C1C2=CC=CC=C2OC3=CC=CC=C31	Xanthenes	138.0254391
Xanthan|C01464	165.069865	-1	[M+H-H2O]+	GJCOSYZMQJWQCA-UHFFFAOYSA-N	C13H10O	C1C2=CC=CC=C2OC3=CC=CC=C31	Xanthenes	133.4079237
Xanthan|C01464	205.062465	-1	[M+Na]+	GJCOSYZMQJWQCA-UHFFFAOYSA-N	C13H10O	C1C2=CC=CC=C2OC3=CC=CC=C31	Xanthenes	143.5743992
Xanthan|C01464	200.107065	-1	[M+NH4]+	GJCOSYZMQJWQCA-UHFFFAOYSA-N	C13H10O	C1C2=CC=CC=C2OC3=CC=CC=C31	Xanthenes	142.3319115
3-Cresol|C01467	109.0648149	-1	[M+H]+	RLSSMJSEOOYNOY-UHFFFAOYSA-N	C7H8O	CC1=CC(=CC=C1)O	Meta cresols	118.7269778
3-Cresol|C01467	91.0542149	-1	[M+H-H2O]+	RLSSMJSEOOYNOY-UHFFFAOYSA-N	C7H8O	CC1=CC(=CC=C1)O	Meta cresols	113.6575424
3-Cresol|C01467	131.0468149	-1	[M+Na]+	RLSSMJSEOOYNOY-UHFFFAOYSA-N	C7H8O	CC1=CC(=CC=C1)O	Meta cresols	124.8332935
3-Cresol|C01467	126.0914149	-1	[M+NH4]+	RLSSMJSEOOYNOY-UHFFFAOYSA-N	C7H8O	CC1=CC(=CC=C1)O	Meta cresols	123.4646206
4-Cresol|C01468	109.0648149	-1	[M+H]+	IWDCLRJOBJJRNH-UHFFFAOYSA-N	C7H8O	CC1=CC=C(C=C1)O	Para cresols	119.1354007
4-Cresol|C01468	91.0542149	-1	[M+H-H2O]+	IWDCLRJOBJJRNH-UHFFFAOYSA-N	C7H8O	CC1=CC=C(C=C1)O	Para cresols	114.0785392
4-Cresol|C01468	131.0468149	-1	[M+Na]+	IWDCLRJOBJJRNH-UHFFFAOYSA-N	C7H8O	CC1=CC=C(C=C1)O	Para cresols	125.2262886
4-Cresol|C01468	126.0914149	-1	[M+NH4]+	IWDCLRJOBJJRNH-UHFFFAOYSA-N	C7H8O	CC1=CC=C(C=C1)O	Para cresols	123.8611011
Acacetin|C01470	285.0757736	-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	164.9447565
Acacetin|C01470	267.0651736	-1	[M+H-H2O]+	DANYIYRPLHHOCZ-UHFFFAOYSA-N	C16H12O5	COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O	4'-O-methylated flavonoids	161.0937193
Acacetin|C01470	307.0577736	-1	[M+Na]+	DANYIYRPLHHOCZ-UHFFFAOYSA-N	C16H12O5	COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O	4'-O-methylated flavonoids	169.5523551
Acacetin|C01470	302.1023736	-1	[M+NH4]+	DANYIYRPLHHOCZ-UHFFFAOYSA-N	C16H12O5	COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O	4'-O-methylated flavonoids	168.5226188
Alizarin|C01474	241.0495588	-1	[M+H]+	RGCKGOZRHPZPFP-UHFFFAOYSA-N	C14H8O4	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)O)O	Hydroxyanthraquinones	152.5670728
Alizarin|C01474	223.0389588	-1	[M+H-H2O]+	RGCKGOZRHPZPFP-UHFFFAOYSA-N	C14H8O4	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)O)O	Hydroxyanthraquinones	148.5415497
Alizarin|C01474	263.0315588	-1	[M+Na]+	RGCKGOZRHPZPFP-UHFFFAOYSA-N	C14H8O4	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)O)O	Hydroxyanthraquinones	157.3893247
Alizarin|C01474	258.0761588	-1	[M+NH4]+	RGCKGOZRHPZPFP-UHFFFAOYSA-N	C14H8O4	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)O)O	Hydroxyanthraquinones	156.3110438
Apigenin|C01477	271.0601235	-1	[M+H]+	KZNIFHPLKGYRTM-UHFFFAOYSA-N	C15H10O5	C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O	Flavones	160.9033244
Apigenin|C01477	253.0495235	-1	[M+H-H2O]+	KZNIFHPLKGYRTM-UHFFFAOYSA-N	C15H10O5	C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O	Flavones	156.9461964
Apigenin|C01477	293.0421235	-1	[M+Na]+	KZNIFHPLKGYRTM-UHFFFAOYSA-N	C15H10O5	C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O	Flavones	165.6408432
Apigenin|C01477	288.0867235	-1	[M+NH4]+	KZNIFHPLKGYRTM-UHFFFAOYSA-N	C15H10O5	C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O	Flavones	164.5817805
Arsenic acid|C01478	142.9320301	-1	[M+H]+	DJHGAFSJWGLOIV-UHFFFAOYSA-N	AsH3O4	O[As](=O)(O)O	NA	121.2056409
Arsenic acid|C01478	124.9214301	-1	[M+H-H2O]+	DJHGAFSJWGLOIV-UHFFFAOYSA-N	AsH3O4	O[As](=O)(O)O	NA	117.1582682
Arsenic acid|C01478	164.9140301	-1	[M+Na]+	DJHGAFSJWGLOIV-UHFFFAOYSA-N	AsH3O4	O[As](=O)(O)O	NA	126.0694465
Arsenic acid|C01478	159.9586301	-1	[M+NH4]+	DJHGAFSJWGLOIV-UHFFFAOYSA-N	AsH3O4	O[As](=O)(O)O	NA	124.9803778
Atropine|C01479	290.1750938	-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	171.6813263
Atropine|C01479	272.1644938	-1	[M+H-H2O]+	RKUNBYITZUJHSG-PJPHBNEVSA-N	C17H23NO3	CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3	Tropane alkaloids	168.4100119
Atropine|C01479	312.1570938	-1	[M+Na]+	RKUNBYITZUJHSG-PJPHBNEVSA-N	C17H23NO3	CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3	Tropane alkaloids	175.5821279
Atropine|C01479	307.2016938	-1	[M+NH4]+	RKUNBYITZUJHSG-PJPHBNEVSA-N	C17H23NO3	CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3	Tropane alkaloids	174.7116405
Chalcone|C01484	209.0961151	-1	[M+H]+	DQFBYFPFKXHELB-VAWYXSNFSA-N	C15H12O	C1=CC=C(C=C1)/C=C/C(=O)C2=CC=CC=C2	Retrochalcones	146.5294807
Chalcone|C01484	191.0855151	-1	[M+H-H2O]+	DQFBYFPFKXHELB-VAWYXSNFSA-N	C15H12O	C1=CC=C(C=C1)/C=C/C(=O)C2=CC=CC=C2	Retrochalcones	142.0659316
Chalcone|C01484	231.0781151	-1	[M+Na]+	DQFBYFPFKXHELB-VAWYXSNFSA-N	C15H12O	C1=CC=C(C=C1)/C=C/C(=O)C2=CC=CC=C2	Retrochalcones	151.8886661
Chalcone|C01484	226.1227151	-1	[M+NH4]+	DQFBYFPFKXHELB-VAWYXSNFSA-N	C15H12O	C1=CC=C(C=C1)/C=C/C(=O)C2=CC=CC=C2	Retrochalcones	150.6891325
Chloric acid|C01485	84.96872158	-1	[M+H]+	XTEGARKTQYYJKE-UHFFFAOYSA-N	ClHO3	OCl(=O)=O	Non-metal chlorates	111.7745226
Chloric acid|C01485	66.95812158	-1	[M+H-H2O]+	XTEGARKTQYYJKE-UHFFFAOYSA-N	ClHO3	OCl(=O)=O	Non-metal chlorates	107.350775
Chloric acid|C01485	106.9507216	-1	[M+Na]+	XTEGARKTQYYJKE-UHFFFAOYSA-N	ClHO3	OCl(=O)=O	Non-metal chlorates	117.1033299
Chloric acid|C01485	101.9953216	-1	[M+NH4]+	XTEGARKTQYYJKE-UHFFFAOYSA-N	ClHO3	OCl(=O)=O	Non-metal chlorates	115.9089063
Chlorous acid|C01486	68.97380696	-1	[M+H]+	QBWCMBCROVPCKQ-UHFFFAOYSA-N	ClHO2	OCl=O	Non-metal chlorites	128.8035415
Chlorous acid|C01486	50.96320696	-1	[M+H-H2O]+	QBWCMBCROVPCKQ-UHFFFAOYSA-N	ClHO2	OCl=O	Non-metal chlorites	124.3499821
Chlorous acid|C01486	90.95580696	-1	[M+Na]+	QBWCMBCROVPCKQ-UHFFFAOYSA-N	ClHO2	OCl=O	Non-metal chlorites	134.1677832
Chlorous acid|C01486	86.00040696	-1	[M+NH4]+	QBWCMBCROVPCKQ-UHFFFAOYSA-N	ClHO2	OCl=O	Non-metal chlorites	132.9654649
D-Apiose|C01488	151.0601235	-1	[M+H]+	AVGPOAXYRRIZMM-BYPYZUCNSA-N	C5H10O5	C(C(CO)([C@H](C=O)O)O)O	Monosaccharides	133.3950208
D-Apiose|C01488	133.0495235	-1	[M+H-H2O]+	AVGPOAXYRRIZMM-BYPYZUCNSA-N	C5H10O5	C(C(CO)([C@H](C=O)O)O)O	Monosaccharides	129.4120939
D-Apiose|C01488	173.0421235	-1	[M+Na]+	AVGPOAXYRRIZMM-BYPYZUCNSA-N	C5H10O5	C(C(CO)([C@H](C=O)O)O)O	Monosaccharides	138.1734132
D-Apiose|C01488	168.0867235	-1	[M+NH4]+	AVGPOAXYRRIZMM-BYPYZUCNSA-N	C5H10O5	C(C(CO)([C@H](C=O)O)O)O	Monosaccharides	137.1042458
Ferulate|C01494	195.0652089	-1	[M+H]+	KSEBMYQBYZTDHS-HWKANZROSA-N	C10H10O4	COC1=C(C=CC(=C1)/C=C/C(=O)O)O	Hydroxycinnamic acids	141.9482285
Ferulate|C01494	177.0546089	-1	[M+H-H2O]+	KSEBMYQBYZTDHS-HWKANZROSA-N	C10H10O4	COC1=C(C=CC(=C1)/C=C/C(=O)O)O	Hydroxycinnamic acids	137.7471352
Ferulate|C01494	217.0472089	-1	[M+Na]+	KSEBMYQBYZTDHS-HWKANZROSA-N	C10H10O4	COC1=C(C=CC(=C1)/C=C/C(=O)O)O	Hydroxycinnamic acids	146.9875489
Ferulate|C01494	212.0918089	-1	[M+NH4]+	KSEBMYQBYZTDHS-HWKANZROSA-N	C10H10O4	COC1=C(C=CC(=C1)/C=C/C(=O)O)O	Hydroxycinnamic acids	145.860074
Flavonol|C01495	239.0702943	-1	[M+H]+	HVQAJTFOCKOKIN-UHFFFAOYSA-N	C15H10O3	C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)O	Flavonols	153.0693851
Flavonol|C01495	221.0596943	-1	[M+H-H2O]+	HVQAJTFOCKOKIN-UHFFFAOYSA-N	C15H10O3	C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)O	Flavonols	148.82201
Flavonol|C01495	261.0522943	-1	[M+Na]+	HVQAJTFOCKOKIN-UHFFFAOYSA-N	C15H10O3	C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)O	Flavonols	158.1629
Flavonol|C01495	256.0968943	-1	[M+NH4]+	HVQAJTFOCKOKIN-UHFFFAOYSA-N	C15H10O3	C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)O	Flavonols	157.0234255
Geranial|C01499	153.1274153	-1	[M+H]+	WTEVQBCEXWBHNA-JXMROGBWSA-N	C10H16O	CC(=CCC/C(=C/C=O)/C)C	Acyclic monoterpenoids	135.8151661
Geranial|C01499	135.1168153	-1	[M+H-H2O]+	WTEVQBCEXWBHNA-JXMROGBWSA-N	C10H16O	CC(=CCC/C(=C/C=O)/C)C	Acyclic monoterpenoids	131.7340035
Geranial|C01499	175.1094153	-1	[M+Na]+	WTEVQBCEXWBHNA-JXMROGBWSA-N	C10H16O	CC(=CCC/C(=C/C=O)/C)C	Acyclic monoterpenoids	140.7143028
Geranial|C01499	170.1540153	-1	[M+NH4]+	WTEVQBCEXWBHNA-JXMROGBWSA-N	C10H16O	CC(=CCC/C(=C/C=O)/C)C	Acyclic monoterpenoids	139.6178357
Geraniol|C01500	155.1430653	-1	[M+H]+	GLZPCOQZEFWAFX-JXMROGBWSA-N	C10H18O	CC(=CCC/C(=C/CO)/C)C	Acyclic monoterpenoids	136.730316
Geraniol|C01500	137.1324653	-1	[M+H-H2O]+	GLZPCOQZEFWAFX-JXMROGBWSA-N	C10H18O	CC(=CCC/C(=C/CO)/C)C	Acyclic monoterpenoids	132.6781729
Geraniol|C01500	177.1250653	-1	[M+Na]+	GLZPCOQZEFWAFX-JXMROGBWSA-N	C10H18O	CC(=CCC/C(=C/CO)/C)C	Acyclic monoterpenoids	141.5939237
Geraniol|C01500	172.1696653	-1	[M+NH4]+	GLZPCOQZEFWAFX-JXMROGBWSA-N	C10H18O	CC(=CCC/C(=C/CO)/C)C	Acyclic monoterpenoids	140.5054757
o-Methoxyphenol|C01502	125.0597296	-1	[M+H]+	LHGVFZTZFXWLCP-UHFFFAOYSA-N	C7H8O2	COC1=CC=CC=C1O	Methoxyphenols	125.4466754
o-Methoxyphenol|C01502	107.0491296	-1	[M+H-H2O]+	LHGVFZTZFXWLCP-UHFFFAOYSA-N	C7H8O2	COC1=CC=CC=C1O	Methoxyphenols	120.6149404
o-Methoxyphenol|C01502	147.0417296	-1	[M+Na]+	LHGVFZTZFXWLCP-UHFFFAOYSA-N	C7H8O2	COC1=CC=CC=C1O	Methoxyphenols	131.2608309
o-Methoxyphenol|C01502	142.0863296	-1	[M+NH4]+	LHGVFZTZFXWLCP-UHFFFAOYSA-N	C7H8O2	COC1=CC=CC=C1O	Methoxyphenols	129.9582102
Indanone|C01504	133.0648149	-1	[M+H]+	QNXSIUBBGPHDDE-UHFFFAOYSA-N	C9H8O	C1CC(=O)C2=CC=CC=C21	Indanones	127.3840893
Indanone|C01504	115.0542149	-1	[M+H-H2O]+	QNXSIUBBGPHDDE-UHFFFAOYSA-N	C9H8O	C1CC(=O)C2=CC=CC=C21	Indanones	122.5926856
Indanone|C01504	155.0468149	-1	[M+Na]+	QNXSIUBBGPHDDE-UHFFFAOYSA-N	C9H8O	C1CC(=O)C2=CC=CC=C21	Indanones	133.1484619
Indanone|C01504	150.0914149	-1	[M+NH4]+	QNXSIUBBGPHDDE-UHFFFAOYSA-N	C9H8O	C1CC(=O)C2=CC=CC=C21	Indanones	131.8571159
Kallidin|C01505	1188.663662	-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	320.9049878
Kallidin|C01505	1170.653062	-1	[M+H-H2O]+	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	321.8180859
Kallidin|C01505	1210.645662	-1	[M+Na]+	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	319.7646123
Kallidin|C01505	1205.690262	-1	[M+NH4]+	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	320.0241348
Loganate|C01512	377.1442472	-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	186.192885
Loganate|C01512	359.1336472	-1	[M+H-H2O]+	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	183.5517312
Loganate|C01512	399.1262472	-1	[M+Na]+	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	189.3226368
Loganate|C01512	394.1708472	-1	[M+NH4]+	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	188.6261341
Lupinate|C01513	307.1513386	-1	[M+H]+	LJJHXRRUVASJDX-YPNJUMGQSA-N	C13H18N6O3	C/C(=C\CNC1=NC=NC2=C1N=CN2C[C@H](C(=O)O)N)/CO	6-alkylaminopurines	170.65162
Lupinate|C01513	289.1407386	-1	[M+H-H2O]+	LJJHXRRUVASJDX-YPNJUMGQSA-N	C13H18N6O3	C/C(=C\CNC1=NC=NC2=C1N=CN2C[C@H](C(=O)O)N)/CO	6-alkylaminopurines	167.6705465
Lupinate|C01513	329.1333386	-1	[M+Na]+	LJJHXRRUVASJDX-YPNJUMGQSA-N	C13H18N6O3	C/C(=C\CNC1=NC=NC2=C1N=CN2C[C@H](C(=O)O)N)/CO	6-alkylaminopurines	174.1980723
Lupinate|C01513	324.1779386	-1	[M+NH4]+	LJJHXRRUVASJDX-YPNJUMGQSA-N	C13H18N6O3	C/C(=C\CNC1=NC=NC2=C1N=CN2C[C@H](C(=O)O)N)/CO	6-alkylaminopurines	173.4074695
Luteolin|C01514	287.0550381	-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	164.4819477
Luteolin|C01514	269.0444381	-1	[M+H-H2O]+	IQPNAANSBPBGFQ-UHFFFAOYSA-N	C15H10O6	C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O	Flavones	160.6545694
Luteolin|C01514	309.0370381	-1	[M+Na]+	IQPNAANSBPBGFQ-UHFFFAOYSA-N	C15H10O6	C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O	Flavones	169.0603991
Luteolin|C01514	304.0816381	-1	[M+NH4]+	IQPNAANSBPBGFQ-UHFFFAOYSA-N	C15H10O6	C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O	Flavones	168.037259
Morphine|C01516	286.1437936	-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	169.0760081
Morphine|C01516	268.1331936	-1	[M+H-H2O]+	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	165.6504229
Morphine|C01516	308.1257936	-1	[M+Na]+	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	173.1655704
Morphine|C01516	303.1703936	-1	[M+NH4]+	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	172.2524886
Naproxen|C01517	231.1015944	-1	[M+H]+	CMWTZPSULFXXJA-VIFPVBQESA-N	C14H14O3	C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O	Naphthalenes	151.8392029
Naproxen|C01517	213.0909944	-1	[M+H-H2O]+	CMWTZPSULFXXJA-VIFPVBQESA-N	C14H14O3	C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O	Naphthalenes	147.8344457
Naproxen|C01517	253.0835944	-1	[M+Na]+	CMWTZPSULFXXJA-VIFPVBQESA-N	C14H14O3	C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O	Naphthalenes	156.6370639
Naproxen|C01517	248.1281944	-1	[M+NH4]+	CMWTZPSULFXXJA-VIFPVBQESA-N	C14H14O3	C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O	Naphthalenes	155.56419
Nigerose|C01518	343.1235117	-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	178.1373842
Nigerose|C01518	325.1129117	-1	[M+H-H2O]+	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	175.1807532
Nigerose|C01518	365.1055117	-1	[M+Na]+	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	181.6517759
Nigerose|C01518	360.1501117	-1	[M+NH4]+	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	180.8686112
Pregnane|C01523	289.2890014	-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	177.8547734
Pregnane|C01523	271.2784014	-1	[M+H-H2O]+	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	174.79546
Pregnane|C01523	311.2710014	-1	[M+Na]+	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	181.5031409
Pregnane|C01523	306.3156014	-1	[M+NH4]+	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	180.6889489
Ricinine|C01526	165.0658776	-1	[M+H]+	PETSAYFQSGAEQY-UHFFFAOYSA-N	C8H8N2O2	CN1C=CC(=C(C1=O)C#N)OC	3-pyridinecarbonitriles	133.6726011
Ricinine|C01526	147.0552776	-1	[M+H-H2O]+	PETSAYFQSGAEQY-UHFFFAOYSA-N	C8H8N2O2	CN1C=CC(=C(C1=O)C#N)OC	3-pyridinecarbonitriles	129.2238885
Ricinine|C01526	187.0478776	-1	[M+Na]+	PETSAYFQSGAEQY-UHFFFAOYSA-N	C8H8N2O2	CN1C=CC(=C(C1=O)C#N)OC	3-pyridinecarbonitriles	139.016232
Ricinine|C01526	182.0924776	-1	[M+NH4]+	PETSAYFQSGAEQY-UHFFFAOYSA-N	C8H8N2O2	CN1C=CC(=C(C1=O)C#N)OC	3-pyridinecarbonitriles	137.8199632
Scopolin|C01527	355.1023823	-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	181.5971157
Scopolin|C01527	337.0917823	-1	[M+H-H2O]+	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	178.5736246
Scopolin|C01527	377.0843823	-1	[M+Na]+	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	185.1928655
Scopolin|C01527	372.1289823	-1	[M+NH4]+	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	184.391384
Hydrogen selenide|C01528	82.93947138	-1	[M+H]+	SPVXKVOXSXTJOY-UHFFFAOYSA-N	H2Se	[SeH2]	NA	138.7492635
Hydrogen selenide|C01528	64.92887138	-1	[M+H-H2O]+	SPVXKVOXSXTJOY-UHFFFAOYSA-N	H2Se	[SeH2]	NA	134.4964514
Hydrogen selenide|C01528	104.9214714	-1	[M+Na]+	SPVXKVOXSXTJOY-UHFFFAOYSA-N	H2Se	[SeH2]	NA	143.8775795
Hydrogen selenide|C01528	99.96607138	-1	[M+NH4]+	SPVXKVOXSXTJOY-UHFFFAOYSA-N	H2Se	[SeH2]	NA	142.7275682
Selenium|C01529	80.9238213	-1	[M+H]+	BUGBHKTXTAQXES-UHFFFAOYSA-N	Se	[Se]	NA	119.9146451
Selenium|C01529	62.9132213	-1	[M+H-H2O]+	BUGBHKTXTAQXES-UHFFFAOYSA-N	Se	[Se]	NA	116.2004202
Selenium|C01529	102.9058213	-1	[M+Na]+	BUGBHKTXTAQXES-UHFFFAOYSA-N	Se	[Se]	NA	124.3890021
Selenium|C01529	97.9504213	-1	[M+NH4]+	BUGBHKTXTAQXES-UHFFFAOYSA-N	Se	[Se]	NA	123.3860771
Octadecanoic acid|C01530	285.2788307	-1	[M+H]+	QIQXTHQIDYTFRH-UHFFFAOYSA-N	C18H36O2	CCCCCCCCCCCCCCCCCC(=O)O	Long-chain fatty acids	182.3171783
Octadecanoic acid|C01530	267.2682307	-1	[M+H-H2O]+	QIQXTHQIDYTFRH-UHFFFAOYSA-N	C18H36O2	CCCCCCCCCCCCCCCCCC(=O)O	Long-chain fatty acids	179.3782023
Octadecanoic acid|C01530	307.2608307	-1	[M+Na]+	QIQXTHQIDYTFRH-UHFFFAOYSA-N	C18H36O2	CCCCCCCCCCCCCCCCCC(=O)O	Long-chain fatty acids	185.8209485
Octadecanoic acid|C01530	302.3054307	-1	[M+NH4]+	QIQXTHQIDYTFRH-UHFFFAOYSA-N	C18H36O2	CCCCCCCCCCCCCCCCCC(=O)O	Long-chain fatty acids	185.0391328
Sulindac|C01531	357.0955438	-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	184.1014601
Sulindac|C01531	339.0849438	-1	[M+H-H2O]+	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	181.0337642
Sulindac|C01531	379.0775438	-1	[M+Na]+	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	187.7525581
Sulindac|C01531	374.1221438	-1	[M+NH4]+	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	186.9384659
Syringin|C01533	373.1493325	-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	188.5747258
Syringin|C01533	355.1387325	-1	[M+H-H2O]+	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	185.8350084
Syringin|C01533	395.1313325	-1	[M+Na]+	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	191.824856
Syringin|C01533	390.1759325	-1	[M+NH4]+	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	191.1012106
Urethane|C01537	90.05497852	-1	[M+H]+	JOYRKODLDBILNP-UHFFFAOYSA-N	C3H7NO2	CCOC(=O)N	Carboximidic acids and derivatives	124.2939255
Urethane|C01537	72.04437852	-1	[M+H-H2O]+	JOYRKODLDBILNP-UHFFFAOYSA-N	C3H7NO2	CCOC(=O)N	Carboximidic acids and derivatives	119.8862248
Urethane|C01537	112.0369785	-1	[M+Na]+	JOYRKODLDBILNP-UHFFFAOYSA-N	C3H7NO2	CCOC(=O)N	Carboximidic acids and derivatives	129.5967157
Urethane|C01537	107.0815785	-1	[M+NH4]+	JOYRKODLDBILNP-UHFFFAOYSA-N	C3H7NO2	CCOC(=O)N	Carboximidic acids and derivatives	128.408774
Viomycin|C01540	686.3328849	-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	242.8583295
Viomycin|C01540	668.3222849	-1	[M+H-H2O]+	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	242.2925939
Viomycin|C01540	708.3148849	-1	[M+Na]+	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	243.4748351
Viomycin|C01540	703.3594849	-1	[M+NH4]+	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	243.3429362
Warfarin|C01541	309.1121591	-1	[M+H]+	PJVWKTKQMONHTI-UHFFFAOYSA-N	C19H16O4	CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O	4-hydroxycoumarins	172.2914619
Warfarin|C01541	291.1015591	-1	[M+H-H2O]+	PJVWKTKQMONHTI-UHFFFAOYSA-N	C19H16O4	CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O	4-hydroxycoumarins	168.7247354
Warfarin|C01541	331.0941591	-1	[M+Na]+	PJVWKTKQMONHTI-UHFFFAOYSA-N	C19H16O4	CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O	4-hydroxycoumarins	176.5517794
Warfarin|C01541	326.1387591	-1	[M+NH4]+	PJVWKTKQMONHTI-UHFFFAOYSA-N	C19H16O4	CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O	4-hydroxycoumarins	175.6003498
o-Cresol|C01542	109.0648149	-1	[M+H]+	QWVGKYWNOKOFNN-UHFFFAOYSA-N	C7H8O	CC1=CC=CC=C1O	Ortho cresols	119.1346424
o-Cresol|C01542	91.0542149	-1	[M+H-H2O]+	QWVGKYWNOKOFNN-UHFFFAOYSA-N	C7H8O	CC1=CC=CC=C1O	Ortho cresols	114.0693027
o-Cresol|C01542	131.0468149	-1	[M+Na]+	QWVGKYWNOKOFNN-UHFFFAOYSA-N	C7H8O	CC1=CC=CC=C1O	Ortho cresols	125.2358955
o-Cresol|C01542	126.0914149	-1	[M+NH4]+	QWVGKYWNOKOFNN-UHFFFAOYSA-N	C7H8O	CC1=CC=CC=C1O	Ortho cresols	123.8683699
1-Octanal|C01545	129.1274153	-1	[M+H]+	NUJGJRNETVAIRJ-UHFFFAOYSA-N	C8H16O	CCCCCCCC=O	Medium-chain aldehydes	132.4448829
1-Octanal|C01545	111.1168153	-1	[M+H-H2O]+	NUJGJRNETVAIRJ-UHFFFAOYSA-N	C8H16O	CCCCCCCC=O	Medium-chain aldehydes	128.2862019
1-Octanal|C01545	151.1094153	-1	[M+Na]+	NUJGJRNETVAIRJ-UHFFFAOYSA-N	C8H16O	CCCCCCCC=O	Medium-chain aldehydes	137.4398524
1-Octanal|C01545	146.1540153	-1	[M+NH4]+	NUJGJRNETVAIRJ-UHFFFAOYSA-N	C8H16O	CCCCCCCC=O	Medium-chain aldehydes	136.321668
2-Furoate|C01546	113.023344	-1	[M+H]+	SMNDYUVBFMFKNZ-UHFFFAOYSA-N	C5H4O3	C1=COC(=C1)C(=O)O	Furoic acids	122.9255942
2-Furoate|C01546	95.012744	-1	[M+H-H2O]+	SMNDYUVBFMFKNZ-UHFFFAOYSA-N	C5H4O3	C1=COC(=C1)C(=O)O	Furoic acids	117.9760111
2-Furoate|C01546	135.005344	-1	[M+Na]+	SMNDYUVBFMFKNZ-UHFFFAOYSA-N	C5H4O3	C1=COC(=C1)C(=O)O	Furoic acids	128.8848954
2-Furoate|C01546	130.049944	-1	[M+NH4]+	SMNDYUVBFMFKNZ-UHFFFAOYSA-N	C5H4O3	C1=COC(=C1)C(=O)O	Furoic acids	127.5494319
Agaritine|C01550	268.1292062	-1	[M+H]+	SRSPQXBFDCGXIZ-JTQLQIEISA-N	C12H17N3O4	C1=CC(=CC=C1CO)NNC(=O)CC[C@@H](C(=O)O)N	Glutamine and derivatives	160.1162868
Agaritine|C01550	250.1186062	-1	[M+H-H2O]+	SRSPQXBFDCGXIZ-JTQLQIEISA-N	C12H17N3O4	C1=CC(=CC=C1CO)NNC(=O)CC[C@@H](C(=O)O)N	Glutamine and derivatives	156.8975644
Agaritine|C01550	290.1112062	-1	[M+Na]+	SRSPQXBFDCGXIZ-JTQLQIEISA-N	C12H17N3O4	C1=CC(=CC=C1CO)NNC(=O)CC[C@@H](C(=O)O)N	Glutamine and derivatives	163.954056
Agaritine|C01550	285.1558062	-1	[M+NH4]+	SRSPQXBFDCGXIZ-JTQLQIEISA-N	C12H17N3O4	C1=CC(=CC=C1CO)NNC(=O)CC[C@@H](C(=O)O)N	Glutamine and derivatives	163.097668
Allantoin|C01551	159.0512901	-1	[M+H]+	POJWUDADGALRAB-UHFFFAOYSA-N	C4H6N4O3	C1(C(=O)NC(=O)N1)NC(=O)N	Imidazoles	134.3024356
Allantoin|C01551	141.0406901	-1	[M+H-H2O]+	POJWUDADGALRAB-UHFFFAOYSA-N	C4H6N4O3	C1(C(=O)NC(=O)N1)NC(=O)N	Imidazoles	129.9970106
Allantoin|C01551	181.0332901	-1	[M+Na]+	POJWUDADGALRAB-UHFFFAOYSA-N	C4H6N4O3	C1(C(=O)NC(=O)N1)NC(=O)N	Imidazoles	139.4715767
Allantoin|C01551	176.0778901	-1	[M+NH4]+	POJWUDADGALRAB-UHFFFAOYSA-N	C4H6N4O3	C1(C(=O)NC(=O)N1)NC(=O)N	Imidazoles	138.3146033
Amastatin|C01552	475.2762645	-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	210.9066329
Amastatin|C01552	457.2656645	-1	[M+H-H2O]+	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	209.5054145
Amastatin|C01552	497.2582645	-1	[M+Na]+	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	212.5311009
Amastatin|C01552	492.3028645	-1	[M+NH4]+	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	212.17313
Amsacrine|C01553	394.1220126	-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	193.9227348
Amsacrine|C01553	376.1114126	-1	[M+H-H2O]+	XCPGHVQEEXUHNC-UHFFFAOYSA-N	C21H19N3O3S	COC1=C(C=CC(=C1)NS(=O)(=O)C)NC2=C3C=CC=CC3=NC4=CC=CC=C42	Acridines	191.0544926
Amsacrine|C01553	416.1040126	-1	[M+Na]+	XCPGHVQEEXUHNC-UHFFFAOYSA-N	C21H19N3O3S	COC1=C(C=CC(=C1)NS(=O)(=O)C)NC2=C3C=CC=CC3=NC4=CC=CC=C42	Acridines	197.3296045
Amsacrine|C01553	411.1486126	-1	[M+NH4]+	XCPGHVQEEXUHNC-UHFFFAOYSA-N	C21H19N3O3S	COC1=C(C=CC(=C1)NS(=O)(=O)C)NC2=C3C=CC=CC3=NC4=CC=CC=C42	Acridines	196.5706382
5alpha-Androstane|C01554	261.2577013	-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	169.4524516
5alpha-Androstane|C01554	243.2471013	-1	[M+H-H2O]+	QZLYKIGBANMMBK-UGCZWRCOSA-N	C19H32	C[C@@]12CCC[C@H]1[C@@H]3CC[C@H]4CCCC[C@@]4([C@H]3CC2)C	Androstane steroids	166.1417618
5alpha-Androstane|C01554	283.2397013	-1	[M+Na]+	QZLYKIGBANMMBK-UGCZWRCOSA-N	C19H32	C[C@@]12CCC[C@H]1[C@@H]3CC[C@H]4CCCC[C@@]4([C@H]3CC2)C	Androstane steroids	173.4062772
5alpha-Androstane|C01554	278.2843013	-1	[M+NH4]+	QZLYKIGBANMMBK-UGCZWRCOSA-N	C19H32	C[C@@]12CCC[C@H]1[C@@H]3CC[C@H]4CCCC[C@@]4([C@H]3CC2)C	Androstane steroids	172.5233624
Apramycin|C01555	540.2875575	-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	226.1018171
Apramycin|C01555	522.2769575	-1	[M+H-H2O]+	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	224.8023088
Apramycin|C01555	562.2695575	-1	[M+Na]+	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	227.6015634
Apramycin|C01555	557.3141575	-1	[M+NH4]+	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	227.2717587
Bergapten|C01557	217.0495588	-1	[M+H]+	BGEBZHIAGXMEMV-UHFFFAOYSA-N	C12H8O4	COC1=C2C=CC(=O)OC2=CC3=C1C=CO3	5-methoxypsoralens	144.7478082
Bergapten|C01557	199.0389588	-1	[M+H-H2O]+	BGEBZHIAGXMEMV-UHFFFAOYSA-N	C12H8O4	COC1=C2C=CC(=O)OC2=CC3=C1C=CO3	5-methoxypsoralens	140.3904802
Bergapten|C01557	239.0315588	-1	[M+Na]+	BGEBZHIAGXMEMV-UHFFFAOYSA-N	C12H8O4	COC1=C2C=CC(=O)OC2=CC3=C1C=CO3	5-methoxypsoralens	149.9765113
Bergapten|C01557	234.0761588	-1	[M+NH4]+	BGEBZHIAGXMEMV-UHFFFAOYSA-N	C12H8O4	COC1=C2C=CC(=O)OC2=CC3=C1C=CO3	5-methoxypsoralens	148.8064703
Calcidiol|C01561	401.341431	-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	205.8744489
Calcidiol|C01561	383.330831	-1	[M+H-H2O]+	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	203.6519419
Calcidiol|C01561	423.323431	-1	[M+Na]+	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	208.5070292
Calcidiol|C01561	418.368031	-1	[M+NH4]+	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	207.9212705
Calycosin|C01562	285.0757736	-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	165.070719
Calycosin|C01562	267.0651736	-1	[M+H-H2O]+	ZZAJQOPSWWVMBI-UHFFFAOYSA-N	C16H12O5	COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O	3'-hydroxy,4'-methoxyisoflavonoids	161.2925385
Calycosin|C01562	307.0577736	-1	[M+Na]+	ZZAJQOPSWWVMBI-UHFFFAOYSA-N	C16H12O5	COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O	3'-hydroxy,4'-methoxyisoflavonoids	169.5892956
Calycosin|C01562	302.1023736	-1	[M+NH4]+	ZZAJQOPSWWVMBI-UHFFFAOYSA-N	C16H12O5	COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O	3'-hydroxy,4'-methoxyisoflavonoids	168.5796358
Carbamate|C01563	62.02367836	-1	[M+H]+	KXDHJXZQYSOELW-UHFFFAOYSA-N	CH3NO2	C(=O)(N)O	Organic carbonic acids and derivatives	108.8683199
Carbamate|C01563	44.01307836	-1	[M+H-H2O]+	KXDHJXZQYSOELW-UHFFFAOYSA-N	CH3NO2	C(=O)(N)O	Organic carbonic acids and derivatives	104.3613467
Carbamate|C01563	84.00567836	-1	[M+Na]+	KXDHJXZQYSOELW-UHFFFAOYSA-N	CH3NO2	C(=O)(N)O	Organic carbonic acids and derivatives	114.3003869
Carbamate|C01563	79.05027836	-1	[M+NH4]+	KXDHJXZQYSOELW-UHFFFAOYSA-N	CH3NO2	C(=O)(N)O	Organic carbonic acids and derivatives	113.082527
Cetraxate|C01564	306.1700084	-1	[M+H]+	FHRSHSOEWXUORL-UHFFFAOYSA-N	C17H23NO4	C1CC(CCC1CN)C(=O)OC2=CC=C(C=C2)CCC(=O)O	Phenylpropanoic acids	172.6143845
Cetraxate|C01564	288.1594084	-1	[M+H-H2O]+	FHRSHSOEWXUORL-UHFFFAOYSA-N	C17H23NO4	C1CC(CCC1CN)C(=O)OC2=CC=C(C=C2)CCC(=O)O	Phenylpropanoic acids	169.6036306
Cetraxate|C01564	328.1520084	-1	[M+Na]+	FHRSHSOEWXUORL-UHFFFAOYSA-N	C17H23NO4	C1CC(CCC1CN)C(=O)OC2=CC=C(C=C2)CCC(=O)O	Phenylpropanoic acids	176.1971177
Cetraxate|C01564	323.1966084	-1	[M+NH4]+	FHRSHSOEWXUORL-UHFFFAOYSA-N	C17H23NO4	C1CC(CCC1CN)C(=O)OC2=CC=C(C=C2)CCC(=O)O	Phenylpropanoic acids	175.3983313
Cytomycin|C01567	406.183367	-1	[M+H]+	NXYZPLILSHUEBR-UHFFFAOYSA-N	C17H23N7O5	CN1CCC(N=C1N)CC(=O)NC2C=CC(OC2C(=O)O)N3C=CC(=NC3=O)N	Pyrimidones	194.3211885
Cytomycin|C01567	388.172767	-1	[M+H-H2O]+	NXYZPLILSHUEBR-UHFFFAOYSA-N	C17H23N7O5	CN1CCC(N=C1N)CC(=O)NC2C=CC(OC2C(=O)O)N3C=CC(=NC3=O)N	Pyrimidones	191.8727353
Cytomycin|C01567	428.165367	-1	[M+Na]+	NXYZPLILSHUEBR-UHFFFAOYSA-N	C17H23N7O5	CN1CCC(N=C1N)CC(=O)NC2C=CC(OC2C(=O)O)N3C=CC(=NC3=O)N	Pyrimidones	197.2160414
Cytomycin|C01567	423.209967	-1	[M+NH4]+	NXYZPLILSHUEBR-UHFFFAOYSA-N	C17H23N7O5	CN1CCC(N=C1N)CC(=O)NC2C=CC(OC2C(=O)O)N3C=CC(=NC3=O)N	Pyrimidones	196.5724579
D-Apiitol|C01569	153.0757736	-1	[M+H]+	SDXWEZQDLHNYFR-BYPYZUCNSA-N	C5H12O5	C([C@@H](C(CO)(CO)O)O)O	Sugar alcohols	133.8720027
D-Apiitol|C01569	135.0651736	-1	[M+H-H2O]+	SDXWEZQDLHNYFR-BYPYZUCNSA-N	C5H12O5	C([C@@H](C(CO)(CO)O)O)O	Sugar alcohols	129.9137022
D-Apiitol|C01569	175.0577736	-1	[M+Na]+	SDXWEZQDLHNYFR-BYPYZUCNSA-N	C5H12O5	C([C@@H](C(CO)(CO)O)O)O	Sugar alcohols	138.6202214
D-Apiitol|C01569	170.1023736	-1	[M+NH4]+	SDXWEZQDLHNYFR-BYPYZUCNSA-N	C5H12O5	C([C@@H](C(CO)(CO)O)O)O	Sugar alcohols	137.5578666
Decanoic acid|C01571	173.15363	-1	[M+H]+	GHVNFZFCNZKVNT-UHFFFAOYSA-N	C10H20O2	CCCCCCCCCC(=O)O	Medium-chain fatty acids	143.8061341
Decanoic acid|C01571	155.14303	-1	[M+H-H2O]+	GHVNFZFCNZKVNT-UHFFFAOYSA-N	C10H20O2	CCCCCCCCCC(=O)O	Medium-chain fatty acids	139.9583593
Decanoic acid|C01571	195.13563	-1	[M+Na]+	GHVNFZFCNZKVNT-UHFFFAOYSA-N	C10H20O2	CCCCCCCCCC(=O)O	Medium-chain fatty acids	148.4190034
Decanoic acid|C01571	190.18023	-1	[M+NH4]+	GHVNFZFCNZKVNT-UHFFFAOYSA-N	C10H20O2	CCCCCCCCCC(=O)O	Medium-chain fatty acids	147.3871994
Digallate|C01572	323.039782	-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	170.3138738
Digallate|C01572	305.029182	-1	[M+H-H2O]+	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	167.0763804
Digallate|C01572	345.021782	-1	[M+Na]+	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	174.1711618
Digallate|C01572	340.066382	-1	[M+NH4]+	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	173.3106953
Ephedrine|C01575	166.1226642	-1	[M+H]+	KWGRBVOPPLSCSI-WPRPVWTQSA-N	C10H15NO	C[C@@H]([C@@H](C1=CC=CC=C1)O)NC	Phenylpropanes	138.3196887
Ephedrine|C01575	148.1120642	-1	[M+H-H2O]+	KWGRBVOPPLSCSI-WPRPVWTQSA-N	C10H15NO	C[C@@H]([C@@H](C1=CC=CC=C1)O)NC	Phenylpropanes	133.9390641
Ephedrine|C01575	188.1046642	-1	[M+Na]+	KWGRBVOPPLSCSI-WPRPVWTQSA-N	C10H15NO	C[C@@H]([C@@H](C1=CC=CC=C1)O)NC	Phenylpropanes	143.5798286
Ephedrine|C01575	183.1492642	-1	[M+NH4]+	KWGRBVOPPLSCSI-WPRPVWTQSA-N	C10H15NO	C[C@@H]([C@@H](C1=CC=CC=C1)O)NC	Phenylpropanes	142.4024169
Etoposide|C01576	589.1915913	-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	230.6947192
Etoposide|C01576	571.1809913	-1	[M+H-H2O]+	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	229.3951553
Etoposide|C01576	611.1735913	-1	[M+Na]+	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	232.1944421
Etoposide|C01576	606.2181913	-1	[M+NH4]+	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	231.864648
Galactose|C01582	181.0706882	-1	[M+H]+	GZCGUPFRVQAUEE-KCDKBNATSA-N	C6H12O6	C([C@H]([C@@H]([C@@H]([C@H](C=O)O)O)O)O)O	Hexoses	141.034915
Galactose|C01582	163.0600882	-1	[M+H-H2O]+	GZCGUPFRVQAUEE-KCDKBNATSA-N	C6H12O6	C([C@H]([C@@H]([C@@H]([C@H](C=O)O)O)O)O)O	Hexoses	137.2323633
Galactose|C01582	203.0526882	-1	[M+Na]+	GZCGUPFRVQAUEE-KCDKBNATSA-N	C6H12O6	C([C@H]([C@@H]([C@@H]([C@H](C=O)O)O)O)O)O	Hexoses	145.5908691
Galactose|C01582	198.0972882	-1	[M+NH4]+	GZCGUPFRVQAUEE-KCDKBNATSA-N	C6H12O6	C([C@H]([C@@H]([C@@H]([C@H](C=O)O)O)O)O)O	Hexoses	144.5720598
Hexanoic acid|C01585	117.0910297	-1	[M+H]+	FUZZWVXGSFPDMH-UHFFFAOYSA-N	C6H12O2	CCCCCC(=O)O	Medium-chain fatty acids	128.7692891
Hexanoic acid|C01585	99.0804297	-1	[M+H-H2O]+	FUZZWVXGSFPDMH-UHFFFAOYSA-N	C6H12O2	CCCCCC(=O)O	Medium-chain fatty acids	124.4971806
Hexanoic acid|C01585	139.0730297	-1	[M+Na]+	FUZZWVXGSFPDMH-UHFFFAOYSA-N	C6H12O2	CCCCCC(=O)O	Medium-chain fatty acids	133.9036289
Hexanoic acid|C01585	134.1176297	-1	[M+NH4]+	FUZZWVXGSFPDMH-UHFFFAOYSA-N	C6H12O2	CCCCCC(=O)O	Medium-chain fatty acids	132.7539402
Hippurate|C01586	180.0655432	-1	[M+H]+	QIAFMBKCNZACKA-UHFFFAOYSA-N	C9H9NO3	C1=CC=C(C=C1)C(=O)NCC(=O)O	Hippuric acids	138.3862284
Hippurate|C01586	162.0549432	-1	[M+H-H2O]+	QIAFMBKCNZACKA-UHFFFAOYSA-N	C9H9NO3	C1=CC=C(C=C1)C(=O)NCC(=O)O	Hippuric acids	134.1967603
Hippurate|C01586	202.0475432	-1	[M+Na]+	QIAFMBKCNZACKA-UHFFFAOYSA-N	C9H9NO3	C1=CC=C(C=C1)C(=O)NCC(=O)O	Hippuric acids	143.4122195
Hippurate|C01586	197.0921432	-1	[M+NH4]+	QIAFMBKCNZACKA-UHFFFAOYSA-N	C9H9NO3	C1=CC=C(C=C1)C(=O)NCC(=O)O	Hippuric acids	142.2876682
Ibuprofen|C01588	207.13798	-1	[M+H]+	HEFNNWSXXWATRW-UHFFFAOYSA-N	C13H18O2	CC(C)CC1=CC=C(C=C1)C(C)C(=O)O	Phenylpropanoic acids	146.5870332
Ibuprofen|C01588	189.12738	-1	[M+H-H2O]+	HEFNNWSXXWATRW-UHFFFAOYSA-N	C13H18O2	CC(C)CC1=CC=C(C=C1)C(C)C(=O)O	Phenylpropanoic acids	142.5490197
Ibuprofen|C01588	229.11998	-1	[M+Na]+	HEFNNWSXXWATRW-UHFFFAOYSA-N	C13H18O2	CC(C)CC1=CC=C(C=C1)C(C)C(=O)O	Phenylpropanoic acids	151.4278647
Ibuprofen|C01588	224.16458	-1	[M+NH4]+	HEFNNWSXXWATRW-UHFFFAOYSA-N	C13H18O2	CC(C)CC1=CC=C(C=C1)C(C)C(=O)O	Phenylpropanoic acids	150.3450777
Imidazole|C01589	69.04474816	-1	[M+H]+	RAXXELZNTBOGNW-UHFFFAOYSA-N	C3H4N2	C1=CN=CN1	Imidazoles	115.1329752
Imidazole|C01589	51.03414816	-1	[M+H-H2O]+	RAXXELZNTBOGNW-UHFFFAOYSA-N	C3H4N2	C1=CN=CN1	Imidazoles	109.7443809
Imidazole|C01589	91.02674816	-1	[M+Na]+	RAXXELZNTBOGNW-UHFFFAOYSA-N	C3H4N2	C1=CN=CN1	Imidazoles	121.6345349
Imidazole|C01589	86.07134816	-1	[M+NH4]+	RAXXELZNTBOGNW-UHFFFAOYSA-N	C3H4N2	C1=CN=CN1	Imidazoles	120.1762234
Kievitone|C01590	357.1332885	-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	185.9531062
Kievitone|C01590	339.1226885	-1	[M+H-H2O]+	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	182.8221299
Kievitone|C01590	379.1152885	-1	[M+Na]+	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	189.6814647
Kievitone|C01590	374.1598885	-1	[M+NH4]+	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	188.8499543
Leupeptin|C01591	427.302754	-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	208.6100722
Leupeptin|C01591	409.292154	-1	[M+H-H2O]+	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	206.8787416
Leupeptin|C01591	449.284754	-1	[M+Na]+	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	210.6368502
Leupeptin|C01591	444.329354	-1	[M+NH4]+	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	210.1882529
Licodione|C01592	273.0757736	-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	162.8014097
Licodione|C01592	255.0651736	-1	[M+H-H2O]+	QIEKMEBGIJSGGB-UHFFFAOYSA-N	C15H12O5	C1=CC(=CC=C1C(=O)CC(=O)C2=C(C=C(C=C2)O)O)O	Retro-dihydrochalcones	158.9537493
Licodione|C01592	295.0577736	-1	[M+Na]+	QIEKMEBGIJSGGB-UHFFFAOYSA-N	C15H12O5	C1=CC(=CC=C1C(=O)CC(=O)C2=C(C=C(C=C2)O)O)O	Retro-dihydrochalcones	167.4051727
Licodione|C01592	290.1023736	-1	[M+NH4]+	QIEKMEBGIJSGGB-UHFFFAOYSA-N	C15H12O5	C1=CC(=CC=C1C(=O)CC(=O)C2=C(C=C(C=C2)O)O)O	Retro-dihydrochalcones	166.3762746
Limonoate|C01593	507.2224976	-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	213.6611959
Limonoate|C01593	489.2118976	-1	[M+H-H2O]+	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	211.9304503
Limonoate|C01593	529.2044976	-1	[M+Na]+	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	215.68828
Limonoate|C01593	524.2490976	-1	[M+NH4]+	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	215.2395103
Linamarin|C01594	248.1128874	-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	156.4048708
Linamarin|C01594	230.1022874	-1	[M+H-H2O]+	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	152.8564045
Linamarin|C01594	270.0948874	-1	[M+Na]+	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	160.6451671
Linamarin|C01594	265.1394874	-1	[M+NH4]+	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	159.6980383
Linoleate|C01595	281.2475305	-1	[M+H]+	OYHQOLUKZRVURQ-HZJYTTRNSA-N	C18H32O2	CCCCC/C=C\C/C=C\CCCCCCCC(=O)O	Lineolic acids and derivatives	177.3801402
Linoleate|C01595	263.2369305	-1	[M+H-H2O]+	OYHQOLUKZRVURQ-HZJYTTRNSA-N	C18H32O2	CCCCC/C=C\C/C=C\CCCCCCCC(=O)O	Lineolic acids and derivatives	174.3215415
Linoleate|C01595	303.2295305	-1	[M+Na]+	OYHQOLUKZRVURQ-HZJYTTRNSA-N	C18H32O2	CCCCC/C=C\C/C=C\CCCCCCCC(=O)O	Lineolic acids and derivatives	181.0292301
Linoleate|C01595	298.2741305	-1	[M+NH4]+	OYHQOLUKZRVURQ-HZJYTTRNSA-N	C18H32O2	CCCCC/C=C\C/C=C\CCCCCCCC(=O)O	Lineolic acids and derivatives	180.214723
Maleamate|C01596	116.0342431	-1	[M+H]+	FSQQTNAZHBEJLS-UPHRSURJSA-N	C4H5NO3	C(=C\C(=O)O)\C(=O)N	Straight chain fatty acids	126.91891
Maleamate|C01596	98.0236431	-1	[M+H-H2O]+	FSQQTNAZHBEJLS-UPHRSURJSA-N	C4H5NO3	C(=C\C(=O)O)\C(=O)N	Straight chain fatty acids	122.6294811
Maleamate|C01596	138.0162431	-1	[M+Na]+	FSQQTNAZHBEJLS-UPHRSURJSA-N	C4H5NO3	C(=C\C(=O)O)\C(=O)N	Straight chain fatty acids	132.074578
Maleamate|C01596	133.0608431	-1	[M+NH4]+	FSQQTNAZHBEJLS-UPHRSURJSA-N	C4H5NO3	C(=C\C(=O)O)\C(=O)N	Straight chain fatty acids	130.9200639
Melatonin|C01598	233.1284779	-1	[M+H]+	DRLFMBDRBRZALE-UHFFFAOYSA-N	C13H16N2O2	CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC	3-alkylindoles	153.2552054
Melatonin|C01598	215.1178779	-1	[M+H-H2O]+	DRLFMBDRBRZALE-UHFFFAOYSA-N	C13H16N2O2	CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC	3-alkylindoles	149.4085842
Melatonin|C01598	255.1104779	-1	[M+Na]+	DRLFMBDRBRZALE-UHFFFAOYSA-N	C13H16N2O2	CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC	3-alkylindoles	157.8599919
Melatonin|C01598	250.1550779	-1	[M+NH4]+	DRLFMBDRBRZALE-UHFFFAOYSA-N	C13H16N2O2	CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC	3-alkylindoles	156.8306462
Nonanoic acid|C01601	159.13798	-1	[M+H]+	FBUKVWPVBMHYJY-UHFFFAOYSA-N	C9H18O2	CCCCCCCCC(=O)O	Medium-chain fatty acids	139.6680282
Nonanoic acid|C01601	141.12738	-1	[M+H-H2O]+	FBUKVWPVBMHYJY-UHFFFAOYSA-N	C9H18O2	CCCCCCCCC(=O)O	Medium-chain fatty acids	135.7109782
Nonanoic acid|C01601	181.11998	-1	[M+Na]+	FBUKVWPVBMHYJY-UHFFFAOYSA-N	C9H18O2	CCCCCCCCC(=O)O	Medium-chain fatty acids	144.4149019
Nonanoic acid|C01601	176.16458	-1	[M+NH4]+	FBUKVWPVBMHYJY-UHFFFAOYSA-N	C9H18O2	CCCCCCCCC(=O)O	Medium-chain fatty acids	143.3528318
Phlorizin|C01604	437.1442472	-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	202.593536
Phlorizin|C01604	419.1336472	-1	[M+H-H2O]+	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	200.1901696
Phlorizin|C01604	459.1262472	-1	[M+Na]+	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	205.4332565
Phlorizin|C01604	454.1708472	-1	[M+NH4]+	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	204.8021083
Phthalate|C01606	167.0339087	-1	[M+H]+	XNGIFLGASWRNHJ-UHFFFAOYSA-N	C8H6O4	C1=CC=C(C(=C1)C(=O)O)C(=O)O	Benzoic acids	134.8931362
Phthalate|C01606	149.0233087	-1	[M+H-H2O]+	XNGIFLGASWRNHJ-UHFFFAOYSA-N	C8H6O4	C1=CC=C(C(=C1)C(=O)O)C(=O)O	Benzoic acids	130.4921739
Phthalate|C01606	189.0159087	-1	[M+Na]+	XNGIFLGASWRNHJ-UHFFFAOYSA-N	C8H6O4	C1=CC=C(C(=C1)C(=O)O)C(=O)O	Benzoic acids	140.178099
Phthalate|C01606	184.0605087	-1	[M+NH4]+	XNGIFLGASWRNHJ-UHFFFAOYSA-N	C8H6O4	C1=CC=C(C(=C1)C(=O)O)C(=O)O	Benzoic acids	138.9950921
Phytanate|C01607	313.3101308	-1	[M+H]+	RLCKHJSFHOZMDR-UHFFFAOYSA-N	C20H40O2	CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)O	Acyclic diterpenoids	191.7935145
Phytanate|C01607	295.2995308	-1	[M+H-H2O]+	RLCKHJSFHOZMDR-UHFFFAOYSA-N	C20H40O2	CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)O	Acyclic diterpenoids	189.1200804
Phytanate|C01607	335.2921308	-1	[M+Na]+	RLCKHJSFHOZMDR-UHFFFAOYSA-N	C20H40O2	CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)O	Acyclic diterpenoids	194.9757226
Phytanate|C01607	330.3367308	-1	[M+NH4]+	RLCKHJSFHOZMDR-UHFFFAOYSA-N	C20H40O2	CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)O	Acyclic diterpenoids	194.2661461
Piroxicam|C01608	332.069977	-1	[M+H]+	QYSPLQLAKJAUJT-UHFFFAOYSA-N	C15H13N3O4S	CN1C(=C(C2=CC=CC=C2S1(=O)=O)O)C(=O)NC3=CC=CC=N3	Benzothiazines	176.0868533
Piroxicam|C01608	314.059377	-1	[M+H-H2O]+	QYSPLQLAKJAUJT-UHFFFAOYSA-N	C15H13N3O4S	CN1C(=C(C2=CC=CC=C2S1(=O)=O)O)C(=O)NC3=CC=CC=N3	Benzothiazines	172.7673014
Piroxicam|C01608	354.051977	-1	[M+Na]+	QYSPLQLAKJAUJT-UHFFFAOYSA-N	C15H13N3O4S	CN1C(=C(C2=CC=CC=C2S1(=O)=O)O)C(=O)NC3=CC=CC=N3	Benzothiazines	180.0440941
Piroxicam|C01608	349.096577	-1	[M+NH4]+	QYSPLQLAKJAUJT-UHFFFAOYSA-N	C15H13N3O4S	CN1C(=C(C2=CC=CC=C2S1(=O)=O)O)C(=O)NC3=CC=CC=N3	Benzothiazines	179.1611151
Puromycin|C01610	472.2303173	-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	213.1564626
Puromycin|C01610	454.2197173	-1	[M+H-H2O]+	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	211.2393918
Puromycin|C01610	494.2123173	-1	[M+Na]+	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	215.4052435
Puromycin|C01610	489.2569173	-1	[M+NH4]+	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	214.9070509
Stachyose|C01613	667.2291587	-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	238.2187547
Stachyose|C01613	649.2185587	-1	[M+H-H2O]+	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	237.679403
Stachyose|C01613	689.2111587	-1	[M+Na]+	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	238.7969928
Stachyose|C01613	684.2557587	-1	[M+NH4]+	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	238.6743011
Tauropine|C01616	198.0430935	-1	[M+H]+	VHYQDLYSULDZSO-SCSAIBSYSA-N	C5H11NO5S	C[C@H](C(=O)O)NCCS(=O)(=O)O	Alanine and derivatives	143.0282597
Tauropine|C01616	180.0324935	-1	[M+H-H2O]+	VHYQDLYSULDZSO-SCSAIBSYSA-N	C5H11NO5S	C[C@H](C(=O)O)NCCS(=O)(=O)O	Alanine and derivatives	139.3982164
Tauropine|C01616	220.0250935	-1	[M+Na]+	VHYQDLYSULDZSO-SCSAIBSYSA-N	C5H11NO5S	C[C@H](C(=O)O)NCCS(=O)(=O)O	Alanine and derivatives	147.3730374
Tauropine|C01616	215.0696935	-1	[M+NH4]+	VHYQDLYSULDZSO-SCSAIBSYSA-N	C5H11NO5S	C[C@H](C(=O)O)NCCS(=O)(=O)O	Alanine and derivatives	146.4018893
Taxifolin|C01617	305.0656028	-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	170.4689711
Taxifolin|C01617	287.0550028	-1	[M+H-H2O]+	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	166.8655366
Taxifolin|C01617	327.0476028	-1	[M+Na]+	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	174.7734663
Taxifolin|C01617	322.0922028	-1	[M+NH4]+	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	173.812139
Testolate|C01618	321.2060596	-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	179.6188477
Testolate|C01618	303.1954596	-1	[M+H-H2O]+	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	176.6857027
Testolate|C01618	343.1880596	-1	[M+Na]+	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	183.1089242
Testolate|C01618	338.2326596	-1	[M+NH4]+	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	182.330824
Thiorphan|C01619	254.0845645	-1	[M+H]+	LJJKNPQAGWVLDQ-UHFFFAOYSA-N	C12H15NO3S	C1=CC=C(C=C1)CC(CS)C(=O)NCC(=O)O	N-acyl-alpha amino acids	155.0269777
Thiorphan|C01619	236.0739645	-1	[M+H-H2O]+	LJJKNPQAGWVLDQ-UHFFFAOYSA-N	C12H15NO3S	C1=CC=C(C=C1)CC(CS)C(=O)NCC(=O)O	N-acyl-alpha amino acids	151.501413
Thiorphan|C01619	276.0665645	-1	[M+Na]+	LJJKNPQAGWVLDQ-UHFFFAOYSA-N	C12H15NO3S	C1=CC=C(C=C1)CC(CS)C(=O)NCC(=O)O	N-acyl-alpha amino acids	159.2394507
Thiorphan|C01619	271.1111645	-1	[M+NH4]+	LJJKNPQAGWVLDQ-UHFFFAOYSA-N	C12H15NO3S	C1=CC=C(C=C1)CC(CS)C(=O)NCC(=O)O	N-acyl-alpha amino acids	158.2985809
Threonate|C01620	137.0444734	-1	[M+H]+	JPIJQSOTBSSVTP-STHAYSLISA-N	C4H8O5	C([C@@H]([C@H](C(=O)O)O)O)O	Sugar acids and derivatives	132.748178
Threonate|C01620	119.0338734	-1	[M+H-H2O]+	JPIJQSOTBSSVTP-STHAYSLISA-N	C4H8O5	C([C@@H]([C@H](C(=O)O)O)O)O	Sugar acids and derivatives	128.6514685
Threonate|C01620	159.0264734	-1	[M+Na]+	JPIJQSOTBSSVTP-STHAYSLISA-N	C4H8O5	C([C@@H]([C@H](C(=O)O)O)O)O	Sugar acids and derivatives	137.6664043
Threonate|C01620	154.0710734	-1	[M+NH4]+	JPIJQSOTBSSVTP-STHAYSLISA-N	C4H8O5	C([C@@H]([C@H](C(=O)O)O)O)O	Sugar acids and derivatives	136.5656251
Tolrestat|C01621	358.0719491	-1	[M+H]+	LUBHDINQXIHVLS-UHFFFAOYSA-N	C16H14F3NO3S	CN(CC(=O)O)C(=S)C1=CC=CC2=C1C=CC(=C2C(F)(F)F)OC	Naphthalenes	177.2670212
Tolrestat|C01621	340.0613491	-1	[M+H-H2O]+	LUBHDINQXIHVLS-UHFFFAOYSA-N	C16H14F3NO3S	CN(CC(=O)O)C(=S)C1=CC=CC2=C1C=CC(=C2C(F)(F)F)OC	Naphthalenes	174.3614457
Tolrestat|C01621	380.0539491	-1	[M+Na]+	LUBHDINQXIHVLS-UHFFFAOYSA-N	C16H14F3NO3S	CN(CC(=O)O)C(=S)C1=CC=CC2=C1C=CC(=C2C(F)(F)F)OC	Naphthalenes	180.7198627
Tolrestat|C01621	375.0985491	-1	[M+NH4]+	LUBHDINQXIHVLS-UHFFFAOYSA-N	C16H14F3NO3S	CN(CC(=O)O)C(=S)C1=CC=CC2=C1C=CC(=C2C(F)(F)F)OC	Naphthalenes	179.9504976
UDP-apiose|C01623	537.0517561	-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	206.989695
UDP-apiose|C01623	519.0411561	-1	[M+H-H2O]+	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	205.3301944
UDP-apiose|C01623	559.0337561	-1	[M+Na]+	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	208.922388
UDP-apiose|C01623	554.0783561	-1	[M+NH4]+	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	208.4956068
Vermelone|C01624	179.0702943	-1	[M+H]+	AQTKGZASUQVMEJ-UHFFFAOYSA-N	C10H10O3	C1C(CC(=O)C2=C1C=CC=C2O)O	Tetralins	139.6461204
Vermelone|C01624	161.0596943	-1	[M+H-H2O]+	AQTKGZASUQVMEJ-UHFFFAOYSA-N	C10H10O3	C1C(CC(=O)C2=C1C=CC=C2O)O	Tetralins	135.2737779
Vermelone|C01624	201.0522943	-1	[M+Na]+	AQTKGZASUQVMEJ-UHFFFAOYSA-N	C10H10O3	C1C(CC(=O)C2=C1C=CC=C2O)O	Tetralins	144.8950376
Vermelone|C01624	196.0968943	-1	[M+NH4]+	AQTKGZASUQVMEJ-UHFFFAOYSA-N	C10H10O3	C1C(CC(=O)C2=C1C=CC=C2O)O	Tetralins	143.7202619
Vicianose|C01625	313.112947	-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	172.698342
Vicianose|C01625	295.102347	-1	[M+H-H2O]+	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	169.4522751
Vicianose|C01625	335.094947	-1	[M+Na]+	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	176.566159
Vicianose|C01625	330.139547	-1	[M+NH4]+	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	175.7033135
Vindoline|C01626	457.233337	-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	207.2906967
Vindoline|C01626	439.222737	-1	[M+H-H2O]+	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	205.1756993
Vindoline|C01626	479.215337	-1	[M+Na]+	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	209.7854743
Vindoline|C01626	474.259937	-1	[M+NH4]+	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	209.2314066
Xylobiose|C01630	283.1023823	-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	165.6175447
Xylobiose|C01630	265.0917823	-1	[M+H-H2O]+	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	162.1504474
Xylobiose|C01630	305.0843823	-1	[M+Na]+	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	169.7559681
Xylobiose|C01630	300.1289823	-1	[M+NH4]+	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	168.8320462
N-Carbobenzoxyglycylproline|C01632	307.1288718	-1	[M+H]+	ZTUKZKYDJMGJDC-LBPRGKRZSA-N	C15H18N2O5	C1C[C@H](N(C1)C(=O)CNC(=O)OCC2=CC=CC=C2)C(=O)O	Dipeptides	170.1385703
N-Carbobenzoxyglycylproline|C01632	289.1182718	-1	[M+H-H2O]+	ZTUKZKYDJMGJDC-LBPRGKRZSA-N	C15H18N2O5	C1C[C@H](N(C1)C(=O)CNC(=O)OCC2=CC=CC=C2)C(=O)O	Dipeptides	166.8923947
N-Carbobenzoxyglycylproline|C01632	329.1108718	-1	[M+Na]+	ZTUKZKYDJMGJDC-LBPRGKRZSA-N	C15H18N2O5	C1C[C@H](N(C1)C(=O)CNC(=O)OCC2=CC=CC=C2)C(=O)O	Dipeptides	174.0076209
N-Carbobenzoxyglycylproline|C01632	324.1554718	-1	[M+NH4]+	ZTUKZKYDJMGJDC-LBPRGKRZSA-N	C15H18N2O5	C1C[C@H](N(C1)C(=O)CNC(=O)OCC2=CC=CC=C2)C(=O)O	Dipeptides	173.1443921
1-Decanol|C01633	159.1743655	-1	[M+H]+	MWKFXSUHUHTGQN-UHFFFAOYSA-N	C10H22O	CCCCCCCCCCO	Fatty alcohols	140.6389166
1-Decanol|C01633	141.1637655	-1	[M+H-H2O]+	MWKFXSUHUHTGQN-UHFFFAOYSA-N	C10H22O	CCCCCCCCCCO	Fatty alcohols	136.7175328
1-Decanol|C01633	181.1563655	-1	[M+Na]+	MWKFXSUHUHTGQN-UHFFFAOYSA-N	C10H22O	CCCCCCCCCCO	Fatty alcohols	145.3425944
1-Decanol|C01633	176.2009655	-1	[M+NH4]+	MWKFXSUHUHTGQN-UHFFFAOYSA-N	C10H22O	CCCCCCCCCCO	Fatty alcohols	144.2902289
2-AminoAMP|C01655	347.086369	-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	176.6588907
2-AminoAMP|C01655	329.075769	-1	[M+H-H2O]+	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	173.6947732
2-AminoAMP|C01655	369.068369	-1	[M+Na]+	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	180.1821229
2-AminoAMP|C01655	364.112969	-1	[M+NH4]+	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	179.3969936
Ac-Tyr-OEt|C01657	252.1230582	-1	[M+H]+	SKAWDTAMLOJQNK-LBPRGKRZSA-N	C13H17NO4	CCOC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)C	Tyrosine and derivatives	158.429197
Ac-Tyr-OEt|C01657	234.1124582	-1	[M+H-H2O]+	SKAWDTAMLOJQNK-LBPRGKRZSA-N	C13H17NO4	CCOC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)C	Tyrosine and derivatives	154.8433277
Ac-Tyr-OEt|C01657	274.1050582	-1	[M+Na]+	SKAWDTAMLOJQNK-LBPRGKRZSA-N	C13H17NO4	CCOC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)C	Tyrosine and derivatives	162.7154692
Ac-Tyr-OEt|C01657	269.1496582	-1	[M+NH4]+	SKAWDTAMLOJQNK-LBPRGKRZSA-N	C13H17NO4	CCOC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)C	Tyrosine and derivatives	161.757945
Acrylamide|C01659	72.04441382	-1	[M+H]+	HRPVXLWXLXDGHG-UHFFFAOYSA-N	C3H5NO	C=CC(=O)N	Carboximidic acids	121.5027811
Acrylamide|C01659	54.03381382	-1	[M+H-H2O]+	HRPVXLWXLXDGHG-UHFFFAOYSA-N	C3H5NO	C=CC(=O)N	Carboximidic acids	116.9270033
Acrylamide|C01659	94.02641382	-1	[M+Na]+	HRPVXLWXLXDGHG-UHFFFAOYSA-N	C3H5NO	C=CC(=O)N	Carboximidic acids	127.0129084
Acrylamide|C01659	89.07101382	-1	[M+NH4]+	HRPVXLWXLXDGHG-UHFFFAOYSA-N	C3H5NO	C=CC(=O)N	Carboximidic acids	125.7780202
Doxorubicin|C01661	544.181361	-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	222.7239043
Doxorubicin|C01661	526.170761	-1	[M+H-H2O]+	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	221.1300879
Doxorubicin|C01661	566.163361	-1	[M+Na]+	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	224.5806044
Doxorubicin|C01661	561.207961	-1	[M+NH4]+	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	224.1705522
Bz-Arg-OEt|C01670	307.1764907	-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	172.0706751
Bz-Arg-OEt|C01670	289.1658907	-1	[M+H-H2O]+	YQDHCCVUYCIGSW-GFCCVEGCSA-N	C15H22N4O3	CCOC(=O)[C@@H](CCCN=C(N)N)NC(=O)C1=CC=CC=C1	Hippuric acids and derivatives	169.1163293
Bz-Arg-OEt|C01670	329.1584907	-1	[M+Na]+	YQDHCCVUYCIGSW-GFCCVEGCSA-N	C15H22N4O3	CCOC(=O)[C@@H](CCCN=C(N)N)NC(=O)C1=CC=CC=C1	Hippuric acids and derivatives	175.5852538
Bz-Arg-OEt|C01670	324.2030907	-1	[M+NH4]+	YQDHCCVUYCIGSW-GFCCVEGCSA-N	C15H22N4O3	CCOC(=O)[C@@H](CCCN=C(N)N)NC(=O)C1=CC=CC=C1	Hippuric acids and derivatives	174.8017639
Cadaverine|C01672	103.1229986	-1	[M+H]+	VHRGRCVQAFMJIZ-UHFFFAOYSA-N	C5H14N2	C(CCN)CCN	Monoalkylamines	124.4588564
Cadaverine|C01672	85.1123986	-1	[M+H-H2O]+	VHRGRCVQAFMJIZ-UHFFFAOYSA-N	C5H14N2	C(CCN)CCN	Monoalkylamines	120.2017086
Cadaverine|C01672	125.1049986	-1	[M+Na]+	VHRGRCVQAFMJIZ-UHFFFAOYSA-N	C5H14N2	C(CCN)CCN	Monoalkylamines	129.5762326
Cadaverine|C01672	120.1495986	-1	[M+NH4]+	VHRGRCVQAFMJIZ-UHFFFAOYSA-N	C5H14N2	C(CCN)CCN	Monoalkylamines	128.4302445
Calcitriol|C01673	417.3363456	-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	208.6147816
Calcitriol|C01673	399.3257456	-1	[M+H-H2O]+	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	206.4760727
Calcitriol|C01673	439.3183456	-1	[M+Na]+	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	211.1444322
Calcitriol|C01673	434.3629456	-1	[M+NH4]+	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	210.581937
Chitobiose|C01674	425.1766099	-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	195.2575055
Chitobiose|C01674	407.1660099	-1	[M+H-H2O]+	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	193.0122809
Chitobiose|C01674	447.1586099	-1	[M+Na]+	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	197.9047273
Chitobiose|C01674	442.2032099	-1	[M+NH4]+	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	197.3169226
Cilastatin|C01675	359.1635431	-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	181.2911064
Cilastatin|C01675	341.1529431	-1	[M+H-H2O]+	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	179.0177206
Cilastatin|C01675	381.1455431	-1	[M+Na]+	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	183.9768942
Cilastatin|C01675	376.1901431	-1	[M+NH4]+	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	183.3799983
Coformycin|C01677	285.1193697	-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	165.4925565
Coformycin|C01677	267.1087697	-1	[M+H-H2O]+	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	162.0125173
Coformycin|C01677	307.1013697	-1	[M+Na]+	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	169.6470086
Coformycin|C01677	302.1459697	-1	[M+NH4]+	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	168.719451
Cysteamine|C01678	78.03722028	-1	[M+H]+	UFULAYFCSOUIOV-UHFFFAOYSA-N	C2H7NS	C(CS)N	Alkylthiols	122.9640923
Cysteamine|C01678	60.02662028	-1	[M+H-H2O]+	UFULAYFCSOUIOV-UHFFFAOYSA-N	C2H7NS	C(CS)N	Alkylthiols	118.5563792
Cysteamine|C01678	100.0192203	-1	[M+Na]+	UFULAYFCSOUIOV-UHFFFAOYSA-N	C2H7NS	C(CS)N	Alkylthiols	128.2695621
Cysteamine|C01678	95.06382028	-1	[M+NH4]+	UFULAYFCSOUIOV-UHFFFAOYSA-N	C2H7NS	C(CS)N	Alkylthiols	127.0807615
D-Fuconate|C01680	181.0706882	-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	141.7126238
D-Fuconate|C01680	163.0600882	-1	[M+H-H2O]+	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	137.9076526
D-Fuconate|C01680	203.0526882	-1	[M+Na]+	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	146.2715066
D-Fuconate|C01680	198.0972882	-1	[M+NH4]+	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	145.2520395
Nopaline|C01682	305.1455845	-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	166.1891252
Nopaline|C01682	287.1349845	-1	[M+H-H2O]+	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	163.4380262
Nopaline|C01682	327.1275845	-1	[M+Na]+	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	169.4578544
Nopaline|C01682	322.1721845	-1	[M+NH4]+	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	168.7295703
Ornaline|C01683	263.1237864	-1	[M+H]+	UXZAXFPFSQRZOZ-UHFFFAOYSA-N	C10H18N2O6	C(CC(C(=O)O)NC(CCC(=O)O)C(=O)O)CN	Glutamic acid and derivatives	157.2451137
Ornaline|C01683	245.1131864	-1	[M+H-H2O]+	UXZAXFPFSQRZOZ-UHFFFAOYSA-N	C10H18N2O6	C(CC(C(=O)O)NC(CCC(=O)O)C(=O)O)CN	Glutamic acid and derivatives	154.1919251
Ornaline|C01683	285.1057864	-1	[M+Na]+	UXZAXFPFSQRZOZ-UHFFFAOYSA-N	C10H18N2O6	C(CC(C(=O)O)NC(CCC(=O)O)C(=O)O)CN	Glutamic acid and derivatives	160.8833853
Ornaline|C01683	280.1503864	-1	[M+NH4]+	UXZAXFPFSQRZOZ-UHFFFAOYSA-N	C10H18N2O6	C(CC(C(=O)O)NC(CCC(=O)O)C(=O)O)CN	Glutamic acid and derivatives	160.0717238
Tylosin B|C01687	772.4478063	-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	271.7609991
Tylosin B|C01687	754.4372063	-1	[M+H-H2O]+	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	271.2613254
Tylosin B|C01687	794.4298063	-1	[M+Na]+	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	272.309041
Tylosin B|C01687	789.4744063	-1	[M+NH4]+	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	272.1914058
Destomysin|C01688	528.2399385	-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	218.8974292
Destomysin|C01688	510.2293385	-1	[M+H-H2O]+	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	217.4990867
Destomysin|C01688	550.2219385	-1	[M+Na]+	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	220.5156058
Destomysin|C01688	545.2665385	-1	[M+NH4]+	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	220.1593164
Diclofenac|C01690	296.023984	-1	[M+H]+	DCOPUUMXTXDBNB-UHFFFAOYSA-N	C14H11Cl2NO2	C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Cl)Cl	Dichlorobenzenes	161.0705765
Diclofenac|C01690	278.013384	-1	[M+H-H2O]+	DCOPUUMXTXDBNB-UHFFFAOYSA-N	C14H11Cl2NO2	C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Cl)Cl	Dichlorobenzenes	157.5640477
Diclofenac|C01690	318.005984	-1	[M+Na]+	DCOPUUMXTXDBNB-UHFFFAOYSA-N	C14H11Cl2NO2	C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Cl)Cl	Dichlorobenzenes	165.2571548
Diclofenac|C01690	313.050584	-1	[M+NH4]+	DCOPUUMXTXDBNB-UHFFFAOYSA-N	C14H11Cl2NO2	C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Cl)Cl	Dichlorobenzenes	164.3223743
Diflunisal|C01691	251.0514506	-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	153.3512655
Diflunisal|C01691	233.0408506	-1	[M+H-H2O]+	HUPFGZXOMWLGNK-UHFFFAOYSA-N	C13H8F2O3	C1=CC(=C(C=C1C2=C(C=C(C=C2)F)F)C(=O)O)O	Biphenyls and derivatives	149.3826286
Diflunisal|C01691	273.0334506	-1	[M+Na]+	HUPFGZXOMWLGNK-UHFFFAOYSA-N	C13H8F2O3	C1=CC(=C(C=C1C2=C(C=C(C=C2)F)F)C(=O)O)O	Biphenyls and derivatives	158.1033515
Diflunisal|C01691	268.0780506	-1	[M+NH4]+	HUPFGZXOMWLGNK-UHFFFAOYSA-N	C13H8F2O3	C1=CC(=C(C=C1C2=C(C=C(C=C2)F)F)C(=O)O)O	Biphenyls and derivatives	157.0409569
Disulfiram|C01692	297.0582328	-1	[M+H]+	AUZONCFQVSMFAP-UHFFFAOYSA-N	C10H20N2S4	CCN(CC)C(=S)SSC(=S)N(CC)CC	Thiuram disulfides	161.5836325
Disulfiram|C01692	279.0476328	-1	[M+H-H2O]+	AUZONCFQVSMFAP-UHFFFAOYSA-N	C10H20N2S4	CCN(CC)C(=S)SSC(=S)N(CC)CC	Thiuram disulfides	158.8346307
Disulfiram|C01692	319.0402328	-1	[M+Na]+	AUZONCFQVSMFAP-UHFFFAOYSA-N	C10H20N2S4	CCN(CC)C(=S)SSC(=S)N(CC)CC	Thiuram disulfides	164.8513825
Disulfiram|C01692	314.0848328	-1	[M+NH4]+	AUZONCFQVSMFAP-UHFFFAOYSA-N	C10H20N2S4	CCN(CC)C(=S)SSC(=S)N(CC)CC	Thiuram disulfides	164.123168
L-Dopachrome|C01693	194.0448078	-1	[M+H]+	VJNCICVKUHKIIV-LURJTMIESA-N	C9H7NO4	C1[C@H](NC2=CC(=O)C(=O)C=C21)C(=O)O	Alpha amino acids	141.3103833
L-Dopachrome|C01693	176.0342078	-1	[M+H-H2O]+	VJNCICVKUHKIIV-LURJTMIESA-N	C9H7NO4	C1[C@H](NC2=CC(=O)C(=O)C=C21)C(=O)O	Alpha amino acids	137.0463867
L-Dopachrome|C01693	216.0268078	-1	[M+Na]+	VJNCICVKUHKIIV-LURJTMIESA-N	C9H7NO4	C1[C@H](NC2=CC(=O)C(=O)C=C21)C(=O)O	Alpha amino acids	146.4261053
L-Dopachrome|C01693	211.0714078	-1	[M+NH4]+	VJNCICVKUHKIIV-LURJTMIESA-N	C9H7NO4	C1[C@H](NC2=CC(=O)C(=O)C=C21)C(=O)O	Alpha amino acids	145.2814444
Ergosterol|C01694	397.3465164	-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	205.0945758
Ergosterol|C01694	379.3359164	-1	[M+H-H2O]+	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	202.8543468
Ergosterol|C01694	419.3285164	-1	[M+Na]+	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	207.7491863
Ergosterol|C01694	414.3731164	-1	[M+NH4]+	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	207.1584235
Gibberellin A3|C01699	347.1489386	-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	179.5085901
Gibberellin A3|C01699	329.1383386	-1	[M+H-H2O]+	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	176.6907913
Gibberellin A3|C01699	369.1309386	-1	[M+Na]+	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	182.856407
Gibberellin A3|C01699	364.1755386	-1	[M+NH4]+	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	182.1105144
Globomycin|C01700	656.4229289	-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	255.2800077
Globomycin|C01700	638.4123289	-1	[M+H-H2O]+	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	254.5445457
Globomycin|C01700	678.4049289	-1	[M+Na]+	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	256.1048282
Globomycin|C01700	673.4495289	-1	[M+NH4]+	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	255.9258612
(-)-Glyceollin I|C01701	339.1227238	-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	182.1758129
(-)-Glyceollin I|C01701	321.1121238	-1	[M+H-H2O]+	YIFYYPKWOQSCRI-AZUAARDMSA-N	C20H18O5	CC1(C=CC2=C(O1)C=CC3=C2OC[C@@]4([C@H]3OC5=C4C=CC(=C5)O)O)C	Pterocarpans	178.842717
(-)-Glyceollin I|C01701	361.1047238	-1	[M+Na]+	YIFYYPKWOQSCRI-AZUAARDMSA-N	C20H18O5	CC1(C=CC2=C(O1)C=CC3=C2OC[C@@]4([C@H]3OC5=C4C=CC(=C5)O)O)C	Pterocarpans	186.1515602
(-)-Glyceollin I|C01701	356.1493238	-1	[M+NH4]+	YIFYYPKWOQSCRI-AZUAARDMSA-N	C20H18O5	CC1(C=CC2=C(O1)C=CC3=C2OC[C@@]4([C@H]3OC5=C4C=CC(=C5)O)O)C	Pterocarpans	185.2642189
Glyphosate|C01705	170.0213091	-1	[M+H]+	XDDAORKBJWWYJS-UHFFFAOYSA-N	C3H8NO5P	C(C(=O)O)NCP(=O)(O)O	Alpha amino acids and derivatives	136.3039071
Glyphosate|C01705	152.0107091	-1	[M+H-H2O]+	XDDAORKBJWWYJS-UHFFFAOYSA-N	C3H8NO5P	C(C(=O)O)NCP(=O)(O)O	Alpha amino acids and derivatives	132.4674416
Glyphosate|C01705	192.0033091	-1	[M+Na]+	XDDAORKBJWWYJS-UHFFFAOYSA-N	C3H8NO5P	C(C(=O)O)NCP(=O)(O)O	Alpha amino acids and derivatives	140.9027412
Glyphosate|C01705	187.0479091	-1	[M+NH4]+	XDDAORKBJWWYJS-UHFFFAOYSA-N	C3H8NO5P	C(C(=O)O)NCP(=O)(O)O	Alpha amino acids and derivatives	139.8741243
Hesperetin|C01709	303.0863383	-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	170.6967368
Hesperetin|C01709	285.0757383	-1	[M+H-H2O]+	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	167.0890319
Hesperetin|C01709	325.0683383	-1	[M+Na]+	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	175.0067333
Hesperetin|C01709	320.1129383	-1	[M+NH4]+	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	174.0441382
Indan-1-ol|C01710	135.080465	-1	[M+H]+	YIAPLDFPUUJILH-UHFFFAOYSA-N	C9H10O	C1CC2=CC=CC=C2C1O	Indanes	129.7537693
Indan-1-ol|C01710	117.069865	-1	[M+H-H2O]+	YIAPLDFPUUJILH-UHFFFAOYSA-N	C9H10O	C1CC2=CC=CC=C2C1O	Indanes	125.0073859
Indan-1-ol|C01710	157.062465	-1	[M+Na]+	YIAPLDFPUUJILH-UHFFFAOYSA-N	C9H10O	C1CC2=CC=CC=C2C1O	Indanes	135.4628774
Indan-1-ol|C01710	152.107065	-1	[M+NH4]+	YIAPLDFPUUJILH-UHFFFAOYSA-N	C9H10O	C1CC2=CC=CC=C2C1O	Indanes	134.1840191
Inulobiose|C01711	343.1235117	-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	176.7517315
Inulobiose|C01711	325.1129117	-1	[M+H-H2O]+	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	173.8732539
Inulobiose|C01711	365.1055117	-1	[M+Na]+	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	180.1712205
Inulobiose|C01711	360.1501117	-1	[M+NH4]+	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	179.4094017
Isovitexin|C01714	433.112947	-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	204.1494155
Isovitexin|C01714	415.102347	-1	[M+H-H2O]+	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	201.4924593
Isovitexin|C01714	455.094947	-1	[M+Na]+	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	207.2986491
Isovitexin|C01714	450.139547	-1	[M+NH4]+	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	206.597732
Ketoprofen|C01716	255.1015944	-1	[M+H]+	DKYWVDODHFEZIM-UHFFFAOYSA-N	C16H14O3	CC(C1=CC=CC(=C1)C(=O)C2=CC=CC=C2)C(=O)O	Benzophenones	158.0910535
Ketoprofen|C01716	237.0909944	-1	[M+H-H2O]+	DKYWVDODHFEZIM-UHFFFAOYSA-N	C16H14O3	CC(C1=CC=CC(=C1)C(=O)C2=CC=CC=C2)C(=O)O	Benzophenones	154.1395288
Ketoprofen|C01716	277.0835944	-1	[M+Na]+	DKYWVDODHFEZIM-UHFFFAOYSA-N	C16H14O3	CC(C1=CC=CC(=C1)C(=O)C2=CC=CC=C2)C(=O)O	Benzophenones	162.8226172
Ketoprofen|C01716	272.1281944	-1	[M+NH4]+	DKYWVDODHFEZIM-UHFFFAOYSA-N	C16H14O3	CC(C1=CC=CC(=C1)C(=O)C2=CC=CC=C2)C(=O)O	Benzophenones	161.7648131
4-Hydroxy-2-quinolinecarboxylic acid|C01717	190.0498931	-1	[M+H]+	HCZHHEIFKROPDY-UHFFFAOYSA-N	C10H7NO3	C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O	Quinoline carboxylic acids	139.0978741
4-Hydroxy-2-quinolinecarboxylic acid|C01717	172.0392931	-1	[M+H-H2O]+	HCZHHEIFKROPDY-UHFFFAOYSA-N	C10H7NO3	C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O	Quinoline carboxylic acids	134.6330608
4-Hydroxy-2-quinolinecarboxylic acid|C01717	212.0318931	-1	[M+Na]+	HCZHHEIFKROPDY-UHFFFAOYSA-N	C10H7NO3	C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O	Quinoline carboxylic acids	144.4591596
4-Hydroxy-2-quinolinecarboxylic acid|C01717	207.0764931	-1	[M+NH4]+	HCZHHEIFKROPDY-UHFFFAOYSA-N	C10H7NO3	C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O	Quinoline carboxylic acids	143.2591009
Lanosterol|C01724	427.3934666	-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	215.2184713
Lanosterol|C01724	409.3828666	-1	[M+H-H2O]+	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	213.3617319
Lanosterol|C01724	449.3754666	-1	[M+Na]+	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	217.4149911
Lanosterol|C01724	444.4200666	-1	[M+NH4]+	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	216.9265315
Levanbiose|C01725	343.1235117	-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	176.7540189
Levanbiose|C01725	325.1129117	-1	[M+H-H2O]+	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	173.8753776
Levanbiose|C01725	365.1055117	-1	[M+Na]+	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	180.1737068
Levanbiose|C01725	360.1501117	-1	[M+NH4]+	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	179.4118432
D-Lombricine|C01726	271.080221	-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	156.4521862
D-Lombricine|C01726	253.069621	-1	[M+H-H2O]+	GSDBGCKBBJVPNC-SCSAIBSYSA-N	C6H15N4O6P	C(COP(=O)(O)OC[C@H](C(=O)O)N)N=C(N)N	L-alpha-amino acids	153.3703584
D-Lombricine|C01726	293.062221	-1	[M+Na]+	GSDBGCKBBJVPNC-SCSAIBSYSA-N	C6H15N4O6P	C(COP(=O)(O)OC[C@H](C(=O)O)N)N=C(N)N	L-alpha-amino acids	160.1248657
D-Lombricine|C01726	288.106821	-1	[M+NH4]+	GSDBGCKBBJVPNC-SCSAIBSYSA-N	C6H15N4O6P	C(COP(=O)(O)OC[C@H](C(=O)O)N)N=C(N)N	L-alpha-amino acids	159.3055002
Lumichrome|C01727	243.0876756	-1	[M+H]+	ZJTJUVIJVLLGSP-UHFFFAOYSA-N	C12H10N4O2	CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3	Flavins	152.3495334
Lumichrome|C01727	225.0770756	-1	[M+H-H2O]+	ZJTJUVIJVLLGSP-UHFFFAOYSA-N	C12H10N4O2	CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3	Flavins	148.4234584
Lumichrome|C01727	265.0696756	-1	[M+Na]+	ZJTJUVIJVLLGSP-UHFFFAOYSA-N	C12H10N4O2	CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3	Flavins	157.050541
Lumichrome|C01727	260.1142756	-1	[M+NH4]+	ZJTJUVIJVLLGSP-UHFFFAOYSA-N	C12H10N4O2	CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3	Flavins	155.9995773
(+)-Medicarpin|C01729	271.096509	-1	[M+H]+	NSRJSISNDPOJOP-CZUORRHYSA-N	C16H14O4	COC1=CC2=C(C=C1)[C@H]3COC4=C([C@H]3O2)C=CC(=C4)O	Pterocarpans	163.3737966
(+)-Medicarpin|C01729	253.085909	-1	[M+H-H2O]+	NSRJSISNDPOJOP-CZUORRHYSA-N	C16H14O4	COC1=CC2=C(C=C1)[C@H]3COC4=C([C@H]3O2)C=CC(=C4)O	Pterocarpans	159.5388076
(+)-Medicarpin|C01729	293.078509	-1	[M+Na]+	NSRJSISNDPOJOP-CZUORRHYSA-N	C16H14O4	COC1=CC2=C(C=C1)[C@H]3COC4=C([C@H]3O2)C=CC(=C4)O	Pterocarpans	167.9626185
(+)-Medicarpin|C01729	288.123109	-1	[M+NH4]+	NSRJSISNDPOJOP-CZUORRHYSA-N	C16H14O4	COC1=CC2=C(C=C1)[C@H]3COC4=C([C@H]3O2)C=CC(=C4)O	Pterocarpans	166.937038
Mesaconate|C01732	131.0339087	-1	[M+H]+	HNEGQIOMVPPMNR-NSCUHMNNSA-N	C5H6O4	C/C(=C\C(=O)O)/C(=O)O	Methyl-branched fatty acids	130.2630379
Mesaconate|C01732	113.0233087	-1	[M+H-H2O]+	HNEGQIOMVPPMNR-NSCUHMNNSA-N	C5H6O4	C/C(=C\C(=O)O)/C(=O)O	Methyl-branched fatty acids	126.0900094
Mesaconate|C01732	153.0159087	-1	[M+Na]+	HNEGQIOMVPPMNR-NSCUHMNNSA-N	C5H6O4	C/C(=C\C(=O)O)/C(=O)O	Methyl-branched fatty acids	135.2750853
Mesaconate|C01732	148.0605087	-1	[M+NH4]+	HNEGQIOMVPPMNR-NSCUHMNNSA-N	C5H6O4	C/C(=C\C(=O)O)/C(=O)O	Methyl-branched fatty acids	134.1530933
Morphinone|C01735	284.1281435	-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	167.1520562
Morphinone|C01735	266.1175435	-1	[M+H-H2O]+	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	163.6770935
Morphinone|C01735	306.1101435	-1	[M+Na]+	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	171.3019378
Morphinone|C01735	301.1547435	-1	[M+NH4]+	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	170.3752542
Nebularine|C01736	253.093155	-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	158.1493638
Nebularine|C01736	235.082555	-1	[M+H-H2O]+	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	154.3919448
Nebularine|C01736	275.075155	-1	[M+Na]+	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	162.6435214
Nebularine|C01736	270.119755	-1	[M+NH4]+	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	161.6392805
Neomycin B|C01737	615.3195859	-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	235.4477532
Neomycin B|C01737	597.3089859	-1	[M+H-H2O]+	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	234.6743484
Neomycin B|C01737	637.3015859	-1	[M+Na]+	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	236.312353
Neomycin B|C01737	632.3461859	-1	[M+NH4]+	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	236.1250478
Nocardicin E|C01739	400.11395	-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	191.2502302
Nocardicin E|C01739	382.10335	-1	[M+H-H2O]+	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	188.7487176
Nocardicin E|C01739	422.09595	-1	[M+Na]+	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	194.2094777
Nocardicin E|C01739	417.14055	-1	[M+NH4]+	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	193.5514144
Octylamine|C01740	130.1590498	-1	[M+H]+	IOQPZZOEVPZRBK-UHFFFAOYSA-N	C8H19N	CCCCCCCCN	Monoalkylamines	132.2980341
Octylamine|C01740	112.1484498	-1	[M+H-H2O]+	IOQPZZOEVPZRBK-UHFFFAOYSA-N	C8H19N	CCCCCCCCN	Monoalkylamines	128.16447
Octylamine|C01740	152.1410498	-1	[M+Na]+	IOQPZZOEVPZRBK-UHFFFAOYSA-N	C8H19N	CCCCCCCCN	Monoalkylamines	137.2623746
Octylamine|C01740	147.1856498	-1	[M+NH4]+	IOQPZZOEVPZRBK-UHFFFAOYSA-N	C8H19N	CCCCCCCCN	Monoalkylamines	136.1510917
Palatinose|C01742	343.1235117	-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	177.7663861
Palatinose|C01742	325.1129117	-1	[M+H-H2O]+	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	174.8429847
Palatinose|C01742	365.1055117	-1	[M+Na]+	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	181.2403817
Palatinose|C01742	360.1501117	-1	[M+NH4]+	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	180.4663074
Paromamine|C01743	324.1765503	-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	176.0964434
Paromamine|C01743	306.1659503	-1	[M+H-H2O]+	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	173.104635
Paromamine|C01743	346.1585503	-1	[M+Na]+	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	179.6548553
Paromamine|C01743	341.2031503	-1	[M+NH4]+	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	178.861665
Phloretate|C01744	167.0702943	-1	[M+H]+	NMHMNPHRMNGLLB-UHFFFAOYSA-N	C9H10O3	C1=CC(=CC=C1CCC(=O)O)O	Phenylpropanoic acids	135.7502398
Phloretate|C01744	149.0596943	-1	[M+H-H2O]+	NMHMNPHRMNGLLB-UHFFFAOYSA-N	C9H10O3	C1=CC(=CC=C1CCC(=O)O)O	Phenylpropanoic acids	131.3974741
Phloretate|C01744	189.0522943	-1	[M+Na]+	NMHMNPHRMNGLLB-UHFFFAOYSA-N	C9H10O3	C1=CC(=CC=C1CCC(=O)O)O	Phenylpropanoic acids	140.9763184
Phloretate|C01744	184.0968943	-1	[M+NH4]+	NMHMNPHRMNGLLB-UHFFFAOYSA-N	C9H10O3	C1=CC(=CC=C1CCC(=O)O)O	Phenylpropanoic acids	139.8065905
Pinosylvin|C01745	213.0910297	-1	[M+H]+	YCVPRTHEGLPYPB-VOTSOKGWSA-N	C14H12O2	C1=CC=C(C=C1)/C=C/C2=CC(=CC(=C2)O)O	Stilbenes	147.0992518
Pinosylvin|C01745	195.0804297	-1	[M+H-H2O]+	YCVPRTHEGLPYPB-VOTSOKGWSA-N	C14H12O2	C1=CC=C(C=C1)/C=C/C2=CC(=CC(=C2)O)O	Stilbenes	142.7092691
Pinosylvin|C01745	235.0730297	-1	[M+Na]+	YCVPRTHEGLPYPB-VOTSOKGWSA-N	C14H12O2	C1=CC=C(C=C1)/C=C/C2=CC(=CC(=C2)O)O	Stilbenes	152.3680588
Pinosylvin|C01745	230.1176297	-1	[M+NH4]+	YCVPRTHEGLPYPB-VOTSOKGWSA-N	C14H12O2	C1=CC=C(C=C1)/C=C/C2=CC(=CC(=C2)O)O	Stilbenes	151.1889541
Piperidine|C01746	86.09644944	-1	[M+H]+	NQRYJNQNLNOLGT-UHFFFAOYSA-N	C5H11N	C1CCNCC1	Piperidines	115.7782322
Piperidine|C01746	68.08584944	-1	[M+H-H2O]+	NQRYJNQNLNOLGT-UHFFFAOYSA-N	C5H11N	C1CCNCC1	Piperidines	110.5142378
Piperidine|C01746	108.0784494	-1	[M+Na]+	NQRYJNQNLNOLGT-UHFFFAOYSA-N	C5H11N	C1CCNCC1	Piperidines	122.1254596
Piperidine|C01746	103.1230494	-1	[M+NH4]+	NQRYJNQNLNOLGT-UHFFFAOYSA-N	C5H11N	C1CCNCC1	Piperidines	120.7021521
Psychosine|C01747	462.3425532	-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	223.6694013
Psychosine|C01747	444.3319532	-1	[M+H-H2O]+	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	221.9215508
Psychosine|C01747	484.3245532	-1	[M+Na]+	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	225.7190573
Psychosine|C01747	479.3691532	-1	[M+NH4]+	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	225.2650401
Pyocyanine|C01748	211.086613	-1	[M+H]+	YNCMLFHHXWETLD-UHFFFAOYSA-N	C13H10N2O	CN1C2=CC=CC=C2N=C3C1=CC=CC3=O	Phenazines and derivatives	145.0417851
Pyocyanine|C01748	193.076013	-1	[M+H-H2O]+	YNCMLFHHXWETLD-UHFFFAOYSA-N	C13H10N2O	CN1C2=CC=CC=C2N=C3C1=CC=CC3=O	Phenazines and derivatives	140.8364807
Pyocyanine|C01748	233.068613	-1	[M+Na]+	YNCMLFHHXWETLD-UHFFFAOYSA-N	C13H10N2O	CN1C2=CC=CC=C2N=C3C1=CC=CC3=O	Phenazines and derivatives	150.0855156
Pyocyanine|C01748	228.113213	-1	[M+NH4]+	YNCMLFHHXWETLD-UHFFFAOYSA-N	C13H10N2O	CN1C2=CC=CC=C2N=C3C1=CC=CC3=O	Phenazines and derivatives	148.9571155
Quercitrin|C01750	449.1078616	-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	202.8719205
Quercitrin|C01750	431.0972616	-1	[M+H-H2O]+	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	200.3972073
Quercitrin|C01750	471.0898616	-1	[M+Na]+	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	205.7980357
Quercitrin|C01750	466.1344616	-1	[M+NH4]+	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	205.1474777
Resorcinol|C01751	111.0440795	-1	[M+H]+	GHMLBKRAJCXXBS-UHFFFAOYSA-N	C6H6O2	C1=CC(=CC(=C1)O)O	Resorcinols	122.8167689
Resorcinol|C01751	93.0334795	-1	[M+H-H2O]+	GHMLBKRAJCXXBS-UHFFFAOYSA-N	C6H6O2	C1=CC(=CC(=C1)O)O	Resorcinols	117.8362756
Resorcinol|C01751	133.0260795	-1	[M+Na]+	GHMLBKRAJCXXBS-UHFFFAOYSA-N	C6H6O2	C1=CC(=CC(=C1)O)O	Resorcinols	128.8139675
Resorcinol|C01751	128.0706795	-1	[M+NH4]+	GHMLBKRAJCXXBS-UHFFFAOYSA-N	C6H6O2	C1=CC(=CC(=C1)O)O	Resorcinols	127.4699452
Scopoletin|C01752	193.0495588	-1	[M+H]+	RODXRVNMMDRFIK-UHFFFAOYSA-N	C10H8O4	COC1=C(C=C2C(=C1)C=CC(=O)O2)O	7-hydroxycoumarins	139.9057564
Scopoletin|C01752	175.0389588	-1	[M+H-H2O]+	RODXRVNMMDRFIK-UHFFFAOYSA-N	C10H8O4	COC1=C(C=C2C(=C1)C=CC(=O)O2)O	7-hydroxycoumarins	135.4692551
Scopoletin|C01752	215.0315588	-1	[M+Na]+	RODXRVNMMDRFIK-UHFFFAOYSA-N	C10H8O4	COC1=C(C=C2C(=C1)C=CC(=O)O2)O	7-hydroxycoumarins	145.2322279
Scopoletin|C01752	210.0761588	-1	[M+NH4]+	RODXRVNMMDRFIK-UHFFFAOYSA-N	C10H8O4	COC1=C(C=C2C(=C1)C=CC(=O)O2)O	7-hydroxycoumarins	144.0400413
beta-Sitosterol|C01753	415.3934666	-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	209.7762592
beta-Sitosterol|C01753	397.3828666	-1	[M+H-H2O]+	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	207.8352692
beta-Sitosterol|C01753	437.3754666	-1	[M+Na]+	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	212.0692558
beta-Sitosterol|C01753	432.4200666	-1	[M+NH4]+	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	211.5596586
Thiopurine|C01756	153.0229672	-1	[M+H]+	GLVAUDGFNGKCSF-UHFFFAOYSA-N	C5H4N4S	C1=NC2=C(N1)C(=S)N=CN2	Purinethiones	131.0360969
Thiopurine|C01756	135.0123672	-1	[M+H-H2O]+	GLVAUDGFNGKCSF-UHFFFAOYSA-N	C5H4N4S	C1=NC2=C(N1)C(=S)N=CN2	Purinethiones	126.3232231
Thiopurine|C01756	175.0049672	-1	[M+Na]+	GLVAUDGFNGKCSF-UHFFFAOYSA-N	C5H4N4S	C1=NC2=C(N1)C(=S)N=CN2	Purinethiones	136.7032389
Thiopurine|C01756	170.0495672	-1	[M+NH4]+	GLVAUDGFNGKCSF-UHFFFAOYSA-N	C5H4N4S	C1=NC2=C(N1)C(=S)N=CN2	Purinethiones	135.4339417
Triacetate|C01757	145.0495588	-1	[M+H]+	ILJSQTXMGCGYMG-UHFFFAOYSA-N	C6H8O4	CC(=O)CC(=O)CC(=O)O	Medium-chain keto acids and derivatives	132.1430282
Triacetate|C01757	127.0389588	-1	[M+H-H2O]+	ILJSQTXMGCGYMG-UHFFFAOYSA-N	C6H8O4	CC(=O)CC(=O)CC(=O)O	Medium-chain keto acids and derivatives	128.0365426
Triacetate|C01757	167.0315588	-1	[M+Na]+	ILJSQTXMGCGYMG-UHFFFAOYSA-N	C6H8O4	CC(=O)CC(=O)CC(=O)O	Medium-chain keto acids and derivatives	137.0728461
Triacetate|C01757	162.0761588	-1	[M+NH4]+	ILJSQTXMGCGYMG-UHFFFAOYSA-N	C6H8O4	CC(=O)CC(=O)CC(=O)O	Medium-chain keto acids and derivatives	135.9694859
Ribostamycin|C01759	455.2347936	-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	205.1808984
Ribostamycin|C01759	437.2241936	-1	[M+H-H2O]+	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	203.2530891
Ribostamycin|C01759	477.2167936	-1	[M+Na]+	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	207.4428565
Ribostamycin|C01759	472.2613936	-1	[M+NH4]+	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	206.9416882
(6S,9R)-Vomifoliol|C01760	225.1485447	-1	[M+H]+	KPQMCAKZRXOZLB-KOIHBYQTSA-N	C13H20O3	CC1=CC(=O)CC([C@]1(/C=C/[C@@H](C)O)O)(C)C	Sesquiterpenoids	152.5642813
(6S,9R)-Vomifoliol|C01760	207.1379447	-1	[M+H-H2O]+	KPQMCAKZRXOZLB-KOIHBYQTSA-N	C13H20O3	CC1=CC(=O)CC([C@]1(/C=C/[C@@H](C)O)O)(C)C	Sesquiterpenoids	148.7778588
(6S,9R)-Vomifoliol|C01760	247.1305447	-1	[M+Na]+	KPQMCAKZRXOZLB-KOIHBYQTSA-N	C13H20O3	CC1=CC(=O)CC([C@]1(/C=C/[C@@H](C)O)O)(C)C	Sesquiterpenoids	157.0976045
(6S,9R)-Vomifoliol|C01760	242.1751447	-1	[M+NH4]+	KPQMCAKZRXOZLB-KOIHBYQTSA-N	C13H20O3	CC1=CC(=O)CC([C@]1(/C=C/[C@@H](C)O)O)(C)C	Sesquiterpenoids	156.084175
Vomilenine|C01761	351.1703427	-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	185.2245757
Vomilenine|C01761	333.1597427	-1	[M+H-H2O]+	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	182.3188868
Vomilenine|C01761	373.1523427	-1	[M+Na]+	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	188.6794226
Vomilenine|C01761	368.1969427	-1	[M+NH4]+	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	187.9094266
Xanthosine|C01762	285.0829842	-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	162.6167274
Xanthosine|C01762	267.0723842	-1	[M+H-H2O]+	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	159.0873983
Xanthosine|C01762	307.0649842	-1	[M+Na]+	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	166.8313657
Xanthosine|C01762	302.1095842	-1	[M+NH4]+	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	165.8902387
(-)-Carvone|C01767	151.1117652	-1	[M+H]+	ULDHMXUKGWMISQ-SECBINFHSA-N	C10H14O	CC1=CC[C@H](CC1=O)C(=C)C	Menthane monoterpenoids	131.2507664
(-)-Carvone|C01767	133.1011652	-1	[M+H-H2O]+	ULDHMXUKGWMISQ-SECBINFHSA-N	C10H14O	CC1=CC[C@H](CC1=O)C(=C)C	Menthane monoterpenoids	126.718891
(-)-Carvone|C01767	173.0937652	-1	[M+Na]+	ULDHMXUKGWMISQ-SECBINFHSA-N	C10H14O	CC1=CC[C@H](CC1=O)C(=C)C	Menthane monoterpenoids	136.69715
(-)-Carvone|C01767	168.1383652	-1	[M+NH4]+	ULDHMXUKGWMISQ-SECBINFHSA-N	C10H14O	CC1=CC[C@H](CC1=O)C(=C)C	Menthane monoterpenoids	135.4775998
gamma-Butyrolactone|C01770	87.04407948	-1	[M+H]+	YEJRWHAVMIAJKC-UHFFFAOYSA-N	C4H6O2	C1CC(=O)OC1	Gamma butyrolactones	117.7184348
gamma-Butyrolactone|C01770	69.03347948	-1	[M+H-H2O]+	YEJRWHAVMIAJKC-UHFFFAOYSA-N	C4H6O2	C1CC(=O)OC1	Gamma butyrolactones	112.532797
gamma-Butyrolactone|C01770	109.0260795	-1	[M+Na]+	YEJRWHAVMIAJKC-UHFFFAOYSA-N	C4H6O2	C1CC(=O)OC1	Gamma butyrolactones	123.9691773
gamma-Butyrolactone|C01770	104.0706795	-1	[M+NH4]+	YEJRWHAVMIAJKC-UHFFFAOYSA-N	C4H6O2	C1CC(=O)OC1	Gamma butyrolactones	122.5677006
2-Butenoate|C01771	87.04407948	-1	[M+H]+	LDHQCZJRKDOVOX-NSCUHMNNSA-N	C4H6O2	C/C=C/C(=O)O	Straight chain fatty acids	122.1761323
2-Butenoate|C01771	69.03347948	-1	[M+H-H2O]+	LDHQCZJRKDOVOX-NSCUHMNNSA-N	C4H6O2	C/C=C/C(=O)O	Straight chain fatty acids	117.65048
2-Butenoate|C01771	109.0260795	-1	[M+Na]+	LDHQCZJRKDOVOX-NSCUHMNNSA-N	C4H6O2	C/C=C/C(=O)O	Straight chain fatty acids	127.6232095
2-Butenoate|C01771	104.0706795	-1	[M+NH4]+	LDHQCZJRKDOVOX-NSCUHMNNSA-N	C4H6O2	C/C=C/C(=O)O	Straight chain fatty acids	126.4027123
trans-2-Hydroxycinnamate|C01772	165.0546442	-1	[M+H]+	PMOWTIHVNWZYFI-AATRIKPKSA-N	C9H8O3	C1=CC=C(C(=C1)/C=C/C(=O)O)O	Hydroxycinnamic acids	134.5371335
trans-2-Hydroxycinnamate|C01772	147.0440442	-1	[M+H-H2O]+	PMOWTIHVNWZYFI-AATRIKPKSA-N	C9H8O3	C1=CC=C(C(=C1)/C=C/C(=O)O)O	Hydroxycinnamic acids	130.0835327
trans-2-Hydroxycinnamate|C01772	187.0366442	-1	[M+Na]+	PMOWTIHVNWZYFI-AATRIKPKSA-N	C9H8O3	C1=CC=C(C(=C1)/C=C/C(=O)O)O	Hydroxycinnamic acids	139.8864865
trans-2-Hydroxycinnamate|C01772	182.0812442	-1	[M+NH4]+	PMOWTIHVNWZYFI-AATRIKPKSA-N	C9H8O3	C1=CC=C(C(=C1)/C=C/C(=O)O)O	Hydroxycinnamic acids	138.6889513
Aculeacin A|C01776	1079.587094	-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	309.3444191
Aculeacin A|C01776	1061.576494	-1	[M+H-H2O]+	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	309.8052647
Aculeacin A|C01776	1101.569094	-1	[M+Na]+	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	308.7512932
Aculeacin A|C01776	1096.613694	-1	[M+NH4]+	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	308.8879109
Albendazole|C01779	266.0957978	-1	[M+H]+	HXHWSAZORRCQMX-UHFFFAOYSA-N	C12H15N3O2S	CCCSC1=CC2=C(C=C1)N=C(N2)NC(=O)OC	2-benzimidazolylcarbamic acid esters	159.4370532
Albendazole|C01779	248.0851978	-1	[M+H-H2O]+	HXHWSAZORRCQMX-UHFFFAOYSA-N	C12H15N3O2S	CCCSC1=CC2=C(C=C1)N=C(N2)NC(=O)OC	2-benzimidazolylcarbamic acid esters	156.0729031
Albendazole|C01779	288.0777978	-1	[M+Na]+	HXHWSAZORRCQMX-UHFFFAOYSA-N	C12H15N3O2S	CCCSC1=CC2=C(C=C1)N=C(N2)NC(=O)OC	2-benzimidazolylcarbamic acid esters	163.4518589
Albendazole|C01779	283.1223978	-1	[M+NH4]+	HXHWSAZORRCQMX-UHFFFAOYSA-N	C12H15N3O2S	CCCSC1=CC2=C(C=C1)N=C(N2)NC(=O)OC	2-benzimidazolylcarbamic acid esters	162.5556084
Aldosterone|C01780	361.2009742	-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	188.0212752
Aldosterone|C01780	343.1903742	-1	[M+H-H2O]+	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	185.3975521
Aldosterone|C01780	383.1829742	-1	[M+Na]+	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	191.1329509
Aldosterone|C01780	378.2275742	-1	[M+NH4]+	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	190.4402166
Arene oxide|C01782	95.04916486	-1	[M+H]+	WDFZWSZNOFELJY-UHFFFAOYSA-N	C6H6O	C1=CC2C(O2)C=C1	Epoxides	119.9076857
Arene oxide|C01782	77.03856486	-1	[M+H-H2O]+	WDFZWSZNOFELJY-UHFFFAOYSA-N	C6H6O	C1=CC2C(O2)C=C1	Epoxides	114.7433268
Arene oxide|C01782	117.0311649	-1	[M+Na]+	WDFZWSZNOFELJY-UHFFFAOYSA-N	C6H6O	C1=CC2C(O2)C=C1	Epoxides	126.1314817
Arene oxide|C01782	112.0757649	-1	[M+NH4]+	WDFZWSZNOFELJY-UHFFFAOYSA-N	C6H6O	C1=CC2C(O2)C=C1	Epoxides	124.7361721
Arylmercury|C01783	280.0170682	-1	[M+H]+	BODKAQWWZBLGOU-UHFFFAOYSA-N	C6H5Hg	C1=CC=C(C=C1)[Hg+]	NA	138.0930332
Arylmercury|C01783	262.0064682	-1	[M+H-H2O]+	BODKAQWWZBLGOU-UHFFFAOYSA-N	C6H5Hg	C1=CC=C(C=C1)[Hg+]	NA	134.154021
Arylmercury|C01783	301.9990682	-1	[M+Na]+	BODKAQWWZBLGOU-UHFFFAOYSA-N	C6H5Hg	C1=CC=C(C=C1)[Hg+]	NA	142.8098366
Arylmercury|C01783	297.0436682	-1	[M+NH4]+	BODKAQWWZBLGOU-UHFFFAOYSA-N	C6H5Hg	C1=CC=C(C=C1)[Hg+]	NA	141.7553096
Benzamidine|C01784	121.0760483	-1	[M+H]+	PXXJHWLDUBFPOL-UHFFFAOYSA-N	C7H8N2	C1=CC=C(C=C1)C(=N)N	Benzene and substituted derivatives	125.2547621
Benzamidine|C01784	103.0654483	-1	[M+H-H2O]+	PXXJHWLDUBFPOL-UHFFFAOYSA-N	C7H8N2	C1=CC=C(C=C1)C(=N)N	Benzene and substituted derivatives	120.4187796
Benzamidine|C01784	143.0580483	-1	[M+Na]+	PXXJHWLDUBFPOL-UHFFFAOYSA-N	C7H8N2	C1=CC=C(C=C1)C(=N)N	Benzene and substituted derivatives	131.0743194
Benzamidine|C01784	138.1026483	-1	[M+NH4]+	PXXJHWLDUBFPOL-UHFFFAOYSA-N	C7H8N2	C1=CC=C(C=C1)C(=N)N	Benzene and substituted derivatives	129.7704605
CDP-abequose|C01788	534.0884759	-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	211.7710338
CDP-abequose|C01788	516.0778759	-1	[M+H-H2O]+	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	210.1308814
CDP-abequose|C01788	556.0704759	-1	[M+Na]+	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	213.6804147
CDP-abequose|C01788	551.1150759	-1	[M+NH4]+	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	213.2588595
Campesterol|C01789	401.3778165	-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	206.7557527
Campesterol|C01789	383.3672165	-1	[M+H-H2O]+	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	204.6847208
Campesterol|C01789	423.3598165	-1	[M+Na]+	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	209.2051989
Campesterol|C01789	418.4044165	-1	[M+NH4]+	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	208.660554
Chlordecone|C01792	486.6907414	-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	165.2791681
Chlordecone|C01792	468.6801414	-1	[M+H-H2O]+	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	163.4366087
Chlordecone|C01792	508.6727414	-1	[M+Na]+	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	167.4376537
Chlordecone|C01792	503.7173414	-1	[M+NH4]+	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	166.959752
Choloyl-CoA|C01794	1158.399519	-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	306.6039865
Choloyl-CoA|C01794	1140.388919	-1	[M+H-H2O]+	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	307.3537806
Choloyl-CoA|C01794	1180.381519	-1	[M+Na]+	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	305.6588935
Choloyl-CoA|C01794	1175.426119	-1	[M+NH4]+	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	305.8747792
Columbamine|C01795	339.1465333	-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	180.7541569
Columbamine|C01795	321.1359333	-1	[M+H-H2O]+	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	177.5823854
Columbamine|C01795	361.1285333	-1	[M+Na]+	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	184.5333978
Columbamine|C01795	356.1731333	-1	[M+NH4]+	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	183.6903143
D-Erythrose|C01796	121.0495588	-1	[M+H]+	FMAORJIQYMIRHF-HERZVMAMSA-N	C4H8O4	C1[C@H]([C@H](C(O1)O)O)O	Pentoses	127.5743823
D-Erythrose|C01796	103.0389588	-1	[M+H-H2O]+	FMAORJIQYMIRHF-HERZVMAMSA-N	C4H8O4	C1[C@H]([C@H](C(O1)O)O)O	Pentoses	122.777696
D-Erythrose|C01796	143.0315588	-1	[M+Na]+	FMAORJIQYMIRHF-HERZVMAMSA-N	C4H8O4	C1[C@H]([C@H](C(O1)O)O)O	Pentoses	133.3459789
D-Erythrose|C01796	138.0761588	-1	[M+NH4]+	FMAORJIQYMIRHF-HERZVMAMSA-N	C4H8O4	C1[C@H]([C@H](C(O1)O)O)O	Pentoses	132.0529311
D-Norvaline|C01799	118.0862787	-1	[M+H]+	SNDPXSYFESPGGJ-SCSAIBSYSA-N	C5H11NO2	CCC[C@H](C(=O)O)N	L-alpha-amino acids	129.5295482
D-Norvaline|C01799	100.0756787	-1	[M+H-H2O]+	SNDPXSYFESPGGJ-SCSAIBSYSA-N	C5H11NO2	CCC[C@H](C(=O)O)N	L-alpha-amino acids	125.2780359
D-Norvaline|C01799	140.0682787	-1	[M+Na]+	SNDPXSYFESPGGJ-SCSAIBSYSA-N	C5H11NO2	CCC[C@H](C(=O)O)N	L-alpha-amino acids	134.6383551
D-Norvaline|C01799	135.1128787	-1	[M+NH4]+	SNDPXSYFESPGGJ-SCSAIBSYSA-N	C5H11NO2	CCC[C@H](C(=O)O)N	L-alpha-amino acids	133.4944598
Deazaflavin|C01800	214.0611265	-1	[M+H]+	KWHWFTSHDPJOTG-UHFFFAOYSA-N	C11H7N3O2	C1=CC=C2C(=C1)C=C3C(=N2)NC(=O)NC3=O	Quinolines and derivatives	145.139611
Deazaflavin|C01800	196.0505265	-1	[M+H-H2O]+	KWHWFTSHDPJOTG-UHFFFAOYSA-N	C11H7N3O2	C1=CC=C2C(=C1)C=C3C(=N2)NC(=O)NC3=O	Quinolines and derivatives	140.8396792
Deazaflavin|C01800	236.0431265	-1	[M+Na]+	KWHWFTSHDPJOTG-UHFFFAOYSA-N	C11H7N3O2	C1=CC=C2C(=C1)C=C3C(=N2)NC(=O)NC3=O	Quinolines and derivatives	150.2983788
Deazaflavin|C01800	231.0877265	-1	[M+NH4]+	KWHWFTSHDPJOTG-UHFFFAOYSA-N	C11H7N3O2	C1=CC=C2C(=C1)C=C3C(=N2)NC(=O)NC3=O	Quinolines and derivatives	149.1440913
Deoxyribose|C01801	135.0652089	-1	[M+H]+	PDWIQYODPROSQH-PYHARJCCSA-N	C5H10O4	C1[C@@H]([C@H](OC1O)CO)O	Pentoses	130.3596238
Deoxyribose|C01801	117.0546089	-1	[M+H-H2O]+	PDWIQYODPROSQH-PYHARJCCSA-N	C5H10O4	C1[C@@H]([C@H](OC1O)CO)O	Pentoses	125.7301767
Deoxyribose|C01801	157.0472089	-1	[M+Na]+	PDWIQYODPROSQH-PYHARJCCSA-N	C5H10O4	C1[C@@H]([C@H](OC1O)CO)O	Pentoses	135.925749
Deoxyribose|C01801	152.0918089	-1	[M+NH4]+	PDWIQYODPROSQH-PYHARJCCSA-N	C5H10O4	C1[C@@H]([C@H](OC1O)CO)O	Pentoses	134.6791462
Desmosterol|C01802	385.3465164	-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	204.1419239
Desmosterol|C01802	367.3359164	-1	[M+H-H2O]+	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	201.8928186
Desmosterol|C01802	407.3285164	-1	[M+Na]+	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	206.8069409
Desmosterol|C01802	402.3731164	-1	[M+NH4]+	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	206.213874
Discadenine|C01804	305.172074	-1	[M+H]+	KGVAAXZLUAKZEO-UHFFFAOYSA-N	C14H20N6O2	CC(=CCNC1=C2C(=NC=N2)N(C=N1)CCC(C(=O)O)N)C	6-alkylaminopurines	172.0386607
Discadenine|C01804	287.161474	-1	[M+H-H2O]+	KGVAAXZLUAKZEO-UHFFFAOYSA-N	C14H20N6O2	CC(=CCNC1=C2C(=NC=N2)N(C=N1)CCC(C(=O)O)N)C	6-alkylaminopurines	169.0925833
Discadenine|C01804	327.154074	-1	[M+Na]+	KGVAAXZLUAKZEO-UHFFFAOYSA-N	C14H20N6O2	CC(=CCNC1=C2C(=NC=N2)N(C=N1)CCC(C(=O)O)N)C	6-alkylaminopurines	175.5428035
Discadenine|C01804	322.198674	-1	[M+NH4]+	KGVAAXZLUAKZEO-UHFFFAOYSA-N	C14H20N6O2	CC(=CCNC1=C2C(=NC=N2)N(C=N1)CCC(C(=O)O)N)C	6-alkylaminopurines	174.7616991
GTP-gamma-S|C01806	539.9751166	-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	201.0324931
GTP-gamma-S|C01806	521.9645166	-1	[M+H-H2O]+	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	199.585158
GTP-gamma-S|C01806	561.9571166	-1	[M+Na]+	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	202.7084673
GTP-gamma-S|C01806	557.0017166	-1	[M+NH4]+	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	202.3393401
Haloperidol|C01814	376.1474351	-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	187.5510615
Haloperidol|C01814	358.1368351	-1	[M+H-H2O]+	LNEPOXFFQSENCJ-UHFFFAOYSA-N	C21H23ClFNO2	C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(=O)C3=CC=C(C=C3)F	Alkyl-phenylketones	184.8871779
Haloperidol|C01814	398.1294351	-1	[M+Na]+	LNEPOXFFQSENCJ-UHFFFAOYSA-N	C21H23ClFNO2	C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(=O)C3=CC=C(C=C3)F	Alkyl-phenylketones	190.7096069
Haloperidol|C01814	393.1740351	-1	[M+NH4]+	LNEPOXFFQSENCJ-UHFFFAOYSA-N	C21H23ClFNO2	C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(=O)C3=CC=C(C=C3)F	Alkyl-phenylketones	190.0065129
Heptadecane|C01816	241.2890014	-1	[M+H]+	NDJKXXJCMXVBJW-UHFFFAOYSA-N	C17H36	CCCCCCCCCCCCCCCCC	Alkanes	174.8872207
Heptadecane|C01816	223.2784014	-1	[M+H-H2O]+	NDJKXXJCMXVBJW-UHFFFAOYSA-N	C17H36	CCCCCCCCCCCCCCCCC	Alkanes	171.6500983
Heptadecane|C01816	263.2710014	-1	[M+Na]+	NDJKXXJCMXVBJW-UHFFFAOYSA-N	C17H36	CCCCCCCCCCCCCCCCC	Alkanes	178.7556547
Heptadecane|C01816	258.3156014	-1	[M+NH4]+	NDJKXXJCMXVBJW-UHFFFAOYSA-N	C17H36	CCCCCCCCCCCCCCCCC	Alkanes	177.8915674
L-Homocystine|C01817	269.0624491	-1	[M+H]+	ZTVZLYBCZNMWCF-WDSKDSINSA-N	C8H16N2O4S2	C(CSSCC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N	Alpha amino acids	155.2477178
L-Homocystine|C01817	251.0518491	-1	[M+H-H2O]+	ZTVZLYBCZNMWCF-WDSKDSINSA-N	C8H16N2O4S2	C(CSSCC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N	Alpha amino acids	152.3634656
L-Homocystine|C01817	291.0444491	-1	[M+Na]+	ZTVZLYBCZNMWCF-WDSKDSINSA-N	C8H16N2O4S2	C(CSSCC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N	Alpha amino acids	158.6799595
L-Homocystine|C01817	286.0890491	-1	[M+NH4]+	ZTVZLYBCZNMWCF-WDSKDSINSA-N	C8H16N2O4S2	C(CSSCC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N	Alpha amino acids	157.9147245
Hyponitrite|C01818	63.01892732	-1	[M+H]+	NFMHSPWHNQRFNR-UHFFFAOYSA-N	H2N2O2	N(N=O)O	Other non-metal oxides	124.3653818
Hyponitrite|C01818	45.00832732	-1	[M+H-H2O]+	NFMHSPWHNQRFNR-UHFFFAOYSA-N	H2N2O2	N(N=O)O	Other non-metal oxides	119.8943367
Hyponitrite|C01818	85.00092732	-1	[M+Na]+	NFMHSPWHNQRFNR-UHFFFAOYSA-N	H2N2O2	N(N=O)O	Other non-metal oxides	129.7494998
Hyponitrite|C01818	80.04552732	-1	[M+NH4]+	NFMHSPWHNQRFNR-UHFFFAOYSA-N	H2N2O2	N(N=O)O	Other non-metal oxides	128.5428421
Indoleamine|C01819	133.0760483	-1	[M+H]+	TXQAZWIBPGKHOX-UHFFFAOYSA-N	C8H8N2	C1=CC=C2C(=C1)C(=CN2)N	Indoles	127.2803788
Indoleamine|C01819	115.0654483	-1	[M+H-H2O]+	TXQAZWIBPGKHOX-UHFFFAOYSA-N	C8H8N2	C1=CC=C2C(=C1)C(=CN2)N	Indoles	122.3751521
Indoleamine|C01819	155.0580483	-1	[M+Na]+	TXQAZWIBPGKHOX-UHFFFAOYSA-N	C8H8N2	C1=CC=C2C(=C1)C(=CN2)N	Indoles	133.1837629
Indoleamine|C01819	150.1026483	-1	[M+NH4]+	TXQAZWIBPGKHOX-UHFFFAOYSA-N	C8H8N2	C1=CC=C2C(=C1)C(=CN2)N	Indoles	131.8610731
Isoorientin|C01821	449.1078616	-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	206.6408635
Isoorientin|C01821	431.0972616	-1	[M+H-H2O]+	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	204.0902877
Isoorientin|C01821	471.0898616	-1	[M+Na]+	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	209.6603031
Isoorientin|C01821	466.1344616	-1	[M+NH4]+	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	208.9886381
Kanamycin A|C01822	485.2453583	-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	211.1258857
Kanamycin A|C01822	467.2347583	-1	[M+H-H2O]+	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	209.4352152
Kanamycin A|C01822	507.2273583	-1	[M+Na]+	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	213.0999316
Kanamycin A|C01822	502.2719583	-1	[M+NH4]+	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	212.6635153
Kanamycin C|C01823	485.2453583	-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	211.067413
Kanamycin C|C01823	467.2347583	-1	[M+H-H2O]+	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	209.3788564
Kanamycin C|C01823	507.2273583	-1	[M+Na]+	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	213.0388994
Kanamycin C|C01823	502.2719583	-1	[M+NH4]+	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	212.603058
Thyroxine|C01829	777.6939999	-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	207.4582233
Thyroxine|C01829	759.6833999	-1	[M+H-H2O]+	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	206.7128596
Thyroxine|C01829	799.6759999	-1	[M+Na]+	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	208.2785801
Thyroxine|C01829	794.7205999	-1	[M+NH4]+	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	208.1021958
Lauroyl-CoA|C01832	950.2895747	-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	280.1037705
Lauroyl-CoA|C01832	932.2789747	-1	[M+H-H2O]+	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	280.6925805
Lauroyl-CoA|C01832	972.2715747	-1	[M+Na]+	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	279.3353068
Lauroyl-CoA|C01832	967.3161747	-1	[M+NH4]+	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	279.5132766
Leu-Gly-Pro|C01833	286.1761564	-1	[M+H]+	YFBBUHJJUXXZOF-UWVGGRQHSA-N	C13H23N3O4	CC(C)C[C@@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)O)N	Oligopeptides	165.3983449
Leu-Gly-Pro|C01833	268.1655564	-1	[M+H-H2O]+	YFBBUHJJUXXZOF-UWVGGRQHSA-N	C13H23N3O4	CC(C)C[C@@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)O)N	Oligopeptides	162.4183114
Leu-Gly-Pro|C01833	308.1581564	-1	[M+Na]+	YFBBUHJJUXXZOF-UWVGGRQHSA-N	C13H23N3O4	CC(C)C[C@@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)O)N	Oligopeptides	168.9451817
Leu-Gly-Pro|C01833	303.2027564	-1	[M+NH4]+	YFBBUHJJUXXZOF-UWVGGRQHSA-N	C13H23N3O4	CC(C)C[C@@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)O)N	Oligopeptides	168.154335
Maltotriose|C01835	505.1763352	-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	211.3984947
Maltotriose|C01835	487.1657352	-1	[M+H-H2O]+	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	209.7398918
Maltotriose|C01835	527.1583352	-1	[M+Na]+	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	213.3316709
Maltotriose|C01835	522.2029352	-1	[M+NH4]+	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	212.9046317
Nitroethane|C01837	76.03932844	-1	[M+H]+	MCSAJNNLRCFZED-UHFFFAOYSA-N	C2H5NO2	CC[N+](=O)[O-]	C-nitro compounds	121.6691921
Nitroethane|C01837	58.02872844	-1	[M+H-H2O]+	MCSAJNNLRCFZED-UHFFFAOYSA-N	C2H5NO2	CC[N+](=O)[O-]	C-nitro compounds	117.1585681
Nitroethane|C01837	98.02132844	-1	[M+Na]+	MCSAJNNLRCFZED-UHFFFAOYSA-N	C2H5NO2	CC[N+](=O)[O-]	C-nitro compounds	127.0995792
Nitroethane|C01837	93.06592844	-1	[M+NH4]+	MCSAJNNLRCFZED-UHFFFAOYSA-N	C2H5NO2	CC[N+](=O)[O-]	C-nitro compounds	125.8826864
Octadecanal|C01838	269.2839161	-1	[M+H]+	FWWQKRXKHIRPJY-UHFFFAOYSA-N	C18H36O	CCCCCCCCCCCCCCCCCC=O	Fatty aldehydes	178.9707906
Octadecanal|C01838	251.2733161	-1	[M+H-H2O]+	FWWQKRXKHIRPJY-UHFFFAOYSA-N	C18H36O	CCCCCCCCCCCCCCCCCC=O	Fatty aldehydes	175.948502
Octadecanal|C01838	291.2659161	-1	[M+Na]+	FWWQKRXKHIRPJY-UHFFFAOYSA-N	C18H36O	CCCCCCCCCCCCCCCCCC=O	Fatty aldehydes	182.57658
Octadecanal|C01838	286.3105161	-1	[M+NH4]+	FWWQKRXKHIRPJY-UHFFFAOYSA-N	C18H36O	CCCCCCCCCCCCCCCCCC=O	Fatty aldehydes	181.7717367
Orsellinate|C01839	169.0495588	-1	[M+H]+	AMKYESDOVDKZKV-UHFFFAOYSA-N	C8H8O4	CC1=CC(=CC(=C1C(=O)O)O)O	Hydroxybenzoic acid derivatives	135.5227057
Orsellinate|C01839	151.0389588	-1	[M+H-H2O]+	AMKYESDOVDKZKV-UHFFFAOYSA-N	C8H8O4	CC1=CC(=CC(=C1C(=O)O)O)O	Hydroxybenzoic acid derivatives	131.1466628
Orsellinate|C01839	191.0315588	-1	[M+Na]+	AMKYESDOVDKZKV-UHFFFAOYSA-N	C8H8O4	CC1=CC(=CC(=C1C(=O)O)O)O	Hydroxybenzoic acid derivatives	140.7770539
Orsellinate|C01839	186.0761588	-1	[M+NH4]+	AMKYESDOVDKZKV-UHFFFAOYSA-N	C8H8O4	CC1=CC(=CC(=C1C(=O)O)O)O	Hydroxybenzoic acid derivatives	139.6009669
Pentalenene|C01841	205.195101	-1	[M+H]+	YGIVIHRLDOVJLL-DPORPMIOSA-N	C15H24	C[C@@H]1CC[C@@H]2C13CC(C[C@H]3C=C2C)(C)C	Angular triquinanes	146.919017
Pentalenene|C01841	187.184501	-1	[M+H-H2O]+	YGIVIHRLDOVJLL-DPORPMIOSA-N	C15H24	C[C@@H]1CC[C@@H]2C13CC(C[C@H]3C=C2C)(C)C	Angular triquinanes	142.996646
Pentalenene|C01841	227.177101	-1	[M+Na]+	YGIVIHRLDOVJLL-DPORPMIOSA-N	C15H24	C[C@@H]1CC[C@@H]2C13CC(C[C@H]3C=C2C)(C)C	Angular triquinanes	151.6204258
Pentalenene|C01841	222.221701	-1	[M+NH4]+	YGIVIHRLDOVJLL-DPORPMIOSA-N	C15H24	C[C@@H]1CC[C@@H]2C13CC(C[C@H]3C=C2C)(C)C	Angular triquinanes	150.5689014
Pentanamide|C01842	102.0913641	-1	[M+H]+	IPWFJLQDVFKJDU-UHFFFAOYSA-N	C5H11NO	CCCCC(=O)N	Fatty amides	125.6390165
Pentanamide|C01842	84.0807641	-1	[M+H-H2O]+	IPWFJLQDVFKJDU-UHFFFAOYSA-N	C5H11NO	CCCCC(=O)N	Fatty amides	121.2750115
Pentanamide|C01842	124.0733641	-1	[M+Na]+	IPWFJLQDVFKJDU-UHFFFAOYSA-N	C5H11NO	CCCCC(=O)N	Fatty amides	130.8869247
Pentanamide|C01842	119.1179641	-1	[M+NH4]+	IPWFJLQDVFKJDU-UHFFFAOYSA-N	C5H11NO	CCCCC(=O)N	Fatty amides	129.711502
Pravastatin|C01844	425.2534038	-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	206.6625592
Pravastatin|C01844	407.2428038	-1	[M+H-H2O]+	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	204.548075
Pravastatin|C01844	447.2354038	-1	[M+Na]+	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	209.1548225
Pravastatin|C01844	442.2800038	-1	[M+NH4]+	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	208.6015048
Propan-2-ol|C01845	61.06481494	-1	[M+H]+	KFZMGEQAYNKOFK-UHFFFAOYSA-N	C3H8O	CC(C)O	Secondary alcohols	121.3133608
Propan-2-ol|C01845	43.05421494	-1	[M+H-H2O]+	KFZMGEQAYNKOFK-UHFFFAOYSA-N	C3H8O	CC(C)O	Secondary alcohols	116.7831464
Propan-2-ol|C01845	83.04681494	-1	[M+Na]+	KFZMGEQAYNKOFK-UHFFFAOYSA-N	C3H8O	CC(C)O	Secondary alcohols	126.7696403
Propan-2-ol|C01845	78.09141494	-1	[M+NH4]+	KFZMGEQAYNKOFK-UHFFFAOYSA-N	C3H8O	CC(C)O	Secondary alcohols	125.5467217
Reduced FMN|C01847	459.1275651	-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	199.7763819
Reduced FMN|C01847	441.1169651	-1	[M+H-H2O]+	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	197.7415985
Reduced FMN|C01847	481.1095651	-1	[M+Na]+	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	202.1673254
Reduced FMN|C01847	476.1541651	-1	[M+NH4]+	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	201.6372326
Rifamycin B|C01848	756.3226056	-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	266.6216688
Rifamycin B|C01848	738.3120056	-1	[M+H-H2O]+	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	265.9706105
Rifamycin B|C01848	778.3046056	-1	[M+Na]+	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	267.3461227
Rifamycin B|C01848	773.3492056	-1	[M+NH4]+	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	267.1895216
Rifamycin O|C01849	754.3069556	-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	263.703169
Rifamycin O|C01849	736.2963556	-1	[M+H-H2O]+	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	263.0480118
Rifamycin O|C01849	776.2889556	-1	[M+Na]+	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	264.432734
Rifamycin O|C01849	771.3335556	-1	[M+NH4]+	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	264.2749705
Rosmarinate|C01850	361.0918176	-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	182.8079799
Rosmarinate|C01850	343.0812176	-1	[M+H-H2O]+	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	179.8802238
Rosmarinate|C01850	383.0738176	-1	[M+Na]+	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	186.2869196
Rosmarinate|C01850	378.1184176	-1	[M+NH4]+	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	185.511765
Scopolamine|C01851	304.1543583	-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	174.5227852
Scopolamine|C01851	286.1437583	-1	[M+H-H2O]+	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	171.3715388
Scopolamine|C01851	326.1363583	-1	[M+Na]+	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	178.276608
Scopolamine|C01851	321.1809583	-1	[M+NH4]+	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	177.4392924
Secologanin|C01852	389.1442472	-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	190.29635
Secologanin|C01852	371.1336472	-1	[M+H-H2O]+	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	187.7234775
Secologanin|C01852	411.1262472	-1	[M+Na]+	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	193.3428681
Secologanin|C01852	406.1708472	-1	[M+NH4]+	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	192.6651164
Stipitatate|C01853	183.0288233	-1	[M+H]+	ZGKNMKBZOSTFCB-UHFFFAOYSA-N	C8H6O5	C1=C(C=C(C(=CC1=O)O)O)C(=O)O	Tropones	137.9613317
Stipitatate|C01853	165.0182233	-1	[M+H-H2O]+	ZGKNMKBZOSTFCB-UHFFFAOYSA-N	C8H6O5	C1=C(C=C(C(=CC1=O)O)O)C(=O)O	Tropones	133.630523
Stipitatate|C01853	205.0108233	-1	[M+Na]+	ZGKNMKBZOSTFCB-UHFFFAOYSA-N	C8H6O5	C1=C(C=C(C(=CC1=O)O)O)C(=O)O	Tropones	143.1595028
Stipitatate|C01853	200.0554233	-1	[M+NH4]+	ZGKNMKBZOSTFCB-UHFFFAOYSA-N	C8H6O5	C1=C(C=C(C(=CC1=O)O)O)C(=O)O	Tropones	141.9961709
Streptamine|C01854	179.102657	-1	[M+H]+	ANLMVXSIPASBFL-XGNJAFTASA-N	C6H14N2O4	[C@H]1([C@H](C([C@H]([C@@H](C1O)N)O)O)O)N	Aminocyclitols	141.547305
Streptamine|C01854	161.092057	-1	[M+H-H2O]+	ANLMVXSIPASBFL-XGNJAFTASA-N	C6H14N2O4	[C@H]1([C@H](C([C@H]([C@@H](C1O)N)O)O)O)N	Aminocyclitols	137.4123532
Streptamine|C01854	201.084657	-1	[M+Na]+	ANLMVXSIPASBFL-XGNJAFTASA-N	C6H14N2O4	[C@H]1([C@H](C([C@H]([C@@H](C1O)N)O)O)O)N	Aminocyclitols	146.5063466
Streptamine|C01854	196.129257	-1	[M+NH4]+	ANLMVXSIPASBFL-XGNJAFTASA-N	C6H14N2O4	[C@H]1([C@H](C([C@H]([C@@H](C1O)N)O)O)O)N	Aminocyclitols	145.3969264
Taxiphyllin|C01855	312.107802	-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	172.4785621
Taxiphyllin|C01855	294.097202	-1	[M+H-H2O]+	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	169.2753991
Taxiphyllin|C01855	334.089802	-1	[M+Na]+	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	176.2943876
Taxiphyllin|C01855	329.134402	-1	[M+NH4]+	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	175.4432261
Thioacetate|C01857	77.00558578	-1	[M+H]+	DUYAAUVXQSMXQP-UHFFFAOYSA-N	C2H4OS	CC(=O)S	Carbothioic S-acids	124.0012574
Thioacetate|C01857	58.99498578	-1	[M+H-H2O]+	DUYAAUVXQSMXQP-UHFFFAOYSA-N	C2H4OS	CC(=O)S	Carbothioic S-acids	119.5799049
Thioacetate|C01857	98.98758578	-1	[M+Na]+	DUYAAUVXQSMXQP-UHFFFAOYSA-N	C2H4OS	CC(=O)S	Carbothioic S-acids	129.3233623
Thioacetate|C01857	94.03218578	-1	[M+NH4]+	DUYAAUVXQSMXQP-UHFFFAOYSA-N	C2H4OS	CC(=O)S	Carbothioic S-acids	128.1308132
Trichodiene|C01860	205.195101	-1	[M+H]+	YFLSTROSSKYYNK-CABCVRRESA-N	C15H24	CC1=CC[C@@](CC1)(C)[C@]2(CCCC2=C)C	Branched unsaturated hydrocarbons	148.8484264
Trichodiene|C01860	187.184501	-1	[M+H-H2O]+	YFLSTROSSKYYNK-CABCVRRESA-N	C15H24	CC1=CC[C@@](CC1)(C)[C@]2(CCCC2=C)C	Branched unsaturated hydrocarbons	144.842532
Trichodiene|C01860	227.177101	-1	[M+Na]+	YFLSTROSSKYYNK-CABCVRRESA-N	C15H24	CC1=CC[C@@](CC1)(C)[C@]2(CCCC2=C)C	Branched unsaturated hydrocarbons	153.6532619
Trichodiene|C01860	222.221701	-1	[M+NH4]+	YFLSTROSSKYYNK-CABCVRRESA-N	C15H24	CC1=CC[C@@](CC1)(C)[C@]2(CCCC2=C)C	Branched unsaturated hydrocarbons	152.5782809
Trithionate|C01861	192.8930007	-1	[M+H]+	KRURGYOKPVLRHQ-UHFFFAOYSA-L	O6S3	[O-]S(=O)(=O)SS(=O)(=O)[O-]	Other non-metal oxides	135.221572
Trithionate|C01861	174.8824007	-1	[M+H-H2O]+	KRURGYOKPVLRHQ-UHFFFAOYSA-L	O6S3	[O-]S(=O)(=O)SS(=O)(=O)[O-]	Other non-metal oxides	131.6001374
Trithionate|C01861	214.8750007	-1	[M+Na]+	KRURGYOKPVLRHQ-UHFFFAOYSA-L	O6S3	[O-]S(=O)(=O)SS(=O)(=O)[O-]	Other non-metal oxides	139.5573516
Trithionate|C01861	209.9196007	-1	[M+NH4]+	KRURGYOKPVLRHQ-UHFFFAOYSA-L	O6S3	[O-]S(=O)(=O)SS(=O)(=O)[O-]	Other non-metal oxides	138.5880878
Xanthoaphin|C01863	547.1598972	-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	221.8753937
Xanthoaphin|C01863	529.1492972	-1	[M+H-H2O]+	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	220.4616899
Xanthoaphin|C01863	569.1418972	-1	[M+Na]+	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	223.5148891
Xanthoaphin|C01863	564.1864972	-1	[M+NH4]+	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	223.1535464
Xanthotoxin|C01864	217.0495588	-1	[M+H]+	QXKHYNVANLEOEG-UHFFFAOYSA-N	C12H8O4	COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2	8-methoxypsoralens	144.8820908
Xanthotoxin|C01864	199.0389588	-1	[M+H-H2O]+	QXKHYNVANLEOEG-UHFFFAOYSA-N	C12H8O4	COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2	8-methoxypsoralens	140.5331491
Xanthotoxin|C01864	239.0315588	-1	[M+Na]+	QXKHYNVANLEOEG-UHFFFAOYSA-N	C12H8O4	COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2	8-methoxypsoralens	150.1005418
Xanthotoxin|C01864	234.0761588	-1	[M+NH4]+	QXKHYNVANLEOEG-UHFFFAOYSA-N	C12H8O4	COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2	8-methoxypsoralens	148.9328133
Zopolrestat|C01865	420.062447	-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	189.1873673
Zopolrestat|C01865	402.051847	-1	[M+H-H2O]+	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	186.6962824
Zopolrestat|C01865	442.044447	-1	[M+Na]+	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	192.1338408
Zopolrestat|C01865	437.089047	-1	[M+NH4]+	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	191.4786598
(+)-Sabinone|C01868	151.1117652	-1	[M+H]+	PBLWMCQDAGOTPV-SCZZXKLOSA-N	C10H14O	CC(C)[C@@]12C[C@@H]1C(=C)C(=O)C2	Bicyclic monoterpenoids	131.4033202
(+)-Sabinone|C01868	133.1011652	-1	[M+H-H2O]+	PBLWMCQDAGOTPV-SCZZXKLOSA-N	C10H14O	CC(C)[C@@]12C[C@@H]1C(=C)C(=O)C2	Bicyclic monoterpenoids	127.0414287
(+)-Sabinone|C01868	173.0937652	-1	[M+Na]+	PBLWMCQDAGOTPV-SCZZXKLOSA-N	C10H14O	CC(C)[C@@]12C[C@@H]1C(=C)C(=O)C2	Bicyclic monoterpenoids	136.6420271
(+)-Sabinone|C01868	168.1383652	-1	[M+NH4]+	PBLWMCQDAGOTPV-SCZZXKLOSA-N	C10H14O	CC(C)[C@@]12C[C@@H]1C(=C)C(=O)C2	Bicyclic monoterpenoids	135.4693104
(-)-Sympatol|C01869	168.1019288	-1	[M+H]+	YRCWQPVGYLYSOX-VIFPVBQESA-N	C9H13NO2	CNC[C@@H](C1=CC=C(C=C1)O)O	1-hydroxy-2-unsubstituted benzenoids	137.8328149
(-)-Sympatol|C01869	150.0913288	-1	[M+H-H2O]+	YRCWQPVGYLYSOX-VIFPVBQESA-N	C9H13NO2	CNC[C@@H](C1=CC=C(C=C1)O)O	1-hydroxy-2-unsubstituted benzenoids	133.4979446
(-)-Sympatol|C01869	190.0839288	-1	[M+Na]+	YRCWQPVGYLYSOX-VIFPVBQESA-N	C9H13NO2	CNC[C@@H](C1=CC=C(C=C1)O)O	1-hydroxy-2-unsubstituted benzenoids	143.0368496
(-)-Sympatol|C01869	185.1285288	-1	[M+NH4]+	YRCWQPVGYLYSOX-VIFPVBQESA-N	C9H13NO2	CNC[C@@H](C1=CC=C(C=C1)O)O	1-hydroxy-2-unsubstituted benzenoids	141.8721099
Vicianin|C01870	428.1551462	-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	199.0065997
Vicianin|C01870	410.1445462	-1	[M+H-H2O]+	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	196.7539288
Vicianin|C01870	450.1371462	-1	[M+Na]+	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	201.6624004
Vicianin|C01870	445.1817462	-1	[M+NH4]+	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	201.0727107
1,4-Dithiane|C01871	121.0140423	-1	[M+H]+	LOZWAPSEEHRYPG-UHFFFAOYSA-N	C4H8S2	C1CSCCS1	Dithianes	120.208749
1,4-Dithiane|C01871	103.0034423	-1	[M+H-H2O]+	LOZWAPSEEHRYPG-UHFFFAOYSA-N	C4H8S2	C1CSCCS1	Dithianes	115.3815076
1,4-Dithiane|C01871	142.9960423	-1	[M+Na]+	LOZWAPSEEHRYPG-UHFFFAOYSA-N	C4H8S2	C1CSCCS1	Dithianes	126.0198713
1,4-Dithiane|C01871	138.0406423	-1	[M+NH4]+	LOZWAPSEEHRYPG-UHFFFAOYSA-N	C4H8S2	C1CSCCS1	Dithianes	124.7176995
2-Iodophenol|C01874	220.9458128	-1	[M+H]+	KQDJTBPASNJQFQ-UHFFFAOYSA-N	C6H5IO	C1=CC=C(C(=C1)O)I	O-iodophenols	144.8809461
2-Iodophenol|C01874	202.9352128	-1	[M+H-H2O]+	KQDJTBPASNJQFQ-UHFFFAOYSA-N	C6H5IO	C1=CC=C(C(=C1)O)I	O-iodophenols	140.4447364
2-Iodophenol|C01874	242.9278128	-1	[M+Na]+	KQDJTBPASNJQFQ-UHFFFAOYSA-N	C6H5IO	C1=CC=C(C(=C1)O)I	O-iodophenols	150.2050698
2-Iodophenol|C01874	237.9724128	-1	[M+NH4]+	KQDJTBPASNJQFQ-UHFFFAOYSA-N	C6H5IO	C1=CC=C(C(=C1)O)I	O-iodophenols	149.013602
2-Undecanone|C01875	171.1743655	-1	[M+H]+	KYWIYKKSMDLRDC-UHFFFAOYSA-N	C11H22O	CCCCCCCCCC(=O)C	Ketones	145.5756233
2-Undecanone|C01875	153.1637655	-1	[M+H-H2O]+	KYWIYKKSMDLRDC-UHFFFAOYSA-N	C11H22O	CCCCCCCCCC(=O)C	Ketones	141.6878219
2-Undecanone|C01875	193.1563655	-1	[M+Na]+	KYWIYKKSMDLRDC-UHFFFAOYSA-N	C11H22O	CCCCCCCCCC(=O)C	Ketones	150.2379665
2-Undecanone|C01875	188.2009655	-1	[M+NH4]+	KYWIYKKSMDLRDC-UHFFFAOYSA-N	C11H22O	CCCCCCCCCC(=O)C	Ketones	149.1949506
3-Oxosteroid|C01876	275.2369658	-1	[M+H]+	VMNRNUNYBVFVQI-UHFFFAOYSA-N	C19H30O	CC12CCCC1C3CCC4CC(=O)CCC4(C3CC2)C	Androgens and derivatives	171.9243993
3-Oxosteroid|C01876	257.2263658	-1	[M+H-H2O]+	VMNRNUNYBVFVQI-UHFFFAOYSA-N	C19H30O	CC12CCCC1C3CCC4CC(=O)CCC4(C3CC2)C	Androgens and derivatives	168.7100051
3-Oxosteroid|C01876	297.2189658	-1	[M+Na]+	VMNRNUNYBVFVQI-UHFFFAOYSA-N	C19H30O	CC12CCCC1C3CCC4CC(=O)CCC4(C3CC2)C	Androgens and derivatives	175.7597675
3-Oxosteroid|C01876	292.2635658	-1	[M+NH4]+	VMNRNUNYBVFVQI-UHFFFAOYSA-N	C19H30O	CC12CCCC1C3CCC4CC(=O)CCC4(C3CC2)C	Androgens and derivatives	174.9036427
4-Oxoproline|C01877	130.0498931	-1	[M+H]+	HFXAFXVXPMUQCQ-BYPYZUCNSA-N	C5H7NO3	C1[C@H](NCC1=O)C(=O)O	Proline and derivatives	127.5095264
4-Oxoproline|C01877	112.0392931	-1	[M+H-H2O]+	HFXAFXVXPMUQCQ-BYPYZUCNSA-N	C5H7NO3	C1[C@H](NCC1=O)C(=O)O	Proline and derivatives	122.8399474
4-Oxoproline|C01877	152.0318931	-1	[M+Na]+	HFXAFXVXPMUQCQ-BYPYZUCNSA-N	C5H7NO3	C1[C@H](NCC1=O)C(=O)O	Proline and derivatives	133.1252151
4-Oxoproline|C01877	147.0764931	-1	[M+NH4]+	HFXAFXVXPMUQCQ-BYPYZUCNSA-N	C5H7NO3	C1[C@H](NCC1=O)C(=O)O	Proline and derivatives	131.8673845
5-Oxoproline|C01879	130.0498931	-1	[M+H]+	ODHCTXKNWHHXJC-VKHMYHEASA-N	C5H7NO3	C1CC(=O)N[C@@H]1C(=O)O	Alpha amino acids and derivatives	128.0546885
5-Oxoproline|C01879	112.0392931	-1	[M+H-H2O]+	ODHCTXKNWHHXJC-VKHMYHEASA-N	C5H7NO3	C1CC(=O)N[C@@H]1C(=O)O	Alpha amino acids and derivatives	123.3935951
5-Oxoproline|C01879	152.0318931	-1	[M+Na]+	ODHCTXKNWHHXJC-VKHMYHEASA-N	C5H7NO3	C1CC(=O)N[C@@H]1C(=O)O	Alpha amino acids and derivatives	133.6599904
5-Oxoproline|C01879	147.0764931	-1	[M+NH4]+	ODHCTXKNWHHXJC-VKHMYHEASA-N	C5H7NO3	C1CC(=O)N[C@@H]1C(=O)O	Alpha amino acids and derivatives	132.404504
epsilon-Caprolactone|C01880	115.0753796	-1	[M+H]+	PAPBSGBWRJIAAV-UHFFFAOYSA-N	C6H10O2	C1CCC(=O)OCC1	Lactones	122.7692687
epsilon-Caprolactone|C01880	97.0647796	-1	[M+H-H2O]+	PAPBSGBWRJIAAV-UHFFFAOYSA-N	C6H10O2	C1CCC(=O)OCC1	Lactones	117.7486124
epsilon-Caprolactone|C01880	137.0573796	-1	[M+Na]+	PAPBSGBWRJIAAV-UHFFFAOYSA-N	C6H10O2	C1CCC(=O)OCC1	Lactones	128.8156489
epsilon-Caprolactone|C01880	132.1019796	-1	[M+NH4]+	PAPBSGBWRJIAAV-UHFFFAOYSA-N	C6H10O2	C1CCC(=O)OCC1	Lactones	127.4605243
7-Oxosteroid|C01881	275.2369658	-1	[M+H]+	YNUYWCOVJOACSH-UHFFFAOYSA-N	C19H30O	CC12CCCC1C3C(CC2)C4(CCCCC4CC3=O)C	Androstane steroids	170.7115484
7-Oxosteroid|C01881	257.2263658	-1	[M+H-H2O]+	YNUYWCOVJOACSH-UHFFFAOYSA-N	C19H30O	CC12CCCC1C3C(CC2)C4(CCCCC4CC3=O)C	Androstane steroids	167.4703498
7-Oxosteroid|C01881	297.2189658	-1	[M+Na]+	YNUYWCOVJOACSH-UHFFFAOYSA-N	C19H30O	CC12CCCC1C3C(CC2)C4(CCCCC4CC3=O)C	Androstane steroids	174.5795902
7-Oxosteroid|C01881	292.2635658	-1	[M+NH4]+	YNUYWCOVJOACSH-UHFFFAOYSA-N	C19H30O	CC12CCCC1C3C(CC2)C4(CCCCC4CC3=O)C	Androstane steroids	173.7161043
ADP-D-ribose|C01882	560.0789739	-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	214.5715107
ADP-D-ribose|C01882	542.0683739	-1	[M+H-H2O]+	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	213.132673
ADP-D-ribose|C01882	582.0609739	-1	[M+Na]+	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	216.2361312
ADP-D-ribose|C01882	577.1055739	-1	[M+NH4]+	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	215.8696563
Aminoacetone|C01888	74.0600639	-1	[M+H]+	BCDGQXUMWHRQCB-UHFFFAOYSA-N	C3H7NO	CC(=O)CN	Alpha-amino ketones	120.8356799
Aminoacetone|C01888	56.0494639	-1	[M+H-H2O]+	BCDGQXUMWHRQCB-UHFFFAOYSA-N	C3H7NO	CC(=O)CN	Alpha-amino ketones	116.3232047
Aminoacetone|C01888	96.0420639	-1	[M+Na]+	BCDGQXUMWHRQCB-UHFFFAOYSA-N	C3H7NO	CC(=O)CN	Alpha-amino ketones	126.2683115
Aminoacetone|C01888	91.0866639	-1	[M+NH4]+	BCDGQXUMWHRQCB-UHFFFAOYSA-N	C3H7NO	CC(=O)CN	Alpha-amino ketones	125.0509144
Asparagusate|C01892	150.9882215	-1	[M+H]+	AYGMEFRECNWRJC-UHFFFAOYSA-N	C4H6O2S2	C1C(CSS1)C(=O)O	1,2-dithiolane-4-carboxylic acids	128.6600975
Asparagusate|C01892	132.9776215	-1	[M+H-H2O]+	AYGMEFRECNWRJC-UHFFFAOYSA-N	C4H6O2S2	C1C(CSS1)C(=O)O	1,2-dithiolane-4-carboxylic acids	124.2044747
Asparagusate|C01892	172.9702215	-1	[M+Na]+	AYGMEFRECNWRJC-UHFFFAOYSA-N	C4H6O2S2	C1C(CSS1)C(=O)O	1,2-dithiolane-4-carboxylic acids	134.0134249
Asparagusate|C01892	168.0148215	-1	[M+NH4]+	AYGMEFRECNWRJC-UHFFFAOYSA-N	C4H6O2S2	C1C(CSS1)C(=O)O	1,2-dithiolane-4-carboxylic acids	132.8148505
Biotin amide|C01893	244.1114479	-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	154.7693395
Biotin amide|C01893	226.1008479	-1	[M+H-H2O]+	XFLVBMBRLSCJAI-ZKWXMUAHSA-N	C10H17N3O2S	C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)N)NC(=O)N2	Biotin and derivatives	151.2068412
Biotin amide|C01893	266.0934479	-1	[M+Na]+	XFLVBMBRLSCJAI-ZKWXMUAHSA-N	C10H17N3O2S	C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)N)NC(=O)N2	Biotin and derivatives	159.0272036
Biotin amide|C01893	261.1380479	-1	[M+NH4]+	XFLVBMBRLSCJAI-ZKWXMUAHSA-N	C10H17N3O2S	C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)N)NC(=O)N2	Biotin and derivatives	158.0760725
Biotinyl-CoA|C01894	994.2001081	-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	272.4700913
Biotinyl-CoA|C01894	976.1895081	-1	[M+H-H2O]+	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	273.2490172
Biotinyl-CoA|C01894	1016.182108	-1	[M+Na]+	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	271.4695801
Biotinyl-CoA|C01894	1011.226708	-1	[M+NH4]+	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	271.6998559
Camptothecin|C01897	349.1183071	-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	182.3003895
Camptothecin|C01897	331.1077071	-1	[M+H-H2O]+	VSJKWCGYPAHWDS-FQEVSTJZSA-N	C20H16N2O4	CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O	Camptothecins	179.0317396
Camptothecin|C01897	371.1003071	-1	[M+Na]+	VSJKWCGYPAHWDS-FQEVSTJZSA-N	C20H16N2O4	CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O	Camptothecins	186.1969484
Camptothecin|C01897	366.1449071	-1	[M+NH4]+	VSJKWCGYPAHWDS-FQEVSTJZSA-N	C20H16N2O4	CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O	Camptothecins	185.3275077
Cycloartenol|C01902	427.3934666	-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	214.8879754
Cycloartenol|C01902	409.3828666	-1	[M+H-H2O]+	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	213.1040394
Cycloartenol|C01902	449.3754666	-1	[M+Na]+	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	216.9945796
Cycloartenol|C01902	444.4200666	-1	[M+NH4]+	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	216.5264897
D-Hamamelose|C01906	181.0706882	-1	[M+H]+	LPZIZDWZKIXVRZ-DUVQVXGLSA-N	C6H12O6	C1[C@H]([C@H]([C@@](C(O1)O)(CO)O)O)O	Monosaccharides	138.858357
D-Hamamelose|C01906	163.0600882	-1	[M+H-H2O]+	LPZIZDWZKIXVRZ-DUVQVXGLSA-N	C6H12O6	C1[C@H]([C@H]([C@@](C(O1)O)(CO)O)O)O	Monosaccharides	134.5860747
D-Hamamelose|C01906	203.0526882	-1	[M+Na]+	LPZIZDWZKIXVRZ-DUVQVXGLSA-N	C6H12O6	C1[C@H]([C@H]([C@@](C(O1)O)(CO)O)O)O	Monosaccharides	143.9851299
D-Hamamelose|C01906	198.0972882	-1	[M+NH4]+	LPZIZDWZKIXVRZ-DUVQVXGLSA-N	C6H12O6	C1[C@H]([C@H]([C@@](C(O1)O)(CO)O)O)O	Monosaccharides	142.8378891
Daunorubicin|C01907	528.1864464	-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	220.8613265
Daunorubicin|C01907	510.1758464	-1	[M+H-H2O]+	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	219.1634462
Daunorubicin|C01907	550.1684464	-1	[M+Na]+	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	222.8448334
Daunorubicin|C01907	545.2130464	-1	[M+NH4]+	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	222.4062177
Dethiobiotin|C01909	215.1390426	-1	[M+H]+	AUTOLBMXDDTRRT-UHFFFAOYSA-N	C10H18N2O3	CC1C(NC(=O)N1)CCCCCC(=O)O	Medium-chain fatty acids	150.4379459
Dethiobiotin|C01909	197.1284426	-1	[M+H-H2O]+	AUTOLBMXDDTRRT-UHFFFAOYSA-N	C10H18N2O3	CC1C(NC(=O)N1)CCCCCC(=O)O	Medium-chain fatty acids	146.6490232
Dethiobiotin|C01909	237.1210426	-1	[M+Na]+	AUTOLBMXDDTRRT-UHFFFAOYSA-N	C10H18N2O3	CC1C(NC(=O)N1)CCCCCC(=O)O	Medium-chain fatty acids	154.9737789
Dethiobiotin|C01909	232.1656426	-1	[M+NH4]+	AUTOLBMXDDTRRT-UHFFFAOYSA-N	C10H18N2O3	CC1C(NC(=O)N1)CCCCCC(=O)O	Medium-chain fatty acids	153.9598368
Erythromycin|C01912	734.4685417	-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	259.9292225
Erythromycin|C01912	716.4579417	-1	[M+H-H2O]+	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	259.4298576
Erythromycin|C01912	756.4505417	-1	[M+Na]+	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	260.4721462
Erythromycin|C01912	751.4951417	-1	[M+NH4]+	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	260.3561196
Ferrocyanide|C01913	212.9606815	-1	[M+H]+	UETZVSHORCDDTH-UHFFFAOYSA-N	C6FeN6	[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+2]	NA	128.0102294
Ferrocyanide|C01913	194.9500815	-1	[M+H-H2O]+	UETZVSHORCDDTH-UHFFFAOYSA-N	C6FeN6	[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+2]	NA	126.1272969
Ferrocyanide|C01913	234.9426815	-1	[M+Na]+	UETZVSHORCDDTH-UHFFFAOYSA-N	C6FeN6	[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+2]	NA	130.2413352
Ferrocyanide|C01913	229.9872815	-1	[M+NH4]+	UETZVSHORCDDTH-UHFFFAOYSA-N	C6FeN6	[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+2]	NA	129.7448428
Gentamicin A|C01917	469.2504436	-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	209.7558755
Gentamicin A|C01917	451.2398436	-1	[M+H-H2O]+	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	207.9427776
Gentamicin A|C01917	491.2324436	-1	[M+Na]+	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	211.8779961
Gentamicin A|C01917	486.2770436	-1	[M+NH4]+	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	211.4083319
Geranoyl-CoA|C01920	918.2269744	-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	276.5266963
Geranoyl-CoA|C01920	900.2163744	-1	[M+H-H2O]+	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	277.0257838
Geranoyl-CoA|C01920	940.2089744	-1	[M+Na]+	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	275.862624
Geranoyl-CoA|C01920	935.2535744	-1	[M+NH4]+	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	276.0175525
Glycocholate|C01921	466.3163384	-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	214.6370861
Glycocholate|C01921	448.3057384	-1	[M+H-H2O]+	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	212.9701507
Glycocholate|C01921	488.2983384	-1	[M+Na]+	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	216.5880755
Glycocholate|C01921	483.3429384	-1	[M+NH4]+	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	216.1562899
Homoarginine|C01924	189.1346259	-1	[M+H]+	QUOGESRFPZDMMT-YFKPBYRVSA-N	C7H16N4O2	C(CCN=C(N)N)C[C@@H](C(=O)O)N	Alpha amino acids	141.7117701
Homoarginine|C01924	171.1240259	-1	[M+H-H2O]+	QUOGESRFPZDMMT-YFKPBYRVSA-N	C7H16N4O2	C(CCN=C(N)N)C[C@@H](C(=O)O)N	Alpha amino acids	138.0361093
Homoarginine|C01924	211.1166259	-1	[M+Na]+	QUOGESRFPZDMMT-YFKPBYRVSA-N	C7H16N4O2	C(CCN=C(N)N)C[C@@H](C(=O)O)N	Alpha amino acids	146.1128971
Homoarginine|C01924	206.1612259	-1	[M+NH4]+	QUOGESRFPZDMMT-YFKPBYRVSA-N	C7H16N4O2	C(CCN=C(N)N)C[C@@H](C(=O)O)N	Alpha amino acids	145.128983
Indomethacin|C01926	358.0840858	-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	181.3704949
Indomethacin|C01926	340.0734858	-1	[M+H-H2O]+	CGIGDMFJXJATDK-UHFFFAOYSA-N	C19H16ClNO4	CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)O	Benzoylindoles	178.3701965
Indomethacin|C01926	380.0660858	-1	[M+Na]+	CGIGDMFJXJATDK-UHFFFAOYSA-N	C19H16ClNO4	CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)O	Benzoylindoles	184.9389059
Indomethacin|C01926	375.1106858	-1	[M+NH4]+	CGIGDMFJXJATDK-UHFFFAOYSA-N	C19H16ClNO4	CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)O	Benzoylindoles	184.1434936
Isoflavanone|C01927	225.0910297	-1	[M+H]+	RTRZOHKLISMNRD-UHFFFAOYSA-N	C15H12O2	C1C(C(=O)C2=CC=CC=C2O1)C3=CC=CC=C3	Isoflavanones	150.6927669
Isoflavanone|C01927	207.0804297	-1	[M+H-H2O]+	RTRZOHKLISMNRD-UHFFFAOYSA-N	C15H12O2	C1C(C(=O)C2=CC=CC=C2O1)C3=CC=CC=C3	Isoflavanones	146.4207634
Isoflavanone|C01927	247.0730297	-1	[M+Na]+	RTRZOHKLISMNRD-UHFFFAOYSA-N	C15H12O2	C1C(C(=O)C2=CC=CC=C2O1)C3=CC=CC=C3	Isoflavanones	155.8171866
Isoflavanone|C01927	242.1176297	-1	[M+NH4]+	RTRZOHKLISMNRD-UHFFFAOYSA-N	C15H12O2	C1C(C(=O)C2=CC=CC=C2O1)C3=CC=CC=C3	Isoflavanones	154.6706657
L-Histidinal|C01929	140.081862	-1	[M+H]+	VYOIELONWKIZJS-YFKPBYRVSA-N	C6H9N3O	C1=C(NC=N1)C[C@@H](C=O)N	Aralkylamines	131.1629425
L-Histidinal|C01929	122.071262	-1	[M+H-H2O]+	VYOIELONWKIZJS-YFKPBYRVSA-N	C6H9N3O	C1=C(NC=N1)C[C@@H](C=O)N	Aralkylamines	126.6587705
L-Histidinal|C01929	162.063862	-1	[M+Na]+	VYOIELONWKIZJS-YFKPBYRVSA-N	C6H9N3O	C1=C(NC=N1)C[C@@H](C=O)N	Aralkylamines	136.5757104
L-Histidinal|C01929	157.108462	-1	[M+NH4]+	VYOIELONWKIZJS-YFKPBYRVSA-N	C6H9N3O	C1=C(NC=N1)C[C@@H](C=O)N	Aralkylamines	135.3637201
L-Lysinamide|C01930	146.1288122	-1	[M+H]+	HKXLAGBDJVHRQG-YFKPBYRVSA-N	C6H15N3O	C(CCN)C[C@@H](C(=O)N)N	Alpha amino acid amides	132.5637101
L-Lysinamide|C01930	128.1182122	-1	[M+H-H2O]+	HKXLAGBDJVHRQG-YFKPBYRVSA-N	C6H15N3O	C(CCN)C[C@@H](C(=O)N)N	Alpha amino acid amides	128.5756579
L-Lysinamide|C01930	168.1108122	-1	[M+Na]+	HKXLAGBDJVHRQG-YFKPBYRVSA-N	C6H15N3O	C(CCN)C[C@@H](C(=O)N)N	Alpha amino acid amides	137.3488311
L-Lysinamide|C01930	163.1554122	-1	[M+NH4]+	HKXLAGBDJVHRQG-YFKPBYRVSA-N	C6H15N3O	C(CCN)C[C@@H](C(=O)N)N	Alpha amino acid amides	136.2781017
L-Norleucine|C01933	132.1019288	-1	[M+H]+	LRQKBLKVPFOOQJ-YFKPBYRVSA-N	C6H13NO2	CCCC[C@@H](C(=O)O)N	L-alpha-amino acids	132.3689906
L-Norleucine|C01933	114.0913288	-1	[M+H-H2O]+	LRQKBLKVPFOOQJ-YFKPBYRVSA-N	C6H13NO2	CCCC[C@@H](C(=O)O)N	L-alpha-amino acids	128.2101905
L-Norleucine|C01933	154.0839288	-1	[M+Na]+	LRQKBLKVPFOOQJ-YFKPBYRVSA-N	C6H13NO2	CCCC[C@@H](C(=O)O)N	L-alpha-amino acids	137.3634468
L-Norleucine|C01933	149.1285288	-1	[M+NH4]+	LRQKBLKVPFOOQJ-YFKPBYRVSA-N	C6H13NO2	CCCC[C@@H](C(=O)O)N	L-alpha-amino acids	136.2454414
Maltohexaose|C01936	991.3348057	-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	275.2319246
Maltohexaose|C01936	973.3242057	-1	[M+H-H2O]+	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	276.0021443
Maltohexaose|C01936	1013.316806	-1	[M+Na]+	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	274.2466923
Maltohexaose|C01936	1008.361406	-1	[M+NH4]+	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	274.4730815
Methotrexate|C01937	455.178616	-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	204.4002307
Methotrexate|C01937	437.168016	-1	[M+H-H2O]+	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	202.4675798
Methotrexate|C01937	477.160616	-1	[M+Na]+	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	206.6675173
Methotrexate|C01937	472.205216	-1	[M+NH4]+	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	206.1652033
Naphthazarin|C01938	193.0495588	-1	[M+H]+	HQFIIOPDBQMRIE-UHFFFAOYSA-N	C10H8O4	C1CC(=O)C2=C(C=CC(=C2C1=O)O)O	NA	140.8724363
Naphthazarin|C01938	175.0389588	-1	[M+H-H2O]+	HQFIIOPDBQMRIE-UHFFFAOYSA-N	C10H8O4	C1CC(=O)C2=C(C=CC(=C2C1=O)O)O	NA	136.5716051
Naphthazarin|C01938	215.0315588	-1	[M+Na]+	HQFIIOPDBQMRIE-UHFFFAOYSA-N	C10H8O4	C1CC(=O)C2=C(C=CC(=C2C1=O)O)O	NA	146.0332878
Naphthazarin|C01938	210.0761588	-1	[M+NH4]+	HQFIIOPDBQMRIE-UHFFFAOYSA-N	C10H8O4	C1CC(=O)C2=C(C=CC(=C2C1=O)O)O	NA	144.8784376
Nonanoyl-CoA|C01942	908.2426245	-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	270.7120149
Nonanoyl-CoA|C01942	890.2320245	-1	[M+H-H2O]+	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	271.2563039
Nonanoyl-CoA|C01942	930.2246245	-1	[M+Na]+	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	269.9924127
Nonanoyl-CoA|C01942	925.2692245	-1	[M+NH4]+	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	270.1598929
Obtusifoliol|C01943	427.3934666	-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	212.8075709
Obtusifoliol|C01943	409.3828666	-1	[M+H-H2O]+	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	210.931998
Obtusifoliol|C01943	449.3754666	-1	[M+Na]+	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	215.024379
Obtusifoliol|C01943	444.4200666	-1	[M+NH4]+	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	214.5316048
Octanoyl-CoA|C01944	894.2269744	-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	267.6038298
Octanoyl-CoA|C01944	876.2163744	-1	[M+H-H2O]+	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	268.1260129
Octanoyl-CoA|C01944	916.2089744	-1	[M+Na]+	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	266.9093887
Octanoyl-CoA|C01944	911.2535744	-1	[M+NH4]+	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	267.0713716
Okadaic acid|C01945	805.4732928	-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	272.1877886
Okadaic acid|C01945	787.4626928	-1	[M+H-H2O]+	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	271.5604699
Okadaic acid|C01945	827.4552928	-1	[M+Na]+	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	272.9057301
Okadaic acid|C01945	822.4998928	-1	[M+NH4]+	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	272.7484477
Oleandomycin|C01946	688.4266769	-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	253.4897783
Oleandomycin|C01946	670.4160769	-1	[M+H-H2O]+	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	252.8196928
Oleandomycin|C01946	710.4086769	-1	[M+Na]+	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	254.2356117
Oleandomycin|C01946	705.4532769	-1	[M+NH4]+	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	254.0743708
Pentadecanal|C01948	227.2369658	-1	[M+H]+	XGQJZNCFDLXSIJ-UHFFFAOYSA-N	C15H30O	CCCCCCCCCCCCCCC=O	Fatty aldehydes	163.6753056
Pentadecanal|C01948	209.2263658	-1	[M+H-H2O]+	XGQJZNCFDLXSIJ-UHFFFAOYSA-N	C15H30O	CCCCCCCCCCCCCCC=O	Fatty aldehydes	160.3063202
Pentadecanal|C01948	249.2189658	-1	[M+Na]+	XGQJZNCFDLXSIJ-UHFFFAOYSA-N	C15H30O	CCCCCCCCCCCCCCC=O	Fatty aldehydes	167.7033707
Pentadecanal|C01948	244.2635658	-1	[M+NH4]+	XGQJZNCFDLXSIJ-UHFFFAOYSA-N	C15H30O	CCCCCCCCCCCCCCC=O	Fatty aldehydes	166.8034273
Pentan-2-one|C01949	87.08046502	-1	[M+H]+	XNLICIUVMPYHGG-UHFFFAOYSA-N	C5H10O	CCCC(=O)C	Ketones	121.9410649
Pentan-2-one|C01949	69.06986502	-1	[M+H-H2O]+	XNLICIUVMPYHGG-UHFFFAOYSA-N	C5H10O	CCCC(=O)C	Ketones	117.4439389
Pentan-2-one|C01949	109.062465	-1	[M+Na]+	XNLICIUVMPYHGG-UHFFFAOYSA-N	C5H10O	CCCC(=O)C	Ketones	127.3533196
Pentan-2-one|C01949	104.107065	-1	[M+NH4]+	XNLICIUVMPYHGG-UHFFFAOYSA-N	C5H10O	CCCC(=O)C	Ketones	126.1406723
Picolinamide|C01950	123.0553129	-1	[M+H]+	IBBMAWULFFBRKK-UHFFFAOYSA-N	C6H6N2O	C1=CC=NC(=C1)C(=O)N	Pyridinecarboxamides	124.8335654
Picolinamide|C01950	105.0447129	-1	[M+H-H2O]+	IBBMAWULFFBRKK-UHFFFAOYSA-N	C6H6N2O	C1=CC=NC(=C1)C(=O)N	Pyridinecarboxamides	119.925138
Picolinamide|C01950	145.0373129	-1	[M+Na]+	IBBMAWULFFBRKK-UHFFFAOYSA-N	C6H6N2O	C1=CC=NC(=C1)C(=O)N	Pyridinecarboxamides	130.741576
Picolinamide|C01950	140.0819129	-1	[M+NH4]+	IBBMAWULFFBRKK-UHFFFAOYSA-N	C6H6N2O	C1=CC=NC(=C1)C(=O)N	Pyridinecarboxamides	129.4177751
Piperitenone|C01951	151.1117652	-1	[M+H]+	HKZQJZIFODOLFR-UHFFFAOYSA-N	C10H14O	CC1=CC(=O)C(=C(C)C)CC1	Menthane monoterpenoids	130.6492209
Piperitenone|C01951	133.1011652	-1	[M+H-H2O]+	HKZQJZIFODOLFR-UHFFFAOYSA-N	C10H14O	CC1=CC(=O)C(=C(C)C)CC1	Menthane monoterpenoids	126.1279184
Piperitenone|C01951	173.0937652	-1	[M+Na]+	HKZQJZIFODOLFR-UHFFFAOYSA-N	C10H14O	CC1=CC(=O)C(=C(C)C)CC1	Menthane monoterpenoids	136.0827215
Piperitenone|C01951	168.1383652	-1	[M+NH4]+	HKZQJZIFODOLFR-UHFFFAOYSA-N	C10H14O	CC1=CC(=O)C(=C(C)C)CC1	Menthane monoterpenoids	134.8660733
Pregnenolone|C01953	317.2475305	-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	182.2796349
Pregnenolone|C01953	299.2369305	-1	[M+H-H2O]+	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	179.3547154
Pregnenolone|C01953	339.2295305	-1	[M+Na]+	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	185.7616472
Pregnenolone|C01953	334.2741305	-1	[M+NH4]+	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	184.9851754
Pyrazinamide|C01956	124.0505618	-1	[M+H]+	IPEHBUMCGVEMRF-UHFFFAOYSA-N	C5H5N3O	C1=CN=C(C=N1)C(=O)N	Pyrazines	126.4620376
Pyrazinamide|C01956	106.0399618	-1	[M+H-H2O]+	IPEHBUMCGVEMRF-UHFFFAOYSA-N	C5H5N3O	C1=CN=C(C=N1)C(=O)N	Pyrazines	121.6874444
Pyrazinamide|C01956	146.0325618	-1	[M+Na]+	IPEHBUMCGVEMRF-UHFFFAOYSA-N	C5H5N3O	C1=CN=C(C=N1)C(=O)N	Pyrazines	132.2064963
Pyrazinamide|C01956	141.0771618	-1	[M+NH4]+	IPEHBUMCGVEMRF-UHFFFAOYSA-N	C5H5N3O	C1=CN=C(C=N1)C(=O)N	Pyrazines	130.9195822
Secologanate|C01957	375.1285971	-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	185.9355708
Secologanate|C01957	357.1179971	-1	[M+H-H2O]+	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	183.2389864
Secologanate|C01957	397.1105971	-1	[M+Na]+	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	189.1327497
Secologanate|C01957	392.1551971	-1	[M+NH4]+	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	188.4210698
Taurocyamine|C01959	168.0437622	-1	[M+H]+	JKLRIMRKZBSSED-UHFFFAOYSA-N	C3H9N3O3S	C(CS(=O)(=O)O)N=C(N)N	Organosulfonic acids	136.5878278
Taurocyamine|C01959	150.0331622	-1	[M+H-H2O]+	JKLRIMRKZBSSED-UHFFFAOYSA-N	C3H9N3O3S	C(CS(=O)(=O)O)N=C(N)N	Organosulfonic acids	132.7443753
Taurocyamine|C01959	190.0257622	-1	[M+Na]+	JKLRIMRKZBSSED-UHFFFAOYSA-N	C3H9N3O3S	C(CS(=O)(=O)O)N=C(N)N	Organosulfonic acids	141.1952747
Taurocyamine|C01959	185.0703622	-1	[M+NH4]+	JKLRIMRKZBSSED-UHFFFAOYSA-N	C3H9N3O3S	C(CS(=O)(=O)O)N=C(N)N	Organosulfonic acids	140.1647083
Thalassemine|C01961	299.1115211	-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	165.2761857
Thalassemine|C01961	281.1009211	-1	[M+H-H2O]+	FRAIHXIYAIPKII-LURJTMIESA-N	C8H19N4O6P	CN(C)[C@@H](COP(=O)(O)OCCN=C(N)N)C(=O)O	L-alpha-amino acids	162.4207721
Thalassemine|C01961	321.0935211	-1	[M+Na]+	FRAIHXIYAIPKII-LURJTMIESA-N	C8H19N4O6P	CN(C)[C@@H](COP(=O)(O)OCCN=C(N)N)C(=O)O	L-alpha-amino acids	168.6718038
Thalassemine|C01961	316.1381211	-1	[M+NH4]+	FRAIHXIYAIPKII-LURJTMIESA-N	C8H19N4O6P	CN(C)[C@@H](COP(=O)(O)OCCN=C(N)N)C(=O)O	L-alpha-amino acids	167.9149588
Thiocysteine|C01962	153.9991205	-1	[M+H]+	XBKONSCREBSMCS-REOHCLBHSA-N	C3H7NO2S2	C([C@@H](C(=O)O)N)SS	Cysteine and derivatives	134.506296
Thiocysteine|C01962	135.9885205	-1	[M+H-H2O]+	XBKONSCREBSMCS-REOHCLBHSA-N	C3H7NO2S2	C([C@@H](C(=O)O)N)SS	Cysteine and derivatives	130.5855519
Thiocysteine|C01962	175.9811205	-1	[M+Na]+	XBKONSCREBSMCS-REOHCLBHSA-N	C3H7NO2S2	C([C@@H](C(=O)O)N)SS	Cysteine and derivatives	139.2088809
Thiocysteine|C01962	171.0257205	-1	[M+NH4]+	XBKONSCREBSMCS-REOHCLBHSA-N	C3H7NO2S2	C([C@@H](C(=O)O)N)SS	Cysteine and derivatives	138.1567932
Tolylacetate|C01963	151.0753796	-1	[M+H]+	CDJJKTLOZJAGIZ-UHFFFAOYSA-N	C9H10O2	CC1=CC=C(C=C1)OC(=O)C	Phenol esters	130.2332461
Tolylacetate|C01963	133.0647796	-1	[M+H-H2O]+	CDJJKTLOZJAGIZ-UHFFFAOYSA-N	C9H10O2	CC1=CC=C(C=C1)OC(=O)C	Phenol esters	125.6720385
Tolylacetate|C01963	173.0573796	-1	[M+Na]+	CDJJKTLOZJAGIZ-UHFFFAOYSA-N	C9H10O2	CC1=CC=C(C=C1)OC(=O)C	Phenol esters	135.7152704
Tolylacetate|C01963	168.1019796	-1	[M+NH4]+	CDJJKTLOZJAGIZ-UHFFFAOYSA-N	C9H10O2	CC1=CC=C(C=C1)OC(=O)C	Phenol esters	134.4877018
Tos-Ph-CH2Cl|C01964	281.0397784	-1	[M+H]+	SAIWYZORPMYQMI-UHFFFAOYSA-N	C14H13ClO2S	CC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)CCl	Tosyl compounds	160.948716
Tos-Ph-CH2Cl|C01964	263.0291784	-1	[M+H-H2O]+	SAIWYZORPMYQMI-UHFFFAOYSA-N	C14H13ClO2S	CC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)CCl	Tosyl compounds	157.3365883
Tos-Ph-CH2Cl|C01964	303.0217784	-1	[M+Na]+	SAIWYZORPMYQMI-UHFFFAOYSA-N	C14H13ClO2S	CC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)CCl	Tosyl compounds	165.2646932
Tos-Ph-CH2Cl|C01964	298.0663784	-1	[M+NH4]+	SAIWYZORPMYQMI-UHFFFAOYSA-N	C14H13ClO2S	CC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)CCl	Tosyl compounds	164.300696
Trimethoprim|C01965	291.1451906	-1	[M+H]+	IEDVJHCEMCRBQM-UHFFFAOYSA-N	C14H18N4O3	COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N	Anisoles	168.712283
Trimethoprim|C01965	273.1345906	-1	[M+H-H2O]+	IEDVJHCEMCRBQM-UHFFFAOYSA-N	C14H18N4O3	COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N	Anisoles	165.2034167
Trimethoprim|C01965	313.1271906	-1	[M+Na]+	IEDVJHCEMCRBQM-UHFFFAOYSA-N	C14H18N4O3	COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N	Anisoles	172.9022215
Trimethoprim|C01965	308.1717906	-1	[M+NH4]+	IEDVJHCEMCRBQM-UHFFFAOYSA-N	C14H18N4O3	COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N	Anisoles	171.9666349
Ubiquinone-9|C01967	795.6286118	-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	296.952615
Ubiquinone-9|C01967	777.6180118	-1	[M+H-H2O]+	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	296.4551816
Ubiquinone-9|C01967	817.6106118	-1	[M+Na]+	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	297.5180617
Ubiquinone-9|C01967	812.6552118	-1	[M+NH4]+	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	297.3945802
Undecaprenol|C01968	765.7272037	-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	279.3576335
Undecaprenol|C01968	747.7166037	-1	[M+H-H2O]+	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	278.7157881
Undecaprenol|C01968	787.7092037	-1	[M+Na]+	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	280.1103284
Undecaprenol|C01968	782.7538037	-1	[M+NH4]+	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	279.9435889
Xanthommatin|C01969	424.0775645	-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	191.9095751
Xanthommatin|C01969	406.0669645	-1	[M+H-H2O]+	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	189.4935613
Xanthommatin|C01969	446.0595645	-1	[M+Na]+	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	194.7647033
Xanthommatin|C01969	441.1041645	-1	[M+NH4]+	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	194.1300857
(R)-Mandelate|C01983	153.0546442	-1	[M+H]+	IWYDHOAUDWTVEP-SSDOTTSWSA-N	C8H8O3	C1=CC=C(C=C1)[C@H](C(=O)O)O	Benzene and substituted derivatives	133.1299954
(R)-Mandelate|C01983	135.0440442	-1	[M+H-H2O]+	IWYDHOAUDWTVEP-SSDOTTSWSA-N	C8H8O3	C1=CC=C(C=C1)[C@H](C(=O)O)O	Benzene and substituted derivatives	128.5965054
(R)-Mandelate|C01983	175.0366442	-1	[M+Na]+	IWYDHOAUDWTVEP-SSDOTTSWSA-N	C8H8O3	C1=CC=C(C=C1)[C@H](C(=O)O)O	Benzene and substituted derivatives	138.5775466
(R)-Mandelate|C01983	170.0812442	-1	[M+NH4]+	IWYDHOAUDWTVEP-SSDOTTSWSA-N	C8H8O3	C1=CC=C(C=C1)[C@H](C(=O)O)O	Benzene and substituted derivatives	137.3578106
16-Oxosteroid|C01986	291.2318804	-1	[M+H]+	WDSIJVKJXHSMCM-UHFFFAOYSA-N	C19H30O2	CC12CCC3C(C1CC(=O)C2)CCC4C3(CCC(C4)O)C	Androgens and derivatives	175.9144155
16-Oxosteroid|C01986	273.2212804	-1	[M+H-H2O]+	WDSIJVKJXHSMCM-UHFFFAOYSA-N	C19H30O2	CC12CCC3C(C1CC(=O)C2)CCC4C3(CCC(C4)O)C	Androgens and derivatives	172.8425138
16-Oxosteroid|C01986	313.2138804	-1	[M+Na]+	WDSIJVKJXHSMCM-UHFFFAOYSA-N	C19H30O2	CC12CCC3C(C1CC(=O)C2)CCC4C3(CCC(C4)O)C	Androgens and derivatives	179.5750357
16-Oxosteroid|C01986	308.2584804	-1	[M+NH4]+	WDSIJVKJXHSMCM-UHFFFAOYSA-N	C19H30O2	CC12CCC3C(C1CC(=O)C2)CCC4C3(CCC(C4)O)C	Androgens and derivatives	178.7583806
2-Aminophenol|C01987	110.0600639	-1	[M+H]+	CDAWCLOXVUBKRW-UHFFFAOYSA-N	C6H7NO	C1=CC=C(C(=C1)N)O	Aniline and substituted anilines	123.6482819
2-Aminophenol|C01987	92.0494639	-1	[M+H-H2O]+	CDAWCLOXVUBKRW-UHFFFAOYSA-N	C6H7NO	C1=CC=C(C(=C1)N)O	Aniline and substituted anilines	118.6855655
2-Aminophenol|C01987	132.0420639	-1	[M+Na]+	CDAWCLOXVUBKRW-UHFFFAOYSA-N	C6H7NO	C1=CC=C(C(=C1)N)O	Aniline and substituted anilines	129.6237315
2-Aminophenol|C01987	127.0866639	-1	[M+NH4]+	CDAWCLOXVUBKRW-UHFFFAOYSA-N	C6H7NO	C1=CC=C(C(=C1)N)O	Aniline and substituted anilines	128.2846168
2-Nitrophenol|C01988	140.0342431	-1	[M+H]+	IQUPABOKLQSFBK-UHFFFAOYSA-N	C6H5NO3	C1=CC=C(C(=C1)[N+](=O)[O-])O	Nitrophenols	128.3187737
2-Nitrophenol|C01988	122.0236431	-1	[M+H-H2O]+	IQUPABOKLQSFBK-UHFFFAOYSA-N	C6H5NO3	C1=CC=C(C(=C1)[N+](=O)[O-])O	Nitrophenols	123.6529748
2-Nitrophenol|C01988	162.0162431	-1	[M+Na]+	IQUPABOKLQSFBK-UHFFFAOYSA-N	C6H5NO3	C1=CC=C(C(=C1)[N+](=O)[O-])O	Nitrophenols	133.9290655
2-Nitrophenol|C01988	157.0608431	-1	[M+NH4]+	IQUPABOKLQSFBK-UHFFFAOYSA-N	C6H5NO3	C1=CC=C(C(=C1)[N+](=O)[O-])O	Nitrophenols	132.6725259
3-Ethylmalate|C01989	163.0601235	-1	[M+H]+	JUCRENBZZQKFGK-UHFFFAOYSA-N	C6H10O5	CCC(C(C(=O)O)O)C(=O)O	Hydroxy fatty acids	137.5964166
3-Ethylmalate|C01989	145.0495235	-1	[M+H-H2O]+	JUCRENBZZQKFGK-UHFFFAOYSA-N	C6H10O5	CCC(C(C(=O)O)O)C(=O)O	Hydroxy fatty acids	133.627024
3-Ethylmalate|C01989	185.0421235	-1	[M+Na]+	JUCRENBZZQKFGK-UHFFFAOYSA-N	C6H10O5	CCC(C(C(=O)O)O)C(=O)O	Hydroxy fatty acids	142.3573017
3-Ethylmalate|C01989	180.0867235	-1	[M+NH4]+	JUCRENBZZQKFGK-UHFFFAOYSA-N	C6H10O5	CCC(C(C(=O)O)O)C(=O)O	Hydroxy fatty acids	141.2921746
3-Oxalomalate|C01990	207.0135672	-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	143.3395375
3-Oxalomalate|C01990	189.0029672	-1	[M+H-H2O]+	YILAUJBAPQXZGM-UHFFFAOYSA-N	C6H6O8	C(C(C(=O)O)O)(C(=O)C(=O)O)C(=O)O	Tricarboxylic acids and derivatives	139.6408609
3-Oxalomalate|C01990	228.9955672	-1	[M+Na]+	YILAUJBAPQXZGM-UHFFFAOYSA-N	C6H6O8	C(C(C(=O)O)O)(C(=O)C(=O)O)C(=O)O	Tricarboxylic acids and derivatives	147.7674428
3-Oxalomalate|C01990	224.0401672	-1	[M+NH4]+	YILAUJBAPQXZGM-UHFFFAOYSA-N	C6H6O8	C(C(C(=O)O)O)(C(=O)C(=O)O)C(=O)O	Tricarboxylic acids and derivatives	146.7776174
5'-Oxoinosine|C01993	267.0724195	-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	159.5364163
5'-Oxoinosine|C01993	249.0618195	-1	[M+H-H2O]+	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	155.8640764
5'-Oxoinosine|C01993	289.0544195	-1	[M+Na]+	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	163.9261439
5'-Oxoinosine|C01993	284.0990195	-1	[M+NH4]+	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	162.9454986
Acetone oxime|C01995	74.0600639	-1	[M+H]+	PXAJQJMDEXJWFB-UHFFFAOYSA-N	C3H7NO	CC(=NO)C	Ketoximes	121.9368952
Acetone oxime|C01995	56.0494639	-1	[M+H-H2O]+	PXAJQJMDEXJWFB-UHFFFAOYSA-N	C3H7NO	CC(=NO)C	Ketoximes	117.4630997
Acetone oxime|C01995	96.0420639	-1	[M+Na]+	PXAJQJMDEXJWFB-UHFFFAOYSA-N	C3H7NO	CC(=NO)C	Ketoximes	127.3221766
Acetone oxime|C01995	91.0866639	-1	[M+NH4]+	PXAJQJMDEXJWFB-UHFFFAOYSA-N	C3H7NO	CC(=NO)C	Ketoximes	126.1154665
Acetylcholine|C01996	147.1254039	-1	[M+H]+	OIPILFWXSMYKGL-UHFFFAOYSA-N	C7H16NO2	CC(=O)OCC[N+](C)(C)C	Acyl cholines	131.7818862
Acetylcholine|C01996	129.1148039	-1	[M+H-H2O]+	OIPILFWXSMYKGL-UHFFFAOYSA-N	C7H16NO2	CC(=O)OCC[N+](C)(C)C	Acyl cholines	128.0280688
Acetylcholine|C01996	169.1074039	-1	[M+Na]+	OIPILFWXSMYKGL-UHFFFAOYSA-N	C7H16NO2	CC(=O)OCC[N+](C)(C)C	Acyl cholines	136.2820043
Acetylcholine|C01996	164.1520039	-1	[M+NH4]+	OIPILFWXSMYKGL-UHFFFAOYSA-N	C7H16NO2	CC(=O)OCC[N+](C)(C)C	Acyl cholines	135.2754335
Aristolochene|C02004	205.195101	-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	148.4589667
Aristolochene|C02004	187.184501	-1	[M+H-H2O]+	YONHOSLUBQJXPR-KCQAQPDRSA-N	C15H24	C[C@H]1CCCC2=CC[C@@H](C[C@]12C)C(=C)C	Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids	144.4666853
Aristolochene|C02004	227.177101	-1	[M+Na]+	YONHOSLUBQJXPR-KCQAQPDRSA-N	C15H24	C[C@H]1CCCC2=CC[C@@H](C[C@]12C)C(=C)C	Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids	153.2453396
Aristolochene|C02004	222.221701	-1	[M+NH4]+	YONHOSLUBQJXPR-KCQAQPDRSA-N	C15H24	C[C@H]1CCCC2=CC[C@@H](C[C@]12C)C(=C)C	Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids	152.1746979
Aspulvinone E|C02006	297.0757736	-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	170.6231585
Aspulvinone E|C02006	279.0651736	-1	[M+H-H2O]+	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	166.9124443
Aspulvinone E|C02006	319.0577736	-1	[M+Na]+	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	175.0591286
Aspulvinone E|C02006	314.1023736	-1	[M+NH4]+	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	174.0681139
Aspulvinone G|C02007	313.0706882	-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	174.0139307
Aspulvinone G|C02007	295.0600882	-1	[M+H-H2O]+	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	170.4287762
Aspulvinone G|C02007	335.0526882	-1	[M+Na]+	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	178.2960889
Aspulvinone G|C02007	330.0972882	-1	[M+NH4]+	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	177.3397986
Aspulvinone H|C02008	433.2009742	-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	212.0696888
Aspulvinone H|C02008	415.1903742	-1	[M+H-H2O]+	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	209.4571771
Aspulvinone H|C02008	455.1829742	-1	[M+Na]+	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	215.169884
Aspulvinone H|C02008	450.2275742	-1	[M+NH4]+	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	214.479521
Benzimidazole|C02009	119.0603982	-1	[M+H]+	HYZJCKYKOHLVJF-UHFFFAOYSA-N	C7H6N2	C1=CC=C2C(=C1)NC=N2	Benzimidazoles	123.7551834
Benzimidazole|C02009	101.0497982	-1	[M+H-H2O]+	HYZJCKYKOHLVJF-UHFFFAOYSA-N	C7H6N2	C1=CC=C2C(=C1)NC=N2	Benzimidazoles	118.735634
Benzimidazole|C02009	141.0423982	-1	[M+Na]+	HYZJCKYKOHLVJF-UHFFFAOYSA-N	C7H6N2	C1=CC=C2C(=C1)NC=N2	Benzimidazoles	129.7999021
Benzimidazole|C02009	136.0869982	-1	[M+NH4]+	HYZJCKYKOHLVJF-UHFFFAOYSA-N	C7H6N2	C1=CC=C2C(=C1)NC=N2	Benzimidazoles	128.4451816
Blasticidin S|C02010	423.2099161	-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	196.1997919
Blasticidin S|C02010	405.1993161	-1	[M+H-H2O]+	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	194.0807127
Blasticidin S|C02010	445.1919161	-1	[M+Na]+	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	198.6942475
Blasticidin S|C02010	440.2365161	-1	[M+NH4]+	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	198.1407639
Cellotetraose|C02013	667.2291587	-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	238.4182309
Cellotetraose|C02013	649.2185587	-1	[M+H-H2O]+	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	237.8789417
Cellotetraose|C02013	689.2111587	-1	[M+Na]+	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	238.9962629
Cellotetraose|C02013	684.2557587	-1	[M+NH4]+	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	238.8736301
Cyanopyrazine|C02018	106.0399971	-1	[M+H]+	PMSVVUSIPKHUMT-UHFFFAOYSA-N	C5H3N3	C1=CN=C(C=N1)C#N	Pyrazines	121.8901517
Cyanopyrazine|C02018	88.0293971	-1	[M+H-H2O]+	PMSVVUSIPKHUMT-UHFFFAOYSA-N	C5H3N3	C1=CN=C(C=N1)C#N	Pyrazines	116.9330242
Cyanopyrazine|C02018	128.0219971	-1	[M+Na]+	PMSVVUSIPKHUMT-UHFFFAOYSA-N	C5H3N3	C1=CN=C(C=N1)C#N	Pyrazines	127.8593052
Cyanopyrazine|C02018	123.0665971	-1	[M+NH4]+	PMSVVUSIPKHUMT-UHFFFAOYSA-N	C5H3N3	C1=CN=C(C=N1)C#N	Pyrazines	126.5215596
Cyclopentanol|C02020	87.08046502	-1	[M+H]+	XCIXKGXIYUWCLL-UHFFFAOYSA-N	C5H10O	C1CCC(C1)O	Cyclopentanols	120.5082198
Cyclopentanol|C02020	69.06986502	-1	[M+H-H2O]+	XCIXKGXIYUWCLL-UHFFFAOYSA-N	C5H10O	C1CCC(C1)O	Cyclopentanols	115.48227
Cyclopentanol|C02020	109.062465	-1	[M+Na]+	XCIXKGXIYUWCLL-UHFFFAOYSA-N	C5H10O	C1CCC(C1)O	Cyclopentanols	126.5636286
Cyclopentanol|C02020	104.107065	-1	[M+NH4]+	XCIXKGXIYUWCLL-UHFFFAOYSA-N	C5H10O	C1CCC(C1)O	Cyclopentanols	125.2062245
D-Erythrulose|C02022	121.0495588	-1	[M+H]+	UQPHVQVXLPRNCX-GSVOUGTGSA-N	C4H8O4	C([C@H](C(=O)CO)O)O	Monosaccharides	128.6157472
D-Erythrulose|C02022	103.0389588	-1	[M+H-H2O]+	UQPHVQVXLPRNCX-GSVOUGTGSA-N	C4H8O4	C([C@H](C(=O)CO)O)O	Monosaccharides	124.4058562
D-Erythrulose|C02022	143.0315588	-1	[M+Na]+	UQPHVQVXLPRNCX-GSVOUGTGSA-N	C4H8O4	C([C@H](C(=O)CO)O)O	Monosaccharides	133.6736284
D-Erythrulose|C02022	138.0761588	-1	[M+NH4]+	UQPHVQVXLPRNCX-GSVOUGTGSA-N	C4H8O4	C([C@H](C(=O)CO)O)O	Monosaccharides	132.5412247
Deoxycytosine|C02026	98.07129728	-1	[M+H]+	KQYVZLXCACFZRW-UHFFFAOYSA-N	C4H7N3	C1NC(=CC=N1)N	NA	119.8909342
Deoxycytosine|C02026	80.06069728	-1	[M+H-H2O]+	KQYVZLXCACFZRW-UHFFFAOYSA-N	C4H7N3	C1NC(=CC=N1)N	NA	114.7855955
Deoxycytosine|C02026	120.0532973	-1	[M+Na]+	KQYVZLXCACFZRW-UHFFFAOYSA-N	C4H7N3	C1NC(=CC=N1)N	NA	126.042229
Deoxycytosine|C02026	115.0978973	-1	[M+NH4]+	KQYVZLXCACFZRW-UHFFFAOYSA-N	C4H7N3	C1NC(=CC=N1)N	NA	124.6633068
Deoxylimonate|C02027	473.2170182	-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	209.8540897
Deoxylimonate|C02027	455.2064182	-1	[M+H-H2O]+	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	207.8166122
Deoxylimonate|C02027	495.1990182	-1	[M+Na]+	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	212.2544145
Deoxylimonate|C02027	490.2436182	-1	[M+NH4]+	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	211.7216213
Dihydrozeatin|C02029	222.1349602	-1	[M+H]+	XXFACTAYGKKOQB-ZETCQYMHSA-N	C10H15N5O	C[C@@H](CCNC1=NC=NC2=C1NC=N2)CO	6-alkylaminopurines	150.5369849
Dihydrozeatin|C02029	204.1243602	-1	[M+H-H2O]+	XXFACTAYGKKOQB-ZETCQYMHSA-N	C10H15N5O	C[C@@H](CCNC1=NC=NC2=C1NC=N2)CO	6-alkylaminopurines	146.7375833
Dihydrozeatin|C02029	244.1169602	-1	[M+Na]+	XXFACTAYGKKOQB-ZETCQYMHSA-N	C10H15N5O	C[C@@H](CCNC1=NC=NC2=C1NC=N2)CO	6-alkylaminopurines	155.0844106
Dihydrozeatin|C02029	239.1615602	-1	[M+NH4]+	XXFACTAYGKKOQB-ZETCQYMHSA-N	C10H15N5O	C[C@@H](CCNC1=NC=NC2=C1NC=N2)CO	6-alkylaminopurines	154.0679699
Farnesoyl-CoA|C02030	986.2895747	-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	293.6739924
Farnesoyl-CoA|C02030	968.2789747	-1	[M+H-H2O]+	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	294.1519593
Farnesoyl-CoA|C02030	1008.271575	-1	[M+Na]+	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	293.0443161
Farnesoyl-CoA|C02030	1003.316175	-1	[M+NH4]+	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	293.1906664
Gentamicin C2|C02033	464.307899	-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	213.5135227
Gentamicin C2|C02033	446.297299	-1	[M+H-H2O]+	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	211.7259589
Gentamicin C2|C02033	486.289899	-1	[M+Na]+	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	215.6055528
Gentamicin C2|C02033	481.334499	-1	[M+NH4]+	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	215.1425686
Gibberellin A19|C02034	363.1802388	-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	183.2548289
Gibberellin A19|C02034	345.1696388	-1	[M+H-H2O]+	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	180.6803733
Gibberellin A19|C02034	385.1622388	-1	[M+Na]+	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	186.3067518
Gibberellin A19|C02034	380.2068388	-1	[M+NH4]+	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	185.6274502
Gibberellin A20|C02035	333.1696741	-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	177.4389476
Gibberellin A20|C02035	315.1590741	-1	[M+H-H2O]+	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	174.5971622
Gibberellin A20|C02035	355.1516741	-1	[M+Na]+	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	180.8169871
Gibberellin A20|C02035	350.1962741	-1	[M+NH4]+	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	180.0641919
Glycylglycine|C02037	133.0607922	-1	[M+H]+	YMAWOPBAYDPSLA-UHFFFAOYSA-N	C4H8N2O3	C(C(=O)NCC(=O)O)N	Dipeptides	129.578955
Glycylglycine|C02037	115.0501922	-1	[M+H-H2O]+	YMAWOPBAYDPSLA-UHFFFAOYSA-N	C4H8N2O3	C(C(=O)NCC(=O)O)N	Dipeptides	125.5386093
Glycylglycine|C02037	155.0427922	-1	[M+Na]+	YMAWOPBAYDPSLA-UHFFFAOYSA-N	C4H8N2O3	C(C(=O)NCC(=O)O)N	Dipeptides	134.4291032
Glycylglycine|C02037	150.0873922	-1	[M+NH4]+	YMAWOPBAYDPSLA-UHFFFAOYSA-N	C4H8N2O3	C(C(=O)NCC(=O)O)N	Dipeptides	133.3436016
Hydroxyindole|C02040	134.0600639	-1	[M+H]+	NLMQHXUGJIAKTH-UHFFFAOYSA-N	C8H7NO	C1=CC2=C(C=CN2)C(=C1)O	Hydroxyindoles	126.0365586
Hydroxyindole|C02040	116.0494639	-1	[M+H-H2O]+	NLMQHXUGJIAKTH-UHFFFAOYSA-N	C8H7NO	C1=CC2=C(C=CN2)C(=C1)O	Hydroxyindoles	121.0929202
Hydroxyindole|C02040	156.0420639	-1	[M+Na]+	NLMQHXUGJIAKTH-UHFFFAOYSA-N	C8H7NO	C1=CC2=C(C=CN2)C(=C1)O	Hydroxyindoles	131.9869438
Hydroxyindole|C02040	151.0866639	-1	[M+NH4]+	NLMQHXUGJIAKTH-UHFFFAOYSA-N	C8H7NO	C1=CC2=C(C=CN2)C(=C1)O	Hydroxyindoles	130.6536478
Eicosanoyl-CoA|C02041	1062.414775	-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	305.4051337
Eicosanoyl-CoA|C02041	1044.404175	-1	[M+H-H2O]+	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	305.95338
Eicosanoyl-CoA|C02041	1084.396775	-1	[M+Na]+	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	304.6999982
Eicosanoyl-CoA|C02041	1079.441375	-1	[M+NH4]+	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	304.8623718
Indolelactate|C02043	206.0811933	-1	[M+H]+	XGILAAMKEQUXLS-UHFFFAOYSA-N	C11H11NO3	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)O	Indolyl carboxylic acids and derivatives	146.0249049
Indolelactate|C02043	188.0705933	-1	[M+H-H2O]+	XGILAAMKEQUXLS-UHFFFAOYSA-N	C11H11NO3	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)O	Indolyl carboxylic acids and derivatives	141.8902759
Indolelactate|C02043	228.0631933	-1	[M+Na]+	XGILAAMKEQUXLS-UHFFFAOYSA-N	C11H11NO3	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)O	Indolyl carboxylic acids and derivatives	150.9820458
Indolelactate|C02043	223.1077933	-1	[M+NH4]+	XGILAAMKEQUXLS-UHFFFAOYSA-N	C11H11NO3	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)O	Indolyl carboxylic acids and derivatives	149.8731963
Linoleoyl-CoA|C02050	1030.352175	-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	296.8465444
Linoleoyl-CoA|C02050	1012.341575	-1	[M+H-H2O]+	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	297.4013568
Linoleoyl-CoA|C02050	1052.334175	-1	[M+Na]+	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	296.1282119
Linoleoyl-CoA|C02050	1047.378775	-1	[M+NH4]+	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	296.2940552
Phylloquinone|C02059	451.3570811	-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	221.0538409
Phylloquinone|C02059	433.3464811	-1	[M+H-H2O]+	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	219.0583257
Phylloquinone|C02059	473.3390811	-1	[M+Na]+	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	223.4152998
Phylloquinone|C02059	468.3836811	-1	[M+NH4]+	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	222.8900846
Phytanoyl-CoA|C02060	1062.414775	-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	310.6266535
Phytanoyl-CoA|C02060	1044.404175	-1	[M+H-H2O]+	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	311.0294698
Phytanoyl-CoA|C02060	1084.396775	-1	[M+Na]+	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	310.0999623
Phytanoyl-CoA|C02060	1079.441375	-1	[M+NH4]+	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	310.2220221
Prostanoic acid|C02064	311.2944808	-1	[M+H]+	WGJJROVFWIXTPA-OALUTQOASA-N	C20H38O2	CCCCCCCC[C@H]1CCC[C@@H]1CCCCCCC(=O)O	Long-chain fatty acids	188.0672029
Prostanoic acid|C02064	293.2838808	-1	[M+H-H2O]+	WGJJROVFWIXTPA-OALUTQOASA-N	C20H38O2	CCCCCCCC[C@H]1CCC[C@@H]1CCCCCCC(=O)O	Long-chain fatty acids	185.3141016
Prostanoic acid|C02064	333.2764808	-1	[M+Na]+	WGJJROVFWIXTPA-OALUTQOASA-N	C20H38O2	CCCCCCCC[C@H]1CCC[C@@H]1CCCCCCC(=O)O	Long-chain fatty acids	191.3414216
Prostanoic acid|C02064	328.3210808	-1	[M+NH4]+	WGJJROVFWIXTPA-OALUTQOASA-N	C20H38O2	CCCCCCCC[C@H]1CCC[C@@H]1CCCCCCC(=O)O	Long-chain fatty acids	190.6116064
Pseudouridine|C02067	245.0768362	-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	155.0288377
Pseudouridine|C02067	227.0662362	-1	[M+H-H2O]+	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	151.1448446
Pseudouridine|C02067	267.0588362	-1	[M+Na]+	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	159.6777291
Pseudouridine|C02067	262.1034362	-1	[M+NH4]+	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	158.6385856
Raucaffricine|C02074	513.2231662	-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	219.3470764
Raucaffricine|C02074	495.2125662	-1	[M+H-H2O]+	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	217.7114919
Raucaffricine|C02074	535.2051662	-1	[M+Na]+	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	221.2555422
Raucaffricine|C02074	530.2497662	-1	[M+NH4]+	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	220.8337478
Sedoheptulose|C02076	211.0812529	-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	147.1362958
Sedoheptulose|C02076	193.0706529	-1	[M+H-H2O]+	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	143.1230316
Sedoheptulose|C02076	233.0632529	-1	[M+Na]+	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	151.9451076
Sedoheptulose|C02076	228.1078529	-1	[M+NH4]+	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	150.8697127
Semicarbazide|C02077	76.05056182	-1	[M+H]+	DUIOPKIIICUYRZ-UHFFFAOYSA-N	CH5N3O	C(=O)(N)NN	Carboximidic acids and derivatives	125.3670821
Semicarbazide|C02077	58.03996182	-1	[M+H-H2O]+	DUIOPKIIICUYRZ-UHFFFAOYSA-N	CH5N3O	C(=O)(N)NN	Carboximidic acids and derivatives	120.9894098
Semicarbazide|C02077	98.03256182	-1	[M+Na]+	DUIOPKIIICUYRZ-UHFFFAOYSA-N	CH5N3O	C(=O)(N)NN	Carboximidic acids and derivatives	130.634925
Semicarbazide|C02077	93.07716182	-1	[M+NH4]+	DUIOPKIIICUYRZ-UHFFFAOYSA-N	CH5N3O	C(=O)(N)NN	Carboximidic acids and derivatives	129.4546986
Spectinomycin|C02078	333.1656513	-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	178.6720158
Spectinomycin|C02078	315.1550513	-1	[M+H-H2O]+	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	175.7794588
Spectinomycin|C02078	355.1476513	-1	[M+Na]+	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	182.1091963
Spectinomycin|C02078	350.1922513	-1	[M+NH4]+	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	181.3433416
Staurosporine|C02079	467.2077909	-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	212.5321258
Staurosporine|C02079	449.1971909	-1	[M+H-H2O]+	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	210.3116048
Staurosporine|C02079	489.1897909	-1	[M+Na]+	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	215.1530892
Staurosporine|C02079	484.2343909	-1	[M+NH4]+	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	214.5708269
Stipitatonate|C02080	209.0080879	-1	[M+H]+	IECSWTFJOUGQFO-UHFFFAOYSA-N	C9H4O6	C1=C2C(=C(C=C(C1=O)O)O)C(=O)OC2=O	Tropolones	142.5810451
Stipitatonate|C02080	190.9974879	-1	[M+H-H2O]+	IECSWTFJOUGQFO-UHFFFAOYSA-N	C9H4O6	C1=C2C(=C(C=C(C1=O)O)O)C(=O)OC2=O	Tropolones	138.3618509
Stipitatonate|C02080	230.9900879	-1	[M+Na]+	IECSWTFJOUGQFO-UHFFFAOYSA-N	C9H4O6	C1=C2C(=C(C=C(C1=O)O)O)C(=O)OC2=O	Tropolones	147.6413185
Stipitatonate|C02080	226.0346879	-1	[M+NH4]+	IECSWTFJOUGQFO-UHFFFAOYSA-N	C9H4O6	C1=C2C(=C(C=C(C1=O)O)O)C(=O)OC2=O	Tropolones	146.5092291
Streptonigrin|C02081	507.1510638	-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	220.8517481
Streptonigrin|C02081	489.1404638	-1	[M+H-H2O]+	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	218.754474
Streptonigrin|C02081	529.1330638	-1	[M+Na]+	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	223.3200408
Streptonigrin|C02081	524.1776638	-1	[M+NH4]+	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	222.7724056
Styrene oxide|C02083	121.0648149	-1	[M+H]+	AWMVMTVKBNGEAK-UHFFFAOYSA-N	C8H8O	C1C(O1)C2=CC=CC=C2	Benzene and substituted derivatives	123.5371364
Styrene oxide|C02083	103.0542149	-1	[M+H-H2O]+	AWMVMTVKBNGEAK-UHFFFAOYSA-N	C8H8O	C1C(O1)C2=CC=CC=C2	Benzene and substituted derivatives	118.4901674
Styrene oxide|C02083	143.0468149	-1	[M+Na]+	AWMVMTVKBNGEAK-UHFFFAOYSA-N	C8H8O	C1C(O1)C2=CC=CC=C2	Benzene and substituted derivatives	129.6151327
Styrene oxide|C02083	138.0914149	-1	[M+NH4]+	AWMVMTVKBNGEAK-UHFFFAOYSA-N	C8H8O	C1C(O1)C2=CC=CC=C2	Benzene and substituted derivatives	128.2529287
Tetrathionate|C02084	226.8807218	-1	[M+H]+	HPQYKCJIWQFJMS-UHFFFAOYSA-N	H2O6S4	OS(=O)(=O)SSS(=O)(=O)O	Non-metal tetrathionates	136.1949111
Tetrathionate|C02084	208.8701218	-1	[M+H-H2O]+	HPQYKCJIWQFJMS-UHFFFAOYSA-N	H2O6S4	OS(=O)(=O)SSS(=O)(=O)O	Non-metal tetrathionates	133.0490642
Tetrathionate|C02084	248.8627218	-1	[M+Na]+	HPQYKCJIWQFJMS-UHFFFAOYSA-N	H2O6S4	OS(=O)(=O)SSS(=O)(=O)O	Non-metal tetrathionates	139.9493424
Tetrathionate|C02084	243.9073218	-1	[M+NH4]+	HPQYKCJIWQFJMS-UHFFFAOYSA-N	H2O6S4	OS(=O)(=O)SSS(=O)(=O)O	Non-metal tetrathionates	139.1112055
Thioglycolate|C02086	93.0005004	-1	[M+H]+	CWERGRDVMFNCDR-UHFFFAOYSA-N	C2H4O2S	C(C(=O)O)S	alpha-Mercaptocarboxylic acids	125.0917934
Thioglycolate|C02086	74.9899004	-1	[M+H-H2O]+	CWERGRDVMFNCDR-UHFFFAOYSA-N	C2H4O2S	C(C(=O)O)S	alpha-Mercaptocarboxylic acids	120.7262276
Thioglycolate|C02086	114.9825004	-1	[M+Na]+	CWERGRDVMFNCDR-UHFFFAOYSA-N	C2H4O2S	C(C(=O)O)S	alpha-Mercaptocarboxylic acids	130.3435576
Thioglycolate|C02086	110.0271004	-1	[M+NH4]+	CWERGRDVMFNCDR-UHFFFAOYSA-N	C2H4O2S	C(C(=O)O)S	alpha-Mercaptocarboxylic acids	129.1670795
Tos-Arg-CH2Cl|C02087	333.1146748	-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	174.0476959
Tos-Arg-CH2Cl|C02087	315.1040748	-1	[M+H-H2O]+	KSANPNINIDIXQR-NSHDSACASA-N	C13H21ClN4O2S	CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CCCN=C(N)N)CCl	P-toluenesulfonamides	171.2675033
Tos-Arg-CH2Cl|C02087	355.0966748	-1	[M+Na]+	KSANPNINIDIXQR-NSHDSACASA-N	C13H21ClN4O2S	CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CCCN=C(N)N)CCl	P-toluenesulfonamides	177.3489674
Tos-Arg-CH2Cl|C02087	350.1412748	-1	[M+NH4]+	KSANPNINIDIXQR-NSHDSACASA-N	C13H21ClN4O2S	CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CCCN=C(N)N)CCl	P-toluenesulfonamides	176.6136302
Tos-Phe-CH2Cl|C02088	352.0768923	-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	180.6022097
Tos-Phe-CH2Cl|C02088	334.0662923	-1	[M+H-H2O]+	MQUQNUAYKLCRME-INIZCTEOSA-N	C17H18ClNO3S	CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CC2=CC=CC=C2)C(=O)CCl	P-toluenesulfonamides	177.4966134
Tos-Phe-CH2Cl|C02088	374.0588923	-1	[M+Na]+	MQUQNUAYKLCRME-INIZCTEOSA-N	C17H18ClNO3S	CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CC2=CC=CC=C2)C(=O)CCl	P-toluenesulfonamides	184.2982741
Tos-Phe-CH2Cl|C02088	369.1034923	-1	[M+NH4]+	MQUQNUAYKLCRME-INIZCTEOSA-N	C17H18ClNO3S	CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CC2=CC=CC=C2)C(=O)CCl	P-toluenesulfonamides	183.4741702
Trypanothione|C02090	724.3116812	-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	248.8746458
Trypanothione|C02090	706.3010812	-1	[M+H-H2O]+	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	248.9195642
Trypanothione|C02090	746.2936812	-1	[M+Na]+	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	248.7532219
Trypanothione|C02090	741.3382812	-1	[M+NH4]+	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	248.7869541
(S)-Ureidoglycine|C02091	134.0560411	-1	[M+H]+	VTFWFHCECSOPSX-SFOWXEAESA-N	C3H7N3O3	[C@H](C(=O)O)(N)NC(=O)N	N-carbamoyl-alpha amino acids	131.8134592
(S)-Ureidoglycine|C02091	116.0454411	-1	[M+H-H2O]+	VTFWFHCECSOPSX-SFOWXEAESA-N	C3H7N3O3	[C@H](C(=O)O)(N)NC(=O)N	N-carbamoyl-alpha amino acids	127.7449022
(S)-Ureidoglycine|C02091	156.0380411	-1	[M+Na]+	VTFWFHCECSOPSX-SFOWXEAESA-N	C3H7N3O3	[C@H](C(=O)O)(N)NC(=O)N	N-carbamoyl-alpha amino acids	136.6978038
(S)-Ureidoglycine|C02091	151.0826411	-1	[M+NH4]+	VTFWFHCECSOPSX-SFOWXEAESA-N	C3H7N3O3	[C@H](C(=O)O)(N)NC(=O)N	N-carbamoyl-alpha amino acids	135.6046164
beta-Carotene|C02094	537.4455022	-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	251.6731246
beta-Carotene|C02094	519.4349022	-1	[M+H-H2O]+	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	249.8646037
beta-Carotene|C02094	559.4275022	-1	[M+Na]+	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	253.8293206
beta-Carotene|C02094	554.4721022	-1	[M+NH4]+	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	253.348171
(S)-Reticuline|C02105	330.1700084	-1	[M+H]+	BHLYRWXGMIUIHG-HNNXBMFYSA-N	C19H23NO4	CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)O)O)OC	Benzylisoquinolines	181.1196599
(S)-Reticuline|C02105	312.1594084	-1	[M+H-H2O]+	BHLYRWXGMIUIHG-HNNXBMFYSA-N	C19H23NO4	CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)O)O)OC	Benzylisoquinolines	177.8734255
(S)-Reticuline|C02105	352.1520084	-1	[M+Na]+	BHLYRWXGMIUIHG-HNNXBMFYSA-N	C19H23NO4	CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)O)O)OC	Benzylisoquinolines	184.9896754
(S)-Reticuline|C02105	347.1966084	-1	[M+NH4]+	BHLYRWXGMIUIHG-HNNXBMFYSA-N	C19H23NO4	CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)O)O)OC	Benzylisoquinolines	184.126141
(S)-Scoulerine|C02106	328.1543583	-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	179.7920836
(S)-Scoulerine|C02106	310.1437583	-1	[M+H-H2O]+	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	176.5874723
(S)-Scoulerine|C02106	350.1363583	-1	[M+Na]+	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	183.6108285
(S)-Scoulerine|C02106	345.1809583	-1	[M+NH4]+	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	182.7588966
1,2-Campholide|C02108	169.1223299	-1	[M+H]+	AXRMSBLBSHJLGO-UHFFFAOYSA-N	C10H16O2	CC1(C2CCC1(OC(=O)C2)C)C	Lactones	135.2026399
1,2-Campholide|C02108	151.1117299	-1	[M+H-H2O]+	AXRMSBLBSHJLGO-UHFFFAOYSA-N	C10H16O2	CC1(C2CCC1(OC(=O)C2)C)C	Lactones	130.8707747
1,2-Campholide|C02108	191.1043299	-1	[M+Na]+	AXRMSBLBSHJLGO-UHFFFAOYSA-N	C10H16O2	CC1(C2CCC1(OC(=O)C2)C)C	Lactones	140.4037497
1,2-Campholide|C02108	186.1489299	-1	[M+NH4]+	AXRMSBLBSHJLGO-UHFFFAOYSA-N	C10H16O2	CC1(C2CCC1(OC(=O)C2)C)C	Lactones	139.2395976
2-Methylserine|C02115	120.0655432	-1	[M+H]+	CDUUKBXTEOFITR-SCSAIBSYSA-N	C4H9NO3	C[C@@](CO)(C(=O)O)N	Alpha amino acids	128.7306164
2-Methylserine|C02115	102.0549432	-1	[M+H-H2O]+	CDUUKBXTEOFITR-SCSAIBSYSA-N	C4H9NO3	C[C@@](CO)(C(=O)O)N	Alpha amino acids	124.5663002
2-Methylserine|C02115	142.0475432	-1	[M+Na]+	CDUUKBXTEOFITR-SCSAIBSYSA-N	C4H9NO3	C[C@@](CO)(C(=O)O)N	Alpha amino acids	133.7329518
2-Methylserine|C02115	137.0921432	-1	[M+NH4]+	CDUUKBXTEOFITR-SCSAIBSYSA-N	C4H9NO3	C[C@@](CO)(C(=O)O)N	Alpha amino acids	132.6130614
2-Nitropropane|C02116	90.05497852	-1	[M+H]+	FGLBSLMDCBOPQK-UHFFFAOYSA-N	C3H7NO2	CC(C)[N+](=O)[O-]	C-nitro compounds	124.5917824
2-Nitropropane|C02116	72.04437852	-1	[M+H-H2O]+	FGLBSLMDCBOPQK-UHFFFAOYSA-N	C3H7NO2	CC(C)[N+](=O)[O-]	C-nitro compounds	120.2487489
2-Nitropropane|C02116	112.0369785	-1	[M+Na]+	FGLBSLMDCBOPQK-UHFFFAOYSA-N	C3H7NO2	CC(C)[N+](=O)[O-]	C-nitro compounds	129.8153329
2-Nitropropane|C02116	107.0815785	-1	[M+NH4]+	FGLBSLMDCBOPQK-UHFFFAOYSA-N	C3H7NO2	CC(C)[N+](=O)[O-]	C-nitro compounds	128.6452831
2-Oxophytanate|C02117	327.2893954	-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	192.1139861
2-Oxophytanate|C02117	309.2787954	-1	[M+H-H2O]+	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	189.4771774
2-Oxophytanate|C02117	349.2713954	-1	[M+Na]+	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	195.2503347
2-Oxophytanate|C02117	344.3159954	-1	[M+NH4]+	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	194.5512058
3-Oxohexanoic acid|C02122	131.0702943	-1	[M+H]+	BDCLDNALSPBWPQ-UHFFFAOYSA-N	C6H10O3	CCCC(=O)CC(=O)O	Medium-chain keto acids and derivatives	131.101489
3-Oxohexanoic acid|C02122	113.0596943	-1	[M+H-H2O]+	BDCLDNALSPBWPQ-UHFFFAOYSA-N	C6H10O3	CCCC(=O)CC(=O)O	Medium-chain keto acids and derivatives	126.9081396
3-Oxohexanoic acid|C02122	153.0522943	-1	[M+Na]+	BDCLDNALSPBWPQ-UHFFFAOYSA-N	C6H10O3	CCCC(=O)CC(=O)O	Medium-chain keto acids and derivatives	136.1383432
3-Oxohexanoic acid|C02122	148.0968943	-1	[M+NH4]+	BDCLDNALSPBWPQ-UHFFFAOYSA-N	C6H10O3	CCCC(=O)CC(=O)O	Medium-chain keto acids and derivatives	135.0107587
3-Propylmalate|C02123	177.0757736	-1	[M+H]+	LOLHYFQEDPGSHZ-AKGZTFGVSA-N	C7H12O5	CCCC([C@@H](C(=O)O)O)C(=O)O	Medium-chain hydroxy acids and derivatives	141.3395535
3-Propylmalate|C02123	159.0651736	-1	[M+H-H2O]+	LOLHYFQEDPGSHZ-AKGZTFGVSA-N	C7H12O5	CCCC([C@@H](C(=O)O)O)C(=O)O	Medium-chain hydroxy acids and derivatives	137.4671432
3-Propylmalate|C02123	199.0577736	-1	[M+Na]+	LOLHYFQEDPGSHZ-AKGZTFGVSA-N	C7H12O5	CCCC([C@@H](C(=O)O)O)C(=O)O	Medium-chain hydroxy acids and derivatives	145.9811315
3-Propylmalate|C02123	194.1023736	-1	[M+NH4]+	LOLHYFQEDPGSHZ-AKGZTFGVSA-N	C7H12O5	CCCC([C@@H](C(=O)O)O)C(=O)O	Medium-chain hydroxy acids and derivatives	144.9429868
4-Chlorophenol|C02124	129.0101925	-1	[M+H]+	WXNZTHHGJRFXKQ-UHFFFAOYSA-N	C6H5ClO	C1=CC(=CC=C1O)Cl	P-chlorophenols	124.7147823
4-Chlorophenol|C02124	110.9995925	-1	[M+H-H2O]+	WXNZTHHGJRFXKQ-UHFFFAOYSA-N	C6H5ClO	C1=CC(=CC=C1O)Cl	P-chlorophenols	119.8572933
4-Chlorophenol|C02124	150.9921925	-1	[M+Na]+	WXNZTHHGJRFXKQ-UHFFFAOYSA-N	C6H5ClO	C1=CC(=CC=C1O)Cl	P-chlorophenols	130.5603134
4-Chlorophenol|C02124	146.0367925	-1	[M+NH4]+	WXNZTHHGJRFXKQ-UHFFFAOYSA-N	C6H5ClO	C1=CC(=CC=C1O)Cl	P-chlorophenols	129.2506256
4-Nitroaniline|C02126	139.0502275	-1	[M+H]+	TYMLOMAKGOJONV-UHFFFAOYSA-N	C6H6N2O2	C1=CC(=CC=C1N)[N+](=O)[O-]	Nitrobenzenes	129.2291969
4-Nitroaniline|C02126	121.0396275	-1	[M+H-H2O]+	TYMLOMAKGOJONV-UHFFFAOYSA-N	C6H6N2O2	C1=CC(=CC=C1N)[N+](=O)[O-]	Nitrobenzenes	124.6034438
4-Nitroaniline|C02126	161.0322275	-1	[M+Na]+	TYMLOMAKGOJONV-UHFFFAOYSA-N	C6H6N2O2	C1=CC(=CC=C1N)[N+](=O)[O-]	Nitrobenzenes	134.790527
4-Nitroaniline|C02126	156.0768275	-1	[M+NH4]+	TYMLOMAKGOJONV-UHFFFAOYSA-N	C6H6N2O2	C1=CC(=CC=C1N)[N+](=O)[O-]	Nitrobenzenes	133.5450323
5-Oxohexanoic acid|C02129	131.0702943	-1	[M+H]+	MGTZCLMLSSAXLD-UHFFFAOYSA-N	C6H10O3	CC(=O)CCCC(=O)O	Medium-chain fatty acids	130.1984735
5-Oxohexanoic acid|C02129	113.0596943	-1	[M+H-H2O]+	MGTZCLMLSSAXLD-UHFFFAOYSA-N	C6H10O3	CC(=O)CCCC(=O)O	Medium-chain fatty acids	126.0161428
5-Oxohexanoic acid|C02129	153.0522943	-1	[M+Na]+	MGTZCLMLSSAXLD-UHFFFAOYSA-N	C6H10O3	CC(=O)CCCC(=O)O	Medium-chain fatty acids	135.2220179
5-Oxohexanoic acid|C02129	148.0968943	-1	[M+NH4]+	MGTZCLMLSSAXLD-UHFFFAOYSA-N	C6H10O3	CC(=O)CCCC(=O)O	Medium-chain fatty acids	134.0974203
Acetyl-maltose|C02130	385.1340764	-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	186.8109349
Acetyl-maltose|C02130	367.1234764	-1	[M+H-H2O]+	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	184.2399014
Acetyl-maltose|C02130	407.1160764	-1	[M+Na]+	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	189.8548759
Acetyl-maltose|C02130	402.1606764	-1	[M+NH4]+	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	189.1777375
Acetylagmatine|C02131	173.1397113	-1	[M+H]+	JMACEDIUUMWDIC-UHFFFAOYSA-N	C7H16N4O	CC(=O)NCCCCN=C(N)N	Acetamides	139.0056115
Acetylagmatine|C02131	155.1291113	-1	[M+H-H2O]+	JMACEDIUUMWDIC-UHFFFAOYSA-N	C7H16N4O	CC(=O)NCCCCN=C(N)N	Acetamides	135.2568542
Acetylagmatine|C02131	195.1217113	-1	[M+Na]+	JMACEDIUUMWDIC-UHFFFAOYSA-N	C7H16N4O	CC(=O)NCCCCN=C(N)N	Acetamides	143.4970958
Acetylagmatine|C02131	190.1663113	-1	[M+NH4]+	JMACEDIUUMWDIC-UHFFFAOYSA-N	C7H16N4O	CC(=O)NCCCCN=C(N)N	Acetamides	142.4927053
Acetylpyruvate|C02132	131.0339087	-1	[M+H]+	UNRQTHVKJQUDDF-UHFFFAOYSA-N	C5H6O4	CC(=O)CC(=O)C(=O)O	3-Acylpyruvic acids	129.5881925
Acetylpyruvate|C02132	113.0233087	-1	[M+H-H2O]+	UNRQTHVKJQUDDF-UHFFFAOYSA-N	C5H6O4	CC(=O)CC(=O)C(=O)O	3-Acylpyruvic acids	125.3921345
Acetylpyruvate|C02132	153.0159087	-1	[M+Na]+	UNRQTHVKJQUDDF-UHFFFAOYSA-N	C5H6O4	CC(=O)CC(=O)C(=O)O	3-Acylpyruvic acids	134.628384
Acetylpyruvate|C02132	148.0605087	-1	[M+NH4]+	UNRQTHVKJQUDDF-UHFFFAOYSA-N	C5H6O4	CC(=O)CC(=O)C(=O)O	3-Acylpyruvic acids	133.5000443
Allocryptopine|C02134	370.164923	-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	187.6707783
Allocryptopine|C02134	352.154323	-1	[M+H-H2O]+	HYBRYAPKQCZIAE-UHFFFAOYSA-N	C21H23NO5	CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C(=C(C=C4)OC)OC)OCO3	Protopine alkaloids	184.6521078
Allocryptopine|C02134	392.146923	-1	[M+Na]+	HYBRYAPKQCZIAE-UHFFFAOYSA-N	C21H23NO5	CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C(=C(C=C4)OC)OC)OCO3	Protopine alkaloids	191.2632193
Allocryptopine|C02134	387.191523	-1	[M+NH4]+	HYBRYAPKQCZIAE-UHFFFAOYSA-N	C21H23NO5	CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C(=C(C=C4)OC)OC)OCO3	Protopine alkaloids	190.4622349
Angiotensin II|C02135	1046.541815	-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	316.8393758
Angiotensin II|C02135	1028.531215	-1	[M+H-H2O]+	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	317.5403235
Angiotensin II|C02135	1068.523815	-1	[M+Na]+	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	315.9420407
Angiotensin II|C02135	1063.568415	-1	[M+NH4]+	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	316.1482957
alpha-Oxo-benzeneacetic acid|C02137	151.0389941	-1	[M+H]+	FAQJJMHZNSSFSM-UHFFFAOYSA-N	C8H6O3	C1=CC=C(C=C1)C(=O)C(=O)O	Benzoyl derivatives	130.8615091
alpha-Oxo-benzeneacetic acid|C02137	133.0283941	-1	[M+H-H2O]+	FAQJJMHZNSSFSM-UHFFFAOYSA-N	C8H6O3	C1=CC=C(C=C1)C(=O)C(=O)O	Benzoyl derivatives	126.2824561
alpha-Oxo-benzeneacetic acid|C02137	173.0209941	-1	[M+Na]+	FAQJJMHZNSSFSM-UHFFFAOYSA-N	C8H6O3	C1=CC=C(C=C1)C(=O)C(=O)O	Benzoyl derivatives	136.3650061
alpha-Oxo-benzeneacetic acid|C02137	168.0655941	-1	[M+NH4]+	FAQJJMHZNSSFSM-UHFFFAOYSA-N	C8H6O3	C1=CC=C(C=C1)C(=O)C(=O)O	Benzoyl derivatives	135.1326271
Boc-Asn-OPhNO2|C02138	354.1296001	-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	178.3217021
Boc-Asn-OPhNO2|C02138	336.1190001	-1	[M+H-H2O]+	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	175.752208
Boc-Asn-OPhNO2|C02138	376.1116001	-1	[M+Na]+	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	181.366303
Boc-Asn-OPhNO2|C02138	371.1562001	-1	[M+NH4]+	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	180.6887745
Chlorophyllide|C02139	615.2452622	-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	242.8561711
Chlorophyllide|C02139	597.2346622	-1	[M+H-H2O]+	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	241.3608543
Chlorophyllide|C02139	637.2272622	-1	[M+Na]+	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	244.5997344
Chlorophyllide|C02139	632.2718622	-1	[M+NH4]+	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	244.214502
Corticosterone|C02140	347.2217097	-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	186.6206726
Corticosterone|C02140	329.2111097	-1	[M+H-H2O]+	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	183.9015505
Corticosterone|C02140	369.2037097	-1	[M+Na]+	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	189.8499101
Corticosterone|C02140	364.2483097	-1	[M+NH4]+	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	189.1305685
Cycloeucalenol|C02141	427.3934666	-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	212.4819436
Cycloeucalenol|C02141	409.3828666	-1	[M+H-H2O]+	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	210.6807068
Cycloeucalenol|C02141	449.3754666	-1	[M+Na]+	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	214.6070355
Cycloeucalenol|C02141	444.4200666	-1	[M+NH4]+	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	214.1350301
Dihydrolipoate|C02147	209.0664719	-1	[M+H]+	IZFHEQBZOYJLPK-UHFFFAOYSA-N	C8H16O2S2	C(CCC(=O)O)CC(CCS)S	Medium-chain fatty acids	145.2498647
Dihydrolipoate|C02147	191.0558719	-1	[M+H-H2O]+	IZFHEQBZOYJLPK-UHFFFAOYSA-N	C8H16O2S2	C(CCC(=O)O)CC(CCS)S	Medium-chain fatty acids	141.7503787
Dihydrolipoate|C02147	231.0484719	-1	[M+Na]+	IZFHEQBZOYJLPK-UHFFFAOYSA-N	C8H16O2S2	C(CCC(=O)O)CC(CCS)S	Medium-chain fatty acids	149.4353374
Dihydrolipoate|C02147	226.0930719	-1	[M+NH4]+	IZFHEQBZOYJLPK-UHFFFAOYSA-N	C8H16O2S2	C(CCC(=O)O)CC(CCS)S	Medium-chain fatty acids	148.5000939
Formylpyruvate|C02150	117.0182586	-1	[M+H]+	YEZSWHPLZBZVLH-UHFFFAOYSA-N	C4H4O4	C(C=O)C(=O)C(=O)O	3-Acylpyruvic acids	127.8730438
Formylpyruvate|C02150	99.0076586	-1	[M+H-H2O]+	YEZSWHPLZBZVLH-UHFFFAOYSA-N	C4H4O4	C(C=O)C(=O)C(=O)O	3-Acylpyruvic acids	123.6233209
Formylpyruvate|C02150	139.0002586	-1	[M+Na]+	YEZSWHPLZBZVLH-UHFFFAOYSA-N	C4H4O4	C(C=O)C(=O)C(=O)O	3-Acylpyruvic acids	132.9799325
Formylpyruvate|C02150	134.0448586	-1	[M+NH4]+	YEZSWHPLZBZVLH-UHFFFAOYSA-N	C4H4O4	C(C=O)C(=O)C(=O)O	3-Acylpyruvic acids	131.8364444
Geissoschizine|C02151	353.1859928	-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	186.5363788
Geissoschizine|C02151	335.1753928	-1	[M+H-H2O]+	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	183.5086943
Geissoschizine|C02151	375.1679928	-1	[M+Na]+	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	190.1398025
Geissoschizine|C02151	370.2125928	-1	[M+NH4]+	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	189.3363456
Glucotropaeolin|C02153	410.0574233	-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	188.8672191
Glucotropaeolin|C02153	392.0468233	-1	[M+H-H2O]+	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	186.4016553
Glucotropaeolin|C02153	432.0394233	-1	[M+Na]+	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	191.7820907
Glucotropaeolin|C02153	427.0840233	-1	[M+NH4]+	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	191.1340775
Glycyl-leucine|C02155	189.1233925	-1	[M+H]+	DKEXFJVMVGETOO-LURJTMIESA-N	C8H16N2O3	CC(C)C[C@@H](C(=O)O)NC(=O)CN	Peptides	143.5889588
Glycyl-leucine|C02155	171.1127925	-1	[M+H-H2O]+	DKEXFJVMVGETOO-LURJTMIESA-N	C8H16N2O3	CC(C)C[C@@H](C(=O)O)NC(=O)CN	Peptides	139.9317212
Glycyl-leucine|C02155	211.1053925	-1	[M+Na]+	DKEXFJVMVGETOO-LURJTMIESA-N	C8H16N2O3	CC(C)C[C@@H](C(=O)O)NC(=O)CN	Peptides	147.9673774
Glycyl-leucine|C02155	206.1499925	-1	[M+NH4]+	DKEXFJVMVGETOO-LURJTMIESA-N	C8H16N2O3	CC(C)C[C@@H](C(=O)O)NC(=O)CN	Peptides	146.9886034
Isomaltotriose|C02160	505.1763352	-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	212.4458993
Isomaltotriose|C02160	487.1657352	-1	[M+H-H2O]+	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	210.7721495
Isomaltotriose|C02160	527.1583352	-1	[M+Na]+	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	214.397384
Isomaltotriose|C02160	522.2029352	-1	[M+NH4]+	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	213.9662349
2-Aminophenoxazin-3-one|C02161	213.0658776	-1	[M+H]+	RDJXPXHQENRCNG-UHFFFAOYSA-N	C12H8N2O2	C1=CC=C2C(=C1)N=C3C=C(C(=O)C=C3O2)N	Phenoxazines	146.7877896
2-Aminophenoxazin-3-one|C02161	195.0552776	-1	[M+H-H2O]+	RDJXPXHQENRCNG-UHFFFAOYSA-N	C12H8N2O2	C1=CC=C2C(=C1)N=C3C=C(C(=O)C=C3O2)N	Phenoxazines	142.6613337
2-Aminophenoxazin-3-one|C02161	235.0478776	-1	[M+Na]+	RDJXPXHQENRCNG-UHFFFAOYSA-N	C12H8N2O2	C1=CC=C2C(=C1)N=C3C=C(C(=O)C=C3O2)N	Phenoxazines	151.7348173
2-Aminophenoxazin-3-one|C02161	230.0924776	-1	[M+NH4]+	RDJXPXHQENRCNG-UHFFFAOYSA-N	C12H8N2O2	C1=CC=C2C(=C1)N=C3C=C(C(=O)C=C3O2)N	Phenoxazines	150.6282603
Isopimpinellin|C02162	247.0601235	-1	[M+H]+	DFMAXQKDIGCMTL-UHFFFAOYSA-N	C13H10O5	COC1=C2C=COC2=C(C3=C1C=CC(=O)O3)OC	8-methoxypsoralens	152.2093918
Isopimpinellin|C02162	229.0495235	-1	[M+H-H2O]+	DFMAXQKDIGCMTL-UHFFFAOYSA-N	C13H10O5	COC1=C2C=COC2=C(C3=C1C=CC(=O)O3)OC	8-methoxypsoralens	148.1165346
Isopimpinellin|C02162	269.0421235	-1	[M+Na]+	DFMAXQKDIGCMTL-UHFFFAOYSA-N	C13H10O5	COC1=C2C=COC2=C(C3=C1C=CC(=O)O3)OC	8-methoxypsoralens	157.1137074
Isopimpinellin|C02162	264.0867235	-1	[M+NH4]+	DFMAXQKDIGCMTL-UHFFFAOYSA-N	C13H10O5	COC1=C2C=COC2=C(C3=C1C=CC(=O)O3)OC	8-methoxypsoralens	156.0169389
Leukotriene B4|C02165	337.2373598	-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	190.7743999
Leukotriene B4|C02165	319.2267598	-1	[M+H-H2O]+	VNYSSYRCGWBHLG-AMOLWHMGSA-N	C20H32O4	CCCCC/C=C\C[C@H](/C=C/C=C/C=C\[C@H](CCCC(=O)O)O)O	Leukotrienes	187.9675468
Leukotriene B4|C02165	359.2193598	-1	[M+Na]+	VNYSSYRCGWBHLG-AMOLWHMGSA-N	C20H32O4	CCCCC/C=C\C[C@H](/C=C/C=C/C=C\[C@H](CCCC(=O)O)O)O	Leukotrienes	194.1154179
Leukotriene B4|C02165	354.2639598	-1	[M+NH4]+	VNYSSYRCGWBHLG-AMOLWHMGSA-N	C20H32O4	CCCCC/C=C\C[C@H](/C=C/C=C/C=C\[C@H](CCCC(=O)O)O)O	Leukotrienes	193.3704288
Leukotriene C4|C02166	626.3106015	-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	255.101689
Leukotriene C4|C02166	608.3000015	-1	[M+H-H2O]+	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	254.1344847
Leukotriene C4|C02166	648.2926015	-1	[M+Na]+	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	256.2069991
Leukotriene C4|C02166	643.3372015	-1	[M+NH4]+	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	255.9650332
Maleylpyruvate|C02167	187.023738	-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	139.4346658
Maleylpyruvate|C02167	169.013138	-1	[M+H-H2O]+	AZCFLHZUFANAOR-UPHRSURJSA-N	C7H6O6	C(C(=O)/C=C\C(=O)O)C(=O)C(=O)O	Medium-chain keto acids and derivatives	135.5664612
Maleylpyruvate|C02167	209.005738	-1	[M+Na]+	AZCFLHZUFANAOR-UPHRSURJSA-N	C7H6O6	C(C(=O)/C=C\C(=O)O)C(=O)C(=O)O	Medium-chain keto acids and derivatives	144.0708464
Maleylpyruvate|C02167	204.050338	-1	[M+NH4]+	AZCFLHZUFANAOR-UPHRSURJSA-N	C7H6O6	C(C(=O)/C=C\C(=O)O)C(=O)C(=O)O	Medium-chain keto acids and derivatives	143.0339431
Mefenamic acid|C02168	242.1175788	-1	[M+H]+	HYYBABOKPJLUIN-UHFFFAOYSA-N	C15H15NO2	CC1=C(C(=CC=C1)NC2=CC=CC=C2C(=O)O)C	Aminobenzoic acids	153.6512407
Mefenamic acid|C02168	224.1069788	-1	[M+H-H2O]+	HYYBABOKPJLUIN-UHFFFAOYSA-N	C15H15NO2	CC1=C(C(=CC=C1)NC2=CC=CC=C2C(=O)O)C	Aminobenzoic acids	149.7175546
Mefenamic acid|C02168	264.0995788	-1	[M+Na]+	HYYBABOKPJLUIN-UHFFFAOYSA-N	C15H15NO2	CC1=C(C(=CC=C1)NC2=CC=CC=C2C(=O)O)C	Aminobenzoic acids	158.3619305
Mefenamic acid|C02168	259.1441788	-1	[M+NH4]+	HYYBABOKPJLUIN-UHFFFAOYSA-N	C15H15NO2	CC1=C(C(=CC=C1)NC2=CC=CC=C2C(=O)O)C	Aminobenzoic acids	157.3087465
Methylmalonate|C02170	119.0339087	-1	[M+H]+	ZIYVHBGGAOATLY-UHFFFAOYSA-N	C4H6O4	CC(C(=O)O)C(=O)O	Dicarboxylic acids and derivatives	129.1137798
Methylmalonate|C02170	101.0233087	-1	[M+H-H2O]+	ZIYVHBGGAOATLY-UHFFFAOYSA-N	C4H6O4	CC(C(=O)O)C(=O)O	Dicarboxylic acids and derivatives	124.9201272
Methylmalonate|C02170	141.0159087	-1	[M+Na]+	ZIYVHBGGAOATLY-UHFFFAOYSA-N	C4H6O4	CC(C(=O)O)C(=O)O	Dicarboxylic acids and derivatives	134.1520453
Methylmalonate|C02170	136.0605087	-1	[M+NH4]+	ZIYVHBGGAOATLY-UHFFFAOYSA-N	C4H6O4	CC(C(=O)O)C(=O)O	Dicarboxylic acids and derivatives	133.0240439
N-Acetylisatin|C02172	190.0498931	-1	[M+H]+	LPGDEHBASRKTDG-UHFFFAOYSA-N	C10H7NO3	CC(=O)N1C2=CC=CC=C2C(=O)C1=O	Indoles and derivatives	139.2338041
N-Acetylisatin|C02172	172.0392931	-1	[M+H-H2O]+	LPGDEHBASRKTDG-UHFFFAOYSA-N	C10H7NO3	CC(=O)N1C2=CC=CC=C2C(=O)C1=O	Indoles and derivatives	134.9034806
N-Acetylisatin|C02172	212.0318931	-1	[M+Na]+	LPGDEHBASRKTDG-UHFFFAOYSA-N	C10H7NO3	CC(=O)N1C2=CC=CC=C2C(=O)C1=O	Indoles and derivatives	144.4309492
N-Acetylisatin|C02172	207.0764931	-1	[M+NH4]+	LPGDEHBASRKTDG-UHFFFAOYSA-N	C10H7NO3	CC(=O)N1C2=CC=CC=C2C(=O)C1=O	Indoles and derivatives	143.2678895
Phenoxyacetate|C02181	153.0546442	-1	[M+H]+	LCPDWSOZIOUXRV-UHFFFAOYSA-N	C8H8O3	C1=CC=C(C=C1)OCC(=O)O	Phenoxyacetic acid derivatives	132.1404569
Phenoxyacetate|C02181	135.0440442	-1	[M+H-H2O]+	LCPDWSOZIOUXRV-UHFFFAOYSA-N	C8H8O3	C1=CC=C(C=C1)OCC(=O)O	Phenoxyacetic acid derivatives	127.6917761
Phenoxyacetate|C02181	175.0366442	-1	[M+Na]+	LCPDWSOZIOUXRV-UHFFFAOYSA-N	C8H8O3	C1=CC=C(C=C1)OCC(=O)O	Phenoxyacetic acid derivatives	137.4846211
Phenoxyacetate|C02181	170.0812442	-1	[M+NH4]+	LCPDWSOZIOUXRV-UHFFFAOYSA-N	C8H8O3	C1=CC=C(C=C1)OCC(=O)O	Phenoxyacetic acid derivatives	136.2881783
Phloroglucinol|C02183	127.0389941	-1	[M+H]+	QCDYQQDYXPDABM-UHFFFAOYSA-N	C6H6O3	C1=C(C=C(C=C1O)O)O	Phloroglucinols and derivatives	126.7420866
Phloroglucinol|C02183	109.0283941	-1	[M+H-H2O]+	QCDYQQDYXPDABM-UHFFFAOYSA-N	C6H6O3	C1=C(C=C(C=C1O)O)O	Phloroglucinols and derivatives	121.9325474
Phloroglucinol|C02183	149.0209941	-1	[M+Na]+	QCDYQQDYXPDABM-UHFFFAOYSA-N	C6H6O3	C1=C(C=C(C=C1O)O)O	Phloroglucinols and derivatives	132.5289526
Phloroglucinol|C02183	144.0655941	-1	[M+NH4]+	QCDYQQDYXPDABM-UHFFFAOYSA-N	C6H6O3	C1=C(C=C(C=C1O)O)O	Phloroglucinols and derivatives	131.2325025
Plastoquinol-1|C02185	207.13798	-1	[M+H]+	WKFUDLTXRQQGHB-UHFFFAOYSA-N	C13H18O2	CC1=C(C=C(C(=C1C)O)CC=C(C)C)O	Prenylated hydroquinones	144.5129159
Plastoquinol-1|C02185	189.12738	-1	[M+H-H2O]+	WKFUDLTXRQQGHB-UHFFFAOYSA-N	C13H18O2	CC1=C(C=C(C(=C1C)O)CC=C(C)C)O	Prenylated hydroquinones	140.4466685
Plastoquinol-1|C02185	229.11998	-1	[M+Na]+	WKFUDLTXRQQGHB-UHFFFAOYSA-N	C13H18O2	CC1=C(C=C(C(=C1C)O)CC=C(C)C)O	Prenylated hydroquinones	149.388085
Plastoquinol-1|C02185	224.16458	-1	[M+NH4]+	WKFUDLTXRQQGHB-UHFFFAOYSA-N	C13H18O2	CC1=C(C=C(C(=C1C)O)CC=C(C)C)O	Prenylated hydroquinones	148.2975696
Protoporphyrin|C02191	563.2653058	-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	236.9456658
Protoporphyrin|C02191	545.2547058	-1	[M+H-H2O]+	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	235.2497797
Protoporphyrin|C02191	585.2473058	-1	[M+Na]+	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	238.9358858
Protoporphyrin|C02191	580.2919058	-1	[M+NH4]+	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	238.4948781
Pyruvate oxime|C02193	104.0342431	-1	[M+H]+	MVGBKLTYYAYYGY-RQOWECAXSA-N	C3H5NO3	C/C(=N/O)/C(=O)O	Ketoximes	126.9970626
Pyruvate oxime|C02193	86.0236431	-1	[M+H-H2O]+	MVGBKLTYYAYYGY-RQOWECAXSA-N	C3H5NO3	C/C(=N/O)/C(=O)O	Ketoximes	122.6865014
Pyruvate oxime|C02193	126.0162431	-1	[M+Na]+	MVGBKLTYYAYYGY-RQOWECAXSA-N	C3H5NO3	C/C(=N/O)/C(=O)O	Ketoximes	132.1794675
Pyruvate oxime|C02193	121.0608431	-1	[M+NH4]+	MVGBKLTYYAYYGY-RQOWECAXSA-N	C3H5NO3	C/C(=N/O)/C(=O)O	Ketoximes	131.0188368
Steryl sulfate|C02195	329.1781306	-1	[M+H]+	ULRQJNITUNNDBO-UHFFFAOYSA-N	C17H28O4S	C1CC2CCC3C4CCC(CC4CCC3C2C1)OS(=O)(=O)O	Sulfated steroids	179.518042
Steryl sulfate|C02195	311.1675306	-1	[M+H-H2O]+	ULRQJNITUNNDBO-UHFFFAOYSA-N	C17H28O4S	C1CC2CCC3C4CCC(CC4CCC3C2C1)OS(=O)(=O)O	Sulfated steroids	176.7010978
Steryl sulfate|C02195	351.1601306	-1	[M+Na]+	ULRQJNITUNNDBO-UHFFFAOYSA-N	C17H28O4S	C1CC2CCC3C4CCC(CC4CCC3C2C1)OS(=O)(=O)O	Sulfated steroids	182.8649602
Steryl sulfate|C02195	346.2047306	-1	[M+NH4]+	ULRQJNITUNNDBO-UHFFFAOYSA-N	C17H28O4S	C1CC2CCC3C4CCC(CC4CCC3C2C1)OS(=O)(=O)O	Sulfated steroids	182.1192578
Testolactone|C02197	301.1798448	-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	174.8145583
Testolactone|C02197	283.1692448	-1	[M+H-H2O]+	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	171.5472041
Testolactone|C02197	323.1618448	-1	[M+Na]+	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	178.7123816
Testolactone|C02197	318.2064448	-1	[M+NH4]+	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	177.8423862
Thromboxane A2|C02198	353.2322744	-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	193.2374698
Thromboxane A2|C02198	335.2216744	-1	[M+H-H2O]+	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	190.5550181
Thromboxane A2|C02198	375.2142744	-1	[M+Na]+	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	196.4227638
Thromboxane A2|C02198	370.2588744	-1	[M+NH4]+	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	195.7132493
UDP-L-rhamnose|C02199	551.0674061	-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	212.2023488
UDP-L-rhamnose|C02199	533.0568061	-1	[M+H-H2O]+	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	210.6429328
UDP-L-rhamnose|C02199	573.0494061	-1	[M+Na]+	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	214.0134195
UDP-L-rhamnose|C02199	568.0940061	-1	[M+NH4]+	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	213.6140017
UDP-glucosamine|C02200	566.0783052	-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	214.234043
UDP-glucosamine|C02200	548.0677052	-1	[M+H-H2O]+	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	212.7729916
UDP-glucosamine|C02200	588.0603052	-1	[M+Na]+	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	215.9255936
UDP-glucosamine|C02200	583.1049052	-1	[M+NH4]+	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	215.5530652
Veratraldehyde|C02201	167.0702943	-1	[M+H]+	WJUFSDZVCOTFON-UHFFFAOYSA-N	C9H10O3	COC1=C(C=C(C=C1)C=O)OC	Dimethoxybenzenes	135.4279215
Veratraldehyde|C02201	149.0596943	-1	[M+H-H2O]+	WJUFSDZVCOTFON-UHFFFAOYSA-N	C9H10O3	COC1=C(C=C(C=C1)C=O)OC	Dimethoxybenzenes	131.0162595
Veratraldehyde|C02201	189.0522943	-1	[M+Na]+	WJUFSDZVCOTFON-UHFFFAOYSA-N	C9H10O3	COC1=C(C=C(C=C1)C=O)OC	Dimethoxybenzenes	140.7260259
Veratraldehyde|C02201	184.0968943	-1	[M+NH4]+	WJUFSDZVCOTFON-UHFFFAOYSA-N	C9H10O3	COC1=C(C=C(C=C1)C=O)OC	Dimethoxybenzenes	139.5400485
Z-Phe-Phe-CHN2|C02202	400.2257867	-1	[M+H]+	CZJUSSHSHCOVLO-RPWUZVMVSA-N	C25H27N4O	O=C(N[C@@H](C[N+]#[N-])Cc1ccccc1)[C@H](Cc1ccccc1)NCc1ccccc1	Amphetamines and derivatives	198.8790898
Z-Phe-Phe-CHN2|C02202	382.2151867	-1	[M+H-H2O]+	CZJUSSHSHCOVLO-RPWUZVMVSA-N	C25H27N4O	O=C(N[C@@H](C[N+]#[N-])Cc1ccccc1)[C@H](Cc1ccccc1)NCc1ccccc1	Amphetamines and derivatives	196.5541554
Z-Phe-Phe-CHN2|C02202	422.2077867	-1	[M+Na]+	CZJUSSHSHCOVLO-RPWUZVMVSA-N	C25H27N4O	O=C(N[C@@H](C[N+]#[N-])Cc1ccccc1)[C@H](Cc1ccccc1)NCc1ccccc1	Amphetamines and derivatives	201.6244889
Z-Phe-Phe-CHN2|C02202	417.2523867	-1	[M+NH4]+	CZJUSSHSHCOVLO-RPWUZVMVSA-N	C25H27N4O	O=C(N[C@@H](C[N+]#[N-])Cc1ccccc1)[C@H](Cc1ccccc1)NCc1ccccc1	Amphetamines and derivatives	201.0144702
Z-Tyr-Leu-NHOH|C02203	444.2129359	-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	207.0803872
Z-Tyr-Leu-NHOH|C02203	426.2023359	-1	[M+H-H2O]+	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	204.9087667
Z-Tyr-Leu-NHOH|C02203	466.1949359	-1	[M+Na]+	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	209.6388955
Z-Tyr-Leu-NHOH|C02203	461.2395359	-1	[M+NH4]+	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	209.070979
alpha-Santonin|C02206	247.1328946	-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	156.3925627
alpha-Santonin|C02206	229.1222946	-1	[M+H-H2O]+	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	152.5940126
alpha-Santonin|C02206	269.1148946	-1	[M+Na]+	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	160.9387719
alpha-Santonin|C02206	264.1594946	-1	[M+NH4]+	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	159.92262
beta-Alanopine|C02207	162.0761079	-1	[M+H]+	OAWHMSFCLIYBHE-SCSAIBSYSA-N	C6H11NO4	C[C@H](C(=O)O)NCCC(=O)O	Alanine and derivatives	137.4242045
beta-Alanopine|C02207	144.0655079	-1	[M+H-H2O]+	OAWHMSFCLIYBHE-SCSAIBSYSA-N	C6H11NO4	C[C@H](C(=O)O)NCCC(=O)O	Alanine and derivatives	133.6136217
beta-Alanopine|C02207	184.0581079	-1	[M+Na]+	OAWHMSFCLIYBHE-SCSAIBSYSA-N	C6H11NO4	C[C@H](C(=O)O)NCCC(=O)O	Alanine and derivatives	141.9914328
beta-Alanopine|C02207	179.1027079	-1	[M+NH4]+	OAWHMSFCLIYBHE-SCSAIBSYSA-N	C6H11NO4	C[C@H](C(=O)O)NCCC(=O)O	Alanine and derivatives	140.9699422
(+)-cis-Sabinol|C02213	153.1274153	-1	[M+H]+	MDFQXBNVOAKNAY-BBBLOLIVSA-N	C10H16O	CC(C)[C@@]12C[C@@H]1C(=C)[C@@H](C2)O	Bicyclic monoterpenoids	133.6732164
(+)-cis-Sabinol|C02213	135.1168153	-1	[M+H-H2O]+	MDFQXBNVOAKNAY-BBBLOLIVSA-N	C10H16O	CC(C)[C@@]12C[C@@H]1C(=C)[C@@H](C2)O	Bicyclic monoterpenoids	129.3606715
(+)-cis-Sabinol|C02213	175.1094153	-1	[M+Na]+	MDFQXBNVOAKNAY-BBBLOLIVSA-N	C10H16O	CC(C)[C@@]12C[C@@H]1C(=C)[C@@H](C2)O	Bicyclic monoterpenoids	138.8514062
(+)-cis-Sabinol|C02213	170.1540153	-1	[M+NH4]+	MDFQXBNVOAKNAY-BBBLOLIVSA-N	C10H16O	CC(C)[C@@]12C[C@@H]1C(=C)[C@@H](C2)O	Bicyclic monoterpenoids	137.6923586
(E)-Glutaconate|C02214	131.0339087	-1	[M+H]+	XVOUMQNXTGKGMA-OWOJBTEDSA-N	C5H6O4	C(/C=C/C(=O)O)C(=O)O	Dicarboxylic acids and derivatives	129.4204053
(E)-Glutaconate|C02214	113.0233087	-1	[M+H-H2O]+	XVOUMQNXTGKGMA-OWOJBTEDSA-N	C5H6O4	C(/C=C/C(=O)O)C(=O)O	Dicarboxylic acids and derivatives	125.2285873
(E)-Glutaconate|C02214	153.0159087	-1	[M+Na]+	XVOUMQNXTGKGMA-OWOJBTEDSA-N	C5H6O4	C(/C=C/C(=O)O)C(=O)O	Dicarboxylic acids and derivatives	134.4555739
(E)-Glutaconate|C02214	148.0605087	-1	[M+NH4]+	XVOUMQNXTGKGMA-OWOJBTEDSA-N	C5H6O4	C(/C=C/C(=O)O)C(=O)O	Dicarboxylic acids and derivatives	133.3283519
1-Methyladenine|C02216	150.0774453	-1	[M+H]+	HPZMWTNATZPBIH-UHFFFAOYSA-N	C6H7N5	CN1C=NC2=NC=NC2=C1N	6-aminopurines	131.7132804
1-Methyladenine|C02216	132.0668453	-1	[M+H-H2O]+	HPZMWTNATZPBIH-UHFFFAOYSA-N	C6H7N5	CN1C=NC2=NC=NC2=C1N	6-aminopurines	127.0652779
1-Methyladenine|C02216	172.0594453	-1	[M+Na]+	HPZMWTNATZPBIH-UHFFFAOYSA-N	C6H7N5	CN1C=NC2=NC=NC2=C1N	6-aminopurines	137.3011323
1-Methyladenine|C02216	167.1040453	-1	[M+NH4]+	HPZMWTNATZPBIH-UHFFFAOYSA-N	C6H7N5	CN1C=NC2=NC=NC2=C1N	6-aminopurines	136.0497192
10-Oxodecanoate|C02217	187.1328946	-1	[M+H]+	FYURGFQVSMALOD-UHFFFAOYSA-N	C10H18O3	C(CCCCC(=O)O)CCCC=O	Medium-chain fatty acids	143.2465284
10-Oxodecanoate|C02217	169.1222946	-1	[M+H-H2O]+	FYURGFQVSMALOD-UHFFFAOYSA-N	C10H18O3	C(CCCCC(=O)O)CCCC=O	Medium-chain fatty acids	139.5512503
10-Oxodecanoate|C02217	209.1148946	-1	[M+Na]+	FYURGFQVSMALOD-UHFFFAOYSA-N	C10H18O3	C(CCCCC(=O)O)CCCC=O	Medium-chain fatty acids	147.6726344
10-Oxodecanoate|C02217	204.1594946	-1	[M+NH4]+	FYURGFQVSMALOD-UHFFFAOYSA-N	C10H18O3	C(CCCCC(=O)O)CCCC=O	Medium-chain fatty acids	146.68299
Dehydroalanine|C02218	88.03932844	-1	[M+H]+	UQBOJOOOTLPNST-UHFFFAOYSA-N	C3H5NO2	C=C(C(=O)O)N	Alpha amino acids	124.9077221
Dehydroalanine|C02218	70.02872844	-1	[M+H-H2O]+	UQBOJOOOTLPNST-UHFFFAOYSA-N	C3H5NO2	C=C(C(=O)O)N	Alpha amino acids	120.4825481
Dehydroalanine|C02218	110.0213284	-1	[M+Na]+	UQBOJOOOTLPNST-UHFFFAOYSA-N	C3H5NO2	C=C(C(=O)O)N	Alpha amino acids	130.2317628
Dehydroalanine|C02218	105.0659284	-1	[M+NH4]+	UQBOJOOOTLPNST-UHFFFAOYSA-N	C3H5NO2	C=C(C(=O)O)N	Alpha amino acids	129.0390384
2-Aminomuconate|C02220	158.0448078	-1	[M+H]+	ZRHONLCTYUYMIQ-HSFFGMMNSA-N	C6H7NO4	C(=C\C(=O)O)\C=C(/C(=O)O)\N	Alpha amino acids	134.9162054
2-Aminomuconate|C02220	140.0342078	-1	[M+H-H2O]+	ZRHONLCTYUYMIQ-HSFFGMMNSA-N	C6H7NO4	C(=C\C(=O)O)\C=C(/C(=O)O)\N	Alpha amino acids	130.8743579
2-Aminomuconate|C02220	180.0268078	-1	[M+Na]+	ZRHONLCTYUYMIQ-HSFFGMMNSA-N	C6H7NO4	C(=C\C(=O)O)\C=C(/C(=O)O)\N	Alpha amino acids	139.7660754
2-Aminomuconate|C02220	175.0714078	-1	[M+NH4]+	ZRHONLCTYUYMIQ-HSFFGMMNSA-N	C6H7NO4	C(=C\C(=O)O)\C=C(/C(=O)O)\N	Alpha amino acids	138.6808371
2-Cyanopyridine|C02221	105.0447482	-1	[M+H]+	FFNVQNRYTPFDDP-UHFFFAOYSA-N	C6H4N2	C1=CC=NC(=C1)C#N	Pyridines and derivatives	119.4039702
2-Cyanopyridine|C02221	87.0341482	-1	[M+H-H2O]+	FFNVQNRYTPFDDP-UHFFFAOYSA-N	C6H4N2	C1=CC=NC(=C1)C#N	Pyridines and derivatives	114.3090374
2-Cyanopyridine|C02221	127.0267482	-1	[M+Na]+	FFNVQNRYTPFDDP-UHFFFAOYSA-N	C6H4N2	C1=CC=NC(=C1)C#N	Pyridines and derivatives	125.5415976
2-Cyanopyridine|C02221	122.0713482	-1	[M+NH4]+	FFNVQNRYTPFDDP-UHFFFAOYSA-N	C6H4N2	C1=CC=NC(=C1)C#N	Pyridines and derivatives	124.1658485
2-Maleylacetate|C02222	159.0288233	-1	[M+H]+	SOXXPQLIZIPMIZ-UPHRSURJSA-N	C6H6O5	C(C(=O)/C=C\C(=O)O)C(=O)O	Medium-chain keto acids and derivatives	134.1742546
2-Maleylacetate|C02222	141.0182233	-1	[M+H-H2O]+	SOXXPQLIZIPMIZ-UPHRSURJSA-N	C6H6O5	C(C(=O)/C=C\C(=O)O)C(=O)O	Medium-chain keto acids and derivatives	130.1429224
2-Maleylacetate|C02222	181.0108233	-1	[M+Na]+	SOXXPQLIZIPMIZ-UPHRSURJSA-N	C6H6O5	C(C(=O)/C=C\C(=O)O)C(=O)O	Medium-chain keto acids and derivatives	139.0113909
2-Maleylacetate|C02222	176.0554233	-1	[M+NH4]+	SOXXPQLIZIPMIZ-UPHRSURJSA-N	C6H6O5	C(C(=O)/C=C\C(=O)O)C(=O)O	Medium-chain keto acids and derivatives	137.9290132
2-Methylbutanal|C02223	87.08046502	-1	[M+H]+	BYGQBDHUGHBGMD-UHFFFAOYSA-N	C5H10O	CCC(C)C=O	Short-chain aldehydes	122.7958696
2-Methylbutanal|C02223	69.06986502	-1	[M+H-H2O]+	BYGQBDHUGHBGMD-UHFFFAOYSA-N	C5H10O	CCC(C)C=O	Short-chain aldehydes	118.3451935
2-Methylbutanal|C02223	109.062465	-1	[M+Na]+	BYGQBDHUGHBGMD-UHFFFAOYSA-N	C5H10O	CCC(C)C=O	Short-chain aldehydes	128.1512506
2-Methylbutanal|C02223	104.107065	-1	[M+NH4]+	BYGQBDHUGHBGMD-UHFFFAOYSA-N	C5H10O	CCC(C)C=O	Short-chain aldehydes	126.9514409
2-Methylcholine|C02224	119.1304893	-1	[M+H]+	JPKKMFOXWKNEEN-UHFFFAOYSA-N	C6H16NO	CC(C[N+](C)(C)C)O	Cholines	124.8873487
2-Methylcholine|C02224	101.1198893	-1	[M+H-H2O]+	JPKKMFOXWKNEEN-UHFFFAOYSA-N	C6H16NO	CC(C[N+](C)(C)C)O	Cholines	120.9292545
2-Methylcholine|C02224	141.1124893	-1	[M+Na]+	JPKKMFOXWKNEEN-UHFFFAOYSA-N	C6H16NO	CC(C[N+](C)(C)C)O	Cholines	129.6386894
2-Methylcholine|C02224	136.1570893	-1	[M+NH4]+	JPKKMFOXWKNEEN-UHFFFAOYSA-N	C6H16NO	CC(C[N+](C)(C)C)O	Cholines	128.5753092
2-Methylcitrate|C02225	207.0499527	-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	144.3699071
2-Methylcitrate|C02225	189.0393527	-1	[M+H-H2O]+	YNOXCRMFGMSKIJ-NFNCENRGSA-N	C7H10O7	C[C@H](C(=O)O)[C@@](CC(=O)O)(C(=O)O)O	Tricarboxylic acids and derivatives	140.7378524
2-Methylcitrate|C02225	229.0319527	-1	[M+Na]+	YNOXCRMFGMSKIJ-NFNCENRGSA-N	C7H10O7	C[C@H](C(=O)O)[C@@](CC(=O)O)(C(=O)O)O	Tricarboxylic acids and derivatives	148.7165273
2-Methylcitrate|C02225	224.0765527	-1	[M+NH4]+	YNOXCRMFGMSKIJ-NFNCENRGSA-N	C7H10O7	C[C@H](C(=O)O)[C@@](CC(=O)O)(C(=O)O)O	Tricarboxylic acids and derivatives	147.745022
2-Naphthylamine|C02227	144.0807994	-1	[M+H]+	JBIJLHTVPXGSAM-UHFFFAOYSA-N	C10H9N	C1=CC=C2C=C(C=CC2=C1)N	Naphthalenes	129.8563403
2-Naphthylamine|C02227	126.0701994	-1	[M+H-H2O]+	JBIJLHTVPXGSAM-UHFFFAOYSA-N	C10H9N	C1=CC=C2C=C(C=CC2=C1)N	Naphthalenes	125.0692843
2-Naphthylamine|C02227	166.0627994	-1	[M+Na]+	JBIJLHTVPXGSAM-UHFFFAOYSA-N	C10H9N	C1=CC=C2C=C(C=CC2=C1)N	Naphthalenes	135.6144965
2-Naphthylamine|C02227	161.1073994	-1	[M+NH4]+	JBIJLHTVPXGSAM-UHFFFAOYSA-N	C10H9N	C1=CC=C2C=C(C=CC2=C1)N	Naphthalenes	134.3246383
3-Methylguanine|C02230	166.0723599	-1	[M+H]+	XHBSBNYEHDQRCP-UHFFFAOYSA-N	C6H7N5O	CN1C2=C(C(=O)N=C1N)NC=N2	Purines and purine derivatives	135.4581195
3-Methylguanine|C02230	148.0617599	-1	[M+H-H2O]+	XHBSBNYEHDQRCP-UHFFFAOYSA-N	C6H7N5O	CN1C2=C(C(=O)N=C1N)NC=N2	Purines and purine derivatives	130.9806971
3-Methylguanine|C02230	188.0543599	-1	[M+Na]+	XHBSBNYEHDQRCP-UHFFFAOYSA-N	C6H7N5O	CN1C2=C(C(=O)N=C1N)NC=N2	Purines and purine derivatives	140.8364055
3-Methylguanine|C02230	183.0989599	-1	[M+NH4]+	XHBSBNYEHDQRCP-UHFFFAOYSA-N	C6H7N5O	CN1C2=C(C(=O)N=C1N)NC=N2	Purines and purine derivatives	139.632362
3-Nitroacrylate|C02231	118.0135076	-1	[M+H]+	MBNRADMGBBUWJK-OWOJBTEDSA-N	C3H3NO4	C(=C/[N+](=O)[O-])\C(=O)O	Acrylic acids and derivatives	127.4941953
3-Nitroacrylate|C02231	100.0029076	-1	[M+H-H2O]+	MBNRADMGBBUWJK-OWOJBTEDSA-N	C3H3NO4	C(=C/[N+](=O)[O-])\C(=O)O	Acrylic acids and derivatives	123.2348783
3-Nitroacrylate|C02231	139.9955076	-1	[M+Na]+	MBNRADMGBBUWJK-OWOJBTEDSA-N	C3H3NO4	C(=C/[N+](=O)[O-])\C(=O)O	Acrylic acids and derivatives	132.6130404
3-Nitroacrylate|C02231	135.0401076	-1	[M+NH4]+	MBNRADMGBBUWJK-OWOJBTEDSA-N	C3H3NO4	C(=C/[N+](=O)[O-])\C(=O)O	Acrylic acids and derivatives	131.4668334
3-Oxoadipyl-CoA|C02232	910.149118	-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	261.5120638
3-Oxoadipyl-CoA|C02232	892.138518	-1	[M+H-H2O]+	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	262.1360889
3-Oxoadipyl-CoA|C02232	932.131118	-1	[M+Na]+	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	260.6921071
3-Oxoadipyl-CoA|C02232	927.175718	-1	[M+NH4]+	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	260.8824986
3-Oxopentanoic acid|C02233	117.0546442	-1	[M+H]+	FHSUFDYFOHSYHI-UHFFFAOYSA-N	C5H8O3	CCC(=O)CC(=O)O	Short-chain keto acids and derivatives	128.2602225
3-Oxopentanoic acid|C02233	99.0440442	-1	[M+H-H2O]+	FHSUFDYFOHSYHI-UHFFFAOYSA-N	C5H8O3	CCC(=O)CC(=O)O	Short-chain keto acids and derivatives	123.97548
3-Oxopentanoic acid|C02233	139.0366442	-1	[M+Na]+	FHSUFDYFOHSYHI-UHFFFAOYSA-N	C5H8O3	CCC(=O)CC(=O)O	Short-chain keto acids and derivatives	133.4098316
3-Oxopentanoic acid|C02233	134.0812442	-1	[M+NH4]+	FHSUFDYFOHSYHI-UHFFFAOYSA-N	C5H8O3	CCC(=O)CC(=O)O	Short-chain keto acids and derivatives	132.2567156
4-Cyanopyridine|C02234	105.0447482	-1	[M+H]+	GPHQHTOMRSGBNZ-UHFFFAOYSA-N	C6H4N2	C1=CN=CC=C1C#N	Pyridines and derivatives	120.3146162
4-Cyanopyridine|C02234	87.0341482	-1	[M+H-H2O]+	GPHQHTOMRSGBNZ-UHFFFAOYSA-N	C6H4N2	C1=CN=CC=C1C#N	Pyridines and derivatives	115.2737368
4-Cyanopyridine|C02234	127.0267482	-1	[M+Na]+	GPHQHTOMRSGBNZ-UHFFFAOYSA-N	C6H4N2	C1=CN=CC=C1C#N	Pyridines and derivatives	126.3861398
4-Cyanopyridine|C02234	122.0713482	-1	[M+NH4]+	GPHQHTOMRSGBNZ-UHFFFAOYSA-N	C6H4N2	C1=CN=CC=C1C#N	Pyridines and derivatives	125.0253041
4-Nitrocatechol|C02235	156.0291577	-1	[M+H]+	XJNPNXSISMKQEX-UHFFFAOYSA-N	C6H5NO4	C1=CC(=C(C=C1[N+](=O)[O-])O)O	Nitrophenols	132.2729515
4-Nitrocatechol|C02235	138.0185577	-1	[M+H-H2O]+	XJNPNXSISMKQEX-UHFFFAOYSA-N	C6H5NO4	C1=CC(=C(C=C1[N+](=O)[O-])O)O	Nitrophenols	127.7795282
4-Nitrocatechol|C02235	178.0111577	-1	[M+Na]+	XJNPNXSISMKQEX-UHFFFAOYSA-N	C6H5NO4	C1=CC(=C(C=C1[N+](=O)[O-])O)O	Nitrophenols	137.6715137
4-Nitrocatechol|C02235	173.0557577	-1	[M+NH4]+	XJNPNXSISMKQEX-UHFFFAOYSA-N	C6H5NO4	C1=CC(=C(C=C1[N+](=O)[O-])O)O	Nitrophenols	136.4628288
4-Sulfobenzoate|C02236	203.0008943	-1	[M+H]+	HWAQOZGATRIYQG-UHFFFAOYSA-N	C7H6O5S	C1=CC(=CC=C1C(=O)O)S(=O)(=O)O	4-sulfobenzoic acids	142.6860006
4-Sulfobenzoate|C02236	184.9902943	-1	[M+H-H2O]+	HWAQOZGATRIYQG-UHFFFAOYSA-N	C7H6O5S	C1=CC(=CC=C1C(=O)O)S(=O)(=O)O	4-sulfobenzoic acids	138.5655832
4-Sulfobenzoate|C02236	224.9828943	-1	[M+Na]+	HWAQOZGATRIYQG-UHFFFAOYSA-N	C7H6O5S	C1=CC(=CC=C1C(=O)O)S(=O)(=O)O	4-sulfobenzoic acids	147.6260674
4-Sulfobenzoate|C02236	220.0274943	-1	[M+NH4]+	HWAQOZGATRIYQG-UHFFFAOYSA-N	C7H6O5S	C1=CC(=CC=C1C(=O)O)S(=O)(=O)O	4-sulfobenzoic acids	146.5210411
5-Valerolactone|C02240	101.0597296	-1	[M+H]+	OZJPLYNZGCXSJM-UHFFFAOYSA-N	C5H8O2	C1CCOC(=O)C1	Delta valerolactones	120.3211222
5-Valerolactone|C02240	83.0491296	-1	[M+H-H2O]+	OZJPLYNZGCXSJM-UHFFFAOYSA-N	C5H8O2	C1CCOC(=O)C1	Delta valerolactones	115.222133
5-Valerolactone|C02240	123.0417296	-1	[M+Na]+	OZJPLYNZGCXSJM-UHFFFAOYSA-N	C5H8O2	C1CCOC(=O)C1	Delta valerolactones	126.4644565
5-Valerolactone|C02240	118.0863296	-1	[M+NH4]+	OZJPLYNZGCXSJM-UHFFFAOYSA-N	C5H8O2	C1CCOC(=O)C1	Delta valerolactones	125.0873487
7-Methyladenine|C02241	150.0774453	-1	[M+H]+	HCGHYQLFMPXSDU-UHFFFAOYSA-N	C6H7N5	CN1C=NC2=C1C(=NC=N2)N	6-aminopurines	132.3638099
7-Methyladenine|C02241	132.0668453	-1	[M+H-H2O]+	HCGHYQLFMPXSDU-UHFFFAOYSA-N	C6H7N5	CN1C=NC2=C1C(=NC=N2)N	6-aminopurines	127.7321281
7-Methyladenine|C02241	172.0594453	-1	[M+Na]+	HCGHYQLFMPXSDU-UHFFFAOYSA-N	C6H7N5	CN1C=NC2=C1C(=NC=N2)N	6-aminopurines	137.931647
7-Methyladenine|C02241	167.1040453	-1	[M+NH4]+	HCGHYQLFMPXSDU-UHFFFAOYSA-N	C6H7N5	CN1C=NC2=C1C(=NC=N2)N	6-aminopurines	136.6847547
7-Methylguanine|C02242	166.0723599	-1	[M+H]+	FZWGECJQACGGTI-UHFFFAOYSA-N	C6H7N5O	CN1C=NC2=C1C(=O)N=C(N2)N	Hypoxanthines	135.7188767
7-Methylguanine|C02242	148.0617599	-1	[M+H-H2O]+	FZWGECJQACGGTI-UHFFFAOYSA-N	C6H7N5O	CN1C=NC2=C1C(=O)N=C(N2)N	Hypoxanthines	131.2515052
7-Methylguanine|C02242	188.0543599	-1	[M+Na]+	FZWGECJQACGGTI-UHFFFAOYSA-N	C6H7N5O	CN1C=NC2=C1C(=O)N=C(N2)N	Hypoxanthines	141.0848405
7-Methylguanine|C02242	183.0989599	-1	[M+NH4]+	FZWGECJQACGGTI-UHFFFAOYSA-N	C6H7N5O	CN1C=NC2=C1C(=O)N=C(N2)N	Hypoxanthines	139.8835799
8-Oxocoformycin|C02243	283.1037197	-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	163.9526455
8-Oxocoformycin|C02243	265.0931197	-1	[M+H-H2O]+	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	160.4314573
8-Oxocoformycin|C02243	305.0857197	-1	[M+Na]+	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	168.1574174
8-Oxocoformycin|C02243	300.1303197	-1	[M+NH4]+	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	167.2185079
Anthraniloyl-CoA|C02247	887.1596231	-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	261.6380394
Anthraniloyl-CoA|C02247	869.1490231	-1	[M+H-H2O]+	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	262.0645162
Anthraniloyl-CoA|C02247	909.1416231	-1	[M+Na]+	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	261.0540555
Anthraniloyl-CoA|C02247	904.1862231	-1	[M+NH4]+	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	261.1917477
Arachidonyl-CoA|C02249	1054.352175	-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	303.6221256
Arachidonyl-CoA|C02249	1036.341575	-1	[M+H-H2O]+	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	304.12582
Arachidonyl-CoA|C02249	1076.334175	-1	[M+Na]+	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	302.9675869
Arachidonyl-CoA|C02249	1071.378775	-1	[M+NH4]+	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	303.1189161
Benzoylagmatine|C02253	235.1553613	-1	[M+H]+	ZRBMNUPECIGKKJ-UHFFFAOYSA-N	C12H18N4O	C1=CC=C(C=C1)C(=O)NCCCCN=C(N)N	Benzamides	153.0159412
Benzoylagmatine|C02253	217.1447613	-1	[M+H-H2O]+	ZRBMNUPECIGKKJ-UHFFFAOYSA-N	C12H18N4O	C1=CC=C(C=C1)C(=O)NCCCCN=C(N)N	Benzamides	149.5159888
Benzoylagmatine|C02253	257.1373613	-1	[M+Na]+	ZRBMNUPECIGKKJ-UHFFFAOYSA-N	C12H18N4O	C1=CC=C(C=C1)C(=O)NCCCCN=C(N)N	Benzamides	157.1981823
Benzoylagmatine|C02253	252.1819613	-1	[M+NH4]+	ZRBMNUPECIGKKJ-UHFFFAOYSA-N	C12H18N4O	C1=CC=C(C=C1)C(=O)NCCCCN=C(N)N	Benzamides	156.26403
Castanospermine|C02256	190.1074081	-1	[M+H]+	JDVVGAQPNNXQDW-TVNFTVLESA-N	C8H15NO4	C1CN2C[C@@H]([C@H]([C@@H]([C@H]2[C@H]1O)O)O)O	Indolizidines	144.0556248
Castanospermine|C02256	172.0968081	-1	[M+H-H2O]+	JDVVGAQPNNXQDW-TVNFTVLESA-N	C8H15NO4	C1CN2C[C@@H]([C@H]([C@@H]([C@H]2[C@H]1O)O)O)O	Indolizidines	139.780659
Castanospermine|C02256	212.0894081	-1	[M+Na]+	JDVVGAQPNNXQDW-TVNFTVLESA-N	C8H15NO4	C1CN2C[C@@H]([C@H]([C@@H]([C@H]2[C@H]1O)O)O)O	Indolizidines	149.1848727
Castanospermine|C02256	207.1340081	-1	[M+NH4]+	JDVVGAQPNNXQDW-TVNFTVLESA-N	C8H15NO4	C1CN2C[C@@H]([C@H]([C@@H]([C@H]2[C@H]1O)O)O)O	Indolizidines	148.0371499
D-2-Aminobutyrate|C02261	104.0706286	-1	[M+H]+	QWCKQJZIFLGMSD-GSVOUGTGSA-N	C4H9NO2	CC[C@H](C(=O)O)N	D-alpha-amino acids	127.3865052
D-2-Aminobutyrate|C02261	86.0600286	-1	[M+H-H2O]+	QWCKQJZIFLGMSD-GSVOUGTGSA-N	C4H9NO2	CC[C@H](C(=O)O)N	D-alpha-amino acids	123.0535507
D-2-Aminobutyrate|C02261	126.0526286	-1	[M+Na]+	QWCKQJZIFLGMSD-GSVOUGTGSA-N	C4H9NO2	CC[C@H](C(=O)O)N	D-alpha-amino acids	132.5960705
D-2-Aminobutyrate|C02261	121.0972286	-1	[M+NH4]+	QWCKQJZIFLGMSD-GSVOUGTGSA-N	C4H9NO2	CC[C@H](C(=O)O)N	D-alpha-amino acids	131.4293337
D-Glucose oxime|C02264	196.0815872	-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	144.2622052
D-Glucose oxime|C02264	178.0709872	-1	[M+H-H2O]+	FQDOAQMGAIINEJ-LJVFLWCUSA-N	C6H13NO6	C([C@H]([C@H]([C@@H]([C@H](/C=N/O)O)O)O)O)O	Hexoses	140.5753906
D-Glucose oxime|C02264	218.0635872	-1	[M+Na]+	FQDOAQMGAIINEJ-LJVFLWCUSA-N	C6H13NO6	C([C@H]([C@H]([C@@H]([C@H](/C=N/O)O)O)O)O)O	Hexoses	148.6759948
D-Glucose oxime|C02264	213.1081872	-1	[M+NH4]+	FQDOAQMGAIINEJ-LJVFLWCUSA-N	C6H13NO6	C([C@H]([C@H]([C@@H]([C@H](/C=N/O)O)O)O)O)O	Hexoses	147.6893173
D-Xylonolactone|C02266	149.0444734	-1	[M+H]+	XXBSUZSONOQQGK-FLRLBIABSA-N	C5H8O5	C1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O	Delta valerolactones	133.1418156
D-Xylonolactone|C02266	131.0338734	-1	[M+H-H2O]+	XXBSUZSONOQQGK-FLRLBIABSA-N	C5H8O5	C1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O	Delta valerolactones	128.5468244
D-Xylonolactone|C02266	171.0264734	-1	[M+Na]+	XXBSUZSONOQQGK-FLRLBIABSA-N	C5H8O5	C1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O	Delta valerolactones	138.6646479
D-Xylonolactone|C02266	166.0710734	-1	[M+NH4]+	XXBSUZSONOQQGK-FLRLBIABSA-N	C5H8O5	C1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O	Delta valerolactones	137.4279219
Deoxycoformycin|C02267	269.1244551	-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	161.7920343
Deoxycoformycin|C02267	251.1138551	-1	[M+H-H2O]+	FPVKHBSQESCIEP-JQCXWYLXSA-N	C11H16N4O4	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC=NC[C@H]3O)CO)O	Imidazodiazepines	158.1853792
Deoxycoformycin|C02267	291.1064551	-1	[M+Na]+	FPVKHBSQESCIEP-JQCXWYLXSA-N	C11H16N4O4	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC=NC[C@H]3O)CO)O	Imidazodiazepines	166.1017477
Deoxycoformycin|C02267	286.1510551	-1	[M+NH4]+	FPVKHBSQESCIEP-JQCXWYLXSA-N	C11H16N4O4	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC=NC[C@H]3O)CO)O	Imidazodiazepines	165.1391236
Dichloromethane|C02271	84.96065544	-1	[M+H]+	YMWUJEATGCHHMB-UHFFFAOYSA-N	CH2Cl2	C(Cl)Cl	Halomethanes	127.7241657
Dichloromethane|C02271	66.95005544	-1	[M+H-H2O]+	YMWUJEATGCHHMB-UHFFFAOYSA-N	CH2Cl2	C(Cl)Cl	Halomethanes	123.4184806
Dichloromethane|C02271	106.9426554	-1	[M+Na]+	YMWUJEATGCHHMB-UHFFFAOYSA-N	CH2Cl2	C(Cl)Cl	Halomethanes	132.9065809
Dichloromethane|C02271	101.9872554	-1	[M+NH4]+	YMWUJEATGCHHMB-UHFFFAOYSA-N	CH2Cl2	C(Cl)Cl	Halomethanes	131.745377
Diethyl sulfide|C02272	91.0576214	-1	[M+H]+	LJSQFQKUNVCTIA-UHFFFAOYSA-N	C4H10S	CCSCC	Dialkylthioethers	119.3632693
Diethyl sulfide|C02272	73.0470214	-1	[M+H-H2O]+	LJSQFQKUNVCTIA-UHFFFAOYSA-N	C4H10S	CCSCC	Dialkylthioethers	115.0650545
Diethyl sulfide|C02272	113.0396214	-1	[M+Na]+	LJSQFQKUNVCTIA-UHFFFAOYSA-N	C4H10S	CCSCC	Dialkylthioethers	124.5333591
Diethyl sulfide|C02272	108.0842214	-1	[M+NH4]+	LJSQFQKUNVCTIA-UHFFFAOYSA-N	C4H10S	CCSCC	Dialkylthioethers	123.3752407
Digalacturonate|C02273	371.0820408	-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	181.2584819
Digalacturonate|C02273	353.0714408	-1	[M+H-H2O]+	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	178.4676599
Digalacturonate|C02273	393.0640408	-1	[M+Na]+	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	184.5700202
Digalacturonate|C02273	388.1086408	-1	[M+NH4]+	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	183.8326257
Dihydrocoumarin|C02274	149.0597296	-1	[M+H]+	VMUXSMXIQBNMGZ-UHFFFAOYSA-N	C9H8O2	C1CC(=O)OC2=CC=CC=C21	3,4-dihydrocoumarins	130.3623331
Dihydrocoumarin|C02274	131.0491296	-1	[M+H-H2O]+	VMUXSMXIQBNMGZ-UHFFFAOYSA-N	C9H8O2	C1CC(=O)OC2=CC=CC=C21	3,4-dihydrocoumarins	125.5671318
Dihydrocoumarin|C02274	171.0417296	-1	[M+Na]+	VMUXSMXIQBNMGZ-UHFFFAOYSA-N	C9H8O2	C1CC(=O)OC2=CC=CC=C21	3,4-dihydrocoumarins	136.1301538
Dihydrocoumarin|C02274	166.0863296	-1	[M+NH4]+	VMUXSMXIQBNMGZ-UHFFFAOYSA-N	C9H8O2	C1CC(=O)OC2=CC=CC=C21	3,4-dihydrocoumarins	134.8381432
1-Dodecanol|C02277	187.2056657	-1	[M+H]+	LQZZUXJYWNFBMV-UHFFFAOYSA-N	C12H26O	CCCCCCCCCCCCO	Fatty alcohols	149.6559546
1-Dodecanol|C02277	169.1950657	-1	[M+H-H2O]+	LQZZUXJYWNFBMV-UHFFFAOYSA-N	C12H26O	CCCCCCCCCCCCO	Fatty alcohols	145.9605887
1-Dodecanol|C02277	209.1876657	-1	[M+Na]+	LQZZUXJYWNFBMV-UHFFFAOYSA-N	C12H26O	CCCCCCCCCCCCO	Fatty alcohols	154.0828087
1-Dodecanol|C02277	204.2322657	-1	[M+NH4]+	LQZZUXJYWNFBMV-UHFFFAOYSA-N	C12H26O	CCCCCCCCCCCCO	Fatty alcohols	153.0929337
Dodecylaldehyde|C02278	185.1900156	-1	[M+H]+	HFJRKMMYBMWEAD-UHFFFAOYSA-N	C12H24O	CCCCCCCCCCCC=O	Medium-chain aldehydes	149.2292385
Dodecylaldehyde|C02278	167.1794156	-1	[M+H-H2O]+	HFJRKMMYBMWEAD-UHFFFAOYSA-N	C12H24O	CCCCCCCCCCCC=O	Medium-chain aldehydes	145.5153526
Dodecylaldehyde|C02278	207.1720156	-1	[M+Na]+	HFJRKMMYBMWEAD-UHFFFAOYSA-N	C12H24O	CCCCCCCCCCCC=O	Medium-chain aldehydes	153.6786516
Dodecylaldehyde|C02278	202.2166156	-1	[M+NH4]+	HFJRKMMYBMWEAD-UHFFFAOYSA-N	C12H24O	CCCCCCCCCCCC=O	Medium-chain aldehydes	152.683696
Glycyrrhetinate|C02283	471.3469103	-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	217.2193371
Glycyrrhetinate|C02283	453.3363103	-1	[M+H-H2O]+	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	215.5998542
Glycyrrhetinate|C02283	493.3289103	-1	[M+Na]+	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	219.1239497
Glycyrrhetinate|C02283	488.3735103	-1	[M+NH4]+	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	218.7015115
Glycyrrhizinate|C02284	823.4110864	-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	275.9990279
Glycyrrhizinate|C02284	805.4004864	-1	[M+H-H2O]+	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	275.9705926
Glycyrrhizinate|C02284	845.3930864	-1	[M+Na]+	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	275.983183
Glycyrrhizinate|C02284	840.4376864	-1	[M+NH4]+	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	275.991577
Hydroxymalonate|C02287	121.0131733	-1	[M+H]+	ROBFUDYVXSDBQM-UHFFFAOYSA-N	C3H4O5	C(C(=O)O)(C(=O)O)O	Dicarboxylic acids and derivatives	130.0719564
Hydroxymalonate|C02287	103.0025733	-1	[M+H-H2O]+	ROBFUDYVXSDBQM-UHFFFAOYSA-N	C3H4O5	C(C(=O)O)(C(=O)O)O	Dicarboxylic acids and derivatives	125.8543023
Hydroxymalonate|C02287	142.9951733	-1	[M+Na]+	ROBFUDYVXSDBQM-UHFFFAOYSA-N	C3H4O5	C(C(=O)O)(C(=O)O)O	Dicarboxylic acids and derivatives	135.1393501
Hydroxymalonate|C02287	138.0397733	-1	[M+NH4]+	ROBFUDYVXSDBQM-UHFFFAOYSA-N	C3H4O5	C(C(=O)O)(C(=O)O)O	Dicarboxylic acids and derivatives	134.0047986
Isopiperitenone|C02289	151.1117652	-1	[M+H]+	SEZLYIWMVRUIKT-VIFPVBQESA-N	C10H14O	CC1=CC(=O)[C@@H](CC1)C(=C)C	Menthane monoterpenoids	131.0828446
Isopiperitenone|C02289	133.1011652	-1	[M+H-H2O]+	SEZLYIWMVRUIKT-VIFPVBQESA-N	C10H14O	CC1=CC(=O)[C@@H](CC1)C(=C)C	Menthane monoterpenoids	126.5550886
Isopiperitenone|C02289	173.0937652	-1	[M+Na]+	SEZLYIWMVRUIKT-VIFPVBQESA-N	C10H14O	CC1=CC(=O)[C@@H](CC1)C(=C)C	Menthane monoterpenoids	136.5241828
Isopiperitenone|C02289	168.1383652	-1	[M+NH4]+	SEZLYIWMVRUIKT-VIFPVBQESA-N	C10H14O	CC1=CC(=O)[C@@H](CC1)C(=C)C	Menthane monoterpenoids	135.3057717
L-Carnitinamide|C02290	162.1363029	-1	[M+H]+	KWIXGIMKELMNGH-ZCFIWIBFSA-O	C7H17N2O2	C[N+](C)(C)C[C@@H](CC(=O)N)O	Cholines	134.7283194
L-Carnitinamide|C02290	144.1257029	-1	[M+H-H2O]+	KWIXGIMKELMNGH-ZCFIWIBFSA-O	C7H17N2O2	C[N+](C)(C)C[C@@H](CC(=O)N)O	Cholines	131.0479259
L-Carnitinamide|C02290	184.1183029	-1	[M+Na]+	KWIXGIMKELMNGH-ZCFIWIBFSA-O	C7H17N2O2	C[N+](C)(C)C[C@@H](CC(=O)N)O	Cholines	139.1374044
L-Carnitinamide|C02290	179.1629029	-1	[M+NH4]+	KWIXGIMKELMNGH-ZCFIWIBFSA-O	C7H17N2O2	C[N+](C)(C)C[C@@H](CC(=O)N)O	Cholines	138.1514888
Latia luciferin|C02293	237.1849302	-1	[M+H]+	MJURCEOLOMHLAX-ZRDIBKRKSA-N	C15H24O2	CC1=C(C(CCC1)(C)C)CC/C(=C/OC=O)/C	Enol esters	159.5112292
Latia luciferin|C02293	219.1743302	-1	[M+H-H2O]+	MJURCEOLOMHLAX-ZRDIBKRKSA-N	C15H24O2	CC1=C(C(CCC1)(C)C)CC/C(=C/OC=O)/C	Enol esters	155.9703869
Latia luciferin|C02293	259.1669302	-1	[M+Na]+	MJURCEOLOMHLAX-ZRDIBKRKSA-N	C15H24O2	CC1=C(C(CCC1)(C)C)CC/C(=C/OC=O)/C	Enol esters	163.7461587
Latia luciferin|C02293	254.2115302	-1	[M+NH4]+	MJURCEOLOMHLAX-ZRDIBKRKSA-N	C15H24O2	CC1=C(C(CCC1)(C)C)CC/C(=C/OC=O)/C	Enol esters	162.7998617
Methylguanidine|C02294	74.07129728	-1	[M+H]+	CHJJGSNFBQVOTG-UHFFFAOYSA-N	C2H7N3	CN=C(N)N	Guanidines	125.2297615
Methylguanidine|C02294	56.06069728	-1	[M+H-H2O]+	CHJJGSNFBQVOTG-UHFFFAOYSA-N	C2H7N3	CN=C(N)N	Guanidines	120.8718074
Methylguanidine|C02294	96.05329728	-1	[M+Na]+	CHJJGSNFBQVOTG-UHFFFAOYSA-N	C2H7N3	CN=C(N)N	Guanidines	130.4736068
Methylguanidine|C02294	91.09789728	-1	[M+NH4]+	CHJJGSNFBQVOTG-UHFFFAOYSA-N	C2H7N3	CN=C(N)N	Guanidines	129.2987833
Methylitaconate|C02295	145.0495588	-1	[M+H]+	IZFHMLDRUVYBGK-UHFFFAOYSA-N	C6H8O4	CC(C(=C)C(=O)O)C(=O)O	Methyl-branched fatty acids	133.1852767
Methylitaconate|C02295	127.0389588	-1	[M+H-H2O]+	IZFHMLDRUVYBGK-UHFFFAOYSA-N	C6H8O4	CC(C(=C)C(=O)O)C(=O)O	Methyl-branched fatty acids	129.1683939
Methylitaconate|C02295	167.0315588	-1	[M+Na]+	IZFHMLDRUVYBGK-UHFFFAOYSA-N	C6H8O4	CC(C(=C)C(=O)O)C(=O)O	Methyl-branched fatty acids	138.0055223
Methylitaconate|C02295	162.0761588	-1	[M+NH4]+	IZFHMLDRUVYBGK-UHFFFAOYSA-N	C6H8O4	CC(C(=C)C(=O)O)C(=O)O	Methyl-branched fatty acids	136.9268817
N-Acetylindoxyl|C02298	176.0706286	-1	[M+H]+	NNJXIAOPPYUVAX-UHFFFAOYSA-N	C10H9NO2	CC(=O)N1C=C(C2=CC=CC=C21)O	Hydroxyindoles	136.5394654
N-Acetylindoxyl|C02298	158.0600286	-1	[M+H-H2O]+	NNJXIAOPPYUVAX-UHFFFAOYSA-N	C10H9NO2	CC(=O)N1C=C(C2=CC=CC=C21)O	Hydroxyindoles	132.0702501
N-Acetylindoxyl|C02298	198.0526286	-1	[M+Na]+	NNJXIAOPPYUVAX-UHFFFAOYSA-N	C10H9NO2	CC(=O)N1C=C(C2=CC=CC=C21)O	Hydroxyindoles	141.907024
N-Acetylindoxyl|C02298	193.0972286	-1	[M+NH4]+	NNJXIAOPPYUVAX-UHFFFAOYSA-N	C10H9NO2	CC(=O)N1C=C(C2=CC=CC=C21)O	Hydroxyindoles	140.7054658
N-Methylaniline|C02299	108.0807994	-1	[M+H]+	AFBPFSWMIHJQDM-UHFFFAOYSA-N	C7H9N	CNC1=CC=CC=C1	Phenylalkylamines	121.0419775
N-Methylaniline|C02299	90.0701994	-1	[M+H-H2O]+	AFBPFSWMIHJQDM-UHFFFAOYSA-N	C7H9N	CNC1=CC=CC=C1	Phenylalkylamines	116.0466892
N-Methylaniline|C02299	130.0627994	-1	[M+Na]+	AFBPFSWMIHJQDM-UHFFFAOYSA-N	C7H9N	CNC1=CC=CC=C1	Phenylalkylamines	127.0575393
N-Methylaniline|C02299	125.1073994	-1	[M+NH4]+	AFBPFSWMIHJQDM-UHFFFAOYSA-N	C7H9N	CNC1=CC=CC=C1	Phenylalkylamines	125.7093483
Phenylhydrazine|C02304	109.0760483	-1	[M+H]+	HKOOXMFOFWEVGF-UHFFFAOYSA-N	C6H8N2	C1=CC=C(C=C1)NN	Phenylhydrazines	124.1099607
Phenylhydrazine|C02304	91.0654483	-1	[M+H-H2O]+	HKOOXMFOFWEVGF-UHFFFAOYSA-N	C6H8N2	C1=CC=C(C=C1)NN	Phenylhydrazines	119.1709437
Phenylhydrazine|C02304	131.0580483	-1	[M+Na]+	HKOOXMFOFWEVGF-UHFFFAOYSA-N	C6H8N2	C1=CC=C(C=C1)NN	Phenylhydrazines	130.0564124
Phenylhydrazine|C02304	126.1026483	-1	[M+NH4]+	HKOOXMFOFWEVGF-UHFFFAOYSA-N	C6H8N2	C1=CC=C(C=C1)NN	Phenylhydrazines	128.7238412
Phosphocreatine|C02305	212.0431071	-1	[M+H]+	DRBBFCLWYRJSJZ-UHFFFAOYSA-N	C4H10N3O5P	CN(CC(=O)O)/C(=N/P(=O)(O)O)/N	Alpha amino acids and derivatives	145.0089354
Phosphocreatine|C02305	194.0325071	-1	[M+H-H2O]+	DRBBFCLWYRJSJZ-UHFFFAOYSA-N	C4H10N3O5P	CN(CC(=O)O)/C(=N/P(=O)(O)O)/N	Alpha amino acids and derivatives	141.4669851
Phosphocreatine|C02305	234.0251071	-1	[M+Na]+	DRBBFCLWYRJSJZ-UHFFFAOYSA-N	C4H10N3O5P	CN(CC(=O)O)/C(=N/P(=O)(O)O)/N	Alpha amino acids and derivatives	149.2454969
Phosphocreatine|C02305	229.0697071	-1	[M+NH4]+	DRBBFCLWYRJSJZ-UHFFFAOYSA-N	C4H10N3O5P	CN(CC(=O)O)/C(=N/P(=O)(O)O)/N	Alpha amino acids and derivatives	148.2988083
Phosphoramidate|C02306	98.00017965	-1	[M+H]+	PTMHPRAIXMAOOB-UHFFFAOYSA-N	H4NO3P	NP(=O)(O)O	Non-metal phosphonates	117.1561316
Phosphoramidate|C02306	79.98957965	-1	[M+H-H2O]+	PTMHPRAIXMAOOB-UHFFFAOYSA-N	H4NO3P	NP(=O)(O)O	Non-metal phosphonates	112.8159092
Phosphoramidate|C02306	119.9821797	-1	[M+Na]+	PTMHPRAIXMAOOB-UHFFFAOYSA-N	H4NO3P	NP(=O)(O)O	Non-metal phosphonates	122.3803104
Phosphoramidate|C02306	115.0267797	-1	[M+NH4]+	PTMHPRAIXMAOOB-UHFFFAOYSA-N	H4NO3P	NP(=O)(O)O	Non-metal phosphonates	121.2097285
Salicyl alcohol|C02323	125.0597296	-1	[M+H]+	CQRYARSYNCAZFO-UHFFFAOYSA-N	C7H8O2	C1=CC=C(C(=C1)CO)O	Benzyl alcohols	126.2065101
Salicyl alcohol|C02323	107.0491296	-1	[M+H-H2O]+	CQRYARSYNCAZFO-UHFFFAOYSA-N	C7H8O2	C1=CC=C(C(=C1)CO)O	Benzyl alcohols	121.3901306
Salicyl alcohol|C02323	147.0417296	-1	[M+Na]+	CQRYARSYNCAZFO-UHFFFAOYSA-N	C7H8O2	C1=CC=C(C(=C1)CO)O	Benzyl alcohols	132.0018083
Salicyl alcohol|C02323	142.0863296	-1	[M+NH4]+	CQRYARSYNCAZFO-UHFFFAOYSA-N	C7H8O2	C1=CC=C(C(=C1)CO)O	Benzyl alcohols	130.7034495
Sinapyl alcohol|C02325	211.096509	-1	[M+H]+	LZFOPEXOUVTGJS-ONEGZZNKSA-N	C11H14O4	COC1=CC(=CC(=C1O)OC)/C=C/CO	Methoxyphenols	146.9901268
Sinapyl alcohol|C02325	193.085909	-1	[M+H-H2O]+	LZFOPEXOUVTGJS-ONEGZZNKSA-N	C11H14O4	COC1=CC(=CC(=C1O)OC)/C=C/CO	Methoxyphenols	142.9335932
Sinapyl alcohol|C02325	233.078509	-1	[M+Na]+	LZFOPEXOUVTGJS-ONEGZZNKSA-N	C11H14O4	COC1=CC(=CC(=C1O)OC)/C=C/CO	Methoxyphenols	151.8522869
Sinapyl alcohol|C02325	228.123109	-1	[M+NH4]+	LZFOPEXOUVTGJS-ONEGZZNKSA-N	C11H14O4	COC1=CC(=CC(=C1O)OC)/C=C/CO	Methoxyphenols	150.7648146
Tolmetin sodium|C02328	280.0944377	-1	[M+H]+	QGUALMNFRILWRA-UHFFFAOYSA-M	C15H14NNaO3	CC1=CC=C(C=C1)C(=O)C2=CC=C(N2C)CC(=O)[O-].[Na+]	NA	175.9880685
Tolmetin sodium|C02328	262.0838377	-1	[M+H-H2O]+	QGUALMNFRILWRA-UHFFFAOYSA-M	C15H14NNaO3	CC1=CC=C(C=C1)C(=O)C2=CC=C(N2C)CC(=O)[O-].[Na+]	NA	172.4478078
Tolmetin sodium|C02328	302.0764377	-1	[M+Na]+	QGUALMNFRILWRA-UHFFFAOYSA-M	C15H14NNaO3	CC1=CC=C(C=C1)C(=O)C2=CC=C(N2C)CC(=O)[O-].[Na+]	NA	180.2195285
Tolmetin sodium|C02328	297.1210377	-1	[M+NH4]+	QGUALMNFRILWRA-UHFFFAOYSA-M	C15H14NNaO3	CC1=CC=C(C=C1)C(=O)C2=CC=C(N2C)CC(=O)[O-].[Na+]	NA	179.2742757
Vinylacetyl-CoA|C02331	836.148724	-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	254.8497053
Vinylacetyl-CoA|C02331	818.138124	-1	[M+H-H2O]+	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	255.1876083
Vinylacetyl-CoA|C02331	858.130724	-1	[M+Na]+	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	254.3720636
Vinylacetyl-CoA|C02331	853.175324	-1	[M+NH4]+	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	254.4859552
Xanthopterin-B2|C02333	239.0775049	-1	[M+H]+	PINNBMAOEJRIQL-UHFFFAOYSA-N	C9H10N4O4	CC(C(=O)C1=NC2=C(NC1)NC(=O)NC2=O)O	Pteridines and derivatives	151.1417568
Xanthopterin-B2|C02333	221.0669049	-1	[M+H-H2O]+	PINNBMAOEJRIQL-UHFFFAOYSA-N	C9H10N4O4	CC(C(=O)C1=NC2=C(NC1)NC(=O)NC2=O)O	Pteridines and derivatives	147.3119121
Xanthopterin-B2|C02333	261.0595049	-1	[M+Na]+	PINNBMAOEJRIQL-UHFFFAOYSA-N	C9H10N4O4	CC(C(=O)C1=NC2=C(NC1)NC(=O)NC2=O)O	Pteridines and derivatives	155.7252572
Xanthopterin-B2|C02333	256.1041049	-1	[M+NH4]+	PINNBMAOEJRIQL-UHFFFAOYSA-N	C9H10N4O4	CC(C(=O)C1=NC2=C(NC1)NC(=O)NC2=O)O	Pteridines and derivatives	154.7007873
Z-Arg-Arg-NHMec|C02334	622.3096303	-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	240.6404115
Z-Arg-Arg-NHMec|C02334	604.2990303	-1	[M+H-H2O]+	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	239.6953293
Z-Arg-Arg-NHMec|C02334	644.2916303	-1	[M+Na]+	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	241.7101694
Z-Arg-Arg-NHMec|C02334	639.3362303	-1	[M+NH4]+	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	241.4770366
beta-Alanyl-CoA|C02335	839.1596231	-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	253.5325366
beta-Alanyl-CoA|C02335	821.1490231	-1	[M+H-H2O]+	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	253.9058107
beta-Alanyl-CoA|C02335	861.1416231	-1	[M+Na]+	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	253.0117531
beta-Alanyl-CoA|C02335	856.1862231	-1	[M+NH4]+	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	253.1353666
(+)-Norephedrine|C02343	152.1070141	-1	[M+H]+	DLNKOYKMWOXYQA-VXNVDRBHSA-N	C9H13NO	C[C@H]([C@H](C1=CC=CC=C1)O)N	Phenylpropanes	134.5207938
(+)-Norephedrine|C02343	134.0964141	-1	[M+H-H2O]+	DLNKOYKMWOXYQA-VXNVDRBHSA-N	C9H13NO	C[C@H]([C@H](C1=CC=CC=C1)O)N	Phenylpropanes	129.9937434
(+)-Norephedrine|C02343	174.0890141	-1	[M+Na]+	DLNKOYKMWOXYQA-VXNVDRBHSA-N	C9H13NO	C[C@H]([C@H](C1=CC=CC=C1)O)N	Phenylpropanes	139.9605167
(+)-Norephedrine|C02343	169.1336141	-1	[M+NH4]+	DLNKOYKMWOXYQA-VXNVDRBHSA-N	C9H13NO	C[C@H]([C@H](C1=CC=CC=C1)O)N	Phenylpropanes	138.7425422
(-)-endo-Fenchol|C02344	155.1430653	-1	[M+H]+	IAIHUHQCLTYTSF-MRTMQBJTSA-N	C10H18O	C[C@]12CC[C@H](C1)C([C@H]2O)(C)C	Bicyclic monoterpenoids	133.7067527
(-)-endo-Fenchol|C02344	137.1324653	-1	[M+H-H2O]+	IAIHUHQCLTYTSF-MRTMQBJTSA-N	C10H18O	C[C@]12CC[C@H](C1)C([C@H]2O)(C)C	Bicyclic monoterpenoids	129.4195185
(-)-endo-Fenchol|C02344	177.1250653	-1	[M+Na]+	IAIHUHQCLTYTSF-MRTMQBJTSA-N	C10H18O	C[C@]12CC[C@H](C1)C([C@H]2O)(C)C	Bicyclic monoterpenoids	138.854325
(-)-endo-Fenchol|C02344	172.1696653	-1	[M+NH4]+	IAIHUHQCLTYTSF-MRTMQBJTSA-N	C10H18O	C[C@]12CC[C@H](C1)C([C@H]2O)(C)C	Bicyclic monoterpenoids	137.7021524
(2S)-Flavan-4-ol|C02345	227.1066798	-1	[M+H]+	YTMFRMLVZQOBDR-WUJWULDRSA-N	C15H14O2	C1[C@H](OC2=CC=CC=C2C1O)C3=CC=CC=C3	Flavan-4-ols	153.7751974
(2S)-Flavan-4-ol|C02345	209.0960798	-1	[M+H-H2O]+	YTMFRMLVZQOBDR-WUJWULDRSA-N	C15H14O2	C1[C@H](OC2=CC=CC=C2C1O)C3=CC=CC=C3	Flavan-4-ols	149.5445921
(2S)-Flavan-4-ol|C02345	249.0886798	-1	[M+Na]+	YTMFRMLVZQOBDR-WUJWULDRSA-N	C15H14O2	C1[C@H](OC2=CC=CC=C2C1O)C3=CC=CC=C3	Flavan-4-ols	158.8489273
(2S)-Flavan-4-ol|C02345	244.1332798	-1	[M+NH4]+	YTMFRMLVZQOBDR-WUJWULDRSA-N	C15H14O2	C1[C@H](OC2=CC=CC=C2C1O)C3=CC=CC=C3	Flavan-4-ols	157.713848
o-Benzoquinone|C02351	109.0284294	-1	[M+H]+	WOAHJDHKFWSLKE-UHFFFAOYSA-N	C6H4O2	C1=CC(=O)C(=O)C=C1	O-benzoquinones	122.3429547
o-Benzoquinone|C02351	91.0178294	-1	[M+H-H2O]+	WOAHJDHKFWSLKE-UHFFFAOYSA-N	C6H4O2	C1=CC(=O)C(=O)C=C1	O-benzoquinones	117.361906
o-Benzoquinone|C02351	131.0104294	-1	[M+Na]+	WOAHJDHKFWSLKE-UHFFFAOYSA-N	C6H4O2	C1=CC(=O)C(=O)C=C1	O-benzoquinones	128.3410049
o-Benzoquinone|C02351	126.0550294	-1	[M+NH4]+	WOAHJDHKFWSLKE-UHFFFAOYSA-N	C6H4O2	C1=CC(=O)C(=O)C=C1	O-benzoquinones	126.9967741
2',3'-Cyclic AMP|C02353	330.0598198	-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	173.1825219
2',3'-Cyclic AMP|C02353	312.0492198	-1	[M+H-H2O]+	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	169.9668614
2',3'-Cyclic AMP|C02353	352.0418198	-1	[M+Na]+	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	177.0129207
2',3'-Cyclic AMP|C02353	347.0864198	-1	[M+NH4]+	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	176.1585381
2',3'-Cyclic CMP|C02354	306.0485865	-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	167.1102574
2',3'-Cyclic CMP|C02354	288.0379865	-1	[M+H-H2O]+	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	163.712716
2',3'-Cyclic CMP|C02354	328.0305865	-1	[M+Na]+	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	171.1630792
2',3'-Cyclic CMP|C02354	323.0751865	-1	[M+NH4]+	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	170.2585193
2',3'-Cyclic UMP|C02355	307.032602	-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	165.9969926
2',3'-Cyclic UMP|C02355	289.022002	-1	[M+H-H2O]+	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	162.5722907
2',3'-Cyclic UMP|C02355	329.014602	-1	[M+Na]+	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	170.082968
2',3'-Cyclic UMP|C02355	324.059202	-1	[M+NH4]+	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	169.1709344
2-Chlorobenzoate|C02357	157.0051071	-1	[M+H]+	IKCLCGXPQILATA-UHFFFAOYSA-N	C7H5ClO2	C1=CC=C(C(=C1)C(=O)O)Cl	Halobenzoic acids	130.5110273
2-Chlorobenzoate|C02357	138.9945071	-1	[M+H-H2O]+	IKCLCGXPQILATA-UHFFFAOYSA-N	C7H5ClO2	C1=CC=C(C(=C1)C(=O)O)Cl	Halobenzoic acids	125.9273937
2-Chlorobenzoate|C02357	178.9871071	-1	[M+Na]+	IKCLCGXPQILATA-UHFFFAOYSA-N	C7H5ClO2	C1=CC=C(C(=C1)C(=O)O)Cl	Halobenzoic acids	136.0197248
2-Chlorobenzoate|C02357	174.0317071	-1	[M+NH4]+	IKCLCGXPQILATA-UHFFFAOYSA-N	C7H5ClO2	C1=CC=C(C(=C1)C(=O)O)Cl	Halobenzoic acids	134.7862105
2-Fluorobenzoate|C02359	141.0346577	-1	[M+H]+	NSTREUWFTAOOKS-UHFFFAOYSA-N	C7H5FO2	C1=CC=C(C(=C1)C(=O)O)F	Halobenzoic acids	128.4660666
2-Fluorobenzoate|C02359	123.0240577	-1	[M+H-H2O]+	NSTREUWFTAOOKS-UHFFFAOYSA-N	C7H5FO2	C1=CC=C(C(=C1)C(=O)O)F	Halobenzoic acids	123.7690672
2-Fluorobenzoate|C02359	163.0166577	-1	[M+Na]+	NSTREUWFTAOOKS-UHFFFAOYSA-N	C7H5FO2	C1=CC=C(C(=C1)C(=O)O)F	Halobenzoic acids	134.114351
2-Fluorobenzoate|C02359	158.0612577	-1	[M+NH4]+	NSTREUWFTAOOKS-UHFFFAOYSA-N	C7H5FO2	C1=CC=C(C(=C1)C(=O)O)F	Halobenzoic acids	132.8492557
2-Hydroxyadipate|C02360	163.0601235	-1	[M+H]+	OTTXIFWBPRRYOG-UHFFFAOYSA-N	C6H10O5	C(CC(C(=O)O)O)CC(=O)O	Medium-chain fatty acids	136.59414
2-Hydroxyadipate|C02360	145.0495235	-1	[M+H-H2O]+	OTTXIFWBPRRYOG-UHFFFAOYSA-N	C6H10O5	C(CC(C(=O)O)O)CC(=O)O	Medium-chain fatty acids	132.6693691
2-Hydroxyadipate|C02360	185.0421235	-1	[M+Na]+	OTTXIFWBPRRYOG-UHFFFAOYSA-N	C6H10O5	C(CC(C(=O)O)O)CC(=O)O	Medium-chain fatty acids	141.3007545
2-Hydroxyadipate|C02360	180.0867235	-1	[M+NH4]+	OTTXIFWBPRRYOG-UHFFFAOYSA-N	C6H10O5	C(CC(C(=O)O)O)CC(=O)O	Medium-chain fatty acids	140.2478424
2-Oxosuccinamate|C02362	132.0291577	-1	[M+H]+	ONGPAWNLFDCRJE-UHFFFAOYSA-N	C4H5NO4	C(C(=O)C(=O)O)C(=O)N	Short-chain keto acids and derivatives	130.0224331
2-Oxosuccinamate|C02362	114.0185577	-1	[M+H-H2O]+	ONGPAWNLFDCRJE-UHFFFAOYSA-N	C4H5NO4	C(C(=O)C(=O)O)C(=O)N	Short-chain keto acids and derivatives	125.8674117
2-Oxosuccinamate|C02362	154.0111577	-1	[M+Na]+	ONGPAWNLFDCRJE-UHFFFAOYSA-N	C4H5NO4	C(C(=O)C(=O)O)C(=O)N	Short-chain keto acids and derivatives	135.0124809
2-Oxosuccinamate|C02362	149.0557577	-1	[M+NH4]+	ONGPAWNLFDCRJE-UHFFFAOYSA-N	C4H5NO4	C(C(=O)C(=O)O)C(=O)N	Short-chain keto acids and derivatives	133.89545
3-Ethoxybenzoate|C02363	167.0702943	-1	[M+H]+	DTFQMPQJMDEWKJ-UHFFFAOYSA-N	C9H10O3	CCOC1=CC=CC(=C1)C(=O)O	Benzoic acids	134.941102
3-Ethoxybenzoate|C02363	149.0596943	-1	[M+H-H2O]+	DTFQMPQJMDEWKJ-UHFFFAOYSA-N	C9H10O3	CCOC1=CC=CC(=C1)C(=O)O	Benzoic acids	130.5440505
3-Ethoxybenzoate|C02363	189.0522943	-1	[M+Na]+	DTFQMPQJMDEWKJ-UHFFFAOYSA-N	C9H10O3	CCOC1=CC=CC(=C1)C(=O)O	Benzoic acids	140.2213602
3-Ethoxybenzoate|C02363	184.0968943	-1	[M+NH4]+	DTFQMPQJMDEWKJ-UHFFFAOYSA-N	C9H10O3	CCOC1=CC=CC(=C1)C(=O)O	Benzoic acids	139.039407
3-Fluorobenzoate|C02364	141.0346577	-1	[M+H]+	MXNBDFWNYRNIBH-UHFFFAOYSA-N	C7H5FO2	C1=CC(=CC(=C1)F)C(=O)O	Halobenzoic acids	128.2825335
3-Fluorobenzoate|C02364	123.0240577	-1	[M+H-H2O]+	MXNBDFWNYRNIBH-UHFFFAOYSA-N	C7H5FO2	C1=CC(=CC(=C1)F)C(=O)O	Halobenzoic acids	123.5860451
3-Fluorobenzoate|C02364	163.0166577	-1	[M+Na]+	MXNBDFWNYRNIBH-UHFFFAOYSA-N	C7H5FO2	C1=CC(=CC(=C1)F)C(=O)O	Halobenzoic acids	133.9302157
3-Fluorobenzoate|C02364	158.0612577	-1	[M+NH4]+	MXNBDFWNYRNIBH-UHFFFAOYSA-N	C7H5FO2	C1=CC(=CC(=C1)F)C(=O)O	Halobenzoic acids	132.6652541
3-Methyloxindole|C02366	148.075714	-1	[M+H]+	BBZCPUCZKLTAJQ-UHFFFAOYSA-N	C9H9NO	CC1C2=CC=CC=C2NC1=O	Indolines	129.3176014
3-Methyloxindole|C02366	130.065114	-1	[M+H-H2O]+	BBZCPUCZKLTAJQ-UHFFFAOYSA-N	C9H9NO	CC1C2=CC=CC=C2NC1=O	Indolines	124.5538444
3-Methyloxindole|C02366	170.057714	-1	[M+Na]+	BBZCPUCZKLTAJQ-UHFFFAOYSA-N	C9H9NO	CC1C2=CC=CC=C2NC1=O	Indolines	135.0470465
3-Methyloxindole|C02366	165.102314	-1	[M+NH4]+	BBZCPUCZKLTAJQ-UHFFFAOYSA-N	C9H9NO	CC1C2=CC=CC=C2NC1=O	Indolines	133.7636861
3-Oxododecanoic acid|C02367	215.1641947	-1	[M+H]+	DZHSPYMHDVROSM-UHFFFAOYSA-N	C12H22O3	CCCCCCCCCC(=O)CC(=O)O	Medium-chain keto acids and derivatives	154.7918039
3-Oxododecanoic acid|C02367	197.1535947	-1	[M+H-H2O]+	DZHSPYMHDVROSM-UHFFFAOYSA-N	C12H22O3	CCCCCCCCCC(=O)CC(=O)O	Medium-chain keto acids and derivatives	151.2312215
3-Oxododecanoic acid|C02367	237.1461947	-1	[M+Na]+	DZHSPYMHDVROSM-UHFFFAOYSA-N	C12H22O3	CCCCCCCCCC(=O)CC(=O)O	Medium-chain keto acids and derivatives	159.0523808
3-Oxododecanoic acid|C02367	232.1907947	-1	[M+NH4]+	DZHSPYMHDVROSM-UHFFFAOYSA-N	C12H22O3	CCCCCCCCCC(=O)CC(=O)O	Medium-chain keto acids and derivatives	158.1001552
4-Chlorobenzoate|C02370	157.0051071	-1	[M+H]+	XRHGYUZYPHTUJZ-UHFFFAOYSA-N	C7H5ClO2	C1=CC(=CC=C1C(=O)O)Cl	Halobenzoic acids	130.5711694
4-Chlorobenzoate|C02370	138.9945071	-1	[M+H-H2O]+	XRHGYUZYPHTUJZ-UHFFFAOYSA-N	C7H5ClO2	C1=CC(=CC=C1C(=O)O)Cl	Halobenzoic acids	126.0083379
4-Chlorobenzoate|C02370	178.9871071	-1	[M+Na]+	XRHGYUZYPHTUJZ-UHFFFAOYSA-N	C7H5ClO2	C1=CC(=CC=C1C(=O)O)Cl	Halobenzoic acids	136.0544322
4-Chlorobenzoate|C02370	174.0317071	-1	[M+NH4]+	XRHGYUZYPHTUJZ-UHFFFAOYSA-N	C7H5ClO2	C1=CC(=CC=C1C(=O)O)Cl	Halobenzoic acids	134.8266557
4-Fluorobenzoate|C02371	141.0346577	-1	[M+H]+	BBYDXOIZLAWGSL-UHFFFAOYSA-N	C7H5FO2	C1=CC(=CC=C1C(=O)O)F	Halobenzoic acids	128.5486409
4-Fluorobenzoate|C02371	123.0240577	-1	[M+H-H2O]+	BBYDXOIZLAWGSL-UHFFFAOYSA-N	C7H5FO2	C1=CC(=CC=C1C(=O)O)F	Halobenzoic acids	123.8701478
4-Fluorobenzoate|C02371	163.0166577	-1	[M+Na]+	BBYDXOIZLAWGSL-UHFFFAOYSA-N	C7H5FO2	C1=CC(=CC=C1C(=O)O)F	Halobenzoic acids	134.1742878
4-Fluorobenzoate|C02371	158.0612577	-1	[M+NH4]+	BBYDXOIZLAWGSL-UHFFFAOYSA-N	C7H5FO2	C1=CC(=CC=C1C(=O)O)F	Halobenzoic acids	132.9143001
4-Hydroxyaniline|C02372	110.0600639	-1	[M+H]+	PLIKAWJENQZMHA-UHFFFAOYSA-N	C6H7NO	C1=CC(=CC=C1N)O	Aniline and substituted anilines	123.7798776
4-Hydroxyaniline|C02372	92.0494639	-1	[M+H-H2O]+	PLIKAWJENQZMHA-UHFFFAOYSA-N	C6H7NO	C1=CC(=CC=C1N)O	Aniline and substituted anilines	118.8354808
4-Hydroxyaniline|C02372	132.0420639	-1	[M+Na]+	PLIKAWJENQZMHA-UHFFFAOYSA-N	C6H7NO	C1=CC(=CC=C1N)O	Aniline and substituted anilines	129.7328946
4-Hydroxyaniline|C02372	127.0866639	-1	[M+NH4]+	PLIKAWJENQZMHA-UHFFFAOYSA-N	C6H7NO	C1=CC(=CC=C1N)O	Aniline and substituted anilines	128.3988435
4-Methylpentanal|C02373	101.0961151	-1	[M+H]+	JGEGJYXHCFUMJF-UHFFFAOYSA-N	C6H12O	CC(C)CCC=O	Alpha-hydrogen aldehydes	124.5016679
4-Methylpentanal|C02373	83.0855151	-1	[M+H-H2O]+	JGEGJYXHCFUMJF-UHFFFAOYSA-N	C6H12O	CC(C)CCC=O	Alpha-hydrogen aldehydes	120.1650714
4-Methylpentanal|C02373	123.0781151	-1	[M+Na]+	JGEGJYXHCFUMJF-UHFFFAOYSA-N	C6H12O	CC(C)CCC=O	Alpha-hydrogen aldehydes	129.7162535
4-Methylpentanal|C02373	118.1227151	-1	[M+NH4]+	JGEGJYXHCFUMJF-UHFFFAOYSA-N	C6H12O	CC(C)CCC=O	Alpha-hydrogen aldehydes	128.5483298
4-Chlorocatechol|C02375	145.0051071	-1	[M+H]+	WWOBYPKUYODHDG-UHFFFAOYSA-N	C6H5ClO2	C1=CC(=C(C=C1Cl)O)O	4-chlorocatechols	128.8601971
4-Chlorocatechol|C02375	126.9945071	-1	[M+H-H2O]+	WWOBYPKUYODHDG-UHFFFAOYSA-N	C6H5ClO2	C1=CC(=C(C=C1Cl)O)O	4-chlorocatechols	124.1758128
4-Chlorocatechol|C02375	166.9871071	-1	[M+Na]+	WWOBYPKUYODHDG-UHFFFAOYSA-N	C6H5ClO2	C1=CC(=C(C=C1Cl)O)O	4-chlorocatechols	134.4928297
4-Chlorocatechol|C02375	162.0317071	-1	[M+NH4]+	WWOBYPKUYODHDG-UHFFFAOYSA-N	C6H5ClO2	C1=CC(=C(C=C1Cl)O)O	4-chlorocatechols	133.2312868
5-Methylcytosine|C02376	126.0662119	-1	[M+H]+	LRSASMSXMSNRBT-UHFFFAOYSA-N	C5H7N3O	CC1=C(NC(=O)N=C1)N	Hydroxypyrimidines	127.0820962
5-Methylcytosine|C02376	108.0556119	-1	[M+H-H2O]+	LRSASMSXMSNRBT-UHFFFAOYSA-N	C5H7N3O	CC1=C(NC(=O)N=C1)N	Hydroxypyrimidines	122.329734
5-Methylcytosine|C02376	148.0482119	-1	[M+Na]+	LRSASMSXMSNRBT-UHFFFAOYSA-N	C5H7N3O	CC1=C(NC(=O)N=C1)N	Hydroxypyrimidines	132.7992096
5-Methylcytosine|C02376	143.0928119	-1	[M+NH4]+	LRSASMSXMSNRBT-UHFFFAOYSA-N	C5H7N3O	CC1=C(NC(=O)N=C1)N	Hydroxypyrimidines	131.5184796
6-Aminohexanoate|C02378	132.1019288	-1	[M+H]+	SLXKOJJOQWFEFD-UHFFFAOYSA-N	C6H13NO2	C(CCC(=O)O)CCN	Medium-chain fatty acids	130.1147587
6-Aminohexanoate|C02378	114.0913288	-1	[M+H-H2O]+	SLXKOJJOQWFEFD-UHFFFAOYSA-N	C6H13NO2	C(CCC(=O)O)CCN	Medium-chain fatty acids	126.0248234
6-Aminohexanoate|C02378	154.0839288	-1	[M+Na]+	SLXKOJJOQWFEFD-UHFFFAOYSA-N	C6H13NO2	C(CCC(=O)O)CCN	Medium-chain fatty acids	135.02549
6-Aminohexanoate|C02378	149.1285288	-1	[M+NH4]+	SLXKOJJOQWFEFD-UHFFFAOYSA-N	C6H13NO2	C(CCC(=O)O)CCN	Medium-chain fatty acids	133.9263262
6-Hydroxymellein|C02379	195.0652089	-1	[M+H]+	DHLPMLVSBRRUGA-RXMQYKEDSA-N	C10H10O4	C[C@@H]1CC2=CC(=CC(=C2C(=O)O1)O)O	Hydroxybenzoic acid derivatives	142.0681427
6-Hydroxymellein|C02379	177.0546089	-1	[M+H-H2O]+	DHLPMLVSBRRUGA-RXMQYKEDSA-N	C10H10O4	C[C@@H]1CC2=CC(=CC(=C2C(=O)O1)O)O	Hydroxybenzoic acid derivatives	137.7298013
6-Hydroxymellein|C02379	217.0472089	-1	[M+Na]+	DHLPMLVSBRRUGA-RXMQYKEDSA-N	C10H10O4	C[C@@H]1CC2=CC(=CC(=C2C(=O)O1)O)O	Hydroxybenzoic acid derivatives	147.2746099
6-Hydroxymellein|C02379	212.0918089	-1	[M+NH4]+	DHLPMLVSBRRUGA-RXMQYKEDSA-N	C10H10O4	C[C@@H]1CC2=CC(=CC(=C2C(=O)O1)O)O	Hydroxybenzoic acid derivatives	146.1094929
6-Methoxymellein|C02381	209.080859	-1	[M+H]+	AIFNAMVERSBWPS-ZCFIWIBFSA-N	C11H12O4	C[C@@H]1CC2=CC(=CC(=C2C(=O)O1)O)OC	2-benzopyrans	145.9018502
6-Methoxymellein|C02381	191.070259	-1	[M+H-H2O]+	AIFNAMVERSBWPS-ZCFIWIBFSA-N	C11H12O4	C[C@@H]1CC2=CC(=CC(=C2C(=O)O1)O)OC	2-benzopyrans	141.7050576
6-Methoxymellein|C02381	231.062859	-1	[M+Na]+	AIFNAMVERSBWPS-ZCFIWIBFSA-N	C11H12O4	C[C@@H]1CC2=CC(=CC(=C2C(=O)O1)O)OC	2-benzopyrans	150.934799
6-Methoxymellein|C02381	226.107459	-1	[M+NH4]+	AIFNAMVERSBWPS-ZCFIWIBFSA-N	C11H12O4	C[C@@H]1CC2=CC(=CC(=C2C(=O)O1)O)OC	2-benzopyrans	149.808867
p-Benzosemiquinone|C02389	110.0362544	-1	[M+H]+	XLHUBROMZOAQMV-UHFFFAOYSA-N	C6H5O2	C1=CC(=CC=C1O)[O]	1-hydroxy-2-unsubstituted benzenoids	122.3454664
p-Benzosemiquinone|C02389	92.0256544	-1	[M+H-H2O]+	XLHUBROMZOAQMV-UHFFFAOYSA-N	C6H5O2	C1=CC(=CC=C1O)[O]	1-hydroxy-2-unsubstituted benzenoids	117.3791057
p-Benzosemiquinone|C02389	132.0182544	-1	[M+Na]+	XLHUBROMZOAQMV-UHFFFAOYSA-N	C6H5O2	C1=CC(=CC=C1O)[O]	1-hydroxy-2-unsubstituted benzenoids	128.3254597
p-Benzosemiquinone|C02389	127.0628544	-1	[M+NH4]+	XLHUBROMZOAQMV-UHFFFAOYSA-N	C6H5O2	C1=CC(=CC=C1O)[O]	1-hydroxy-2-unsubstituted benzenoids	126.9853116
Methylazoxymethanol|C02390	91.05022748	-1	[M+H]+	BJNBRIBHKLJMAG-ARJAWSKDSA-N	C2H6N2O2	C/[N+](=N/CO)/[O-]	Azoxy compounds	123.8547024
Methylazoxymethanol|C02390	73.03962748	-1	[M+H-H2O]+	BJNBRIBHKLJMAG-ARJAWSKDSA-N	C2H6N2O2	C/[N+](=N/CO)/[O-]	Azoxy compounds	119.5536955
Methylazoxymethanol|C02390	113.0322275	-1	[M+Na]+	BJNBRIBHKLJMAG-ARJAWSKDSA-N	C2H6N2O2	C/[N+](=N/CO)/[O-]	Azoxy compounds	129.0273951
Methylazoxymethanol|C02390	108.0768275	-1	[M+NH4]+	BJNBRIBHKLJMAG-ARJAWSKDSA-N	C2H6N2O2	C/[N+](=N/CO)/[O-]	Azoxy compounds	127.8687675
Cinnamyl alcohol|C02394	135.080465	-1	[M+H]+	OOCCDEMITAIZTP-QPJJXVBHSA-N	C9H10O	C1=CC=C(C=C1)/C=C/CO	Cinnamyl alcohols	127.741997
Cinnamyl alcohol|C02394	117.069865	-1	[M+H-H2O]+	OOCCDEMITAIZTP-QPJJXVBHSA-N	C9H10O	C1=CC=C(C=C1)/C=C/CO	Cinnamyl alcohols	123.0272088
Cinnamyl alcohol|C02394	157.062465	-1	[M+Na]+	OOCCDEMITAIZTP-QPJJXVBHSA-N	C9H10O	C1=CC=C(C=C1)/C=C/CO	Cinnamyl alcohols	133.4124042
Cinnamyl alcohol|C02394	152.107065	-1	[M+NH4]+	OOCCDEMITAIZTP-QPJJXVBHSA-N	C9H10O	C1=CC=C(C=C1)/C=C/CO	Cinnamyl alcohols	132.1422829
Cyclohex-2-enone|C02395	97.06481494	-1	[M+H]+	FWFSEYBSWVRWGL-UHFFFAOYSA-N	C6H8O	C1CC=CC(=O)C1	Cyclohexenones	120.9483255
Cyclohex-2-enone|C02395	79.05421494	-1	[M+H-H2O]+	FWFSEYBSWVRWGL-UHFFFAOYSA-N	C6H8O	C1CC=CC(=O)C1	Cyclohexenones	115.9098812
Cyclohex-2-enone|C02395	119.0468149	-1	[M+Na]+	FWFSEYBSWVRWGL-UHFFFAOYSA-N	C6H8O	C1CC=CC(=O)C1	Cyclohexenones	127.0178151
Cyclohex-2-enone|C02395	114.0914149	-1	[M+NH4]+	FWFSEYBSWVRWGL-UHFFFAOYSA-N	C6H8O	C1CC=CC(=O)C1	Cyclohexenones	125.6573484
Demethylmacrocin|C02400	888.4951505	-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	290.999338
Demethylmacrocin|C02400	870.4845505	-1	[M+H-H2O]+	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	290.9489384
Demethylmacrocin|C02400	910.4771505	-1	[M+Na]+	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	291.0099237
Demethylmacrocin|C02400	905.5217505	-1	[M+NH4]+	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	291.0123941
Formyl phosphate|C02405	126.9791099	-1	[M+H]+	TVISEJUYYBUVNV-UHFFFAOYSA-N	CH3O5P	C(=O)OP(=O)(O)O	Acyl monophosphates	132.1611146
Formyl phosphate|C02405	108.9685099	-1	[M+H-H2O]+	TVISEJUYYBUVNV-UHFFFAOYSA-N	CH3O5P	C(=O)OP(=O)(O)O	Acyl monophosphates	128.0569577
Formyl phosphate|C02405	148.9611099	-1	[M+Na]+	TVISEJUYYBUVNV-UHFFFAOYSA-N	CH3O5P	C(=O)OP(=O)(O)O	Acyl monophosphates	137.0901745
Formyl phosphate|C02405	144.0057099	-1	[M+NH4]+	TVISEJUYYBUVNV-UHFFFAOYSA-N	CH3O5P	C(=O)OP(=O)(O)O	Acyl monophosphates	135.9867868
Glutaconyl-1-CoA|C02411	880.1385533	-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	258.2689012
Glutaconyl-1-CoA|C02411	862.1279533	-1	[M+H-H2O]+	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	258.7936255
Glutaconyl-1-CoA|C02411	902.1205533	-1	[M+Na]+	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	257.5668064
Glutaconyl-1-CoA|C02411	897.1651533	-1	[M+NH4]+	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	257.7309503
Hypotaurocyamine|C02419	152.0488476	-1	[M+H]+	KYRKWKDNGQIWHP-UHFFFAOYSA-N	C3H9N3O2S	C(CS(=O)O)N=C(N)N	Sulfinic acids	133.2898131
Hypotaurocyamine|C02419	134.0382476	-1	[M+H-H2O]+	KYRKWKDNGQIWHP-UHFFFAOYSA-N	C3H9N3O2S	C(CS(=O)O)N=C(N)N	Sulfinic acids	129.3738967
Hypotaurocyamine|C02419	174.0308476	-1	[M+Na]+	KYRKWKDNGQIWHP-UHFFFAOYSA-N	C3H9N3O2S	C(CS(=O)O)N=C(N)N	Sulfinic acids	137.9868279
Hypotaurocyamine|C02419	169.0754476	-1	[M+NH4]+	KYRKWKDNGQIWHP-UHFFFAOYSA-N	C3H9N3O2S	C(CS(=O)O)N=C(N)N	Sulfinic acids	136.9359649
Isobutyronitrile|C02420	70.06514928	-1	[M+H]+	LRDFRRGEGBBSRN-UHFFFAOYSA-N	C4H7N	CC(C)C#N	Nitriles	119.0376952
Isobutyronitrile|C02420	52.05454928	-1	[M+H-H2O]+	LRDFRRGEGBBSRN-UHFFFAOYSA-N	C4H7N	CC(C)C#N	Nitriles	114.527631
Isobutyronitrile|C02420	92.04714928	-1	[M+Na]+	LRDFRRGEGBBSRN-UHFFFAOYSA-N	C4H7N	CC(C)C#N	Nitriles	124.4677412
Isobutyronitrile|C02420	87.09174928	-1	[M+NH4]+	LRDFRRGEGBBSRN-UHFFFAOYSA-N	C4H7N	CC(C)C#N	Nitriles	123.2508928
Isonicotineamide|C02421	123.0553129	-1	[M+H]+	VFQXVTODMYMSMJ-UHFFFAOYSA-N	C6H6N2O	C1=CN=CC=C1C(=O)N	Pyridinecarboxamides	125.4467772
Isonicotineamide|C02421	105.0447129	-1	[M+H-H2O]+	VFQXVTODMYMSMJ-UHFFFAOYSA-N	C6H6N2O	C1=CN=CC=C1C(=O)N	Pyridinecarboxamides	120.5910191
Isonicotineamide|C02421	145.0373129	-1	[M+Na]+	VFQXVTODMYMSMJ-UHFFFAOYSA-N	C6H6N2O	C1=CN=CC=C1C(=O)N	Pyridinecarboxamides	131.2904029
Isonicotineamide|C02421	140.0819129	-1	[M+NH4]+	VFQXVTODMYMSMJ-UHFFFAOYSA-N	C6H6N2O	C1=CN=CC=C1C(=O)N	Pyridinecarboxamides	129.981125
L-Homocitrulline|C02427	190.1186415	-1	[M+H]+	XIGSAGMEBXLVJJ-YFKPBYRVSA-N	C7H15N3O3	C(CCNC(=O)N)C[C@@H](C(=O)O)N	Alpha amino acids	141.5285211
L-Homocitrulline|C02427	172.1080415	-1	[M+H-H2O]+	XIGSAGMEBXLVJJ-YFKPBYRVSA-N	C7H15N3O3	C(CCNC(=O)N)C[C@@H](C(=O)O)N	Alpha amino acids	137.8505217
L-Homocitrulline|C02427	212.1006415	-1	[M+Na]+	XIGSAGMEBXLVJJ-YFKPBYRVSA-N	C7H15N3O3	C(CCNC(=O)N)C[C@@H](C(=O)O)N	Alpha amino acids	145.9324577
L-Homocitrulline|C02427	207.1452415	-1	[M+NH4]+	XIGSAGMEBXLVJJ-YFKPBYRVSA-N	C7H15N3O3	C(CCNC(=O)N)C[C@@H](C(=O)O)N	Alpha amino acids	144.9479145
L-Rhamnofuranose|C02431	165.0757736	-1	[M+H]+	AFNUZVCFKQUDBJ-ZZWDRFIYSA-N	C6H12O5	C[C@@H]([C@H]1[C@H]([C@H](C(O1)O)O)O)O	Pentoses	137.999622
L-Rhamnofuranose|C02431	147.0651736	-1	[M+H-H2O]+	AFNUZVCFKQUDBJ-ZZWDRFIYSA-N	C6H12O5	C[C@@H]([C@H]1[C@H]([C@H](C(O1)O)O)O)O	Pentoses	133.6650658
L-Rhamnofuranose|C02431	187.0577736	-1	[M+Na]+	AFNUZVCFKQUDBJ-ZZWDRFIYSA-N	C6H12O5	C[C@@H]([C@H]1[C@H]([C@H](C(O1)O)O)O)O	Pentoses	143.2034261
L-Rhamnofuranose|C02431	182.1023736	-1	[M+NH4]+	AFNUZVCFKQUDBJ-ZZWDRFIYSA-N	C6H12O5	C[C@@H]([C@H]1[C@H]([C@H](C(O1)O)O)O)O	Pentoses	142.0387241
N-Ethylmaleimide|C02441	126.0549785	-1	[M+H]+	HDFGOPSGAURCEO-UHFFFAOYSA-N	C6H7NO2	CCN1C(=O)C=CC1=O	Maleimides	125.4552576
N-Ethylmaleimide|C02441	108.0443785	-1	[M+H-H2O]+	HDFGOPSGAURCEO-UHFFFAOYSA-N	C6H7NO2	CCN1C(=O)C=CC1=O	Maleimides	120.7178993
N-Ethylmaleimide|C02441	148.0369785	-1	[M+Na]+	HDFGOPSGAURCEO-UHFFFAOYSA-N	C6H7NO2	CCN1C(=O)C=CC1=O	Maleimides	131.1542841
N-Ethylmaleimide|C02441	143.0815785	-1	[M+NH4]+	HDFGOPSGAURCEO-UHFFFAOYSA-N	C6H7NO2	CCN1C(=O)C=CC1=O	Maleimides	129.8776094
N-Methyltyramine|C02442	152.1070141	-1	[M+H]+	AXVZFRBSCNEKPQ-UHFFFAOYSA-N	C9H13NO	CNCCC1=CC=C(C=C1)O	Phenethylamines	132.865817
N-Methyltyramine|C02442	134.0964141	-1	[M+H-H2O]+	AXVZFRBSCNEKPQ-UHFFFAOYSA-N	C9H13NO	CNCCC1=CC=C(C=C1)O	Phenethylamines	128.3771245
N-Methyltyramine|C02442	174.0890141	-1	[M+Na]+	AXVZFRBSCNEKPQ-UHFFFAOYSA-N	C9H13NO	CNCCC1=CC=C(C=C1)O	Phenethylamines	138.2588676
N-Methyltyramine|C02442	169.1336141	-1	[M+NH4]+	AXVZFRBSCNEKPQ-UHFFFAOYSA-N	C9H13NO	CNCCC1=CC=C(C=C1)O	Phenethylamines	137.0513999
Nonane-4,6-dione|C02445	157.1223299	-1	[M+H]+	ZDYWPVCQPUPOJV-UHFFFAOYSA-N	C9H16O2	CCCC(=O)CC(=O)CCC	Beta-diketones	139.3506839
Nonane-4,6-dione|C02445	139.1117299	-1	[M+H-H2O]+	ZDYWPVCQPUPOJV-UHFFFAOYSA-N	C9H16O2	CCCC(=O)CC(=O)CCC	Beta-diketones	135.3221107
Nonane-4,6-dione|C02445	179.1043299	-1	[M+Na]+	ZDYWPVCQPUPOJV-UHFFFAOYSA-N	C9H16O2	CCCC(=O)CC(=O)CCC	Beta-diketones	144.1848636
Nonane-4,6-dione|C02445	174.1489299	-1	[M+NH4]+	ZDYWPVCQPUPOJV-UHFFFAOYSA-N	C9H16O2	CCCC(=O)CC(=O)CCC	Beta-diketones	143.1031126
Pent-2-enoyl-CoA|C02451	850.1643741	-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	259.0758178
Pent-2-enoyl-CoA|C02451	832.1537741	-1	[M+H-H2O]+	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	259.4683195
Pent-2-enoyl-CoA|C02451	872.1463741	-1	[M+Na]+	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	258.5331633
Pent-2-enoyl-CoA|C02451	867.1909741	-1	[M+NH4]+	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	258.6615538
Perillyl alcohol|C02452	153.1274153	-1	[M+H]+	NDTYTMIUWGWIMO-SNVBAGLBSA-N	C10H16O	CC(=C)[C@H]1CCC(=CC1)CO	Menthane monoterpenoids	133.7644593
Perillyl alcohol|C02452	135.1168153	-1	[M+H-H2O]+	NDTYTMIUWGWIMO-SNVBAGLBSA-N	C10H16O	CC(=C)[C@H]1CCC(=CC1)CO	Menthane monoterpenoids	129.3139982
Perillyl alcohol|C02452	175.1094153	-1	[M+Na]+	NDTYTMIUWGWIMO-SNVBAGLBSA-N	C10H16O	CC(=C)[C@H]1CCC(=CC1)CO	Menthane monoterpenoids	139.1110825
Perillyl alcohol|C02452	170.1540153	-1	[M+NH4]+	NDTYTMIUWGWIMO-SNVBAGLBSA-N	C10H16O	CC(=C)[C@H]1CCC(=CC1)CO	Menthane monoterpenoids	137.9140573
Phenolic steroid|C02453	257.1900156	-1	[M+H]+	HJKVPZJVBHWFCQ-UHFFFAOYSA-N	C18H24O	CC12CCCC1C3CCC4=C(C3CC2)C=CC(=C4)O	Estrogens and derivatives	164.7668642
Phenolic steroid|C02453	239.1794156	-1	[M+H-H2O]+	HJKVPZJVBHWFCQ-UHFFFAOYSA-N	C18H24O	CC12CCCC1C3CCC4=C(C3CC2)C=CC(=C4)O	Estrogens and derivatives	161.2130846
Phenolic steroid|C02453	279.1720156	-1	[M+Na]+	HJKVPZJVBHWFCQ-UHFFFAOYSA-N	C18H24O	CC12CCCC1C3CCC4=C(C3CC2)C=CC(=C4)O	Estrogens and derivatives	169.0146938
Phenolic steroid|C02453	274.2166156	-1	[M+NH4]+	HJKVPZJVBHWFCQ-UHFFFAOYSA-N	C18H24O	CC12CCCC1C3CCC4=C(C3CC2)C=CC(=C4)O	Estrogens and derivatives	168.065765
Phenylenediamine|C02454	109.0760483	-1	[M+H]+	WZCQRUWWHSTZEM-UHFFFAOYSA-N	C6H8N2	C1=CC(=CC(=C1)N)N	Aniline and substituted anilines	123.8624211
Phenylenediamine|C02454	91.0654483	-1	[M+H-H2O]+	WZCQRUWWHSTZEM-UHFFFAOYSA-N	C6H8N2	C1=CC(=CC(=C1)N)N	Aniline and substituted anilines	118.918034
Phenylenediamine|C02454	131.0580483	-1	[M+Na]+	WZCQRUWWHSTZEM-UHFFFAOYSA-N	C6H8N2	C1=CC(=CC(=C1)N)N	Aniline and substituted anilines	129.8155082
Phenylenediamine|C02454	126.1026483	-1	[M+NH4]+	WZCQRUWWHSTZEM-UHFFFAOYSA-N	C6H8N2	C1=CC(=CC(=C1)N)N	Aniline and substituted anilines	128.4814335
1-Phenylethylamine|C02455	122.0964494	-1	[M+H]+	RQEUFEKYXDPUSK-UHFFFAOYSA-N	C8H11N	CC(C1=CC=CC=C1)N	Aralkylamines	125.2823892
1-Phenylethylamine|C02455	104.0858494	-1	[M+H-H2O]+	RQEUFEKYXDPUSK-UHFFFAOYSA-N	C8H11N	CC(C1=CC=CC=C1)N	Aralkylamines	120.4200791
1-Phenylethylamine|C02455	144.0784494	-1	[M+Na]+	RQEUFEKYXDPUSK-UHFFFAOYSA-N	C8H11N	CC(C1=CC=CC=C1)N	Aralkylamines	131.1340645
1-Phenylethylamine|C02455	139.1230494	-1	[M+NH4]+	RQEUFEKYXDPUSK-UHFFFAOYSA-N	C8H11N	CC(C1=CC=CC=C1)N	Aralkylamines	129.8229669
Propane-1,3-diol|C02457	77.05972956	-1	[M+H]+	YPFDHNVEDLHUCE-UHFFFAOYSA-N	C3H8O2	C(CO)CO	Primary alcohols	122.4992984
Propane-1,3-diol|C02457	59.04912956	-1	[M+H-H2O]+	YPFDHNVEDLHUCE-UHFFFAOYSA-N	C3H8O2	C(CO)CO	Primary alcohols	118.0464249
Propane-1,3-diol|C02457	99.04172956	-1	[M+Na]+	YPFDHNVEDLHUCE-UHFFFAOYSA-N	C3H8O2	C(CO)CO	Primary alcohols	127.8587952
Propane-1,3-diol|C02457	94.08632956	-1	[M+NH4]+	YPFDHNVEDLHUCE-UHFFFAOYSA-N	C3H8O2	C(CO)CO	Primary alcohols	126.657921
Sabinene hydrate|C02462	155.1430653	-1	[M+H]+	KXSDPILWMGFJMM-OPRDCNLKSA-N	C10H18O	CC(C)[C@]12CC[C@@]([C@H]1C2)(C)O	Bicyclic monoterpenoids	133.4168187
Sabinene hydrate|C02462	137.1324653	-1	[M+H-H2O]+	KXSDPILWMGFJMM-OPRDCNLKSA-N	C10H18O	CC(C)[C@]12CC[C@@]([C@H]1C2)(C)O	Bicyclic monoterpenoids	129.142791
Sabinene hydrate|C02462	177.1250653	-1	[M+Na]+	KXSDPILWMGFJMM-OPRDCNLKSA-N	C10H18O	CC(C)[C@]12CC[C@@]([C@H]1C2)(C)O	Bicyclic monoterpenoids	138.5482996
Sabinene hydrate|C02462	172.1696653	-1	[M+NH4]+	KXSDPILWMGFJMM-OPRDCNLKSA-N	C10H18O	CC(C)[C@]12CC[C@@]([C@H]1C2)(C)O	Bicyclic monoterpenoids	137.3997515
Precorrin 2|C02463	865.3138318	-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	276.2616067
Precorrin 2|C02463	847.3032318	-1	[M+H-H2O]+	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	276.2700167
Precorrin 2|C02463	887.2958318	-1	[M+Na]+	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	276.1912998
Precorrin 2|C02463	882.3404318	-1	[M+NH4]+	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	276.212876
Triiodothyronine|C02465	651.797352	-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	204.1198778
Triiodothyronine|C02465	633.786752	-1	[M+H-H2O]+	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	202.7219298
Triiodothyronine|C02465	673.779352	-1	[M+Na]+	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	205.7314494
Triiodothyronine|C02465	668.823952	-1	[M+NH4]+	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	205.3772271
Trimetaphosphoric acid|C02466	240.9062916	-1	[M+H]+	AZSFNUJOCKMOGB-UHFFFAOYSA-N	H3O9P3	OP1(=O)OP(=O)(OP(=O)(O1)O)O	Non-metal phosphates	150.6778758
Trimetaphosphoric acid|C02466	222.8956916	-1	[M+H-H2O]+	AZSFNUJOCKMOGB-UHFFFAOYSA-N	H3O9P3	OP1(=O)OP(=O)(OP(=O)(O1)O)O	Non-metal phosphates	146.8001818
Trimetaphosphoric acid|C02466	262.8882916	-1	[M+Na]+	AZSFNUJOCKMOGB-UHFFFAOYSA-N	H3O9P3	OP1(=O)OP(=O)(OP(=O)(O1)O)O	Non-metal phosphates	155.3196371
Trimetaphosphoric acid|C02466	257.9328916	-1	[M+NH4]+	AZSFNUJOCKMOGB-UHFFFAOYSA-N	H3O9P3	OP1(=O)OP(=O)(OP(=O)(O1)O)O	Non-metal phosphates	154.2820483
Uroporphyrin III|C02469	831.2355814	-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	276.0240666
Uroporphyrin III|C02469	813.2249814	-1	[M+H-H2O]+	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	275.9389678
Uroporphyrin III|C02469	853.2175814	-1	[M+Na]+	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	276.0598675
Uroporphyrin III|C02469	848.2621814	-1	[M+NH4]+	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	276.0582943
Xanthurenic acid|C02470	206.0448078	-1	[M+H]+	FBZONXHGGPHHIY-UHFFFAOYSA-N	C10H7NO4	C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)O	Quinoline carboxylic acids	142.9622159
Xanthurenic acid|C02470	188.0342078	-1	[M+H-H2O]+	FBZONXHGGPHHIY-UHFFFAOYSA-N	C10H7NO4	C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)O	Quinoline carboxylic acids	138.6383533
Xanthurenic acid|C02470	228.0268078	-1	[M+Na]+	FBZONXHGGPHHIY-UHFFFAOYSA-N	C10H7NO4	C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)O	Quinoline carboxylic acids	148.1504112
Xanthurenic acid|C02470	223.0714078	-1	[M+NH4]+	FBZONXHGGPHHIY-UHFFFAOYSA-N	C10H7NO4	C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)O	Quinoline carboxylic acids	146.9894698
alpha-Tocopherol|C02477	431.3883812	-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	215.7195801
alpha-Tocopherol|C02477	413.3777812	-1	[M+H-H2O]+	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	213.6898833
alpha-Tocopherol|C02477	453.3703812	-1	[M+Na]+	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	218.1237241
alpha-Tocopherol|C02477	448.4149812	-1	[M+NH4]+	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	217.5887955
cis,cis-Muconate|C02480	143.0339087	-1	[M+H]+	TXXHDPDFNKHHGW-CCAGOZQPSA-N	C6H6O4	C(=C\C(=O)O)\C=C/C(=O)O	Medium-chain fatty acids	130.9454184
cis,cis-Muconate|C02480	125.0233087	-1	[M+H-H2O]+	TXXHDPDFNKHHGW-CCAGOZQPSA-N	C6H6O4	C(=C\C(=O)O)\C=C/C(=O)O	Medium-chain fatty acids	126.7846214
cis,cis-Muconate|C02480	165.0159087	-1	[M+Na]+	TXXHDPDFNKHHGW-CCAGOZQPSA-N	C6H6O4	C(=C\C(=O)O)\C=C/C(=O)O	Medium-chain fatty acids	135.9418626
cis,cis-Muconate|C02480	160.0605087	-1	[M+NH4]+	TXXHDPDFNKHHGW-CCAGOZQPSA-N	C6H6O4	C(=C\C(=O)O)\C=C/C(=O)O	Medium-chain fatty acids	134.8234515
gamma-Tocopherol|C02483	417.3727312	-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	212.9392839
gamma-Tocopherol|C02483	399.3621312	-1	[M+H-H2O]+	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	210.8022363
gamma-Tocopherol|C02483	439.3547312	-1	[M+Na]+	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	215.4731342
gamma-Tocopherol|C02483	434.3993312	-1	[M+NH4]+	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	214.9090949
(+)-trans-Pulegol|C02484	155.1430653	-1	[M+H]+	JGVWYJDASSSGEK-SCZZXKLOSA-N	C10H18O	C[C@@H]1CCC(=C(C)C)[C@H](C1)O	Menthane monoterpenoids	134.5859208
(+)-trans-Pulegol|C02484	137.1324653	-1	[M+H-H2O]+	JGVWYJDASSSGEK-SCZZXKLOSA-N	C10H18O	C[C@@H]1CCC(=C(C)C)[C@H](C1)O	Menthane monoterpenoids	130.1855292
(+)-trans-Pulegol|C02484	177.1250653	-1	[M+Na]+	JGVWYJDASSSGEK-SCZZXKLOSA-N	C10H18O	C[C@@H]1CCC(=C(C)C)[C@H](C1)O	Menthane monoterpenoids	139.8713874
(+)-trans-Pulegol|C02484	172.1696653	-1	[M+NH4]+	JGVWYJDASSSGEK-SCZZXKLOSA-N	C10H18O	C[C@@H]1CCC(=C(C)C)[C@H](C1)O	Menthane monoterpenoids	138.6881521
(3R)-beta-Leucine|C02486	132.1019288	-1	[M+H]+	GLUJNGJDHCTUJY-RXMQYKEDSA-N	C6H13NO2	CC(C)[C@@H](CC(=O)O)N	Beta amino acids and derivatives	132.0097163
(3R)-beta-Leucine|C02486	114.0913288	-1	[M+H-H2O]+	GLUJNGJDHCTUJY-RXMQYKEDSA-N	C6H13NO2	CC(C)[C@@H](CC(=O)O)N	Beta amino acids and derivatives	127.9337994
(3R)-beta-Leucine|C02486	154.0839288	-1	[M+Na]+	GLUJNGJDHCTUJY-RXMQYKEDSA-N	C6H13NO2	CC(C)[C@@H](CC(=O)O)N	Beta amino acids and derivatives	136.9029269
(3R)-beta-Leucine|C02486	149.1285288	-1	[M+NH4]+	GLUJNGJDHCTUJY-RXMQYKEDSA-N	C6H13NO2	CC(C)[C@@H](CC(=O)O)N	Beta amino acids and derivatives	135.807752
(Ac)2-L-Lys-D-Ala|C02487	302.171071	-1	[M+H]+	GREPICCJTJBJKO-KCJUWKMLSA-N	C13H23N3O5	C[C@H](C(=O)O)NC(=O)[C@H](CCCCNC(=O)C)NC(=O)C	Dipeptides	171.0742716
(Ac)2-L-Lys-D-Ala|C02487	284.160471	-1	[M+H-H2O]+	GREPICCJTJBJKO-KCJUWKMLSA-N	C13H23N3O5	C[C@H](C(=O)O)NC(=O)[C@H](CCCCNC(=O)C)NC(=O)C	Dipeptides	168.2371641
(Ac)2-L-Lys-D-Ala|C02487	324.153071	-1	[M+Na]+	GREPICCJTJBJKO-KCJUWKMLSA-N	C13H23N3O5	C[C@H](C(=O)O)NC(=O)[C@H](CCCCNC(=O)C)NC(=O)C	Dipeptides	174.4480573
(Ac)2-L-Lys-D-Ala|C02487	319.197671	-1	[M+NH4]+	GREPICCJTJBJKO-KCJUWKMLSA-N	C13H23N3O5	C[C@H](C(=O)O)NC(=O)[C@H](CCCCNC(=O)C)NC(=O)C	Dipeptides	173.696084
(R)-2-Ethylmalate|C02488	163.0601235	-1	[M+H]+	YVYGHRNLPUMVBU-UHFFFAOYSA-N	C6H10O5	CCC(CC(=O)O)(C(=O)O)O	Hydroxy fatty acids	136.9703925
(R)-2-Ethylmalate|C02488	145.0495235	-1	[M+H-H2O]+	YVYGHRNLPUMVBU-UHFFFAOYSA-N	C6H10O5	CCC(CC(=O)O)(C(=O)O)O	Hydroxy fatty acids	133.0077424
(R)-2-Ethylmalate|C02488	185.0421235	-1	[M+Na]+	YVYGHRNLPUMVBU-UHFFFAOYSA-N	C6H10O5	CCC(CC(=O)O)(C(=O)O)O	Hydroxy fatty acids	141.7231332
(R)-2-Ethylmalate|C02488	180.0867235	-1	[M+NH4]+	YVYGHRNLPUMVBU-UHFFFAOYSA-N	C6H10O5	CCC(CC(=O)O)(C(=O)O)O	Hydroxy fatty acids	140.6598337
1-Methyladenosine|C02494	282.1197041	-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	164.7093394
1-Methyladenosine|C02494	264.1091041	-1	[M+H-H2O]+	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	161.2357369
1-Methyladenosine|C02494	304.1017041	-1	[M+Na]+	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	168.8561727
1-Methyladenosine|C02494	299.1463041	-1	[M+NH4]+	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	167.9303099
2'-Hydroxydaidzein|C02495	271.0601235	-1	[M+H]+	ZCTNPCRBEWXCGP-UHFFFAOYSA-N	C15H10O5	C1=CC(=C(C=C1O)O)C2=COC3=C(C2=O)C=CC(=C3)O	Isoflavones	160.9908867
2'-Hydroxydaidzein|C02495	253.0495235	-1	[M+H-H2O]+	ZCTNPCRBEWXCGP-UHFFFAOYSA-N	C15H10O5	C1=CC(=C(C=C1O)O)C2=COC3=C(C2=O)C=CC(=C3)O	Isoflavones	157.0988824
2'-Hydroxydaidzein|C02495	293.0421235	-1	[M+Na]+	ZCTNPCRBEWXCGP-UHFFFAOYSA-N	C15H10O5	C1=CC(=C(C=C1O)O)C2=COC3=C(C2=O)C=CC(=C3)O	Isoflavones	165.6488291
2'-Hydroxydaidzein|C02495	288.0867235	-1	[M+NH4]+	ZCTNPCRBEWXCGP-UHFFFAOYSA-N	C15H10O5	C1=CC(=C(C=C1O)O)C2=COC3=C(C2=O)C=CC(=C3)O	Isoflavones	164.607713
2,4-Dinitrophenol|C02496	185.0193213	-1	[M+H]+	UFBJCMHMOXMLKC-UHFFFAOYSA-N	C6H4N2O5	C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O	Dinitrophenols	136.5950361
2,4-Dinitrophenol|C02496	167.0087213	-1	[M+H-H2O]+	UFBJCMHMOXMLKC-UHFFFAOYSA-N	C6H4N2O5	C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O	Dinitrophenols	132.3497053
2,4-Dinitrophenol|C02496	207.0013213	-1	[M+Na]+	UFBJCMHMOXMLKC-UHFFFAOYSA-N	C6H4N2O5	C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O	Dinitrophenols	141.6890171
2,4-Dinitrophenol|C02496	202.0459213	-1	[M+NH4]+	UFBJCMHMOXMLKC-UHFFFAOYSA-N	C6H4N2O5	C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O	Dinitrophenols	140.549158
2-Butyne-1,4-diol|C02497	87.04407948	-1	[M+H]+	DLDJFQGPPSQZKI-UHFFFAOYSA-N	C4H6O2	C(C#CCO)O	Primary alcohols	122.3535833
2-Butyne-1,4-diol|C02497	69.03347948	-1	[M+H-H2O]+	DLDJFQGPPSQZKI-UHFFFAOYSA-N	C4H6O2	C(C#CCO)O	Primary alcohols	117.9027618
2-Butyne-1,4-diol|C02497	109.0260795	-1	[M+Na]+	DLDJFQGPPSQZKI-UHFFFAOYSA-N	C4H6O2	C(C#CCO)O	Primary alcohols	127.7091992
2-Butyne-1,4-diol|C02497	104.0706795	-1	[M+NH4]+	DLDJFQGPPSQZKI-UHFFFAOYSA-N	C4H6O2	C(C#CCO)O	Primary alcohols	126.5093312
2-Ethylhexan-1-ol|C02498	131.1430653	-1	[M+H]+	YIWUKEYIRIRTPP-UHFFFAOYSA-N	C8H18O	CCCCC(CC)CO	Fatty alcohols	133.3299797
2-Ethylhexan-1-ol|C02498	113.1324653	-1	[M+H-H2O]+	YIWUKEYIRIRTPP-UHFFFAOYSA-N	C8H18O	CCCCC(CC)CO	Fatty alcohols	129.1584942
2-Ethylhexan-1-ol|C02498	153.1250653	-1	[M+Na]+	YIWUKEYIRIRTPP-UHFFFAOYSA-N	C8H18O	CCCCC(CC)CO	Fatty alcohols	138.3405694
2-Ethylhexan-1-ol|C02498	148.1696653	-1	[M+NH4]+	YIWUKEYIRIRTPP-UHFFFAOYSA-N	C8H18O	CCCCC(CC)CO	Fatty alcohols	137.2188645
2-Hydroxybiphenyl|C02499	171.080465	-1	[M+H]+	LLEMOWNGBBNAJR-UHFFFAOYSA-N	C12H10O	C1=CC=C(C=C1)C2=CC=CC=C2O	Biphenyls and derivatives	135.2847485
2-Hydroxybiphenyl|C02499	153.069865	-1	[M+H-H2O]+	LLEMOWNGBBNAJR-UHFFFAOYSA-N	C12H10O	C1=CC=C(C=C1)C2=CC=CC=C2O	Biphenyls and derivatives	130.5924174
2-Hydroxybiphenyl|C02499	193.062465	-1	[M+Na]+	LLEMOWNGBBNAJR-UHFFFAOYSA-N	C12H10O	C1=CC=C(C=C1)C2=CC=CC=C2O	Biphenyls and derivatives	140.9254022
2-Hydroxybiphenyl|C02499	188.107065	-1	[M+NH4]+	LLEMOWNGBBNAJR-UHFFFAOYSA-N	C12H10O	C1=CC=C(C=C1)C2=CC=CC=C2O	Biphenyls and derivatives	139.66221
2-Hydroxymuconate|C02501	159.0288233	-1	[M+H]+	JBEBGTMCZIGUTK-HSFFGMMNSA-N	C6H6O5	C(=C\C(=O)O)\C=C(/C(=O)O)\O	Medium-chain fatty acids	134.9439368
2-Hydroxymuconate|C02501	141.0182233	-1	[M+H-H2O]+	JBEBGTMCZIGUTK-HSFFGMMNSA-N	C6H6O5	C(=C\C(=O)O)\C=C(/C(=O)O)\O	Medium-chain fatty acids	130.893796
2-Hydroxymuconate|C02501	181.0108233	-1	[M+Na]+	JBEBGTMCZIGUTK-HSFFGMMNSA-N	C6H6O5	C(=C\C(=O)O)\C=C(/C(=O)O)\O	Medium-chain fatty acids	139.8038939
2-Hydroxymuconate|C02501	176.0554233	-1	[M+NH4]+	JBEBGTMCZIGUTK-HSFFGMMNSA-N	C6H6O5	C(=C\C(=O)O)\C=C(/C(=O)O)\O	Medium-chain fatty acids	138.7163851
2-Hydroxypyridine|C02502	96.04441382	-1	[M+H]+	UBQKCCHYAOITMY-UHFFFAOYSA-N	C5H5NO	C1=CC(=O)NC=C1	Pyridinones	117.9273575
2-Hydroxypyridine|C02502	78.03381382	-1	[M+H-H2O]+	UBQKCCHYAOITMY-UHFFFAOYSA-N	C5H5NO	C1=CC(=O)NC=C1	Pyridinones	112.693988
2-Hydroxypyridine|C02502	118.0264138	-1	[M+Na]+	UBQKCCHYAOITMY-UHFFFAOYSA-N	C5H5NO	C1=CC(=O)NC=C1	Pyridinones	124.2353803
2-Hydroxypyridine|C02502	113.0710138	-1	[M+NH4]+	UBQKCCHYAOITMY-UHFFFAOYSA-N	C5H5NO	C1=CC(=O)NC=C1	Pyridinones	122.8210848
alpha-Isopropylmalate|C02504	177.0757736	-1	[M+H]+	BITYXLXUCSKTJS-ZETCQYMHSA-N	C7H12O5	CC(C)[C@@](CC(=O)O)(C(=O)O)O	Hydroxy fatty acids	139.3947718
alpha-Isopropylmalate|C02504	159.0651736	-1	[M+H-H2O]+	BITYXLXUCSKTJS-ZETCQYMHSA-N	C7H12O5	CC(C)[C@@](CC(=O)O)(C(=O)O)O	Hydroxy fatty acids	135.5897272
alpha-Isopropylmalate|C02504	199.0577736	-1	[M+Na]+	BITYXLXUCSKTJS-ZETCQYMHSA-N	C7H12O5	CC(C)[C@@](CC(=O)O)(C(=O)O)O	Hydroxy fatty acids	143.9542801
alpha-Isopropylmalate|C02504	194.1023736	-1	[M+NH4]+	BITYXLXUCSKTJS-ZETCQYMHSA-N	C7H12O5	CC(C)[C@@](CC(=O)O)(C(=O)O)O	Hydroxy fatty acids	142.9346207
2-Phenylacetamide|C02505	136.075714	-1	[M+H]+	LSBDFXRDZJMBSC-UHFFFAOYSA-N	C8H9NO	C1=CC=C(C=C1)CC(=O)N	Phenylacetamides	128.3123091
2-Phenylacetamide|C02505	118.065114	-1	[M+H-H2O]+	LSBDFXRDZJMBSC-UHFFFAOYSA-N	C8H9NO	C1=CC=C(C=C1)CC(=O)N	Phenylacetamides	123.6411044
2-Phenylacetamide|C02505	158.057714	-1	[M+Na]+	LSBDFXRDZJMBSC-UHFFFAOYSA-N	C8H9NO	C1=CC=C(C=C1)CC(=O)N	Phenylacetamides	133.9294009
2-Phenylacetamide|C02505	153.102314	-1	[M+NH4]+	LSBDFXRDZJMBSC-UHFFFAOYSA-N	C8H9NO	C1=CC=C(C=C1)CC(=O)N	Phenylacetamides	132.6713093
3',5'-Cyclic dGMP|C02507	330.0598198	-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	172.0550074
3',5'-Cyclic dGMP|C02507	312.0492198	-1	[M+H-H2O]+	YAUQFBMBBHFWIR-KVQBGUIXSA-N	C10H12N5O6P	C1[C@H]2[C@@H](COP(=O)(O2)O)O[C@H]1N3C=NC4=C3NC(=NC4=O)N	NA	168.8097798
3',5'-Cyclic dGMP|C02507	352.0418198	-1	[M+Na]+	YAUQFBMBBHFWIR-KVQBGUIXSA-N	C10H12N5O6P	C1[C@H]2[C@@H](COP(=O)(O2)O)O[C@H]1N3C=NC4=C3NC(=NC4=O)N	NA	175.9216317
3',5'-Cyclic dGMP|C02507	347.0864198	-1	[M+NH4]+	YAUQFBMBBHFWIR-KVQBGUIXSA-N	C10H12N5O6P	C1[C@H]2[C@@H](COP(=O)(O2)O)O[C@H]1N3C=NC4=C3NC(=NC4=O)N	NA	175.05907
3-(ADP)-glycerate|C02509	516.0527591	-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	202.6664204
3-(ADP)-glycerate|C02509	498.0421591	-1	[M+H-H2O]+	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	201.0194438
3-(ADP)-glycerate|C02509	538.0347591	-1	[M+Na]+	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	204.5844728
3-(ADP)-glycerate|C02509	533.0793591	-1	[M+NH4]+	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	204.1609314
3-Cyano-L-alanine|C02512	115.0502275	-1	[M+H]+	BXRLWGXPSRYJDZ-VKHMYHEASA-N	C4H6N2O2	C(C#N)[C@@H](C(=O)O)N	Alpha amino acids	128.3421228
3-Cyano-L-alanine|C02512	97.0396275	-1	[M+H-H2O]+	BXRLWGXPSRYJDZ-VKHMYHEASA-N	C4H6N2O2	C(C#N)[C@@H](C(=O)O)N	Alpha amino acids	124.1267397
3-Cyano-L-alanine|C02512	137.0322275	-1	[M+Na]+	BXRLWGXPSRYJDZ-VKHMYHEASA-N	C4H6N2O2	C(C#N)[C@@H](C(=O)O)N	Alpha amino acids	133.4070738
3-Cyano-L-alanine|C02512	132.0768275	-1	[M+NH4]+	BXRLWGXPSRYJDZ-VKHMYHEASA-N	C4H6N2O2	C(C#N)[C@@H](C(=O)O)N	Alpha amino acids	132.2730417
3-Dehydroecdysone|C02513	463.3054394	-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	212.4908888
3-Dehydroecdysone|C02513	445.2948394	-1	[M+H-H2O]+	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	210.684825
3-Dehydroecdysone|C02513	485.2874394	-1	[M+Na]+	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	214.6138208
3-Dehydroecdysone|C02513	480.3320394	-1	[M+NH4]+	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	214.1430722
3-Iodo-L-tyrosine|C02515	307.9778413	-1	[M+H]+	UQTZMGFTRHFAAM-ZETCQYMHSA-N	C9H10INO3	C1=CC(=C(C=C1C[C@@H](C(=O)O)N)I)O	Tyrosine and derivatives	162.5999738
3-Iodo-L-tyrosine|C02515	289.9672413	-1	[M+H-H2O]+	UQTZMGFTRHFAAM-ZETCQYMHSA-N	C9H10INO3	C1=CC(=C(C=C1C[C@@H](C(=O)O)N)I)O	Tyrosine and derivatives	159.1062265
3-Iodo-L-tyrosine|C02515	329.9598413	-1	[M+Na]+	UQTZMGFTRHFAAM-ZETCQYMHSA-N	C9H10INO3	C1=CC(=C(C=C1C[C@@H](C(=O)O)N)I)O	Tyrosine and derivatives	166.7696839
3-Iodo-L-tyrosine|C02515	325.0044413	-1	[M+NH4]+	UQTZMGFTRHFAAM-ZETCQYMHSA-N	C9H10INO3	C1=CC(=C(C=C1C[C@@H](C(=O)O)N)I)O	Tyrosine and derivatives	165.8388268
3-Oxohexobarbital|C02517	252.1104821	-1	[M+H]+	QRBUUDMCIOVDKY-UHFFFAOYSA-N	C12H15N2O4	CC1(C(=O)N(C(=O)[N+](=O)C1=O)C)C2=CCCCC2	Barbituric acid derivatives	155.8770262
3-Oxohexobarbital|C02517	234.0998821	-1	[M+H-H2O]+	QRBUUDMCIOVDKY-UHFFFAOYSA-N	C12H15N2O4	CC1(C(=O)N(C(=O)[N+](=O)C1=O)C)C2=CCCCC2	Barbituric acid derivatives	152.2022282
3-Oxohexobarbital|C02517	274.0924821	-1	[M+Na]+	QRBUUDMCIOVDKY-UHFFFAOYSA-N	C12H15N2O4	CC1(C(=O)N(C(=O)[N+](=O)C1=O)C)C2=CCCCC2	Barbituric acid derivatives	160.2713199
3-Oxohexobarbital|C02517	269.1370821	-1	[M+NH4]+	QRBUUDMCIOVDKY-UHFFFAOYSA-N	C12H15N2O4	CC1(C(=O)N(C(=O)[N+](=O)C1=O)C)C2=CCCCC2	Barbituric acid derivatives	159.2894958
4-Aminosalicylate|C02518	154.0498931	-1	[M+H]+	WUBBRNOQWQTFEX-UHFFFAOYSA-N	C7H7NO3	C1=CC(=C(C=C1N)O)C(=O)O	Aminosalicylic acids	133.2986052
4-Aminosalicylate|C02518	136.0392931	-1	[M+H-H2O]+	WUBBRNOQWQTFEX-UHFFFAOYSA-N	C7H7NO3	C1=CC(=C(C=C1N)O)C(=O)O	Aminosalicylic acids	128.7960387
4-Aminosalicylate|C02518	176.0318931	-1	[M+Na]+	WUBBRNOQWQTFEX-UHFFFAOYSA-N	C7H7NO3	C1=CC(=C(C=C1N)O)C(=O)O	Aminosalicylic acids	138.7083304
4-Aminosalicylate|C02518	171.0764931	-1	[M+NH4]+	WUBBRNOQWQTFEX-UHFFFAOYSA-N	C7H7NO3	C1=CC(=C(C=C1N)O)C(=O)O	Aminosalicylic acids	137.497129
4-Methoxybenzoate|C02519	153.0546442	-1	[M+H]+	ZEYHEAKUIGZSGI-UHFFFAOYSA-N	C8H8O3	COC1=CC=C(C=C1)C(=O)O	P-methoxybenzoic acids and derivatives	131.9153135
4-Methoxybenzoate|C02519	135.0440442	-1	[M+H-H2O]+	ZEYHEAKUIGZSGI-UHFFFAOYSA-N	C8H8O3	COC1=CC=C(C=C1)C(=O)O	P-methoxybenzoic acids and derivatives	127.3707368
4-Methoxybenzoate|C02519	175.0366442	-1	[M+Na]+	ZEYHEAKUIGZSGI-UHFFFAOYSA-N	C8H8O3	COC1=CC=C(C=C1)C(=O)O	P-methoxybenzoic acids and derivatives	137.3765238
4-Methoxybenzoate|C02519	170.0812442	-1	[M+NH4]+	ZEYHEAKUIGZSGI-UHFFFAOYSA-N	C8H8O3	COC1=CC=C(C=C1)C(=O)O	P-methoxybenzoic acids and derivatives	136.1536965
Biphenyl-2,3-diol|C02526	187.0753796	-1	[M+H]+	YKOQAAJBYBTSBS-UHFFFAOYSA-N	C12H10O2	C1=CC=C(C=C1)C2=C(C(=CC=C2)O)O	Biphenyls and derivatives	139.6452592
Biphenyl-2,3-diol|C02526	169.0647796	-1	[M+H-H2O]+	YKOQAAJBYBTSBS-UHFFFAOYSA-N	C12H10O2	C1=CC=C(C=C1)C2=C(C(=CC=C2)O)O	Biphenyls and derivatives	135.1023606
Biphenyl-2,3-diol|C02526	209.0573796	-1	[M+Na]+	YKOQAAJBYBTSBS-UHFFFAOYSA-N	C12H10O2	C1=CC=C(C=C1)C2=C(C(=CC=C2)O)O	Biphenyls and derivatives	145.1021456
Biphenyl-2,3-diol|C02526	204.1019796	-1	[M+NH4]+	YKOQAAJBYBTSBS-UHFFFAOYSA-N	C12H10O2	C1=CC=C(C=C1)C2=C(C(=CC=C2)O)O	Biphenyls and derivatives	143.8805087
Butanoylphosphate|C02527	169.0260601	-1	[M+H]+	JSHMCUNOMIZJDJ-UHFFFAOYSA-N	C4H9O5P	CCCC(=O)OP(=O)(O)O	Acyl monophosphates	138.6692726
Butanoylphosphate|C02527	151.0154601	-1	[M+H-H2O]+	JSHMCUNOMIZJDJ-UHFFFAOYSA-N	C4H9O5P	CCCC(=O)OP(=O)(O)O	Acyl monophosphates	134.718322
Butanoylphosphate|C02527	191.0080601	-1	[M+Na]+	JSHMCUNOMIZJDJ-UHFFFAOYSA-N	C4H9O5P	CCCC(=O)OP(=O)(O)O	Acyl monophosphates	143.4074863
Butanoylphosphate|C02527	186.0526601	-1	[M+NH4]+	JSHMCUNOMIZJDJ-UHFFFAOYSA-N	C4H9O5P	CCCC(=O)OP(=O)(O)O	Acyl monophosphates	142.3474848
Chenodeoxycholate|C02528	393.2999601	-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	201.4151795
Chenodeoxycholate|C02528	375.2893601	-1	[M+H-H2O]+	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	199.2102698
Chenodeoxycholate|C02528	415.2819601	-1	[M+Na]+	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	204.0209731
Chenodeoxycholate|C02528	410.3265601	-1	[M+NH4]+	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	203.4417624
Dehydrovomifoliol|C02533	223.1328946	-1	[M+H]+	JJRYPZMXNLLZFH-URWSZGRFSA-N	C13H18O3	CC1=CC(=O)CC([C@]1(/C=C/C(=O)C)O)(C)C	Sesquiterpenoids	150.3006964
Dehydrovomifoliol|C02533	205.1222946	-1	[M+H-H2O]+	JJRYPZMXNLLZFH-URWSZGRFSA-N	C13H18O3	CC1=CC(=O)CC([C@]1(/C=C/C(=O)C)O)(C)C	Sesquiterpenoids	146.4639158
Dehydrovomifoliol|C02533	245.1148946	-1	[M+Na]+	JJRYPZMXNLLZFH-URWSZGRFSA-N	C13H18O3	CC1=CC(=O)CC([C@]1(/C=C/C(=O)C)O)(C)C	Sesquiterpenoids	154.8956715
Dehydrovomifoliol|C02533	240.1594946	-1	[M+NH4]+	JJRYPZMXNLLZFH-URWSZGRFSA-N	C13H18O3	CC1=CC(=O)CC([C@]1(/C=C/C(=O)C)O)(C)C	Sesquiterpenoids	153.8683268
Dimethyl selenide|C02535	110.9707715	-1	[M+H]+	RVIXKDRPFPUUOO-UHFFFAOYSA-N	C2H6Se	C[Se]C	Selenoethers	128.0134367
Dimethyl selenide|C02535	92.9601715	-1	[M+H-H2O]+	RVIXKDRPFPUUOO-UHFFFAOYSA-N	C2H6Se	C[Se]C	Selenoethers	123.9043214
Dimethyl selenide|C02535	132.9527715	-1	[M+Na]+	RVIXKDRPFPUUOO-UHFFFAOYSA-N	C2H6Se	C[Se]C	Selenoethers	132.9543231
Dimethyl selenide|C02535	127.9973715	-1	[M+NH4]+	RVIXKDRPFPUUOO-UHFFFAOYSA-N	C2H6Se	C[Se]C	Selenoethers	131.8477163
Estrone 3-sulfate|C02538	351.126095	-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	182.709939
Estrone 3-sulfate|C02538	333.115495	-1	[M+H-H2O]+	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	179.8668592
Estrone 3-sulfate|C02538	373.108095	-1	[M+Na]+	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	186.0875634
Estrone 3-sulfate|C02538	368.152695	-1	[M+NH4]+	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	185.335052
Fenoprofen calcium|C02539	523.1428297	-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	226.1994497
Fenoprofen calcium|C02539	505.1322297	-1	[M+H-H2O]+	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	224.3947759
Fenoprofen calcium|C02539	545.1248297	-1	[M+Na]+	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	228.3107253
Fenoprofen calcium|C02539	540.1694297	-1	[M+NH4]+	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	227.8435566
Glycerone sulfate|C02543	170.995809	-1	[M+H]+	ZHFQGMZFDJMJMH-UHFFFAOYSA-N	C3H6O6S	C(C(=O)COS(=O)(=O)O)O	Monosaccharide sulfates	135.9951835
Glycerone sulfate|C02543	152.985209	-1	[M+H-H2O]+	ZHFQGMZFDJMJMH-UHFFFAOYSA-N	C3H6O6S	C(C(=O)COS(=O)(=O)O)O	Monosaccharide sulfates	132.0778696
Glycerone sulfate|C02543	192.977809	-1	[M+Na]+	ZHFQGMZFDJMJMH-UHFFFAOYSA-N	C3H6O6S	C(C(=O)COS(=O)(=O)O)O	Monosaccharide sulfates	140.6924854
Glycerone sulfate|C02543	188.022409	-1	[M+NH4]+	ZHFQGMZFDJMJMH-UHFFFAOYSA-N	C3H6O6S	C(C(=O)COS(=O)(=O)O)O	Monosaccharide sulfates	139.6416924
2-(2-Aminoethyl)indole|C02548	161.1073485	-1	[M+H]+	WRAUXDQDRDJTKM-UHFFFAOYSA-N	C10H12N2	C1=CC=C2C(=C1)C=C(N2)CCN	Indoles	134.8670352
2-(2-Aminoethyl)indole|C02548	143.0967485	-1	[M+H-H2O]+	WRAUXDQDRDJTKM-UHFFFAOYSA-N	C10H12N2	C1=CC=C2C(=C1)C=C(N2)CCN	Indoles	130.2827566
2-(2-Aminoethyl)indole|C02548	183.0893485	-1	[M+Na]+	WRAUXDQDRDJTKM-UHFFFAOYSA-N	C10H12N2	C1=CC=C2C(=C1)C=C(N2)CCN	Indoles	140.3760922
2-(2-Aminoethyl)indole|C02548	178.1339485	-1	[M+NH4]+	WRAUXDQDRDJTKM-UHFFFAOYSA-N	C10H12N2	C1=CC=C2C(=C1)C=C(N2)CCN	Indoles	139.1425373
Kievitone hydrate|C02549	375.1438532	-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	189.2872935
Kievitone hydrate|C02549	357.1332532	-1	[M+H-H2O]+	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	186.3704111
Kievitone hydrate|C02549	397.1258532	-1	[M+Na]+	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	192.754695
Kievitone hydrate|C02549	392.1704532	-1	[M+NH4]+	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	191.9819734
Luciferyl sulfate|C02555	488.1274919	-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	212.6009895
Luciferyl sulfate|C02555	470.1168919	-1	[M+H-H2O]+	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	210.5947841
Luciferyl sulfate|C02555	510.1094919	-1	[M+Na]+	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	214.9571919
Luciferyl sulfate|C02555	505.1540919	-1	[M+NH4]+	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	214.4349153
N-Acetylimidazole|C02560	111.0553129	-1	[M+H]+	VIHYIVKEECZGOU-UHFFFAOYSA-N	C5H6N2O	CC(=O)N1C=CN=C1	Carbonylimidazoles	124.0185129
N-Acetylimidazole|C02560	93.0447129	-1	[M+H-H2O]+	VIHYIVKEECZGOU-UHFFFAOYSA-N	C5H6N2O	CC(=O)N1C=CN=C1	Carbonylimidazoles	119.2125912
N-Acetylimidazole|C02560	133.0373129	-1	[M+Na]+	VIHYIVKEECZGOU-UHFFFAOYSA-N	C5H6N2O	CC(=O)N1C=CN=C1	Carbonylimidazoles	129.802527
N-Acetylimidazole|C02560	128.0819129	-1	[M+NH4]+	VIHYIVKEECZGOU-UHFFFAOYSA-N	C5H6N2O	CC(=O)N1C=CN=C1	Carbonylimidazoles	128.5065708
N-Feruloylglycine|C02564	252.0866726	-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	156.0673509
N-Feruloylglycine|C02564	234.0760726	-1	[M+H-H2O]+	CLGNQAIRBLDHIN-HWKANZROSA-N	C12H13NO5	COC1=C(C=CC(=C1)/C=C/C(=O)NCC(=O)O)O	N-acyl-alpha amino acids	152.4297142
N-Feruloylglycine|C02564	274.0686726	-1	[M+Na]+	CLGNQAIRBLDHIN-HWKANZROSA-N	C12H13NO5	COC1=C(C=CC(=C1)/C=C/C(=O)NCC(=O)O)O	N-acyl-alpha amino acids	160.4165668
N-Feruloylglycine|C02564	269.1132726	-1	[M+NH4]+	CLGNQAIRBLDHIN-HWKANZROSA-N	C12H13NO5	COC1=C(C=CC(=C1)/C=C/C(=O)NCC(=O)O)O	N-acyl-alpha amino acids	159.4448773
N-Methylhydantoin|C02565	115.0502275	-1	[M+H]+	RHYBFKMFHLPQPH-UHFFFAOYSA-N	C4H6N2O2	CN1CC(=O)NC1=O	Imidazolines	124.3168637
N-Methylhydantoin|C02565	97.0396275	-1	[M+H-H2O]+	RHYBFKMFHLPQPH-UHFFFAOYSA-N	C4H6N2O2	CN1CC(=O)NC1=O	Imidazolines	119.548569
N-Methylhydantoin|C02565	137.0322275	-1	[M+Na]+	RHYBFKMFHLPQPH-UHFFFAOYSA-N	C4H6N2O2	CN1CC(=O)NC1=O	Imidazolines	130.0546568
N-Methylhydantoin|C02565	132.0768275	-1	[M+NH4]+	RHYBFKMFHLPQPH-UHFFFAOYSA-N	C4H6N2O2	CN1CC(=O)NC1=O	Imidazolines	128.7691477
N1-Acetylspermine|C02567	245.2336117	-1	[M+H]+	GUNURVWAJRRUAV-UHFFFAOYSA-N	C12H28N4O	CC(=O)NCCCNCCCCNCCCN	Acetamides	157.6817681
N1-Acetylspermine|C02567	227.2230117	-1	[M+H-H2O]+	GUNURVWAJRRUAV-UHFFFAOYSA-N	C12H28N4O	CC(=O)NCCCNCCCCNCCCN	Acetamides	154.6897084
N1-Acetylspermine|C02567	267.2156117	-1	[M+Na]+	GUNURVWAJRRUAV-UHFFFAOYSA-N	C12H28N4O	CC(=O)NCCCNCCCCNCCCN	Acetamides	161.2476321
N1-Acetylspermine|C02567	262.2602117	-1	[M+NH4]+	GUNURVWAJRRUAV-UHFFFAOYSA-N	C12H28N4O	CC(=O)NCCCNCCCCNCCCN	Acetamides	160.452082
O-Acetylcarnitine|C02571	205.1308832	-1	[M+H]+	RDHQFKQIGNGIED-MRVPVSSYSA-O	C9H18NO4	CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C	Acyl carnitines	145.9143542
O-Acetylcarnitine|C02571	187.1202832	-1	[M+H-H2O]+	RDHQFKQIGNGIED-MRVPVSSYSA-O	C9H18NO4	CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C	Acyl carnitines	142.5236779
O-Acetylcarnitine|C02571	227.1128832	-1	[M+Na]+	RDHQFKQIGNGIED-MRVPVSSYSA-O	C9H18NO4	CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C	Acyl carnitines	149.9675962
O-Acetylcarnitine|C02571	222.1574832	-1	[M+NH4]+	RDHQFKQIGNGIED-MRVPVSSYSA-O	C9H18NO4	CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C	Acyl carnitines	149.0621045
5-O-Feruloylquinic acid|C02572	369.1180324	-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	185.6069241
5-O-Feruloylquinic acid|C02572	351.1074324	-1	[M+H-H2O]+	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	182.8159506
5-O-Feruloylquinic acid|C02572	391.1000324	-1	[M+Na]+	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	188.9192184
5-O-Feruloylquinic acid|C02572	386.1446324	-1	[M+NH4]+	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	188.1815986
O-Phosphoviomycin|C02574	766.2992155	-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	251.961917
O-Phosphoviomycin|C02574	748.2886155	-1	[M+H-H2O]+	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	251.7278991
O-Phosphoviomycin|C02574	788.2812155	-1	[M+Na]+	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	252.1776976
O-Phosphoviomycin|C02574	783.3258155	-1	[M+NH4]+	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	252.1357276
Pentachlorophenol|C02575	264.8543031	-1	[M+H]+	IZUPBVBPLAPZRR-UHFFFAOYSA-N	C6HCl5O	C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O	P-chlorophenols	142.003473
Pentachlorophenol|C02575	246.8437031	-1	[M+H-H2O]+	IZUPBVBPLAPZRR-UHFFFAOYSA-N	C6HCl5O	C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O	P-chlorophenols	138.1968455
Pentachlorophenol|C02575	286.8363031	-1	[M+Na]+	IZUPBVBPLAPZRR-UHFFFAOYSA-N	C6HCl5O	C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O	P-chlorophenols	146.5579929
Pentachlorophenol|C02575	281.8809031	-1	[M+NH4]+	IZUPBVBPLAPZRR-UHFFFAOYSA-N	C6HCl5O	C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O	P-chlorophenols	145.5401158
Perillyl aldehyde|C02576	151.1117652	-1	[M+H]+	RUMOYJJNUMEFDD-UHFFFAOYSA-N	C10H14O	CC(=C)C1CCC(=CC1)C=O	Menthane monoterpenoids	132.899928
Perillyl aldehyde|C02576	133.1011652	-1	[M+H-H2O]+	RUMOYJJNUMEFDD-UHFFFAOYSA-N	C10H14O	CC(=C)C1CCC(=CC1)C=O	Menthane monoterpenoids	128.4160105
Perillyl aldehyde|C02576	173.0937652	-1	[M+Na]+	RUMOYJJNUMEFDD-UHFFFAOYSA-N	C10H14O	CC(=C)C1CCC(=CC1)C=O	Menthane monoterpenoids	138.2874977
Perillyl aldehyde|C02576	168.1383652	-1	[M+NH4]+	RUMOYJJNUMEFDD-UHFFFAOYSA-N	C10H14O	CC(=C)C1CCC(=CC1)C=O	Menthane monoterpenoids	137.081232
Phenoxyacetyl-CoA|C02577	902.1592887	-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	262.5971758
Phenoxyacetyl-CoA|C02577	884.1486887	-1	[M+H-H2O]+	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	263.0719782
Phenoxyacetyl-CoA|C02577	924.1412887	-1	[M+Na]+	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	261.9560211
Phenoxyacetyl-CoA|C02577	919.1858887	-1	[M+NH4]+	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	262.1064267
Phenylgalactoside|C02578	257.1019884	-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	160.8711927
Phenylgalactoside|C02578	239.0913884	-1	[M+H-H2O]+	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	157.1402563
Phenylgalactoside|C02578	279.0839884	-1	[M+Na]+	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	165.3326805
Phenylgalactoside|C02578	274.1285884	-1	[M+NH4]+	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	164.3358367
Propanoylagmatine|C02581	187.1553613	-1	[M+H]+	WVTOFVPEEGNUHR-UHFFFAOYSA-N	C8H18N4O	CCC(=O)NCCCCN=C(N)N	Secondary carboxylic acid amides	143.6893528
Propanoylagmatine|C02581	169.1447613	-1	[M+H-H2O]+	WVTOFVPEEGNUHR-UHFFFAOYSA-N	C8H18N4O	CCC(=O)NCCCCN=C(N)N	Secondary carboxylic acid amides	140.0911464
Propanoylagmatine|C02581	209.1373613	-1	[M+Na]+	WVTOFVPEEGNUHR-UHFFFAOYSA-N	C8H18N4O	CCC(=O)NCCCCN=C(N)N	Secondary carboxylic acid amides	147.9961511
Propanoylagmatine|C02581	204.1819613	-1	[M+NH4]+	WVTOFVPEEGNUHR-UHFFFAOYSA-N	C8H18N4O	CCC(=O)NCCCCN=C(N)N	Secondary carboxylic acid amides	147.0334804
Pyrimidodiazepine|C02587	222.0985747	-1	[M+H]+	XEAAIJWYCBLWNK-UHFFFAOYSA-N	C9H11N5O2	CC(=O)C1=NC2=C(NCC1)NC(=NC2=O)N	Pyrimidodiazepines	148.4714916
Pyrimidodiazepine|C02587	204.0879747	-1	[M+H-H2O]+	XEAAIJWYCBLWNK-UHFFFAOYSA-N	C9H11N5O2	CC(=O)C1=NC2=C(NCC1)NC(=NC2=O)N	Pyrimidodiazepines	144.4555755
Pyrimidodiazepine|C02587	244.0805747	-1	[M+Na]+	XEAAIJWYCBLWNK-UHFFFAOYSA-N	C9H11N5O2	CC(=O)C1=NC2=C(NCC1)NC(=NC2=O)N	Pyrimidodiazepines	153.2828591
Pyrimidodiazepine|C02587	239.1251747	-1	[M+NH4]+	XEAAIJWYCBLWNK-UHFFFAOYSA-N	C9H11N5O2	CC(=O)C1=NC2=C(NCC1)NC(=NC2=O)N	Pyrimidodiazepines	152.2069525
Retinyl palmitate|C02588	525.4666316	-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	240.9406922
Retinyl palmitate|C02588	507.4560316	-1	[M+H-H2O]+	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	239.8879224
Retinyl palmitate|C02588	547.4486316	-1	[M+Na]+	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	242.1602891
Retinyl palmitate|C02588	542.4932316	-1	[M+NH4]+	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	241.891622
Steroid O-sulfate|C02590	337.1468304	-1	[M+H]+	KFFRVXQLZSOXIX-UHFFFAOYSA-N	C18H24O4S	CC12CCCC1C3CCC4=C(C3CC2)C=CC(=C4)OS(=O)(=O)O	Sulfated steroids	180.8975222
Steroid O-sulfate|C02590	319.1362304	-1	[M+H-H2O]+	KFFRVXQLZSOXIX-UHFFFAOYSA-N	C18H24O4S	CC12CCCC1C3CCC4=C(C3CC2)C=CC(=C4)OS(=O)(=O)O	Sulfated steroids	177.9700269
Steroid O-sulfate|C02590	359.1288304	-1	[M+Na]+	KFFRVXQLZSOXIX-UHFFFAOYSA-N	C18H24O4S	CC12CCCC1C3CCC4=C(C3CC2)C=CC(=C4)OS(=O)(=O)O	Sulfated steroids	184.3787055
Steroid O-sulfate|C02590	354.1734304	-1	[M+NH4]+	KFFRVXQLZSOXIX-UHFFFAOYSA-N	C18H24O4S	CC12CCCC1C3CCC4=C(C3CC2)C=CC(=C4)OS(=O)(=O)O	Sulfated steroids	183.6028007
Sucrose 6'-phosphate|C02591	423.0898422	-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	190.0790193
Sucrose 6'-phosphate|C02591	405.0792422	-1	[M+H-H2O]+	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	187.7527446
Sucrose 6'-phosphate|C02591	445.0718422	-1	[M+Na]+	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	192.8241355
Sucrose 6'-phosphate|C02591	440.1164422	-1	[M+NH4]+	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	192.2143628
Taurolithocholate|C02592	484.3091449	-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	216.9800379
Taurolithocholate|C02592	466.2985449	-1	[M+H-H2O]+	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	215.462764
Taurolithocholate|C02592	506.2911449	-1	[M+Na]+	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	218.7512428
Taurolithocholate|C02592	501.3357449	-1	[M+NH4]+	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	218.3597061
Tetradecanoyl-CoA|C02593	978.3208749	-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	286.434733
Tetradecanoyl-CoA|C02593	960.3102749	-1	[M+H-H2O]+	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	287.0346362
Tetradecanoyl-CoA|C02593	1000.302875	-1	[M+Na]+	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	285.6563418
Tetradecanoyl-CoA|C02593	995.3474749	-1	[M+NH4]+	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	285.8362038
Thien-2-ylacetate|C02595	143.0161505	-1	[M+H]+	SMJRBWINMFUUDS-UHFFFAOYSA-N	C6H6O2S	C1=CSC(=C1)CC(=O)O	Heteroaromatic compounds	127.3871676
Thien-2-ylacetate|C02595	125.0055505	-1	[M+H-H2O]+	SMJRBWINMFUUDS-UHFFFAOYSA-N	C6H6O2S	C1=CSC(=C1)CC(=O)O	Heteroaromatic compounds	122.7840476
Thien-2-ylacetate|C02595	164.9981505	-1	[M+Na]+	SMJRBWINMFUUDS-UHFFFAOYSA-N	C6H6O2S	C1=CSC(=C1)CC(=O)O	Heteroaromatic compounds	132.9208965
Thien-2-ylacetate|C02595	160.0427505	-1	[M+NH4]+	SMJRBWINMFUUDS-UHFFFAOYSA-N	C6H6O2S	C1=CSC(=C1)CC(=O)O	Heteroaromatic compounds	131.6816211
Tolylacetonitrile|C02596	132.0807994	-1	[M+H]+	WMGVPDQNPUQRND-UHFFFAOYSA-N	C9H9N	CC1=CC=CC=C1CC#N	Benzyl cyanides	125.1238083
Tolylacetonitrile|C02596	114.0701994	-1	[M+H-H2O]+	WMGVPDQNPUQRND-UHFFFAOYSA-N	C9H9N	CC1=CC=CC=C1CC#N	Benzyl cyanides	120.377699
Tolylacetonitrile|C02596	154.0627994	-1	[M+Na]+	WMGVPDQNPUQRND-UHFFFAOYSA-N	C9H9N	CC1=CC=CC=C1CC#N	Benzyl cyanides	130.8329594
Tolylacetonitrile|C02596	149.1073994	-1	[M+NH4]+	WMGVPDQNPUQRND-UHFFFAOYSA-N	C9H9N	CC1=CC=CC=C1CC#N	Benzyl cyanides	129.5540552
(E,E)-Piperoyl-CoA|C02611	968.1698534	-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	272.7190772
(E,E)-Piperoyl-CoA|C02611	950.1592534	-1	[M+H-H2O]+	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	273.2981707
(E,E)-Piperoyl-CoA|C02611	990.1518534	-1	[M+Na]+	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	271.9566016
(E,E)-Piperoyl-CoA|C02611	985.1964534	-1	[M+NH4]+	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	272.133782
1,4-Naphthoquinone|C02617	159.0440795	-1	[M+H]+	FRASJONUBLZVQX-UHFFFAOYSA-N	C10H6O2	C1=CC=C2C(=O)C=CC(=O)C2=C1	Naphthoquinones	132.0152225
1,4-Naphthoquinone|C02617	141.0334795	-1	[M+H-H2O]+	FRASJONUBLZVQX-UHFFFAOYSA-N	C10H6O2	C1=CC=C2C(=O)C=CC(=O)C2=C1	Naphthoquinones	127.338319
1,4-Naphthoquinone|C02617	181.0260795	-1	[M+Na]+	FRASJONUBLZVQX-UHFFFAOYSA-N	C10H6O2	C1=CC=C2C(=O)C=CC(=O)C2=C1	Naphthoquinones	137.6377061
1,4-Naphthoquinone|C02617	176.0706795	-1	[M+NH4]+	FRASJONUBLZVQX-UHFFFAOYSA-N	C10H6O2	C1=CC=C2C(=O)C=CC(=O)C2=C1	Naphthoquinones	136.3785474
13-Hydroxylupanine|C02621	265.1910782	-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	167.0103722
13-Hydroxylupanine|C02621	247.1804782	-1	[M+H-H2O]+	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	163.3639553
13-Hydroxylupanine|C02621	287.1730782	-1	[M+Na]+	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	171.3708768
13-Hydroxylupanine|C02621	282.2176782	-1	[M+NH4]+	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	170.3965864
2,4-Dichlorophenol|C02625	162.9712201	-1	[M+H]+	HFZWRUODUSTPEG-UHFFFAOYSA-N	C6H4Cl2O	C1=CC(=C(C=C1Cl)Cl)O	Dichlorobenzenes	129.8620661
2,4-Dichlorophenol|C02625	144.9606201	-1	[M+H-H2O]+	HFZWRUODUSTPEG-UHFFFAOYSA-N	C6H4Cl2O	C1=CC(=C(C=C1Cl)Cl)O	Dichlorobenzenes	125.2818095
2,4-Dichlorophenol|C02625	184.9532201	-1	[M+Na]+	HFZWRUODUSTPEG-UHFFFAOYSA-N	C6H4Cl2O	C1=CC(=C(C=C1Cl)Cl)O	Dichlorobenzenes	135.3663789
2,4-Dichlorophenol|C02625	179.9978201	-1	[M+NH4]+	HFZWRUODUSTPEG-UHFFFAOYSA-N	C6H4Cl2O	C1=CC(=C(C=C1Cl)Cl)O	Dichlorobenzenes	134.1338779
2-Deoxystreptamine|C02627	163.1077424	-1	[M+H]+	DTFAJAKTSMLKAT-KFJBKXNJSA-N	C6H14N2O3	C1[C@H]([C@@H](C([C@@H]([C@H]1N)O)O)O)N	Aminocyclitols	138.0432133
2-Deoxystreptamine|C02627	145.0971424	-1	[M+H-H2O]+	DTFAJAKTSMLKAT-KFJBKXNJSA-N	C6H14N2O3	C1[C@H]([C@@H](C([C@@H]([C@H]1N)O)O)O)N	Aminocyclitols	133.7739356
2-Deoxystreptamine|C02627	185.0897424	-1	[M+Na]+	DTFAJAKTSMLKAT-KFJBKXNJSA-N	C6H14N2O3	C1[C@H]([C@@H](C([C@@H]([C@H]1N)O)O)O)N	Aminocyclitols	143.1672647
2-Deoxystreptamine|C02627	180.1343424	-1	[M+NH4]+	DTFAJAKTSMLKAT-KFJBKXNJSA-N	C6H14N2O3	C1[C@H]([C@@H](C([C@@H]([C@H]1N)O)O)O)N	Aminocyclitols	142.0205479
2-Deoxystreptidine|C02628	247.1513386	-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	156.1032365
2-Deoxystreptidine|C02628	229.1407386	-1	[M+H-H2O]+	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	152.6528083
2-Deoxystreptidine|C02628	269.1333386	-1	[M+Na]+	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	160.2238948
2-Deoxystreptidine|C02628	264.1779386	-1	[M+NH4]+	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	159.3037326
2-Isopropylmaleate|C02631	159.0652089	-1	[M+H]+	NJMGRJLQRLFQQX-HYXAFXHYSA-N	C7H10O4	CC(C)/C(=C/C(=O)O)/C(=O)O	Methyl-branched fatty acids	135.6921144
2-Isopropylmaleate|C02631	141.0546089	-1	[M+H-H2O]+	NJMGRJLQRLFQQX-HYXAFXHYSA-N	C7H10O4	CC(C)/C(=C/C(=O)O)/C(=O)O	Methyl-branched fatty acids	131.7227597
2-Isopropylmaleate|C02631	181.0472089	-1	[M+Na]+	NJMGRJLQRLFQQX-HYXAFXHYSA-N	C7H10O4	CC(C)/C(=C/C(=O)O)/C(=O)O	Methyl-branched fatty acids	140.4533915
2-Isopropylmaleate|C02631	176.0918089	-1	[M+NH4]+	NJMGRJLQRLFQQX-HYXAFXHYSA-N	C7H10O4	CC(C)/C(=C/C(=O)O)/C(=O)O	Methyl-branched fatty acids	139.3881342
2-Methylpropanoate|C02632	89.05972956	-1	[M+H]+	KQNPFQTWMSNSAP-UHFFFAOYSA-N	C4H8O2	CC(C)C(=O)O	Carboxylic acids	124.0672759
2-Methylpropanoate|C02632	71.04912956	-1	[M+H-H2O]+	KQNPFQTWMSNSAP-UHFFFAOYSA-N	C4H8O2	CC(C)C(=O)O	Carboxylic acids	119.7133234
2-Methylpropanoate|C02632	111.0417296	-1	[M+Na]+	KQNPFQTWMSNSAP-UHFFFAOYSA-N	C4H8O2	CC(C)C(=O)O	Carboxylic acids	129.3042633
2-Methylpropanoate|C02632	106.0863296	-1	[M+NH4]+	KQNPFQTWMSNSAP-UHFFFAOYSA-N	C4H8O2	CC(C)C(=O)O	Carboxylic acids	128.1311741
20-Hydroxyecdysone|C02633	481.3160041	-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	215.7511653
20-Hydroxyecdysone|C02633	463.3054041	-1	[M+H-H2O]+	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	214.0853766
20-Hydroxyecdysone|C02633	503.2980041	-1	[M+Na]+	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	217.7037001
20-Hydroxyecdysone|C02633	498.3426041	-1	[M+NH4]+	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	217.2712828
3-Chloro-D-alanine|C02634	124.0160062	-1	[M+H]+	ASBJGPTTYPEMLP-UWTATZPHSA-N	C3H6ClNO2	C([C@H](C(=O)O)N)Cl	Alpha amino acids	130.5372052
3-Chloro-D-alanine|C02634	106.0054062	-1	[M+H-H2O]+	ASBJGPTTYPEMLP-UWTATZPHSA-N	C3H6ClNO2	C([C@H](C(=O)O)N)Cl	Alpha amino acids	126.3675839
3-Chloro-D-alanine|C02634	145.9980062	-1	[M+Na]+	ASBJGPTTYPEMLP-UWTATZPHSA-N	C3H6ClNO2	C([C@H](C(=O)O)N)Cl	Alpha amino acids	135.5459723
3-Chloro-D-alanine|C02634	141.0426062	-1	[M+NH4]+	ASBJGPTTYPEMLP-UWTATZPHSA-N	C3H6ClNO2	C([C@H](C(=O)O)N)Cl	Alpha amino acids	134.4246361
3-Dehydrocarnitine|C02636	161.1046684	-1	[M+H]+	YNOWULSFLVIUDH-UHFFFAOYSA-O	C7H14NO3	C[N+](C)(C)CC(=O)CC(=O)O	Short-chain keto acids and derivatives	133.0149061
3-Dehydrocarnitine|C02636	143.0940684	-1	[M+H-H2O]+	YNOWULSFLVIUDH-UHFFFAOYSA-O	C7H14NO3	C[N+](C)(C)CC(=O)CC(=O)O	Short-chain keto acids and derivatives	129.2874469
3-Dehydrocarnitine|C02636	183.0866684	-1	[M+Na]+	YNOWULSFLVIUDH-UHFFFAOYSA-O	C7H14NO3	C[N+](C)(C)CC(=O)CC(=O)O	Short-chain keto acids and derivatives	137.4815848
3-Dehydrocarnitine|C02636	178.1312684	-1	[M+NH4]+	YNOWULSFLVIUDH-UHFFFAOYSA-O	C7H14NO3	C[N+](C)(C)CC(=O)CC(=O)O	Short-chain keto acids and derivatives	136.4826726
3-Dehydroshikimate|C02637	173.0444734	-1	[M+H]+	SLWWJZMPHJJOPH-PHDIDXHHSA-N	C7H8O5	C1[C@H]([C@@H](C(=O)C=C1C(=O)O)O)O	Cyclohexenones	138.0121013
3-Dehydroshikimate|C02637	155.0338734	-1	[M+H-H2O]+	SLWWJZMPHJJOPH-PHDIDXHHSA-N	C7H8O5	C1[C@H]([C@@H](C(=O)C=C1C(=O)O)O)O	Cyclohexenones	133.7385696
3-Dehydroshikimate|C02637	195.0264734	-1	[M+Na]+	SLWWJZMPHJJOPH-PHDIDXHHSA-N	C7H8O5	C1[C@H]([C@@H](C(=O)C=C1C(=O)O)O)O	Cyclohexenones	143.1408362
3-Dehydroshikimate|C02637	190.0710734	-1	[M+NH4]+	SLWWJZMPHJJOPH-PHDIDXHHSA-N	C7H8O5	C1[C@H]([C@@H](C(=O)C=C1C(=O)O)O)O	Cyclohexenones	141.9931118
3-Fluoro-D-alanine|C02638	108.0455567	-1	[M+H]+	UYTSRQMXRROFPU-UWTATZPHSA-N	C3H6FNO2	C([C@H](C(=O)O)N)F	NA	128.53846
3-Fluoro-D-alanine|C02638	90.0349567	-1	[M+H-H2O]+	UYTSRQMXRROFPU-UWTATZPHSA-N	C3H6FNO2	C([C@H](C(=O)O)N)F	NA	124.263143
3-Fluoro-D-alanine|C02638	130.0275567	-1	[M+Na]+	UYTSRQMXRROFPU-UWTATZPHSA-N	C3H6FNO2	C([C@H](C(=O)O)N)F	NA	133.6774359
3-Fluoro-D-alanine|C02638	125.0721567	-1	[M+NH4]+	UYTSRQMXRROFPU-UWTATZPHSA-N	C3H6FNO2	C([C@H](C(=O)O)N)F	NA	132.526634
3-Methoxytropolone|C02639	153.0546442	-1	[M+H]+	MSUIQNOEASGXHI-UHFFFAOYSA-N	C8H8O3	COC1=C(C(=O)C=CC=C1)O	Tropolones	131.2770362
3-Methoxytropolone|C02639	135.0440442	-1	[M+H-H2O]+	MSUIQNOEASGXHI-UHFFFAOYSA-N	C8H8O3	COC1=C(C(=O)C=CC=C1)O	Tropolones	126.6571548
3-Methoxytropolone|C02639	175.0366442	-1	[M+Na]+	MSUIQNOEASGXHI-UHFFFAOYSA-N	C8H8O3	COC1=C(C(=O)C=CC=C1)O	Tropolones	136.8302536
3-Methoxytropolone|C02639	170.0812442	-1	[M+NH4]+	MSUIQNOEASGXHI-UHFFFAOYSA-N	C8H8O3	COC1=C(C(=O)C=CC=C1)O	Tropolones	135.5866773
3-Methylbutanamine|C02640	88.11209952	-1	[M+H]+	BMFVGAAISNGQNM-UHFFFAOYSA-N	C5H13N	CC(C)CCN	Monoalkylamines	122.2082998
3-Methylbutanamine|C02640	70.10149952	-1	[M+H-H2O]+	BMFVGAAISNGQNM-UHFFFAOYSA-N	C5H13N	CC(C)CCN	Monoalkylamines	117.8155267
3-Methylbutanamine|C02640	110.0940995	-1	[M+Na]+	BMFVGAAISNGQNM-UHFFFAOYSA-N	C5H13N	CC(C)CCN	Monoalkylamines	127.4929269
3-Methylbutanamine|C02640	105.1386995	-1	[M+NH4]+	BMFVGAAISNGQNM-UHFFFAOYSA-N	C5H13N	CC(C)CCN	Monoalkylamines	126.309074
3-Ureidopropionate|C02642	133.0607922	-1	[M+H]+	JSJWCHRYRHKBBW-UHFFFAOYSA-N	C4H8N2O3	C(CNC(=O)N)C(=O)O	Ureas	130.4527646
3-Ureidopropionate|C02642	115.0501922	-1	[M+H-H2O]+	JSJWCHRYRHKBBW-UHFFFAOYSA-N	C4H8N2O3	C(CNC(=O)N)C(=O)O	Ureas	126.3750377
3-Ureidopropionate|C02642	155.0427922	-1	[M+Na]+	JSJWCHRYRHKBBW-UHFFFAOYSA-N	C4H8N2O3	C(CNC(=O)N)C(=O)O	Ureas	135.3485298
3-Ureidopropionate|C02642	150.0873922	-1	[M+NH4]+	JSJWCHRYRHKBBW-UHFFFAOYSA-N	C4H8N2O3	C(CNC(=O)N)C(=O)O	Ureas	134.252746
4,5-Leukotriene A4|C02645	319.2267951	-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	187.1751276
4,5-Leukotriene A4|C02645	301.2161951	-1	[M+H-H2O]+	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	184.2233952
4,5-Leukotriene A4|C02645	341.2087951	-1	[M+Na]+	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	190.6917268
4,5-Leukotriene A4|C02645	336.2533951	-1	[M+NH4]+	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	189.9072799
4-Coumaryl alcohol|C02646	151.0753796	-1	[M+H]+	PTNLHDGQWUGONS-OWOJBTEDSA-N	C9H10O2	C1=CC(=CC=C1/C=C/CO)O	Cinnamyl alcohols	132.042353
4-Coumaryl alcohol|C02646	133.0647796	-1	[M+H-H2O]+	PTNLHDGQWUGONS-OWOJBTEDSA-N	C9H10O2	C1=CC(=CC=C1/C=C/CO)O	Cinnamyl alcohols	127.4983598
4-Coumaryl alcohol|C02646	173.0573796	-1	[M+Na]+	PTNLHDGQWUGONS-OWOJBTEDSA-N	C9H10O2	C1=CC(=CC=C1/C=C/CO)O	Cinnamyl alcohols	137.502956
4-Coumaryl alcohol|C02646	168.1019796	-1	[M+NH4]+	PTNLHDGQWUGONS-OWOJBTEDSA-N	C9H10O2	C1=CC(=CC=C1/C=C/CO)O	Cinnamyl alcohols	136.2802556
4-Guanidinobutanal|C02647	130.0975121	-1	[M+H]+	VCOFTLCIPLEZKE-UHFFFAOYSA-N	C5H11N3O	C(CC=O)CN=C(N)N	Alpha-hydrogen aldehydes	130.0642156
4-Guanidinobutanal|C02647	112.0869121	-1	[M+H-H2O]+	VCOFTLCIPLEZKE-UHFFFAOYSA-N	C5H11N3O	C(CC=O)CN=C(N)N	Alpha-hydrogen aldehydes	125.9945264
4-Guanidinobutanal|C02647	152.0795121	-1	[M+Na]+	VCOFTLCIPLEZKE-UHFFFAOYSA-N	C5H11N3O	C(CC=O)CN=C(N)N	Alpha-hydrogen aldehydes	134.9502814
4-Guanidinobutanal|C02647	147.1241121	-1	[M+NH4]+	VCOFTLCIPLEZKE-UHFFFAOYSA-N	C5H11N3O	C(CC=O)CN=C(N)N	Alpha-hydrogen aldehydes	133.8566735
4-Hydroxy-2-butynal|C02648	85.0284294	-1	[M+H]+	QAPQYLWHUDXNHY-UHFFFAOYSA-N	C4H4O2	C(C#CC=O)O	Ynals	121.7511053
4-Hydroxy-2-butynal|C02648	67.0178294	-1	[M+H-H2O]+	QAPQYLWHUDXNHY-UHFFFAOYSA-N	C4H4O2	C(C#CC=O)O	Ynals	117.279563
4-Hydroxy-2-butynal|C02648	107.0104294	-1	[M+Na]+	QAPQYLWHUDXNHY-UHFFFAOYSA-N	C4H4O2	C(C#CC=O)O	Ynals	127.1322137
4-Hydroxy-2-butynal|C02648	102.0550294	-1	[M+NH4]+	QAPQYLWHUDXNHY-UHFFFAOYSA-N	C4H4O2	C(C#CC=O)O	Ynals	125.9265801
5-Dehydroshikimate|C02652	173.0444734	-1	[M+H]+	XNEFHYFPRJBTJF-INEUFUBQSA-N	C7H8O5	C1C(=C[C@H]([C@H](C1=O)O)O)C(=O)O	Cyclohexenones	138.0649172
5-Dehydroshikimate|C02652	155.0338734	-1	[M+H-H2O]+	XNEFHYFPRJBTJF-INEUFUBQSA-N	C7H8O5	C1C(=C[C@H]([C@H](C1=O)O)O)C(=O)O	Cyclohexenones	133.789725
5-Dehydroshikimate|C02652	195.0264734	-1	[M+Na]+	XNEFHYFPRJBTJF-INEUFUBQSA-N	C7H8O5	C1C(=C[C@H]([C@H](C1=O)O)O)C(=O)O	Cyclohexenones	143.1956794
5-Dehydroshikimate|C02652	190.0710734	-1	[M+NH4]+	XNEFHYFPRJBTJF-INEUFUBQSA-N	C7H8O5	C1C(=C[C@H]([C@H](C1=O)O)O)C(=O)O	Cyclohexenones	142.047498
6-Acetyl-D-glucose|C02655	223.0812529	-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	150.1459096
6-Acetyl-D-glucose|C02655	205.0706529	-1	[M+H-H2O]+	ILLOJQCWUBEHBA-JAJWTYFOSA-N	C8H14O7	CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O	Monosaccharides	146.3046944
6-Acetyl-D-glucose|C02655	245.0632529	-1	[M+Na]+	ILLOJQCWUBEHBA-JAJWTYFOSA-N	C8H14O7	CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O	Monosaccharides	154.7441777
6-Acetyl-D-glucose|C02655	240.1078529	-1	[M+NH4]+	ILLOJQCWUBEHBA-JAJWTYFOSA-N	C8H14O7	CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O	Monosaccharides	153.7162948
Pimelate|C02656	161.080859	-1	[M+H]+	WLJVNTCWHIRURA-UHFFFAOYSA-N	C7H12O4	C(CCC(=O)O)CCC(=O)O	Medium-chain fatty acids	135.8717214
Pimelate|C02656	143.070259	-1	[M+H-H2O]+	WLJVNTCWHIRURA-UHFFFAOYSA-N	C7H12O4	C(CCC(=O)O)CCC(=O)O	Medium-chain fatty acids	131.9505871
Pimelate|C02656	183.062859	-1	[M+Na]+	WLJVNTCWHIRURA-UHFFFAOYSA-N	C7H12O4	C(CCC(=O)O)CCC(=O)O	Medium-chain fatty acids	140.5744265
Pimelate|C02656	178.107459	-1	[M+NH4]+	WLJVNTCWHIRURA-UHFFFAOYSA-N	C7H12O4	C(CCC(=O)O)CCC(=O)O	Medium-chain fatty acids	139.5223449
6-Methylsalicylate|C02657	153.0546442	-1	[M+H]+	HCJMNOSIAGSZBM-UHFFFAOYSA-N	C8H8O3	CC1=C(C(=CC=C1)O)C(=O)O	Salicylic acids	131.3170021
6-Methylsalicylate|C02657	135.0440442	-1	[M+H-H2O]+	HCJMNOSIAGSZBM-UHFFFAOYSA-N	C8H8O3	CC1=C(C(=CC=C1)O)C(=O)O	Salicylic acids	126.7617564
6-Methylsalicylate|C02657	175.0366442	-1	[M+Na]+	HCJMNOSIAGSZBM-UHFFFAOYSA-N	C8H8O3	CC1=C(C(=CC=C1)O)C(=O)O	Salicylic acids	136.7913192
6-Methylsalicylate|C02657	170.0812442	-1	[M+NH4]+	HCJMNOSIAGSZBM-UHFFFAOYSA-N	C8H8O3	CC1=C(C(=CC=C1)O)C(=O)O	Salicylic acids	135.5655293
Acetone cyanohydrin|C02659	86.0600639	-1	[M+H]+	MWFMGBPGAXYFAR-UHFFFAOYSA-N	C4H7NO	CC(C)(C#N)O	Tertiary alcohols	121.3701607
Acetone cyanohydrin|C02659	68.0494639	-1	[M+H-H2O]+	MWFMGBPGAXYFAR-UHFFFAOYSA-N	C4H7NO	CC(C)(C#N)O	Tertiary alcohols	116.9577439
Acetone cyanohydrin|C02659	108.0420639	-1	[M+Na]+	MWFMGBPGAXYFAR-UHFFFAOYSA-N	C4H7NO	CC(C)(C#N)O	Tertiary alcohols	126.6790504
Acetone cyanohydrin|C02659	103.0866639	-1	[M+NH4]+	MWFMGBPGAXYFAR-UHFFFAOYSA-N	C4H7NO	CC(C)(C#N)O	Tertiary alcohols	125.4897011
Benzyl thiocyanate|C02660	150.0372203	-1	[M+H]+	ABNDFSOIUFLJAH-UHFFFAOYSA-N	C8H7NS	C1=CC=C(C=C1)CSC#N	Benzyl thiocyanates	128.2631168
Benzyl thiocyanate|C02660	132.0266203	-1	[M+H-H2O]+	ABNDFSOIUFLJAH-UHFFFAOYSA-N	C8H7NS	C1=CC=C(C=C1)CSC#N	Benzyl thiocyanates	123.7630807
Benzyl thiocyanate|C02660	172.0192203	-1	[M+Na]+	ABNDFSOIUFLJAH-UHFFFAOYSA-N	C8H7NS	C1=CC=C(C=C1)CSC#N	Benzyl thiocyanates	133.6703196
Benzyl thiocyanate|C02660	167.0638203	-1	[M+NH4]+	ABNDFSOIUFLJAH-UHFFFAOYSA-N	C8H7NS	C1=CC=C(C=C1)CSC#N	Benzyl thiocyanates	132.4596327
Bromochloromethane|C02661	128.9101399	-1	[M+H]+	JPOXNPPZZKNXOV-UHFFFAOYSA-N	CH2BrCl	C(Cl)Br	Halomethanes	133.6266384
Bromochloromethane|C02661	110.8995399	-1	[M+H-H2O]+	JPOXNPPZZKNXOV-UHFFFAOYSA-N	CH2BrCl	C(Cl)Br	Halomethanes	129.5233547
Bromochloromethane|C02661	150.8921399	-1	[M+Na]+	JPOXNPPZZKNXOV-UHFFFAOYSA-N	CH2BrCl	C(Cl)Br	Halomethanes	138.5587886
Bromochloromethane|C02661	145.9367399	-1	[M+NH4]+	JPOXNPPZZKNXOV-UHFFFAOYSA-N	CH2BrCl	C(Cl)Br	Halomethanes	137.4543054
Coniferyl aldehyde|C02666	179.0702943	-1	[M+H]+	DKZBBWMURDFHNE-NSCUHMNNSA-N	C10H10O3	COC1=C(C=CC(=C1)/C=C/C=O)O	Methoxyphenols	138.4129097
Coniferyl aldehyde|C02666	161.0596943	-1	[M+H-H2O]+	DKZBBWMURDFHNE-NSCUHMNNSA-N	C10H10O3	COC1=C(C=CC(=C1)/C=C/C=O)O	Methoxyphenols	134.0797996
Coniferyl aldehyde|C02666	201.0522943	-1	[M+Na]+	DKZBBWMURDFHNE-NSCUHMNNSA-N	C10H10O3	COC1=C(C=CC(=C1)/C=C/C=O)O	Methoxyphenols	143.6143017
Coniferyl aldehyde|C02666	196.0968943	-1	[M+NH4]+	DKZBBWMURDFHNE-NSCUHMNNSA-N	C10H10O3	COC1=C(C=CC(=C1)/C=C/C=O)O	Methoxyphenols	142.4502043
D-Glucuronolactone|C02670	177.039388	-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	139.2800254
D-Glucuronolactone|C02670	159.028788	-1	[M+H-H2O]+	UYUXSRADSPPKRZ-SKNVOMKLSA-N	C6H8O6	C(=O)[C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O	Gamma butyrolactones	135.0326329
D-Glucuronolactone|C02670	199.021388	-1	[M+Na]+	UYUXSRADSPPKRZ-SKNVOMKLSA-N	C6H8O6	C(=O)[C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O	Gamma butyrolactones	144.3767483
D-Glucuronolactone|C02670	194.065988	-1	[M+NH4]+	UYUXSRADSPPKRZ-SKNVOMKLSA-N	C6H8O6	C(=O)[C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O	Gamma butyrolactones	143.23625
Desacetoxyvindoline|C02673	399.2278577	-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	195.5726149
Desacetoxyvindoline|C02673	381.2172577	-1	[M+H-H2O]+	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	193.0441702
Desacetoxyvindoline|C02673	421.2098577	-1	[M+Na]+	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	198.5706216
Desacetoxyvindoline|C02673	416.2544577	-1	[M+NH4]+	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	197.9032557
Deoxyribonolactone|C02674	133.0495588	-1	[M+H]+	YIXDEYPPAGPYDP-IUYQGCFVSA-N	C5H8O4	C1[C@@H]([C@H](OC1=O)CO)O	Gamma butyrolactones	129.7935671
Deoxyribonolactone|C02674	115.0389588	-1	[M+H-H2O]+	YIXDEYPPAGPYDP-IUYQGCFVSA-N	C5H8O4	C1[C@@H]([C@H](OC1=O)CO)O	Gamma butyrolactones	125.151757
Deoxyribonolactone|C02674	155.0315588	-1	[M+Na]+	YIXDEYPPAGPYDP-IUYQGCFVSA-N	C5H8O4	C1[C@@H]([C@H](OC1=O)CO)O	Gamma butyrolactones	135.3749693
Deoxyribonolactone|C02674	150.0761588	-1	[M+NH4]+	YIXDEYPPAGPYDP-IUYQGCFVSA-N	C5H8O4	C1[C@@H]([C@H](OC1=O)CO)O	Gamma butyrolactones	134.124905
Dihydrobiochanin A|C02675	287.0914237	-1	[M+H]+	XPZQBSCTDLGDBP-UHFFFAOYSA-N	C16H14O5	COC1=CC=C(C=C1)C2COC3=CC(=CC(=C3C2=O)O)O	4'-O-methylated isoflavonoids	166.5336541
Dihydrobiochanin A|C02675	269.0808237	-1	[M+H-H2O]+	XPZQBSCTDLGDBP-UHFFFAOYSA-N	C16H14O5	COC1=CC=C(C=C1)C2COC3=CC(=CC(=C3C2=O)O)O	4'-O-methylated isoflavonoids	162.8138823
Dihydrobiochanin A|C02675	309.0734237	-1	[M+Na]+	XPZQBSCTDLGDBP-UHFFFAOYSA-N	C16H14O5	COC1=CC=C(C=C1)C2COC3=CC(=CC(=C3C2=O)O)O	4'-O-methylated isoflavonoids	170.9810177
Dihydrobiochanin A|C02675	304.1180237	-1	[M+NH4]+	XPZQBSCTDLGDBP-UHFFFAOYSA-N	C16H14O5	COC1=CC=C(C=C1)C2COC3=CC(=CC(=C3C2=O)O)O	4'-O-methylated isoflavonoids	169.9874028
Dimethyl telluride|C02677	160.9604746	-1	[M+H]+	YMUZFVVKDBZHGP-UHFFFAOYSA-N	C2H6Te	C[Te]C	NA	134.2576934
Dimethyl telluride|C02677	142.9498746	-1	[M+H-H2O]+	YMUZFVVKDBZHGP-UHFFFAOYSA-N	C2H6Te	C[Te]C	NA	130.3698914
Dimethyl telluride|C02677	182.9424746	-1	[M+Na]+	YMUZFVVKDBZHGP-UHFFFAOYSA-N	C2H6Te	C[Te]C	NA	138.9252691
Dimethyl telluride|C02677	177.9870746	-1	[M+NH4]+	YMUZFVVKDBZHGP-UHFFFAOYSA-N	C2H6Te	C[Te]C	NA	137.8805739
Dodecanedioic acid|C02678	231.1591094	-1	[M+H]+	TVIDDXQYHWJXFK-UHFFFAOYSA-N	C12H22O4	C(CCCCCC(=O)O)CCCCC(=O)O	Medium-chain fatty acids	154.7684413
Dodecanedioic acid|C02678	213.1485094	-1	[M+H-H2O]+	TVIDDXQYHWJXFK-UHFFFAOYSA-N	C12H22O4	C(CCCCCC(=O)O)CCCCC(=O)O	Medium-chain fatty acids	151.3774416
Dodecanedioic acid|C02678	253.1411094	-1	[M+Na]+	TVIDDXQYHWJXFK-UHFFFAOYSA-N	C12H22O4	C(CCCCCC(=O)O)CCCCC(=O)O	Medium-chain fatty acids	158.8219148
Dodecanedioic acid|C02678	248.1857094	-1	[M+NH4]+	TVIDDXQYHWJXFK-UHFFFAOYSA-N	C12H22O4	C(CCCCCC(=O)O)CCCCC(=O)O	Medium-chain fatty acids	157.9163844
Dodecanoic acid|C02679	201.1849302	-1	[M+H]+	POULHZVOKOAJMA-UHFFFAOYSA-N	C12H24O2	CCCCCCCCCCCC(=O)O	Medium-chain fatty acids	152.7151949
Dodecanoic acid|C02679	183.1743302	-1	[M+H-H2O]+	POULHZVOKOAJMA-UHFFFAOYSA-N	C12H24O2	CCCCCCCCCCCC(=O)O	Medium-chain fatty acids	149.0916287
Dodecanoic acid|C02679	223.1669302	-1	[M+Na]+	POULHZVOKOAJMA-UHFFFAOYSA-N	C12H24O2	CCCCCCCCCCCC(=O)O	Medium-chain fatty acids	157.0535823
Dodecanoic acid|C02679	218.2115302	-1	[M+NH4]+	POULHZVOKOAJMA-UHFFFAOYSA-N	C12H24O2	CCCCCCCCCCCC(=O)O	Medium-chain fatty acids	156.083728
Ecdysone palmitate|C02681	703.5507553	-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	264.1584732
Ecdysone palmitate|C02681	685.5401553	-1	[M+H-H2O]+	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	264.0591856
Ecdysone palmitate|C02681	725.5327553	-1	[M+Na]+	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	264.2270656
Ecdysone palmitate|C02681	720.5773553	-1	[M+NH4]+	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	264.216625
Heteropyrithiamine|C02691	202.1213215	-1	[M+H]+	SPQICHFDXHERAC-UHFFFAOYSA-N	C11H13N4	CC1=NC=C(C(=N1)N)C[N+]2=CC=CC=C2	Aminopyrimidines and derivatives	144.7195016
Heteropyrithiamine|C02691	184.1107215	-1	[M+H-H2O]+	SPQICHFDXHERAC-UHFFFAOYSA-N	C11H13N4	CC1=NC=C(C(=N1)N)C[N+]2=CC=CC=C2	Aminopyrimidines and derivatives	140.5046652
Heteropyrithiamine|C02691	224.1033215	-1	[M+Na]+	SPQICHFDXHERAC-UHFFFAOYSA-N	C11H13N4	CC1=NC=C(C(=N1)N)C[N+]2=CC=CC=C2	Aminopyrimidines and derivatives	149.7751594
Heteropyrithiamine|C02691	219.1479215	-1	[M+NH4]+	SPQICHFDXHERAC-UHFFFAOYSA-N	C11H13N4	CC1=NC=C(C(=N1)N)C[N+]2=CC=CC=C2	Aminopyrimidines and derivatives	148.6440432
(Indol-3-yl)acetamide|C02693	175.086613	-1	[M+H]+	ZOAMBXDOGPRZLP-UHFFFAOYSA-N	C10H10N2O	C1=CC=C2C(=C1)C(=CN2)CC(=O)N	3-alkylindoles	137.7534381
(Indol-3-yl)acetamide|C02693	157.076013	-1	[M+H-H2O]+	ZOAMBXDOGPRZLP-UHFFFAOYSA-N	C10H10N2O	C1=CC=C2C(=C1)C(=CN2)CC(=O)N	3-alkylindoles	133.3320274
(Indol-3-yl)acetamide|C02693	197.068613	-1	[M+Na]+	ZOAMBXDOGPRZLP-UHFFFAOYSA-N	C10H10N2O	C1=CC=C2C(=C1)C(=CN2)CC(=O)N	3-alkylindoles	143.0625753
(Indol-3-yl)acetamide|C02693	192.113213	-1	[M+NH4]+	ZOAMBXDOGPRZLP-UHFFFAOYSA-N	C10H10N2O	C1=CC=C2C(=C1)C(=CN2)CC(=O)N	3-alkylindoles	141.8741935
L-Formylkynurenine|C02700	237.087007	-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	152.7614654
L-Formylkynurenine|C02700	219.076407	-1	[M+H-H2O]+	BYHJHXPTQMMKCA-QMMMGPOBSA-N	C11H12N2O4	C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)NC=O	Alkyl-phenylketones	149.0154572
L-Formylkynurenine|C02700	259.069007	-1	[M+Na]+	BYHJHXPTQMMKCA-QMMMGPOBSA-N	C11H12N2O4	C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)NC=O	Alkyl-phenylketones	157.2434011
L-Formylkynurenine|C02700	254.113607	-1	[M+NH4]+	BYHJHXPTQMMKCA-QMMMGPOBSA-N	C11H12N2O4	C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)NC=O	Alkyl-phenylketones	156.2417526
L-Serine O-sulfate|C02703	186.006708	-1	[M+H]+	LFZGUGJDVUUGLK-REOHCLBHSA-N	C3H7NO6S	C([C@@H](C(=O)O)N)OS(=O)(=O)O	L-alpha-amino acids	140.1526567
L-Serine O-sulfate|C02703	167.996108	-1	[M+H-H2O]+	LFZGUGJDVUUGLK-REOHCLBHSA-N	C3H7NO6S	C([C@@H](C(=O)O)N)OS(=O)(=O)O	L-alpha-amino acids	136.3601608
L-Serine O-sulfate|C02703	207.988708	-1	[M+Na]+	LFZGUGJDVUUGLK-REOHCLBHSA-N	C3H7NO6S	C([C@@H](C(=O)O)N)OS(=O)(=O)O	L-alpha-amino acids	144.6963898
L-Serine O-sulfate|C02703	203.033308	-1	[M+NH4]+	LFZGUGJDVUUGLK-REOHCLBHSA-N	C3H7NO6S	C([C@@H](C(=O)O)N)OS(=O)(=O)O	L-alpha-amino acids	143.6803301
Monomethyl sulfate|C02704	112.9903296	-1	[M+H]+	JZMJDSHXVKJFKW-UHFFFAOYSA-N	CH4O4S	COS(=O)(=O)O	Sulfuric acid monoesters	130.8673403
Monomethyl sulfate|C02704	94.9797296	-1	[M+H-H2O]+	JZMJDSHXVKJFKW-UHFFFAOYSA-N	CH4O4S	COS(=O)(=O)O	Sulfuric acid monoesters	126.6699572
Monomethyl sulfate|C02704	134.9723296	-1	[M+Na]+	JZMJDSHXVKJFKW-UHFFFAOYSA-N	CH4O4S	COS(=O)(=O)O	Sulfuric acid monoesters	135.9116294
Monomethyl sulfate|C02704	130.0169296	-1	[M+NH4]+	JZMJDSHXVKJFKW-UHFFFAOYSA-N	CH4O4S	COS(=O)(=O)O	Sulfuric acid monoesters	134.7821296
N-(Acetyloxy)benzenamine|C02709	152.0706286	-1	[M+H]+	BJKZXRGDVGYJTP-UHFFFAOYSA-N	C8H9NO2	CC(=O)ONC1=CC=CC=C1	NA	132.2692791
N-(Acetyloxy)benzenamine|C02709	134.0600286	-1	[M+H-H2O]+	BJKZXRGDVGYJTP-UHFFFAOYSA-N	C8H9NO2	CC(=O)ONC1=CC=CC=C1	NA	127.7929995
N-(Acetyloxy)benzenamine|C02709	174.0526286	-1	[M+Na]+	BJKZXRGDVGYJTP-UHFFFAOYSA-N	C8H9NO2	CC(=O)ONC1=CC=CC=C1	NA	137.6471689
N-(Acetyloxy)benzenamine|C02709	169.0972286	-1	[M+NH4]+	BJKZXRGDVGYJTP-UHFFFAOYSA-N	C8H9NO2	CC(=O)ONC1=CC=CC=C1	NA	136.4431198
N-Acetyl-L-leucine|C02710	174.1124935	-1	[M+H]+	WXNXCEHXYPACJF-ZETCQYMHSA-N	C8H15NO3	CC(C)C[C@@H](C(=O)O)NC(=O)C	Leucine and derivatives	140.5307227
N-Acetyl-L-leucine|C02710	156.1018935	-1	[M+H-H2O]+	WXNXCEHXYPACJF-ZETCQYMHSA-N	C8H15NO3	CC(C)C[C@@H](C(=O)O)NC(=O)C	Leucine and derivatives	136.7597179
N-Acetyl-L-leucine|C02710	196.0944935	-1	[M+Na]+	WXNXCEHXYPACJF-ZETCQYMHSA-N	C8H15NO3	CC(C)C[C@@H](C(=O)O)NC(=O)C	Leucine and derivatives	145.04891
N-Acetyl-L-leucine|C02710	191.1390935	-1	[M+NH4]+	WXNXCEHXYPACJF-ZETCQYMHSA-N	C8H15NO3	CC(C)C[C@@H](C(=O)O)NC(=O)C	Leucine and derivatives	144.0385434
N-Acetylmethionine|C02712	192.0689144	-1	[M+H]+	XUYPXLNMDZIRQH-LURJTMIESA-N	C7H13NO3S	CC(=O)N[C@@H](CCSC)C(=O)O	Methionine and derivatives	142.4141055
N-Acetylmethionine|C02712	174.0583144	-1	[M+H-H2O]+	XUYPXLNMDZIRQH-LURJTMIESA-N	C7H13NO3S	CC(=O)N[C@@H](CCSC)C(=O)O	Methionine and derivatives	138.81267
N-Acetylmethionine|C02712	214.0509144	-1	[M+Na]+	XUYPXLNMDZIRQH-LURJTMIESA-N	C7H13NO3S	CC(=O)N[C@@H](CCSC)C(=O)O	Methionine and derivatives	146.7244183
N-Acetylmethionine|C02712	209.0955144	-1	[M+NH4]+	XUYPXLNMDZIRQH-LURJTMIESA-N	C7H13NO3S	CC(=O)N[C@@H](CCSC)C(=O)O	Methionine and derivatives	145.7609961
N-Acetylmuramate|C02713	294.1183667	-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	165.6878064
N-Acetylmuramate|C02713	276.1077667	-1	[M+H-H2O]+	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	162.4982191
N-Acetylmuramate|C02713	316.1003667	-1	[M+Na]+	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	169.4887519
N-Acetylmuramate|C02713	311.1449667	-1	[M+NH4]+	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	168.6407837
N-Acetylputrescine|C02714	131.1179132	-1	[M+H]+	KLZGKIDSEJWEDW-UHFFFAOYSA-N	C6H14N2O	CC(=O)NCCCCN	Carboximidic acids	129.9046727
N-Acetylputrescine|C02714	113.1073132	-1	[M+H-H2O]+	KLZGKIDSEJWEDW-UHFFFAOYSA-N	C6H14N2O	CC(=O)NCCCCN	Carboximidic acids	125.8433346
N-Acetylputrescine|C02714	153.0999132	-1	[M+Na]+	KLZGKIDSEJWEDW-UHFFFAOYSA-N	C6H14N2O	CC(=O)NCCCCN	Carboximidic acids	134.7805201
N-Acetylputrescine|C02714	148.1445132	-1	[M+NH4]+	KLZGKIDSEJWEDW-UHFFFAOYSA-N	C6H14N2O	CC(=O)NCCCCN	Carboximidic acids	133.6892179
N-Feruloyltyramine|C02717	314.1387082	-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	175.5421872
N-Feruloyltyramine|C02717	296.1281082	-1	[M+H-H2O]+	NPNNKDMSXVRADT-WEVVVXLNSA-N	C18H19NO4	COC1=C(C=CC(=C1)/C=C/C(=O)NCCC2=CC=C(C=C2)O)O	Hydroxycinnamic acids and derivatives	172.2111223
N-Feruloyltyramine|C02717	336.1207082	-1	[M+Na]+	NPNNKDMSXVRADT-WEVVVXLNSA-N	C18H19NO4	COC1=C(C=CC(=C1)/C=C/C(=O)NCCC2=CC=C(C=C2)O)O	Hydroxycinnamic acids and derivatives	179.5144717
N-Feruloyltyramine|C02717	331.1653082	-1	[M+NH4]+	NPNNKDMSXVRADT-WEVVVXLNSA-N	C18H19NO4	COC1=C(C=CC(=C1)/C=C/C(=O)NCCC2=CC=C(C=C2)O)O	Hydroxycinnamic acids and derivatives	178.6280077
N-Formiminoglycine|C02718	103.0502275	-1	[M+H]+	LLKCTZRWBHOKFF-UHFFFAOYSA-N	C3H6N2O2	C(C(=O)O)N=CN	Alpha amino acids and derivatives	125.9225088
N-Formiminoglycine|C02718	85.0396275	-1	[M+H-H2O]+	LLKCTZRWBHOKFF-UHFFFAOYSA-N	C3H6N2O2	C(C(=O)O)N=CN	Alpha amino acids and derivatives	121.6545361
N-Formiminoglycine|C02718	125.0322275	-1	[M+Na]+	LLKCTZRWBHOKFF-UHFFFAOYSA-N	C3H6N2O2	C(C(=O)O)N=CN	Alpha amino acids and derivatives	131.0531968
N-Formiminoglycine|C02718	120.0768275	-1	[M+NH4]+	LLKCTZRWBHOKFF-UHFFFAOYSA-N	C3H6N2O2	C(C(=O)O)N=CN	Alpha amino acids and derivatives	129.9041987
Hydroxylaminobenzene|C02720	110.0600639	-1	[M+H]+	CKRZKMFTZCFYGB-UHFFFAOYSA-N	C6H7NO	C1=CC=C(C=C1)NO	N-phenylhydroxylamines	123.7507909
Hydroxylaminobenzene|C02720	92.0494639	-1	[M+H-H2O]+	CKRZKMFTZCFYGB-UHFFFAOYSA-N	C6H7NO	C1=CC=C(C=C1)NO	N-phenylhydroxylamines	118.7994133
Hydroxylaminobenzene|C02720	132.0420639	-1	[M+Na]+	CKRZKMFTZCFYGB-UHFFFAOYSA-N	C6H7NO	C1=CC=C(C=C1)NO	N-phenylhydroxylamines	129.7123306
Hydroxylaminobenzene|C02720	127.0866639	-1	[M+NH4]+	CKRZKMFTZCFYGB-UHFFFAOYSA-N	C6H7NO	C1=CC=C(C=C1)NO	N-phenylhydroxylamines	128.3763581
N-Methyl-L-alanine|C02721	104.0706286	-1	[M+H]+	GDFAOVXKHJXLEI-VKHMYHEASA-N	C4H9NO2	C[C@@H](C(=O)O)NC	Alanine and derivatives	128.095661
N-Methyl-L-alanine|C02721	86.0600286	-1	[M+H-H2O]+	GDFAOVXKHJXLEI-VKHMYHEASA-N	C4H9NO2	C[C@@H](C(=O)O)NC	Alanine and derivatives	123.8529713
N-Methyl-L-alanine|C02721	126.0526286	-1	[M+Na]+	GDFAOVXKHJXLEI-VKHMYHEASA-N	C4H9NO2	C[C@@H](C(=O)O)NC	Alanine and derivatives	133.194973
N-Methyl-L-alanine|C02721	121.0972286	-1	[M+NH4]+	GDFAOVXKHJXLEI-VKHMYHEASA-N	C4H9NO2	C[C@@H](C(=O)O)NC	Alanine and derivatives	132.0530971
N-Methylhexanamide|C02722	130.1226642	-1	[M+H]+	RSPBQSYWXAROOO-UHFFFAOYSA-N	C7H15NO	CCCCCC(=O)NC	N-acyl amines	132.6177064
N-Methylhexanamide|C02722	112.1120642	-1	[M+H-H2O]+	RSPBQSYWXAROOO-UHFFFAOYSA-N	C7H15NO	CCCCCC(=O)NC	N-acyl amines	128.4676597
N-Methylhexanamide|C02722	152.1046642	-1	[M+Na]+	RSPBQSYWXAROOO-UHFFFAOYSA-N	C7H15NO	CCCCCC(=O)NC	N-acyl amines	137.6018399
N-Methylhexanamide|C02722	147.1492642	-1	[M+NH4]+	RSPBQSYWXAROOO-UHFFFAOYSA-N	C7H15NO	CCCCCC(=O)NC	N-acyl amines	136.4861267
N-Methylputrescine|C02723	103.1229986	-1	[M+H]+	RMIVMBYMDISYFZ-UHFFFAOYSA-N	C5H14N2	CNCCCCN	Dialkylamines	125.4537103
N-Methylputrescine|C02723	85.1123986	-1	[M+H-H2O]+	RMIVMBYMDISYFZ-UHFFFAOYSA-N	C5H14N2	CNCCCCN	Dialkylamines	121.1845283
N-Methylputrescine|C02723	125.1049986	-1	[M+Na]+	RMIVMBYMDISYFZ-UHFFFAOYSA-N	C5H14N2	CNCCCCN	Dialkylamines	130.585708
N-Methylputrescine|C02723	120.1495986	-1	[M+NH4]+	RMIVMBYMDISYFZ-UHFFFAOYSA-N	C5H14N2	CNCCCCN	Dialkylamines	129.4364303
N-Methylpyridinium|C02724	95.07297432	-1	[M+H]+	PQBAWAQIRZIWIV-UHFFFAOYSA-N	C6H8N	C[N+]1=CC=CC=C1	N-methylpyridinium compounds	113.9336611
N-Methylpyridinium|C02724	77.06237432	-1	[M+H-H2O]+	PQBAWAQIRZIWIV-UHFFFAOYSA-N	C6H8N	C[N+]1=CC=CC=C1	N-methylpyridinium compounds	108.7134616
N-Methylpyridinium|C02724	117.0549743	-1	[M+Na]+	PQBAWAQIRZIWIV-UHFFFAOYSA-N	C6H8N	C[N+]1=CC=CC=C1	N-methylpyridinium compounds	120.2260847
N-Methylpyridinium|C02724	112.0995743	-1	[M+NH4]+	PQBAWAQIRZIWIV-UHFFFAOYSA-N	C6H8N	C[N+]1=CC=CC=C1	N-methylpyridinium compounds	118.8152598
N3'-Acetylneomycin|C02725	657.3301506	-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	242.1046389
N3'-Acetylneomycin|C02725	639.3195506	-1	[M+H-H2O]+	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	241.5576663
N3'-Acetylneomycin|C02725	679.3121506	-1	[M+Na]+	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	242.6953594
N3'-Acetylneomycin|C02725	674.3567506	-1	[M+NH4]+	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	242.5695503
Phosphoagmatine|C02726	211.0954771	-1	[M+H]+	XRIJEUUBWMQQRI-UHFFFAOYSA-N	C5H15N4O3P	C(CCN=C(N)NP(=O)(O)O)CN	Organic phosphoric acids and derivatives	144.8737256
Phosphoagmatine|C02726	193.0848771	-1	[M+H-H2O]+	XRIJEUUBWMQQRI-UHFFFAOYSA-N	C5H15N4O3P	C(CCN=C(N)NP(=O)(O)O)CN	Organic phosphoric acids and derivatives	141.3447738
Phosphoagmatine|C02726	233.0774771	-1	[M+Na]+	XRIJEUUBWMQQRI-UHFFFAOYSA-N	C5H15N4O3P	C(CCN=C(N)NP(=O)(O)O)CN	Organic phosphoric acids and derivatives	149.094657
Phosphoagmatine|C02726	228.1220771	-1	[M+NH4]+	XRIJEUUBWMQQRI-UHFFFAOYSA-N	C5H15N4O3P	C(CCN=C(N)NP(=O)(O)O)CN	Organic phosphoric acids and derivatives	148.1514691
N6-Acetyl-L-lysine|C02727	189.1233925	-1	[M+H]+	DTERQYGMUDWYAZ-ZETCQYMHSA-N	C8H16N2O3	CC(=O)NCCCC[C@@H](C(=O)O)N	D-alpha-amino acids	142.5273879
N6-Acetyl-L-lysine|C02727	171.1127925	-1	[M+H-H2O]+	DTERQYGMUDWYAZ-ZETCQYMHSA-N	C8H16N2O3	CC(=O)NCCCC[C@@H](C(=O)O)N	D-alpha-amino acids	138.840623
N6-Acetyl-L-lysine|C02727	211.1053925	-1	[M+Na]+	DTERQYGMUDWYAZ-ZETCQYMHSA-N	C8H16N2O3	CC(=O)NCCCC[C@@H](C(=O)O)N	D-alpha-amino acids	146.942019
N6-Acetyl-L-lysine|C02727	206.1499925	-1	[M+NH4]+	DTERQYGMUDWYAZ-ZETCQYMHSA-N	C8H16N2O3	CC(=O)NCCCC[C@@H](C(=O)O)N	D-alpha-amino acids	145.9550655
N6-Methyl-L-lysine|C02728	161.1284779	-1	[M+H]+	PQNASZJZHFPQLE-LURJTMIESA-N	C7H16N2O2	CNCCCC[C@@H](C(=O)O)N	L-alpha-amino acids	137.8058245
N6-Methyl-L-lysine|C02728	143.1178779	-1	[M+H-H2O]+	PQNASZJZHFPQLE-LURJTMIESA-N	C7H16N2O2	CNCCCC[C@@H](C(=O)O)N	L-alpha-amino acids	133.9117163
N6-Methyl-L-lysine|C02728	183.1104779	-1	[M+Na]+	PQNASZJZHFPQLE-LURJTMIESA-N	C7H16N2O2	CNCCCC[C@@H](C(=O)O)N	L-alpha-amino acids	142.4750916
N6-Methyl-L-lysine|C02728	178.1550779	-1	[M+NH4]+	PQNASZJZHFPQLE-LURJTMIESA-N	C7H16N2O2	CNCCCC[C@@H](C(=O)O)N	L-alpha-amino acids	141.4305907
2-Succinylbenzoate|C02730	223.0601235	-1	[M+H]+	YIVWQNVQRXFZJB-UHFFFAOYSA-N	C11H10O5	C1=CC=C(C(=C1)C(=O)CCC(=O)O)C(=O)O	Alkyl-phenylketones	148.13654
2-Succinylbenzoate|C02730	205.0495235	-1	[M+H-H2O]+	YIVWQNVQRXFZJB-UHFFFAOYSA-N	C11H10O5	C1=CC=C(C(=C1)C(=O)CCC(=O)O)C(=O)O	Alkyl-phenylketones	144.2435937
2-Succinylbenzoate|C02730	245.0421235	-1	[M+Na]+	YIVWQNVQRXFZJB-UHFFFAOYSA-N	C11H10O5	C1=CC=C(C(=C1)C(=O)CCC(=O)O)C(=O)O	Alkyl-phenylketones	152.7984778
2-Succinylbenzoate|C02730	240.0867235	-1	[M+NH4]+	YIVWQNVQRXFZJB-UHFFFAOYSA-N	C11H10O5	C1=CC=C(C(=C1)C(=O)CCC(=O)O)C(=O)O	Alkyl-phenylketones	151.7561917
Phenolic phosphate|C02734	175.0154954	-1	[M+H]+	CMPQUABWPXYYSH-UHFFFAOYSA-N	C6H7O4P	C1=CC=C(C=C1)OP(=O)(O)O	Phenyl phosphates	137.1763734
Phenolic phosphate|C02734	157.0048954	-1	[M+H-H2O]+	CMPQUABWPXYYSH-UHFFFAOYSA-N	C6H7O4P	C1=CC=C(C=C1)OP(=O)(O)O	Phenyl phosphates	132.7954222
Phenolic phosphate|C02734	196.9974954	-1	[M+Na]+	CMPQUABWPXYYSH-UHFFFAOYSA-N	C6H7O4P	C1=CC=C(C=C1)OP(=O)(O)O	Phenyl phosphates	142.4361838
Phenolic phosphate|C02734	192.0420954	-1	[M+NH4]+	CMPQUABWPXYYSH-UHFFFAOYSA-N	C6H7O4P	C1=CC=C(C=C1)OP(=O)(O)O	Phenyl phosphates	141.258916
Phenylethanolamine|C02735	138.0913641	-1	[M+H]+	ULSIYEODSMZIPX-UHFFFAOYSA-N	C8H11NO	C1=CC=C(C=C1)C(CN)O	Aralkylamines	130.7068765
Phenylethanolamine|C02735	120.0807641	-1	[M+H-H2O]+	ULSIYEODSMZIPX-UHFFFAOYSA-N	C8H11NO	C1=CC=C(C=C1)C(CN)O	Aralkylamines	126.0675395
Phenylethanolamine|C02735	160.0733641	-1	[M+Na]+	ULSIYEODSMZIPX-UHFFFAOYSA-N	C8H11NO	C1=CC=C(C=C1)C(CN)O	Aralkylamines	136.2847143
Phenylethanolamine|C02735	155.1179641	-1	[M+NH4]+	ULSIYEODSMZIPX-UHFFFAOYSA-N	C8H11NO	C1=CC=C(C=C1)C(CN)O	Aralkylamines	135.0355054
1-(5-Phospho-D-ribosyl)-ATP|C02739	720.0116349	-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	225.6125587
1-(5-Phospho-D-ribosyl)-ATP|C02739	702.0010349	-1	[M+H-H2O]+	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	225.1937862
1-(5-Phospho-D-ribosyl)-ATP|C02739	741.9936349	-1	[M+Na]+	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	226.0416654
1-(5-Phospho-D-ribosyl)-ATP|C02739	737.0382349	-1	[M+NH4]+	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	225.9527743
Photinus luciferin|C02740	281.0049342	-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	158.3313836
Photinus luciferin|C02740	262.9943342	-1	[M+H-H2O]+	IWJYWBVPCGUPLO-BFUDMSGGSA-N	C11H8N2O3S2	C1[C@@H](N/C(=C/2\N=C3C=CC(=O)C=C3S2)/S1)C(=O)O	NA	154.9134202
Photinus luciferin|C02740	302.9869342	-1	[M+Na]+	IWJYWBVPCGUPLO-BFUDMSGGSA-N	C11H8N2O3S2	C1[C@@H](N/C(=C/2\N=C3C=CC(=O)C=C3S2)/S1)C(=O)O	NA	162.4109394
Photinus luciferin|C02740	298.0315342	-1	[M+NH4]+	IWJYWBVPCGUPLO-BFUDMSGGSA-N	C11H8N2O3S2	C1[C@@H](N/C(=C/2\N=C3C=CC(=O)C=C3S2)/S1)C(=O)O	NA	161.5001816
Phosphoribosyl-AMP|C02741	560.0789739	-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	210.5008523
Phosphoribosyl-AMP|C02741	542.0683739	-1	[M+H-H2O]+	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	209.1543589
Phosphoribosyl-AMP|C02741	582.0609739	-1	[M+Na]+	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	212.0538419
Phosphoribosyl-AMP|C02741	577.1055739	-1	[M+NH4]+	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	211.712427
Psychosine sulfate|C02744	542.2993681	-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	234.9110673
Psychosine sulfate|C02744	524.2887681	-1	[M+H-H2O]+	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	233.5837995
Psychosine sulfate|C02744	564.2813681	-1	[M+Na]+	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	236.449716
Psychosine sulfate|C02744	559.3259681	-1	[M+NH4]+	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	236.1106603
Sinapoyltartronate|C02750	327.0710821	-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	173.1466661
Sinapoyltartronate|C02750	309.0604821	-1	[M+H-H2O]+	BILXTXFCLYPNMR-ONEGZZNKSA-N	C14H14O9	COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC(C(=O)O)C(=O)O	Coumaric acids and derivatives	170.0554905
Sinapoyltartronate|C02750	349.0530821	-1	[M+Na]+	BILXTXFCLYPNMR-ONEGZZNKSA-N	C14H14O9	COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC(C(=O)O)C(=O)O	Coumaric acids and derivatives	176.8268446
Sinapoyltartronate|C02750	344.0976821	-1	[M+NH4]+	BILXTXFCLYPNMR-ONEGZZNKSA-N	C14H14O9	COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC(C(=O)O)C(=O)O	Coumaric acids and derivatives	176.0061592
Triacetate lactone|C02752	127.0389941	-1	[M+H]+	NSYSSMYQPLSPOD-UHFFFAOYSA-N	C6H6O3	CC1=CC(=CC(=O)O1)O	Pyranones and derivatives	123.5682023
Triacetate lactone|C02752	109.0283941	-1	[M+H-H2O]+	NSYSSMYQPLSPOD-UHFFFAOYSA-N	C6H6O3	CC1=CC(=CC(=O)O1)O	Pyranones and derivatives	118.6173483
Triacetate lactone|C02752	149.0209941	-1	[M+Na]+	NSYSSMYQPLSPOD-UHFFFAOYSA-N	C6H6O3	CC1=CC(=CC(=O)O1)O	Pyranones and derivatives	129.5279602
Triacetate lactone|C02752	144.0655941	-1	[M+NH4]+	NSYSSMYQPLSPOD-UHFFFAOYSA-N	C6H6O3	CC1=CC(=CC(=O)O1)O	Pyranones and derivatives	128.1924977
alpha-Pinene-oxide|C02759	153.1274153	-1	[M+H]+	NQFUSWIGRKFAHK-KEMUHUQJSA-N	C10H16O	CC1([C@H]2C[C@@H]1C3(C(C2)O3)C)C	Bicyclic monoterpenoids	132.0139662
alpha-Pinene-oxide|C02759	135.1168153	-1	[M+H-H2O]+	NQFUSWIGRKFAHK-KEMUHUQJSA-N	C10H16O	CC1([C@H]2C[C@@H]1C3(C(C2)O3)C)C	Bicyclic monoterpenoids	127.6655606
alpha-Pinene-oxide|C02759	175.1094153	-1	[M+Na]+	NQFUSWIGRKFAHK-KEMUHUQJSA-N	C10H16O	CC1([C@H]2C[C@@H]1C3(C(C2)O3)C)C	Bicyclic monoterpenoids	137.2362088
alpha-Pinene-oxide|C02759	170.1540153	-1	[M+NH4]+	NQFUSWIGRKFAHK-KEMUHUQJSA-N	C10H16O	CC1([C@H]2C[C@@H]1C3(C(C2)O3)C)C	Bicyclic monoterpenoids	136.0672037
2-Hydroxy-3-phenylpropenoate|C02763	165.0546442	-1	[M+H]+	DEDGUGJNLNLJSR-VURMDHGXSA-N	C9H8O3	C1=CC=C(C=C1)/C=C(/C(=O)O)\O	Phenylpyruvic acid derivatives	134.6620688
2-Hydroxy-3-phenylpropenoate|C02763	147.0440442	-1	[M+H-H2O]+	DEDGUGJNLNLJSR-VURMDHGXSA-N	C9H8O3	C1=CC=C(C=C1)/C=C(/C(=O)O)\O	Phenylpyruvic acid derivatives	130.2112409
2-Hydroxy-3-phenylpropenoate|C02763	187.0366442	-1	[M+Na]+	DEDGUGJNLNLJSR-VURMDHGXSA-N	C9H8O3	C1=CC=C(C=C1)/C=C(/C(=O)O)\O	Phenylpyruvic acid derivatives	140.0080339
2-Hydroxy-3-phenylpropenoate|C02763	182.0812442	-1	[M+NH4]+	DEDGUGJNLNLJSR-VURMDHGXSA-N	C9H8O3	C1=CC=C(C=C1)/C=C(/C(=O)O)\O	Phenylpyruvic acid derivatives	138.8112627
1,2-Dihydrosantonin|C02771	249.1485447	-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	157.9205764
1,2-Dihydrosantonin|C02771	231.1379447	-1	[M+H-H2O]+	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	154.221447
1,2-Dihydrosantonin|C02771	271.1305447	-1	[M+Na]+	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	162.3455566
1,2-Dihydrosantonin|C02771	266.1751447	-1	[M+NH4]+	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	161.3567202
10-Hydroxydecanoic acid|C02774	189.1485447	-1	[M+H]+	YJCJVMMDTBEITC-UHFFFAOYSA-N	C10H20O3	C(CCCCC(=O)O)CCCCO	Medium-chain hydroxy acids and derivatives	143.6770832
10-Hydroxydecanoic acid|C02774	171.1379447	-1	[M+H-H2O]+	YJCJVMMDTBEITC-UHFFFAOYSA-N	C10H20O3	C(CCCCC(=O)O)CCCCO	Medium-chain hydroxy acids and derivatives	139.9990753
10-Hydroxydecanoic acid|C02774	211.1305447	-1	[M+Na]+	YJCJVMMDTBEITC-UHFFFAOYSA-N	C10H20O3	C(CCCCC(=O)O)CCCCO	Medium-chain hydroxy acids and derivatives	148.0821088
10-Hydroxydecanoic acid|C02774	206.1751447	-1	[M+NH4]+	YJCJVMMDTBEITC-UHFFFAOYSA-N	C10H20O3	C(CCCCC(=O)O)CCCCO	Medium-chain hydroxy acids and derivatives	147.0972163
2,3-Dihydroxyindole|C02775	150.0549785	-1	[M+H]+	PGNRLPTYNKQQDY-UHFFFAOYSA-N	C8H7NO2	C1=CC=C2C(=C1)C(=C(N2)O)O	Hydroxyindoles	130.5658732
2,3-Dihydroxyindole|C02775	132.0443785	-1	[M+H-H2O]+	PGNRLPTYNKQQDY-UHFFFAOYSA-N	C8H7NO2	C1=CC=C2C(=C1)C(=C(N2)O)O	Hydroxyindoles	125.797229
2,3-Dihydroxyindole|C02775	172.0369785	-1	[M+Na]+	PGNRLPTYNKQQDY-UHFFFAOYSA-N	C8H7NO2	C1=CC=C2C(=C1)C(=C(N2)O)O	Hydroxyindoles	136.3009651
2,3-Dihydroxyindole|C02775	167.0815785	-1	[M+NH4]+	PGNRLPTYNKQQDY-UHFFFAOYSA-N	C8H7NO2	C1=CC=C2C(=C1)C(=C(N2)O)O	Hydroxyindoles	135.0163624
2,5-Dioxopiperazine|C02777	115.0502275	-1	[M+H]+	BXRNXXXXHLBUKK-UHFFFAOYSA-N	C4H6N2O2	C1C(=O)NCC(=O)N1	Alpha amino acids and derivatives	123.7590299
2,5-Dioxopiperazine|C02777	97.0396275	-1	[M+H-H2O]+	BXRNXXXXHLBUKK-UHFFFAOYSA-N	C4H6N2O2	C1C(=O)NCC(=O)N1	Alpha amino acids and derivatives	118.9040119
2,5-Dioxopiperazine|C02777	137.0322275	-1	[M+Na]+	BXRNXXXXHLBUKK-UHFFFAOYSA-N	C4H6N2O2	C1C(=O)NCC(=O)N1	Alpha amino acids and derivatives	129.6028207
2,5-Dioxopiperazine|C02777	132.0768275	-1	[M+NH4]+	BXRNXXXXHLBUKK-UHFFFAOYSA-N	C4H6N2O2	C1C(=O)NCC(=O)N1	Alpha amino acids and derivatives	128.2934037
2-Acetamidofluorene|C02778	224.1070141	-1	[M+H]+	CZIHNRWJTSTCEX-UHFFFAOYSA-N	C15H13NO	CC(=O)NC1=CC2=C(C=C1)C3=CC=CC=C3C2	Fluorenes	150.4021798
2-Acetamidofluorene|C02778	206.0964141	-1	[M+H-H2O]+	CZIHNRWJTSTCEX-UHFFFAOYSA-N	C15H13NO	CC(=O)NC1=CC2=C(C=C1)C3=CC=CC=C3C2	Fluorenes	146.3862302
2-Acetamidofluorene|C02778	246.0890141	-1	[M+Na]+	CZIHNRWJTSTCEX-UHFFFAOYSA-N	C15H13NO	CC(=O)NC1=CC2=C(C=C1)C3=CC=CC=C3C2	Fluorenes	155.2138097
2-Acetamidofluorene|C02778	241.1336141	-1	[M+NH4]+	CZIHNRWJTSTCEX-UHFFFAOYSA-N	C15H13NO	CC(=O)NC1=CC2=C(C=C1)C3=CC=CC=C3C2	Fluorenes	154.1378224
2-Dehydro-D-glucose|C02779	179.0550381	-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	139.2779073
2-Dehydro-D-glucose|C02779	161.0444381	-1	[M+H-H2O]+	FYWIDDXZIOQEQU-KAQMDTKVSA-N	C6H10O6	C([C@@H]1[C@H]([C@@H](C(=O)[C@@H](O1)O)O)O)O	Hexoses	134.954374
2-Dehydro-D-glucose|C02779	201.0370381	-1	[M+Na]+	FYWIDDXZIOQEQU-KAQMDTKVSA-N	C6H10O6	C([C@@H]1[C@H]([C@@H](C(=O)[C@@H](O1)O)O)O)O	Hexoses	144.4672358
2-Dehydro-D-glucose|C02779	196.0816381	-1	[M+NH4]+	FYWIDDXZIOQEQU-KAQMDTKVSA-N	C6H10O6	C([C@@H]1[C@H]([C@@H](C(=O)[C@@H](O1)O)O)O)O	Hexoses	143.3058939
2,5-Didehydro-D-gluconate|C02780	193.0343027	-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	140.6133177
2,5-Didehydro-D-gluconate|C02780	175.0237027	-1	[M+H-H2O]+	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	136.8188519
2,5-Didehydro-D-gluconate|C02780	215.0163027	-1	[M+Na]+	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	145.1588951
2,5-Didehydro-D-gluconate|C02780	210.0609027	-1	[M+NH4]+	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	144.1424727
2-Deoxy-D-gluconate|C02782	181.0706882	-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	141.2217637
2-Deoxy-D-gluconate|C02782	163.0600882	-1	[M+H-H2O]+	PALQXFMLVVWXFD-KODRXGBYSA-N	C6H12O6	C([C@H]([C@@H]([C@@H](CO)O)O)O)C(=O)O	Medium-chain hydroxy acids and derivatives	137.4269254
2-Deoxy-D-gluconate|C02782	203.0526882	-1	[M+Na]+	PALQXFMLVVWXFD-KODRXGBYSA-N	C6H12O6	C([C@H]([C@@H]([C@@H](CO)O)O)O)C(=O)O	Medium-chain hydroxy acids and derivatives	145.7683667
2-Deoxy-D-gluconate|C02782	198.0972882	-1	[M+NH4]+	PALQXFMLVVWXFD-KODRXGBYSA-N	C6H12O6	C([C@H]([C@@H]([C@@H](CO)O)O)O)C(=O)O	Medium-chain hydroxy acids and derivatives	144.7516592
2-Deoxy-L-arabinose|C02783	135.0652089	-1	[M+H]+	ZVQAVWAHRUNNPG-WISUUJSJSA-N	C5H10O4	C1[C@H]([C@H](CO[C@@H]1O)O)O	Oxanes	130.0742926
2-Deoxy-L-arabinose|C02783	117.0546089	-1	[M+H-H2O]+	ZVQAVWAHRUNNPG-WISUUJSJSA-N	C5H10O4	C1[C@H]([C@H](CO[C@@H]1O)O)O	Oxanes	125.3481158
2-Deoxy-L-arabinose|C02783	157.0472089	-1	[M+Na]+	ZVQAVWAHRUNNPG-WISUUJSJSA-N	C5H10O4	C1[C@H]([C@H](CO[C@@H]1O)O)O	Oxanes	135.758485
2-Deoxy-L-arabinose|C02783	152.0918089	-1	[M+NH4]+	ZVQAVWAHRUNNPG-WISUUJSJSA-N	C5H10O4	C1[C@H]([C@H](CO[C@@H]1O)O)O	Oxanes	134.4852675
2-Fluorobenzoyl-CoA|C02784	890.1393022	-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	259.5211438
2-Fluorobenzoyl-CoA|C02784	872.1287022	-1	[M+H-H2O]+	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	259.9436434
2-Fluorobenzoyl-CoA|C02784	912.1213022	-1	[M+Na]+	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	258.9418076
2-Fluorobenzoyl-CoA|C02784	907.1659022	-1	[M+NH4]+	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	259.0784717
3-Hydroxy-vitamin K|C02785	469.3676458	-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	222.1175049
3-Hydroxy-vitamin K|C02785	451.3570458	-1	[M+H-H2O]+	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	220.2524414
3-Hydroxy-vitamin K|C02785	491.3496458	-1	[M+Na]+	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	224.3206014
3-Hydroxy-vitamin K|C02785	486.3942458	-1	[M+NH4]+	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	223.8310003
2-Methylpropanamine|C02787	74.09644944	-1	[M+H]+	KDSNLYIMUZNERS-UHFFFAOYSA-N	C4H11N	CC(C)CN	Monoalkylamines	120.5849079
2-Methylpropanamine|C02787	56.08584944	-1	[M+H-H2O]+	KDSNLYIMUZNERS-UHFFFAOYSA-N	C4H11N	CC(C)CN	Monoalkylamines	116.1300216
2-Methylpropanamine|C02787	96.07844944	-1	[M+Na]+	KDSNLYIMUZNERS-UHFFFAOYSA-N	C4H11N	CC(C)CN	Monoalkylamines	125.9471333
2-Methylpropanamine|C02787	91.12304944	-1	[M+NH4]+	KDSNLYIMUZNERS-UHFFFAOYSA-N	C4H11N	CC(C)CN	Monoalkylamines	124.745618
3,4-Dichloroaniline|C02791	161.9872046	-1	[M+H]+	SDYWXFYBZPNOFX-UHFFFAOYSA-N	C6H5Cl2N	C1=CC(=C(C=C1N)Cl)Cl	Dichlorobenzenes	130.9688296
3,4-Dichloroaniline|C02791	143.9766046	-1	[M+H-H2O]+	SDYWXFYBZPNOFX-UHFFFAOYSA-N	C6H5Cl2N	C1=CC(=C(C=C1N)Cl)Cl	Dichlorobenzenes	126.4094681
3,4-Dichloroaniline|C02791	183.9692046	-1	[M+Na]+	SDYWXFYBZPNOFX-UHFFFAOYSA-N	C6H5Cl2N	C1=CC(=C(C=C1N)Cl)Cl	Dichlorobenzenes	136.4475876
3,4-Dichloroaniline|C02791	179.0138046	-1	[M+NH4]+	SDYWXFYBZPNOFX-UHFFFAOYSA-N	C6H5Cl2N	C1=CC(=C(C=C1N)Cl)Cl	Dichlorobenzenes	135.2208522
3-Fluorobenzoyl-CoA|C02792	890.1393022	-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	259.7315504
3-Fluorobenzoyl-CoA|C02792	872.1287022	-1	[M+H-H2O]+	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	260.1530264
3-Fluorobenzoyl-CoA|C02792	912.1213022	-1	[M+Na]+	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	259.1534798
3-Fluorobenzoyl-CoA|C02792	907.1659022	-1	[M+NH4]+	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	259.289857
2-Hydroxy-vitamin K|C02793	469.3676458	-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	222.1991612
2-Hydroxy-vitamin K|C02793	451.3570458	-1	[M+H-H2O]+	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	220.3371306
2-Hydroxy-vitamin K|C02793	491.3496458	-1	[M+Na]+	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	224.3986122
2-Hydroxy-vitamin K|C02793	486.3942458	-1	[M+NH4]+	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	223.9098275
3-Hydroxykynurenine|C02794	225.087007	-1	[M+H]+	VCKPUUFAIGNJHC-UHFFFAOYSA-N	C10H12N2O4	C1=CC(=C(C(=C1)O)N)C(=O)CC(C(=O)O)N	Alkyl-phenylketones	150.3371503
3-Hydroxykynurenine|C02794	207.076407	-1	[M+H-H2O]+	VCKPUUFAIGNJHC-UHFFFAOYSA-N	C10H12N2O4	C1=CC(=C(C(=C1)O)N)C(=O)CC(C(=O)O)N	Alkyl-phenylketones	146.472944
3-Hydroxykynurenine|C02794	247.069007	-1	[M+Na]+	VCKPUUFAIGNJHC-UHFFFAOYSA-N	C10H12N2O4	C1=CC(=C(C(=C1)O)N)C(=O)CC(C(=O)O)N	Alkyl-phenylketones	154.9637313
3-Hydroxykynurenine|C02794	242.113607	-1	[M+NH4]+	VCKPUUFAIGNJHC-UHFFFAOYSA-N	C10H12N2O4	C1=CC(=C(C(=C1)O)N)C(=O)CC(C(=O)O)N	Alkyl-phenylketones	153.9294418
3-Methyleneoxindole|C02796	146.0600639	-1	[M+H]+	IGXUUWYVUGBMFT-UHFFFAOYSA-N	C9H7NO	C=C1C2=CC=CC=C2NC1=O	Indolines	128.4782998
3-Methyleneoxindole|C02796	128.0494639	-1	[M+H-H2O]+	IGXUUWYVUGBMFT-UHFFFAOYSA-N	C9H7NO	C=C1C2=CC=CC=C2NC1=O	Indolines	123.668572
3-Methyleneoxindole|C02796	168.0420639	-1	[M+Na]+	IGXUUWYVUGBMFT-UHFFFAOYSA-N	C9H7NO	C=C1C2=CC=CC=C2NC1=O	Indolines	134.2640268
3-Methyleneoxindole|C02796	163.0866639	-1	[M+NH4]+	IGXUUWYVUGBMFT-UHFFFAOYSA-N	C9H7NO	C=C1C2=CC=CC=C2NC1=O	Indolines	132.9679632
3-Phosphonopyruvate|C02798	168.9896746	-1	[M+H]+	CHDDAVCOAOFSLD-UHFFFAOYSA-N	C3H5O6P	C(C(=O)C(=O)O)P(=O)(O)O	Alpha-keto acids and derivatives	135.6979251
3-Phosphonopyruvate|C02798	150.9790746	-1	[M+H-H2O]+	CHDDAVCOAOFSLD-UHFFFAOYSA-N	C3H5O6P	C(C(=O)C(=O)O)P(=O)(O)O	Alpha-keto acids and derivatives	131.7809838
3-Phosphonopyruvate|C02798	190.9716746	-1	[M+Na]+	CHDDAVCOAOFSLD-UHFFFAOYSA-N	C3H5O6P	C(C(=O)C(=O)O)P(=O)(O)O	Alpha-keto acids and derivatives	140.3948435
3-Phosphonopyruvate|C02798	186.0162746	-1	[M+NH4]+	CHDDAVCOAOFSLD-UHFFFAOYSA-N	C3H5O6P	C(C(=O)C(=O)O)P(=O)(O)O	Alpha-keto acids and derivatives	139.3441303
4,5-Dioxopentanoate|C02800	131.0339087	-1	[M+H]+	YHUFRVYVNKGICT-UHFFFAOYSA-N	C5H6O4	C(CC(=O)O)C(=O)C=O	Gamma-keto acids and derivatives	129.8430763
4,5-Dioxopentanoate|C02800	113.0233087	-1	[M+H-H2O]+	YHUFRVYVNKGICT-UHFFFAOYSA-N	C5H6O4	C(CC(=O)O)C(=O)C=O	Gamma-keto acids and derivatives	125.6920012
4,5-Dioxopentanoate|C02800	153.0159087	-1	[M+Na]+	YHUFRVYVNKGICT-UHFFFAOYSA-N	C5H6O4	C(CC(=O)O)C(=O)C=O	Gamma-keto acids and derivatives	134.828359
4,5-Dioxopentanoate|C02800	148.0605087	-1	[M+NH4]+	YHUFRVYVNKGICT-UHFFFAOYSA-N	C5H6O4	C(CC(=O)O)C(=O)C=O	Gamma-keto acids and derivatives	133.7123973
4-Aminobutanoyl-CoA|C02801	853.1752732	-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	255.9705216
4-Aminobutanoyl-CoA|C02801	835.1646732	-1	[M+H-H2O]+	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	256.4198531
4-Aminobutanoyl-CoA|C02801	875.1572732	-1	[M+Na]+	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	255.3589032
4-Aminobutanoyl-CoA|C02801	870.2018732	-1	[M+NH4]+	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	255.5028009
4-Fluorobenzoyl-CoA|C02802	890.1393022	-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	259.2053413
4-Fluorobenzoyl-CoA|C02802	872.1287022	-1	[M+H-H2O]+	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	259.6384309
4-Fluorobenzoyl-CoA|C02802	912.1213022	-1	[M+Na]+	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	258.6133964
4-Fluorobenzoyl-CoA|C02802	907.1659022	-1	[M+NH4]+	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	258.7528724
4-Nitroacetophenone|C02803	166.0498931	-1	[M+H]+	YQYGPGKTNQNXMH-UHFFFAOYSA-N	C8H7NO3	CC(=O)C1=CC=C(C=C1)[N+](=O)[O-]	Alkyl-phenylketones	133.2926639
4-Nitroacetophenone|C02803	148.0392931	-1	[M+H-H2O]+	YQYGPGKTNQNXMH-UHFFFAOYSA-N	C8H7NO3	CC(=O)C1=CC=C(C=C1)[N+](=O)[O-]	Alkyl-phenylketones	128.8334681
4-Nitroacetophenone|C02803	188.0318931	-1	[M+Na]+	YQYGPGKTNQNXMH-UHFFFAOYSA-N	C8H7NO3	CC(=O)C1=CC=C(C=C1)[N+](=O)[O-]	Alkyl-phenylketones	138.6488847
4-Nitroacetophenone|C02803	183.0764931	-1	[M+NH4]+	YQYGPGKTNQNXMH-UHFFFAOYSA-N	C8H7NO3	CC(=O)C1=CC=C(C=C1)[N+](=O)[O-]	Alkyl-phenylketones	137.4497975
5-Hydroxypentanoate|C02804	119.0702943	-1	[M+H]+	PHOJOSOUIAQEDH-UHFFFAOYSA-N	C5H10O3	C(CCO)CC(=O)O	Hydroxy fatty acids	127.8177686
5-Hydroxypentanoate|C02804	101.0596943	-1	[M+H-H2O]+	PHOJOSOUIAQEDH-UHFFFAOYSA-N	C5H10O3	C(CCO)CC(=O)O	Hydroxy fatty acids	123.6201199
5-Hydroxypentanoate|C02804	141.0522943	-1	[M+Na]+	PHOJOSOUIAQEDH-UHFFFAOYSA-N	C5H10O3	C(CCO)CC(=O)O	Hydroxy fatty acids	132.8610635
5-Hydroxypentanoate|C02804	136.0968943	-1	[M+NH4]+	PHOJOSOUIAQEDH-UHFFFAOYSA-N	C5H10O3	C(CCO)CC(=O)O	Hydroxy fatty acids	131.7319136
8-Hydroxykaempferol|C02806	303.0499527	-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	167.9927753
8-Hydroxykaempferol|C02806	285.0393527	-1	[M+H-H2O]+	ZDOTZEDNGNPOEW-UHFFFAOYSA-N	C15H10O7	C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O)O)O	Flavonols	164.2886828
8-Hydroxykaempferol|C02806	325.0319527	-1	[M+Na]+	ZDOTZEDNGNPOEW-UHFFFAOYSA-N	C15H10O7	C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O)O)O	Flavonols	172.4201141
8-Hydroxykaempferol|C02806	320.0765527	-1	[M+NH4]+	ZDOTZEDNGNPOEW-UHFFFAOYSA-N	C15H10O7	C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O)O)O	Flavonols	171.4310973
Acenaphthenequinone|C02807	183.0440795	-1	[M+H]+	AFPRJLBZLPBTPZ-UHFFFAOYSA-N	C12H6O2	C1=CC2=C3C(=C1)C(=O)C(=O)C3=CC=C2	Naphthalenes	137.023394
Acenaphthenequinone|C02807	165.0334795	-1	[M+H-H2O]+	AFPRJLBZLPBTPZ-UHFFFAOYSA-N	C12H6O2	C1=CC2=C3C(=C1)C(=O)C(=O)C3=CC=C2	Naphthalenes	132.5678165
Acenaphthenequinone|C02807	205.0260795	-1	[M+Na]+	AFPRJLBZLPBTPZ-UHFFFAOYSA-N	C12H6O2	C1=CC2=C3C(=C1)C(=O)C(=O)C3=CC=C2	Naphthalenes	142.3741893
Acenaphthenequinone|C02807	200.0706795	-1	[M+NH4]+	AFPRJLBZLPBTPZ-UHFFFAOYSA-N	C12H6O2	C1=CC2=C3C(=C1)C(=O)C(=O)C3=CC=C2	Naphthalenes	141.1764207
Acetylblasticidin S|C02808	465.2204808	-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	206.1087332
Acetylblasticidin S|C02808	447.2098808	-1	[M+H-H2O]+	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	204.262937
Acetylblasticidin S|C02808	487.2024808	-1	[M+Na]+	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	208.270803
Acetylblasticidin S|C02808	482.2470808	-1	[M+NH4]+	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	207.7921298
Albendazole S-oxide|C02809	282.0907125	-1	[M+H]+	VXTGHWHFYNYFFV-UHFFFAOYSA-N	C12H15N3O3S	CCCS(=O)C1=CC2=C(C=C1)N=C(N2)NC(=O)OC	Benzimidazoles	163.2546698
Albendazole S-oxide|C02809	264.0801125	-1	[M+H-H2O]+	VXTGHWHFYNYFFV-UHFFFAOYSA-N	C12H15N3O3S	CCCS(=O)C1=CC2=C(C=C1)N=C(N2)NC(=O)OC	Benzimidazoles	159.9883396
Albendazole S-oxide|C02809	304.0727125	-1	[M+Na]+	VXTGHWHFYNYFFV-UHFFFAOYSA-N	C12H15N3O3S	CCCS(=O)C1=CC2=C(C=C1)N=C(N2)NC(=O)OC	Benzimidazoles	167.1494857
Albendazole S-oxide|C02809	299.1173125	-1	[M+NH4]+	VXTGHWHFYNYFFV-UHFFFAOYSA-N	C12H15N3O3S	CCCS(=O)C1=CC2=C(C=C1)N=C(N2)NC(=O)OC	Benzimidazoles	166.280339
Anhydrotetracycline|C02811	427.1500012	-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	198.2396314
Anhydrotetracycline|C02811	409.1394012	-1	[M+H-H2O]+	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	195.7841855
Anhydrotetracycline|C02811	449.1320012	-1	[M+Na]+	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	201.1441582
Anhydrotetracycline|C02811	444.1766012	-1	[M+NH4]+	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	200.498283
Ascorbate 2-sulfate|C02812	256.9962029	-1	[M+H]+	XDBMXUKHMOFBPJ-URVZRBSTSA-N	C6H8O9S	C(C([C@@H]1C(=C(C(=O)O1)OS(=O)(=O)O)O)O)O	Butenolides	153.3850802
Ascorbate 2-sulfate|C02812	238.9856029	-1	[M+H-H2O]+	XDBMXUKHMOFBPJ-URVZRBSTSA-N	C6H8O9S	C(C([C@@H]1C(=C(C(=O)O1)OS(=O)(=O)O)O)O)O	Butenolides	149.7167149
Ascorbate 2-sulfate|C02812	278.9782029	-1	[M+Na]+	XDBMXUKHMOFBPJ-URVZRBSTSA-N	C6H8O9S	C(C([C@@H]1C(=C(C(=O)O1)OS(=O)(=O)O)O)O)O	Butenolides	157.7710346
Ascorbate 2-sulfate|C02812	274.0228029	-1	[M+NH4]+	XDBMXUKHMOFBPJ-URVZRBSTSA-N	C6H8O9S	C(C([C@@H]1C(=C(C(=O)O1)OS(=O)(=O)O)O)O)O	Butenolides	156.7911373
Benzene-1,2,4-triol|C02814	127.0389941	-1	[M+H]+	GGNQRNBDZQJCCN-UHFFFAOYSA-N	C6H6O3	C1=CC(=C(C=C1O)O)O	Hydroxyquinols and derivatives	127.2516831
Benzene-1,2,4-triol|C02814	109.0283941	-1	[M+H-H2O]+	GGNQRNBDZQJCCN-UHFFFAOYSA-N	C6H6O3	C1=CC(=C(C=C1O)O)O	Hydroxyquinols and derivatives	122.4590666
Benzene-1,2,4-triol|C02814	149.0209941	-1	[M+Na]+	GGNQRNBDZQJCCN-UHFFFAOYSA-N	C6H6O3	C1=CC(=C(C=C1O)O)O	Hydroxyquinols and derivatives	133.0177849
Benzene-1,2,4-triol|C02814	144.0655941	-1	[M+NH4]+	GGNQRNBDZQJCCN-UHFFFAOYSA-N	C6H6O3	C1=CC(=C(C=C1O)O)O	Hydroxyquinols and derivatives	131.7260259
Chlordecone alcohol|C02817	488.7063915	-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	166.3949106
Chlordecone alcohol|C02817	470.6957915	-1	[M+H-H2O]+	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	164.6052645
Chlordecone alcohol|C02817	510.6883915	-1	[M+Na]+	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	168.4890515
Chlordecone alcohol|C02817	505.7329915	-1	[M+NH4]+	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	168.0256312
Cortisol 21-acetate|C02821	405.227189	-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	197.9630544
Cortisol 21-acetate|C02821	387.216589	-1	[M+H-H2O]+	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	195.7092422
Cortisol 21-acetate|C02821	427.209189	-1	[M+Na]+	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	200.6256368
Cortisol 21-acetate|C02821	422.253789	-1	[M+NH4]+	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	200.0339024
Cortisol 21-sulfate|C02822	443.1734392	-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	202.1702589
Cortisol 21-sulfate|C02822	425.1628392	-1	[M+H-H2O]+	JOVLCJDINAUYJW-OXPLYMOZSA-N	C21H30O8S	CC12CCC(=O)C=C1CCC3C2C(CC4(C3CC[C@@]4(C(=O)COS(=O)(=O)O)O)C)O	Sulfated steroids	200.1018164
Cortisol 21-sulfate|C02822	465.1554392	-1	[M+Na]+	JOVLCJDINAUYJW-OXPLYMOZSA-N	C21H30O8S	CC12CCC(=O)C=C1CCC3C2C(CC4(C3CC[C@@]4(C(=O)COS(=O)(=O)O)O)C)O	Sulfated steroids	204.6057057
Cortisol 21-sulfate|C02822	460.2000392	-1	[M+NH4]+	JOVLCJDINAUYJW-OXPLYMOZSA-N	C21H30O8S	CC12CCC(=O)C=C1CCC3C2C(CC4(C3CC[C@@]4(C(=O)COS(=O)(=O)O)O)C)O	Sulfated steroids	204.0652538
Cyclohexylsulfamate|C02824	180.0689144	-1	[M+H]+	HCAJEUSONLESMK-UHFFFAOYSA-N	C6H13NO3S	C1CCC(CC1)NS(=O)(=O)O	Cyclamates	139.2858466
Cyclohexylsulfamate|C02824	162.0583144	-1	[M+H-H2O]+	HCAJEUSONLESMK-UHFFFAOYSA-N	C6H13NO3S	C1CCC(CC1)NS(=O)(=O)O	Cyclamates	135.1259002
Cyclohexylsulfamate|C02824	202.0509144	-1	[M+Na]+	HCAJEUSONLESMK-UHFFFAOYSA-N	C6H13NO3S	C1CCC(CC1)NS(=O)(=O)O	Cyclamates	144.2756811
Cyclohexylsulfamate|C02824	197.0955144	-1	[M+NH4]+	HCAJEUSONLESMK-UHFFFAOYSA-N	C6H13NO3S	C1CCC(CC1)NS(=O)(=O)O	Cyclamates	143.1592921
Cypridina luciferin|C02825	406.2350087	-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	197.2719797
Cypridina luciferin|C02825	388.2244087	-1	[M+H-H2O]+	ZWPWSXGBDMGKKS-ZDUSSCGKSA-N	C22H27N7O	CC[C@H](C)C1=NC2=C(NC(=CN2C1=O)C3=CNC4=CC=CC=C43)CCCN=C(N)N	Indoles	194.8652419
Cypridina luciferin|C02825	428.2170087	-1	[M+Na]+	ZWPWSXGBDMGKKS-ZDUSSCGKSA-N	C22H27N7O	CC[C@H](C)C1=NC2=C(NC(=CN2C1=O)C3=CNC4=CC=CC=C43)CCCN=C(N)N	Indoles	200.1175604
Cypridina luciferin|C02825	423.2616087	-1	[M+NH4]+	ZWPWSXGBDMGKKS-ZDUSSCGKSA-N	C22H27N7O	CC[C@H](C)C1=NC2=C(NC(=CN2C1=O)C3=CNC4=CC=CC=C43)CCCN=C(N)N	Indoles	199.4849258
D-Phe-Pro-Arg-CH2Cl|C02828	451.2219168	-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	201.6455587
D-Phe-Pro-Arg-CH2Cl|C02828	433.2113168	-1	[M+H-H2O]+	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	199.8035528
D-Phe-Pro-Arg-CH2Cl|C02828	473.2039168	-1	[M+Na]+	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	203.8034684
D-Phe-Pro-Arg-CH2Cl|C02828	468.2485168	-1	[M+NH4]+	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	203.3256893
Imidazole-4-acetate|C02835	127.0502275	-1	[M+H]+	PRJKNHOMHKJCEJ-UHFFFAOYSA-N	C5H6N2O2	C1=C(NC=N1)CC(=O)O	Imidazolyl carboxylic acids and derivatives	127.3411722
Imidazole-4-acetate|C02835	109.0396275	-1	[M+H-H2O]+	PRJKNHOMHKJCEJ-UHFFFAOYSA-N	C5H6N2O2	C1=C(NC=N1)CC(=O)O	Imidazolyl carboxylic acids and derivatives	122.6659544
Imidazole-4-acetate|C02835	149.0322275	-1	[M+Na]+	PRJKNHOMHKJCEJ-UHFFFAOYSA-N	C5H6N2O2	C1=C(NC=N1)CC(=O)O	Imidazolyl carboxylic acids and derivatives	132.9640002
Imidazole-4-acetate|C02835	144.0768275	-1	[M+NH4]+	PRJKNHOMHKJCEJ-UHFFFAOYSA-N	C5H6N2O2	C1=C(NC=N1)CC(=O)O	Imidazolyl carboxylic acids and derivatives	131.7045359
L-Lysine 1,6-lactam|C02837	129.1022631	-1	[M+H]+	BOWUOGIPSRVRSJ-YFKPBYRVSA-N	C6H12N2O	C1CCNC(=O)[C@H](C1)N	Alpha amino acid amides	126.3440245
L-Lysine 1,6-lactam|C02837	111.0916631	-1	[M+H-H2O]+	BOWUOGIPSRVRSJ-YFKPBYRVSA-N	C6H12N2O	C1CCNC(=O)[C@H](C1)N	Alpha amino acid amides	121.4977063
L-Lysine 1,6-lactam|C02837	151.0842631	-1	[M+Na]+	BOWUOGIPSRVRSJ-YFKPBYRVSA-N	C6H12N2O	C1CCNC(=O)[C@H](C1)N	Alpha amino acid amides	132.1758114
L-Lysine 1,6-lactam|C02837	146.1288631	-1	[M+NH4]+	BOWUOGIPSRVRSJ-YFKPBYRVSA-N	C6H12N2O	C1CCNC(=O)[C@H](C1)N	Alpha amino acid amides	130.8692321
L-Octanoylcarnitine|C02838	288.2169586	-1	[M+H]+	CXTATJFJDMJMIY-CYBMUJFWSA-N	C15H29NO4	CCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	Acyl carnitines	176.5547587
L-Octanoylcarnitine|C02838	270.2063586	-1	[M+H-H2O]+	CXTATJFJDMJMIY-CYBMUJFWSA-N	C15H29NO4	CCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	Acyl carnitines	173.7930194
L-Octanoylcarnitine|C02838	310.1989586	-1	[M+Na]+	CXTATJFJDMJMIY-CYBMUJFWSA-N	C15H29NO4	CCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	Acyl carnitines	179.8395162
L-Octanoylcarnitine|C02838	305.2435586	-1	[M+NH4]+	CXTATJFJDMJMIY-CYBMUJFWSA-N	C15H29NO4	CCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	Acyl carnitines	179.1073276
Methyl ethyl ketone|C02845	73.06481494	-1	[M+H]+	ZWEHNKRNPOVVGH-UHFFFAOYSA-N	C4H8O	CCC(=O)C	Ketones	120.2846605
Methyl ethyl ketone|C02845	55.05421494	-1	[M+H-H2O]+	ZWEHNKRNPOVVGH-UHFFFAOYSA-N	C4H8O	CCC(=O)C	Ketones	115.7230224
Methyl ethyl ketone|C02845	95.04681494	-1	[M+Na]+	ZWEHNKRNPOVVGH-UHFFFAOYSA-N	C4H8O	CCC(=O)C	Ketones	125.7774164
Methyl ethyl ketone|C02845	90.09141494	-1	[M+NH4]+	ZWEHNKRNPOVVGH-UHFFFAOYSA-N	C4H8O	CCC(=O)C	Ketones	124.5464547
N,N-Dimethylaniline|C02846	122.0964494	-1	[M+H]+	JLTDJTHDQAWBAV-UHFFFAOYSA-N	C8H11N	CN(C)C1=CC=CC=C1	Dialkylarylamines	122.9584837
N,N-Dimethylaniline|C02846	104.0858494	-1	[M+H-H2O]+	JLTDJTHDQAWBAV-UHFFFAOYSA-N	C8H11N	CN(C)C1=CC=CC=C1	Dialkylarylamines	118.1229374
N,N-Dimethylaniline|C02846	144.0784494	-1	[M+Na]+	JLTDJTHDQAWBAV-UHFFFAOYSA-N	C8H11N	CN(C)C1=CC=CC=C1	Dialkylarylamines	128.7779596
N,N-Dimethylaniline|C02846	139.1230494	-1	[M+NH4]+	JLTDJTHDQAWBAV-UHFFFAOYSA-N	C8H11N	CN(C)C1=CC=CC=C1	Dialkylarylamines	127.4740755
N-Ethylglycocyamine|C02852	208.1179728	-1	[M+H]+	CTNBESGEKMCKRZ-LXGUWJNJSA-N	C8H17NO5	CCN=C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O	Hexoses	148.9592878
N-Ethylglycocyamine|C02852	190.1073728	-1	[M+H-H2O]+	CTNBESGEKMCKRZ-LXGUWJNJSA-N	C8H17NO5	CCN=C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O	Hexoses	145.3912457
N-Ethylglycocyamine|C02852	230.0999728	-1	[M+Na]+	CTNBESGEKMCKRZ-LXGUWJNJSA-N	C8H17NO5	CCN=C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O	Hexoses	153.2274794
N-Ethylglycocyamine|C02852	225.1445728	-1	[M+NH4]+	CTNBESGEKMCKRZ-LXGUWJNJSA-N	C8H17NO5	CCN=C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O	Hexoses	152.2736816
N-Furfurylformamide|C02854	126.0549785	-1	[M+H]+	RAZUCHVCRRKTKX-UHFFFAOYSA-N	C6H7NO2	C1=COC(=C1)CNC=O	NA	126.3835546
N-Furfurylformamide|C02854	108.0443785	-1	[M+H-H2O]+	RAZUCHVCRRKTKX-UHFFFAOYSA-N	C6H7NO2	C1=COC(=C1)CNC=O	NA	121.657525
N-Furfurylformamide|C02854	148.0369785	-1	[M+Na]+	RAZUCHVCRRKTKX-UHFFFAOYSA-N	C6H7NO2	C1=COC(=C1)CNC=O	NA	132.0685451
N-Furfurylformamide|C02854	143.0815785	-1	[M+NH4]+	RAZUCHVCRRKTKX-UHFFFAOYSA-N	C6H7NO2	C1=COC(=C1)CNC=O	NA	130.7950544
N-Phospho-D-lombricine|C02855	351.0465515	-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	170.1776437
N-Phospho-D-lombricine|C02855	333.0359515	-1	[M+H-H2O]+	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	167.6029541
N-Phospho-D-lombricine|C02855	373.0285515	-1	[M+Na]+	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	173.2295213
N-Phospho-D-lombricine|C02855	368.0731515	-1	[M+NH4]+	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	172.5502635
N3'-Acetylapramycin|C02856	582.2981222	-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	232.7213
N3'-Acetylapramycin|C02856	564.2875222	-1	[M+H-H2O]+	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	231.6871121
N3'-Acetylapramycin|C02856	604.2801222	-1	[M+Na]+	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	233.8994212
N3'-Acetylapramycin|C02856	599.3247222	-1	[M+NH4]+	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	233.6419018
O-Butanoylcarnitine|C02862	232.1543583	-1	[M+H]+	QWYFHHGCZUCMBN-UHFFFAOYSA-N	C11H21NO4	CCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	Acyl carnitines	156.0085534
O-Butanoylcarnitine|C02862	214.1437583	-1	[M+H-H2O]+	QWYFHHGCZUCMBN-UHFFFAOYSA-N	C11H21NO4	CCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	Acyl carnitines	152.8485991
O-Butanoylcarnitine|C02862	254.1363583	-1	[M+Na]+	QWYFHHGCZUCMBN-UHFFFAOYSA-N	C11H21NO4	CCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	Acyl carnitines	159.7793757
O-Butanoylcarnitine|C02862	249.1809583	-1	[M+NH4]+	QWYFHHGCZUCMBN-UHFFFAOYSA-N	C11H21NO4	CCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	Acyl carnitines	158.937622
O-Demethylpuromycin|C02864	458.2146672	-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	208.6772883
O-Demethylpuromycin|C02864	440.2040672	-1	[M+H-H2O]+	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	206.6580887
O-Demethylpuromycin|C02864	480.1966672	-1	[M+Na]+	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	211.0498295
O-Demethylpuromycin|C02864	475.2412672	-1	[M+NH4]+	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	210.5238258
Lecanoric acid|C02868	319.0812529	-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	171.9306578
Lecanoric acid|C02868	301.0706529	-1	[M+H-H2O]+	HEMSJKZDHNSSEW-UHFFFAOYSA-N	C16H14O7	CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)O)O)O)O	Depsides and depsidones	168.7031986
Lecanoric acid|C02868	341.0632529	-1	[M+Na]+	HEMSJKZDHNSSEW-UHFFFAOYSA-N	C16H14O7	CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)O)O)O)O	Depsides and depsidones	175.7762758
Lecanoric acid|C02868	336.1078529	-1	[M+NH4]+	HEMSJKZDHNSSEW-UHFFFAOYSA-N	C16H14O7	CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)O)O)O)O	Depsides and depsidones	174.9183846
Propanoyl phosphate|C02876	155.01041	-1	[M+H]+	FMNMEQSRDWIBFO-UHFFFAOYSA-N	C3H7O5P	CCC(=O)OP(=O)(O)O	Acyl monophosphates	136.000359
Propanoyl phosphate|C02876	136.99981	-1	[M+H-H2O]+	FMNMEQSRDWIBFO-UHFFFAOYSA-N	C3H7O5P	CCC(=O)OP(=O)(O)O	Acyl monophosphates	131.9645658
Propanoyl phosphate|C02876	176.99241	-1	[M+Na]+	FMNMEQSRDWIBFO-UHFFFAOYSA-N	C3H7O5P	CCC(=O)OP(=O)(O)O	Acyl monophosphates	140.843183
Propanoyl phosphate|C02876	172.03701	-1	[M+NH4]+	FMNMEQSRDWIBFO-UHFFFAOYSA-N	C3H7O5P	CCC(=O)OP(=O)(O)O	Acyl monophosphates	139.7595004
Protoaphin aglucone|C02879	565.1704619	-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	228.2794568
Protoaphin aglucone|C02879	547.1598619	-1	[M+H-H2O]+	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	226.7842639
Protoaphin aglucone|C02879	587.1524619	-1	[M+Na]+	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	230.0166232
Protoaphin aglucone|C02879	582.1970619	-1	[M+NH4]+	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	229.6334342
Protochlorophyllide|C02880	613.2296121	-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	242.0753951
Protochlorophyllide|C02880	595.2190121	-1	[M+H-H2O]+	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	240.5428598
Protochlorophyllide|C02880	635.2116121	-1	[M+Na]+	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	243.8638616
Protochlorophyllide|C02880	630.2562121	-1	[M+NH4]+	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	243.4685575
Ribose triphosphate|C02884	390.9591151	-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	176.8909951
Ribose triphosphate|C02884	372.9485151	-1	[M+H-H2O]+	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	174.2580522
Ribose triphosphate|C02884	412.9411151	-1	[M+Na]+	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	180.0101938
Ribose triphosphate|C02884	407.9857151	-1	[M+NH4]+	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	179.3161202
S-Hexyl-glutathione|C02886	392.1850069	-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	191.0679465
S-Hexyl-glutathione|C02886	374.1744069	-1	[M+H-H2O]+	HXJDWCWJDCOHDG-RYUDHWBXSA-N	C16H29N3O6S	CCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N	Oligopeptides	189.0354702
S-Hexyl-glutathione|C02886	414.1670069	-1	[M+Na]+	HXJDWCWJDCOHDG-RYUDHWBXSA-N	C16H29N3O6S	CCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N	Oligopeptides	193.4606454
S-Hexyl-glutathione|C02886	409.2116069	-1	[M+NH4]+	HXJDWCWJDCOHDG-RYUDHWBXSA-N	C16H29N3O6S	CCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N	Oligopeptides	192.9297232
Sinapoyl malate|C02887	341.0867322	-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	177.0248859
Sinapoyl malate|C02887	323.0761322	-1	[M+H-H2O]+	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	174.099705
Sinapoyl malate|C02887	363.0687322	-1	[M+Na]+	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	180.5025619
Sinapoyl malate|C02887	358.1133322	-1	[M+NH4]+	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	179.7275132
Sorbose 1-phosphate|C02888	261.0370187	-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	154.4508418
Sorbose 1-phosphate|C02888	243.0264187	-1	[M+H-H2O]+	ZKLLSNQJRLJIGT-OTWZMJIISA-N	C6H13O9P	C([C@@H]([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)O)O	Monosaccharide phosphates	151.1394893
Sorbose 1-phosphate|C02888	283.0190187	-1	[M+Na]+	ZKLLSNQJRLJIGT-OTWZMJIISA-N	C6H13O9P	C([C@@H]([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)O)O	Monosaccharide phosphates	158.4034101
Sorbose 1-phosphate|C02888	278.0636187	-1	[M+NH4]+	ZKLLSNQJRLJIGT-OTWZMJIISA-N	C6H13O9P	C([C@@H]([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)O)O	Monosaccharide phosphates	157.5209782
Tetrahydropalmatine|C02890	356.1856585	-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	187.1276943
Tetrahydropalmatine|C02890	338.1750585	-1	[M+H-H2O]+	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	184.1236332
Tetrahydropalmatine|C02890	378.1676585	-1	[M+Na]+	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	190.7029364
Tetrahydropalmatine|C02890	373.2122585	-1	[M+NH4]+	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	189.9057692
Thiamine acetic acid|C02892	280.0988718	-1	[M+H]+	QNGQHEBFAUOYHC-UHFFFAOYSA-O	C12H15N4O2S	CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CC(=O)O	Thiamines	161.3594138
Thiamine acetic acid|C02892	262.0882718	-1	[M+H-H2O]+	QNGQHEBFAUOYHC-UHFFFAOYSA-O	C12H15N4O2S	CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CC(=O)O	Thiamines	157.9898848
Thiamine acetic acid|C02892	302.0808718	-1	[M+Na]+	QNGQHEBFAUOYHC-UHFFFAOYSA-O	C12H15N4O2S	CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CC(=O)O	Thiamines	165.3802461
Thiamine acetic acid|C02892	297.1254718	-1	[M+NH4]+	QNGQHEBFAUOYHC-UHFFFAOYSA-O	C12H15N4O2S	CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CC(=O)O	Thiamines	164.4826876
Unsaturated alcohol|C02893	101.0961151	-1	[M+H]+	ACIAHEMYLLBZOI-ZZXKWVIFSA-N	C6H12O	CC/C(=C\C)/CO	Primary alcohols	125.4587514
Unsaturated alcohol|C02893	83.0855151	-1	[M+H-H2O]+	ACIAHEMYLLBZOI-ZZXKWVIFSA-N	C6H12O	CC/C(=C\C)/CO	Primary alcohols	121.0372362
Unsaturated alcohol|C02893	123.0781151	-1	[M+Na]+	ACIAHEMYLLBZOI-ZZXKWVIFSA-N	C6H12O	CC/C(=C\C)/CO	Primary alcohols	130.7771122
Unsaturated alcohol|C02893	118.1227151	-1	[M+NH4]+	ACIAHEMYLLBZOI-ZZXKWVIFSA-N	C6H12O	CC/C(=C\C)/CO	Primary alcohols	129.5857834
Watasenia luciferin|C02894	584.0792214	-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	225.1650646
Watasenia luciferin|C02894	566.0686214	-1	[M+H-H2O]+	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	223.8253462
Watasenia luciferin|C02894	606.0612214	-1	[M+Na]+	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	226.7107689
Watasenia luciferin|C02894	601.1058214	-1	[M+NH4]+	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	226.3709006
beta-Cyclopiazonate|C02899	339.1703427	-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	183.6785634
beta-Cyclopiazonate|C02899	321.1597427	-1	[M+H-H2O]+	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	180.5036665
beta-Cyclopiazonate|C02899	361.1523427	-1	[M+Na]+	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	187.4617814
beta-Cyclopiazonate|C02899	356.1969427	-1	[M+NH4]+	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	186.6177857
p-Menthane-3,8-diol|C02904	173.15363	-1	[M+H]+	LMXFTMYMHGYJEI-IWSPIJDZSA-N	C10H20O2	C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)(C)O	Menthane monoterpenoids	139.6471645
p-Menthane-3,8-diol|C02904	155.14303	-1	[M+H-H2O]+	LMXFTMYMHGYJEI-IWSPIJDZSA-N	C10H20O2	C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)(C)O	Menthane monoterpenoids	135.4569458
p-Menthane-3,8-diol|C02904	195.13563	-1	[M+Na]+	LMXFTMYMHGYJEI-IWSPIJDZSA-N	C10H20O2	C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)(C)O	Menthane monoterpenoids	144.6749966
p-Menthane-3,8-diol|C02904	190.18023	-1	[M+NH4]+	LMXFTMYMHGYJEI-IWSPIJDZSA-N	C10H20O2	C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)(C)O	Menthane monoterpenoids	143.5499415
Dihydromyricetin|C02906	321.0605174	-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	173.6218177
Dihydromyricetin|C02906	303.0499174	-1	[M+H-H2O]+	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	170.1418454
Dihydromyricetin|C02906	343.0425174	-1	[M+Na]+	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	177.7751495
Dihydromyricetin|C02906	338.0871174	-1	[M+NH4]+	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	176.8479412
(2-Naphthyl)methanol|C02909	159.080465	-1	[M+H]+	MFGWMAAZYZSWMY-UHFFFAOYSA-N	C11H10O	C1=CC=C2C=C(C=CC2=C1)CO	Naphthalenes	133.0988997
(2-Naphthyl)methanol|C02909	141.069865	-1	[M+H-H2O]+	MFGWMAAZYZSWMY-UHFFFAOYSA-N	C11H10O	C1=CC=C2C=C(C=CC2=C1)CO	Naphthalenes	128.448864
(2-Naphthyl)methanol|C02909	181.062465	-1	[M+Na]+	MFGWMAAZYZSWMY-UHFFFAOYSA-N	C11H10O	C1=CC=C2C=C(C=CC2=C1)CO	Naphthalenes	138.6884796
(2-Naphthyl)methanol|C02909	176.107065	-1	[M+NH4]+	MFGWMAAZYZSWMY-UHFFFAOYSA-N	C11H10O	C1=CC=C2C=C(C=CC2=C1)CO	Naphthalenes	137.4367485
(S)-2-O-Sulfolactate|C02914	170.995809	-1	[M+H]+	CSRZVBCXQYEYKY-REOHCLBHSA-N	C3H6O6S	C[C@@H](C(=O)O)OS(=O)(=O)O	Sulfuric acid monoesters	138.3226895
(S)-2-O-Sulfolactate|C02914	152.985209	-1	[M+H-H2O]+	CSRZVBCXQYEYKY-REOHCLBHSA-N	C3H6O6S	C[C@@H](C(=O)O)OS(=O)(=O)O	Sulfuric acid monoesters	134.4213328
(S)-2-O-Sulfolactate|C02914	192.977809	-1	[M+Na]+	CSRZVBCXQYEYKY-REOHCLBHSA-N	C3H6O6S	C[C@@H](C(=O)O)OS(=O)(=O)O	Sulfuric acid monoesters	143.0002473
(S)-2-O-Sulfolactate|C02914	188.022409	-1	[M+NH4]+	CSRZVBCXQYEYKY-REOHCLBHSA-N	C3H6O6S	C[C@@H](C(=O)O)OS(=O)(=O)O	Sulfuric acid monoesters	141.9539307
(S)-cis-N-Methylcanadine|C02915	355.1778334	-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	185.069386
(S)-cis-N-Methylcanadine|C02915	337.1672334	-1	[M+H-H2O]+	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	182.1741635
(S)-cis-N-Methylcanadine|C02915	377.1598334	-1	[M+Na]+	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	188.5129999
(S)-cis-N-Methylcanadine|C02915	372.2044334	-1	[M+NH4]+	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	187.7453876
(S)-Norlaudanosoline|C02916	288.1230582	-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	168.7901196
(S)-Norlaudanosoline|C02916	270.1124582	-1	[M+H-H2O]+	ABXZOXDTHTTZJW-LBPRGKRZSA-N	C16H17NO4	C1CN[C@H](C2=CC(=C(C=C21)O)O)CC3=CC(=C(C=C3)O)O	Benzylisoquinolines	165.2022887
(S)-Norlaudanosoline|C02916	310.1050582	-1	[M+Na]+	ABXZOXDTHTTZJW-LBPRGKRZSA-N	C16H17NO4	C1CN[C@H](C2=CC(=C(C=C21)O)O)CC3=CC(=C(C=C3)O)O	Benzylisoquinolines	173.0765416
(S)-Norlaudanosoline|C02916	305.1496582	-1	[M+NH4]+	ABXZOXDTHTTZJW-LBPRGKRZSA-N	C16H17NO4	C1CN[C@H](C2=CC(=C(C=C21)O)O)CC3=CC(=C(C=C3)O)O	Benzylisoquinolines	172.1191964
1-Methylnicotinamide|C02918	138.078788	-1	[M+H]+	LDHMAVIPBRSVRG-UHFFFAOYSA-O	C7H9N2O	C[N+]1=CC=CC(=C1)C(=O)N	Nicotinamides	126.0325918
1-Methylnicotinamide|C02918	120.068188	-1	[M+H-H2O]+	LDHMAVIPBRSVRG-UHFFFAOYSA-O	C7H9N2O	C[N+]1=CC=CC(=C1)C(=O)N	Nicotinamides	121.3449312
1-Methylnicotinamide|C02918	160.060788	-1	[M+Na]+	LDHMAVIPBRSVRG-UHFFFAOYSA-O	C7H9N2O	C[N+]1=CC=CC(=C1)C(=O)N	Nicotinamides	131.6700213
1-Methylnicotinamide|C02918	155.105388	-1	[M+NH4]+	LDHMAVIPBRSVRG-UHFFFAOYSA-O	C7H9N2O	C[N+]1=CC=CC(=C1)C(=O)N	Nicotinamides	130.4073207
4-O-beta-D-Glucosyl-sinapate|C02919	387.1285971	-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	190.1917582
4-O-beta-D-Glucosyl-sinapate|C02919	369.1179971	-1	[M+H-H2O]+	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	187.5384999
4-O-beta-D-Glucosyl-sinapate|C02919	409.1105971	-1	[M+Na]+	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	193.3361552
4-O-beta-D-Glucosyl-sinapate|C02919	404.1551971	-1	[M+NH4]+	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	192.6363627
2'-Hydroxyformononetin|C02920	285.0757736	-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	165.084735
2'-Hydroxyformononetin|C02920	267.0651736	-1	[M+H-H2O]+	XKHHKXCBFHUOHM-UHFFFAOYSA-N	C16H12O5	COC1=CC(=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O	4'-O-methylisoflavones	161.3044245
2'-Hydroxyformononetin|C02920	307.0577736	-1	[M+Na]+	XKHHKXCBFHUOHM-UHFFFAOYSA-N	C16H12O5	COC1=CC(=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O	4'-O-methylisoflavones	169.6059139
2'-Hydroxyformononetin|C02920	302.1023736	-1	[M+NH4]+	XKHHKXCBFHUOHM-UHFFFAOYSA-N	C16H12O5	COC1=CC(=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O	4'-O-methylisoflavones	168.5956672
2'-Hydroxyisoflavone|C02921	239.0702943	-1	[M+H]+	SZYDLZMCCKYZBP-UHFFFAOYSA-N	C15H10O3	C1=CC=C(C(=C1)C2=COC3=CC=CC=C3C2=O)O	NA	152.837057
2'-Hydroxyisoflavone|C02921	221.0596943	-1	[M+H-H2O]+	SZYDLZMCCKYZBP-UHFFFAOYSA-N	C15H10O3	C1=CC=C(C(=C1)C2=COC3=CC=CC=C3C2=O)O	NA	148.6343112
2'-Hydroxyisoflavone|C02921	261.0522943	-1	[M+Na]+	SZYDLZMCCKYZBP-UHFFFAOYSA-N	C15H10O3	C1=CC=C(C(=C1)C2=COC3=CC=CC=C3C2=O)O	NA	157.8760006
2'-Hydroxyisoflavone|C02921	256.0968943	-1	[M+NH4]+	SZYDLZMCCKYZBP-UHFFFAOYSA-N	C15H10O3	C1=CC=C(C(=C1)C2=COC3=CC=CC=C3C2=O)O	NA	156.748837
2'-O-Methyllicodione|C02922	287.0914237	-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	166.6912831
2'-O-Methyllicodione|C02922	269.0808237	-1	[M+H-H2O]+	DMOSJPZKOKLUKK-UHFFFAOYSA-N	C16H14O5	COC1=C(C=CC(=C1)O)C(=O)CC(=O)C2=CC=C(C=C2)O	Retro-dihydrochalcones	162.9303104
2'-O-Methyllicodione|C02922	309.0734237	-1	[M+Na]+	DMOSJPZKOKLUKK-UHFFFAOYSA-N	C16H14O5	COC1=C(C=CC(=C1)O)C(=O)CC(=O)C2=CC=C(C=C2)O	Retro-dihydrochalcones	171.188848
2'-O-Methyllicodione|C02922	304.1180237	-1	[M+NH4]+	DMOSJPZKOKLUKK-UHFFFAOYSA-N	C16H14O5	COC1=C(C=CC(=C1)O)C(=O)CC(=O)C2=CC=C(C=C2)O	Retro-dihydrochalcones	170.1839252
2,3-Dihydroxytoluene|C02923	125.0597296	-1	[M+H]+	PGSWEKYNAOWQDF-UHFFFAOYSA-N	C7H8O2	CC1=C(C(=CC=C1)O)O	Catechols	124.228542
2,3-Dihydroxytoluene|C02923	107.0491296	-1	[M+H-H2O]+	PGSWEKYNAOWQDF-UHFFFAOYSA-N	C7H8O2	CC1=C(C(=CC=C1)O)O	Catechols	119.348957
2,3-Dihydroxytoluene|C02923	147.0417296	-1	[M+Na]+	PGSWEKYNAOWQDF-UHFFFAOYSA-N	C7H8O2	CC1=C(C(=CC=C1)O)O	Catechols	130.1012352
2,3-Dihydroxytoluene|C02923	142.0863296	-1	[M+NH4]+	PGSWEKYNAOWQDF-UHFFFAOYSA-N	C7H8O2	CC1=C(C(=CC=C1)O)O	Catechols	128.7854062
Dimercaprol|C02924	125.0089569	-1	[M+H]+	WQABCVAJNWAXTE-UHFFFAOYSA-N	C3H8OS2	C(C(CS)S)O	Alkylthiols	128.8239286
Dimercaprol|C02924	106.9983569	-1	[M+H-H2O]+	WQABCVAJNWAXTE-UHFFFAOYSA-N	C3H8OS2	C(C(CS)S)O	Alkylthiols	124.7301725
Dimercaprol|C02924	146.9909569	-1	[M+Na]+	WQABCVAJNWAXTE-UHFFFAOYSA-N	C3H8OS2	C(C(CS)S)O	Alkylthiols	133.7405391
Dimercaprol|C02924	142.0355569	-1	[M+NH4]+	WQABCVAJNWAXTE-UHFFFAOYSA-N	C3H8OS2	C(C(CS)S)O	Alkylthiols	132.6399342
Homoserine lactone|C02926	102.0549785	-1	[M+H]+	QJPWUUJVYOJNMH-UHFFFAOYSA-N	C4H7NO2	C1COC(=O)C1N	Alpha amino acid esters	121.8054104
Homoserine lactone|C02926	84.0443785	-1	[M+H-H2O]+	QJPWUUJVYOJNMH-UHFFFAOYSA-N	C4H7NO2	C1COC(=O)C1N	Alpha amino acid esters	116.8073511
Homoserine lactone|C02926	124.0369785	-1	[M+Na]+	QJPWUUJVYOJNMH-UHFFFAOYSA-N	C4H7NO2	C1COC(=O)C1N	Alpha amino acid esters	127.8250223
Homoserine lactone|C02926	119.0815785	-1	[M+NH4]+	QJPWUUJVYOJNMH-UHFFFAOYSA-N	C4H7NO2	C1COC(=O)C1N	Alpha amino acid esters	126.4758548
2-Caffeoylisocitrate|C02927	355.0659968	-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	176.3428011
2-Caffeoylisocitrate|C02927	337.0553968	-1	[M+H-H2O]+	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	173.5966974
2-Caffeoylisocitrate|C02927	377.0479968	-1	[M+Na]+	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	179.6019829
2-Caffeoylisocitrate|C02927	372.0925968	-1	[M+NH4]+	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	178.8761783
2-Dehydro-D-xylonate|C02928	165.039388	-1	[M+H]+	NKOHBIIOWAKHMF-GBXIJSLDSA-N	C5H8O6	C([C@H]([C@@H](C(=O)C(=O)O)O)O)O	Sugar acids and derivatives	136.6526212
2-Dehydro-D-xylonate|C02928	147.028788	-1	[M+H-H2O]+	NKOHBIIOWAKHMF-GBXIJSLDSA-N	C5H8O6	C([C@H]([C@@H](C(=O)C(=O)O)O)O)O	Sugar acids and derivatives	132.7101254
2-Dehydro-D-xylonate|C02928	187.021388	-1	[M+Na]+	NKOHBIIOWAKHMF-GBXIJSLDSA-N	C5H8O6	C([C@H]([C@@H](C(=O)C(=O)O)O)O)O	Sugar acids and derivatives	141.3805665
2-Dehydro-D-xylonate|C02928	182.065988	-1	[M+NH4]+	NKOHBIIOWAKHMF-GBXIJSLDSA-N	C5H8O6	C([C@H]([C@@H](C(=O)C(=O)O)O)O)O	Sugar acids and derivatives	140.3228752
2-Methyleneglutarate|C02930	145.0495588	-1	[M+H]+	CWNNYYIZGGDCHS-UHFFFAOYSA-N	C6H8O4	C=C(CCC(=O)O)C(=O)O	Branched fatty acids	133.5203267
2-Methyleneglutarate|C02930	127.0389588	-1	[M+H-H2O]+	CWNNYYIZGGDCHS-UHFFFAOYSA-N	C6H8O4	C=C(CCC(=O)O)C(=O)O	Branched fatty acids	129.4522704
2-Methyleneglutarate|C02930	167.0315588	-1	[M+Na]+	CWNNYYIZGGDCHS-UHFFFAOYSA-N	C6H8O4	C=C(CCC(=O)O)C(=O)O	Branched fatty acids	138.4030265
2-Methyleneglutarate|C02930	162.0761588	-1	[M+NH4]+	CWNNYYIZGGDCHS-UHFFFAOYSA-N	C6H8O4	C=C(CCC(=O)O)C(=O)O	Branched fatty acids	137.310308
3,4-Dihydroxypyridine|C02932	112.0393284	-1	[M+H]+	ZCUUVWCJGRQCMZ-UHFFFAOYSA-N	C5H5NO2	C1=CNC=C(C1=O)O	Hydroxypyridines	122.344151
3,4-Dihydroxypyridine|C02932	94.0287284	-1	[M+H-H2O]+	ZCUUVWCJGRQCMZ-UHFFFAOYSA-N	C5H5NO2	C1=CNC=C(C1=O)O	Hydroxypyridines	117.2917744
3,4-Dihydroxypyridine|C02932	134.0213284	-1	[M+Na]+	ZCUUVWCJGRQCMZ-UHFFFAOYSA-N	C5H5NO2	C1=CNC=C(C1=O)O	Hydroxypyridines	128.4291926
3,4-Dihydroxypyridine|C02932	129.0659284	-1	[M+NH4]+	ZCUUVWCJGRQCMZ-UHFFFAOYSA-N	C5H5NO2	C1=CNC=C(C1=O)O	Hydroxypyridines	127.0653586
3,5-Dichlorocatechol|C02933	178.9661348	-1	[M+H]+	XSXYVLIPQMXCBV-UHFFFAOYSA-N	C6H4Cl2O2	C1=C(C=C(C(=C1Cl)O)O)Cl	4-chlorocatechols	133.7676729
3,5-Dichlorocatechol|C02933	160.9555348	-1	[M+H-H2O]+	XSXYVLIPQMXCBV-UHFFFAOYSA-N	C6H4Cl2O2	C1=C(C=C(C(=C1Cl)O)O)Cl	4-chlorocatechols	129.3514166
3,5-Dichlorocatechol|C02933	200.9481348	-1	[M+Na]+	XSXYVLIPQMXCBV-UHFFFAOYSA-N	C6H4Cl2O2	C1=C(C=C(C(=C1Cl)O)O)Cl	4-chlorocatechols	139.0705202
3,5-Dichlorocatechol|C02933	195.9927348	-1	[M+NH4]+	XSXYVLIPQMXCBV-UHFFFAOYSA-N	C6H4Cl2O2	C1=C(C=C(C(=C1Cl)O)O)Cl	4-chlorocatechols	137.8835562
3-Dehydrosphinganine|C02934	300.2897297	-1	[M+H]+	KBUNOSOGGAARKZ-KRWDZBQOSA-N	C18H37NO2	CCCCCCCCCCCCCCCC(=O)[C@H](CO)N	Beta-hydroxy ketones	185.6486416
3-Dehydrosphinganine|C02934	282.2791297	-1	[M+H-H2O]+	KBUNOSOGGAARKZ-KRWDZBQOSA-N	C18H37NO2	CCCCCCCCCCCCCCCC(=O)[C@H](CO)N	Beta-hydroxy ketones	182.8006306
3-Dehydrosphinganine|C02934	322.2717297	-1	[M+Na]+	KBUNOSOGGAARKZ-KRWDZBQOSA-N	C18H37NO2	CCCCCCCCCCCCCCCC(=O)[C@H](CO)N	Beta-hydroxy ketones	189.0405792
3-Dehydrosphinganine|C02934	317.3163297	-1	[M+NH4]+	KBUNOSOGGAARKZ-KRWDZBQOSA-N	C18H37NO2	CCCCCCCCCCCCCCCC(=O)[C@H](CO)N	Beta-hydroxy ketones	188.2840488
Indole-3-acetaldehyde oxime|C02937	175.086613	-1	[M+H]+	ZLIGRGHTISHYNH-WUXMJOGZSA-N	C10H10N2O	C1=CC=C2C(=C1)C(=CN2)C/C=N/O	3-alkylindoles	138.234002
Indole-3-acetaldehyde oxime|C02937	157.076013	-1	[M+H-H2O]+	ZLIGRGHTISHYNH-WUXMJOGZSA-N	C10H10N2O	C1=CC=C2C(=C1)C(=CN2)C/C=N/O	3-alkylindoles	133.8254113
Indole-3-acetaldehyde oxime|C02937	197.068613	-1	[M+Na]+	ZLIGRGHTISHYNH-WUXMJOGZSA-N	C10H10N2O	C1=CC=C2C(=C1)C(=CN2)C/C=N/O	3-alkylindoles	143.5273915
Indole-3-acetaldehyde oxime|C02937	192.113213	-1	[M+NH4]+	ZLIGRGHTISHYNH-WUXMJOGZSA-N	C10H10N2O	C1=CC=C2C(=C1)C(=CN2)C/C=N/O	3-alkylindoles	142.3425691
3-Indoleacetonitrile|C02938	157.0760483	-1	[M+H]+	DMCPFOBLJMLSNX-UHFFFAOYSA-N	C10H8N2	C1=CC=C2C(=C1)C(=CN2)CC#N	3-alkylindoles	132.538459
3-Indoleacetonitrile|C02938	139.0654483	-1	[M+H-H2O]+	DMCPFOBLJMLSNX-UHFFFAOYSA-N	C10H8N2	C1=CC=C2C(=C1)C(=CN2)CC#N	3-alkylindoles	127.9444319
3-Indoleacetonitrile|C02938	179.0580483	-1	[M+Na]+	DMCPFOBLJMLSNX-UHFFFAOYSA-N	C10H8N2	C1=CC=C2C(=C1)C(=CN2)CC#N	3-alkylindoles	138.0596626
3-Indoleacetonitrile|C02938	174.1026483	-1	[M+NH4]+	DMCPFOBLJMLSNX-UHFFFAOYSA-N	C10H8N2	C1=CC=C2C(=C1)C(=CN2)CC#N	3-alkylindoles	136.8233463
3-Methylbutanoyl-CoA|C02939	852.1800242	-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	259.5405947
3-Methylbutanoyl-CoA|C02939	834.1694242	-1	[M+H-H2O]+	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	259.9542334
3-Methylbutanoyl-CoA|C02939	874.1620242	-1	[M+Na]+	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	258.9731099
3-Methylbutanoyl-CoA|C02939	869.2066242	-1	[M+NH4]+	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	259.1070049
3-Oxo-Delta1-steroid|C02941	273.2213157	-1	[M+H]+	LYQLGOGKDQKQAX-UHFFFAOYSA-N	C19H28O	CC12CCCC1C3CCC4CC(=O)C=CC4(C3CC2)C	Androgens and derivatives	169.9347387
3-Oxo-Delta1-steroid|C02941	255.2107157	-1	[M+H-H2O]+	LYQLGOGKDQKQAX-UHFFFAOYSA-N	C19H28O	CC12CCCC1C3CCC4CC(=O)C=CC4(C3CC2)C	Androgens and derivatives	166.6124635
3-Oxo-Delta1-steroid|C02941	295.2033157	-1	[M+Na]+	LYQLGOGKDQKQAX-UHFFFAOYSA-N	C19H28O	CC12CCCC1C3CCC4CC(=O)C=CC4(C3CC2)C	Androgens and derivatives	173.9013908
3-Oxo-Delta1-steroid|C02941	290.2479157	-1	[M+NH4]+	LYQLGOGKDQKQAX-UHFFFAOYSA-N	C19H28O	CC12CCCC1C3CCC4CC(=O)C=CC4(C3CC2)C	Androgens and derivatives	173.0157099
3-Oxoglycyrrhetinate|C02943	469.3312602	-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	215.8734996
3-Oxoglycyrrhetinate|C02943	451.3206602	-1	[M+H-H2O]+	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	214.2070577
3-Oxoglycyrrhetinate|C02943	491.3132602	-1	[M+Na]+	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	217.8350724
3-Oxoglycyrrhetinate|C02943	486.3578602	-1	[M+NH4]+	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	217.3998287
3-cis-Dodecenoyl-CoA|C02944	948.2739247	-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	279.3630901
3-cis-Dodecenoyl-CoA|C02944	930.2633247	-1	[M+H-H2O]+	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	279.9295906
3-cis-Dodecenoyl-CoA|C02944	970.2559247	-1	[M+Na]+	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	278.6209179
3-cis-Dodecenoyl-CoA|C02944	965.3005247	-1	[M+NH4]+	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	278.7930509
3beta-Hydroxysteroid|C02945	277.2526159	-1	[M+H]+	DJTOLSNIKJIDFF-WUPSSNNBSA-N	C19H32O	CC12CCCC1C3CCC4C[C@H](CCC4(C3CC2)C)O	Androgens and derivatives	173.9647044
3beta-Hydroxysteroid|C02945	259.2420159	-1	[M+H-H2O]+	DJTOLSNIKJIDFF-WUPSSNNBSA-N	C19H32O	CC12CCCC1C3CCC4C[C@H](CCC4(C3CC2)C)O	Androgens and derivatives	170.7990295
3beta-Hydroxysteroid|C02945	299.2346159	-1	[M+Na]+	DJTOLSNIKJIDFF-WUPSSNNBSA-N	C19H32O	CC12CCCC1C3CCC4C[C@H](CCC4(C3CC2)C)O	Androgens and derivatives	177.7406362
3beta-Hydroxysteroid|C02945	294.2792159	-1	[M+NH4]+	DJTOLSNIKJIDFF-WUPSSNNBSA-N	C19H32O	CC12CCCC1C3CCC4C[C@H](CCC4(C3CC2)C)O	Androgens and derivatives	176.8979066
4-Acetamidobutanoate|C02946	146.0811933	-1	[M+H]+	UZTFMUBKZQVKLK-UHFFFAOYSA-N	C6H11NO3	CC(=O)NCCCC(=O)O	Gamma amino acids and derivatives	132.9274762
4-Acetamidobutanoate|C02946	128.0705933	-1	[M+H-H2O]+	UZTFMUBKZQVKLK-UHFFFAOYSA-N	C6H11NO3	CC(=O)NCCCC(=O)O	Gamma amino acids and derivatives	128.9392738
4-Acetamidobutanoate|C02946	168.0631933	-1	[M+Na]+	UZTFMUBKZQVKLK-UHFFFAOYSA-N	C6H11NO3	CC(=O)NCCCC(=O)O	Gamma amino acids and derivatives	137.7129185
4-Acetamidobutanoate|C02946	163.1077933	-1	[M+NH4]+	UZTFMUBKZQVKLK-UHFFFAOYSA-N	C6H11NO3	CC(=O)NCCCC(=O)O	Gamma amino acids and derivatives	136.6421034
4-Coumaroylshikimate|C02947	321.096903	-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	175.0551196
4-Coumaroylshikimate|C02947	303.086303	-1	[M+H-H2O]+	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	171.8706186
4-Coumaroylshikimate|C02947	343.078903	-1	[M+Na]+	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	178.8480382
4-Coumaroylshikimate|C02947	338.123503	-1	[M+NH4]+	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	178.0020519
4-Hydroxyhexan-3-one|C02948	117.0910297	-1	[M+H]+	SKCYVGUCBRYGTE-UHFFFAOYSA-N	C6H12O2	CCC(C(=O)CC)O	Acyloins	129.9448928
4-Hydroxyhexan-3-one|C02948	99.0804297	-1	[M+H-H2O]+	SKCYVGUCBRYGTE-UHFFFAOYSA-N	C6H12O2	CCC(C(=O)CC)O	Acyloins	125.6521401
4-Hydroxyhexan-3-one|C02948	139.0730297	-1	[M+Na]+	SKCYVGUCBRYGTE-UHFFFAOYSA-N	C6H12O2	CCC(C(=O)CC)O	Acyloins	135.1041532
4-Hydroxyhexan-3-one|C02948	134.1176297	-1	[M+NH4]+	SKCYVGUCBRYGTE-UHFFFAOYSA-N	C6H12O2	CCC(C(=O)CC)O	Acyloins	133.9488735
4-Hydroxybenzoyl-CoA|C02949	888.1436387	-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	260.0789253
4-Hydroxybenzoyl-CoA|C02949	870.1330387	-1	[M+H-H2O]+	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	260.5105286
4-Hydroxybenzoyl-CoA|C02949	910.1256387	-1	[M+Na]+	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	259.4888281
4-Hydroxybenzoyl-CoA|C02949	905.1702387	-1	[M+NH4]+	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	259.6278845
5-Hydroxyxanthotoxin|C02951	233.0444734	-1	[M+H]+	XPFCGZWOHNGDSP-UHFFFAOYSA-N	C12H8O5	COC1=C2C(=C(C3=C1OC(=O)C=C3)O)C=CO2	8-methoxypsoralens	148.8932438
5-Hydroxyxanthotoxin|C02951	215.0338734	-1	[M+H-H2O]+	XPFCGZWOHNGDSP-UHFFFAOYSA-N	C12H8O5	COC1=C2C(=C(C3=C1OC(=O)C=C3)O)C=CO2	8-methoxypsoralens	144.6895017
5-Hydroxyxanthotoxin|C02951	255.0264734	-1	[M+Na]+	XPFCGZWOHNGDSP-UHFFFAOYSA-N	C12H8O5	COC1=C2C(=C(C3=C1OC(=O)C=C3)O)C=CO2	8-methoxypsoralens	153.933456
5-Hydroxyxanthotoxin|C02951	250.0710734	-1	[M+NH4]+	XPFCGZWOHNGDSP-UHFFFAOYSA-N	C12H8O5	COC1=C2C(=C(C3=C1OC(=O)C=C3)O)C=CO2	8-methoxypsoralens	152.8060019
5-Oxo-1,2-campholide|C02952	183.1015944	-1	[M+H]+	UDJVKSCOEHSXBZ-UHFFFAOYSA-N	C10H14O3	CC1(C2CC(=O)OC1(CC2=O)C)C	Lactones	137.7919601
5-Oxo-1,2-campholide|C02952	165.0909944	-1	[M+H-H2O]+	UDJVKSCOEHSXBZ-UHFFFAOYSA-N	C10H14O3	CC1(C2CC(=O)OC1(CC2=O)C)C	Lactones	133.5854446
5-Oxo-1,2-campholide|C02952	205.0835944	-1	[M+Na]+	UDJVKSCOEHSXBZ-UHFFFAOYSA-N	C10H14O3	CC1(C2CC(=O)OC1(CC2=O)C)C	Lactones	142.8389094
5-Oxo-1,2-campholide|C02952	200.1281944	-1	[M+NH4]+	UDJVKSCOEHSXBZ-UHFFFAOYSA-N	C10H14O3	CC1(C2CC(=O)OC1(CC2=O)C)C	Lactones	141.7096187
7,8-Dihydrobiopterin|C02953	240.1091394	-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	153.6139163
7,8-Dihydrobiopterin|C02953	222.0985394	-1	[M+H-H2O]+	FEMXZDUTFRTWPE-DZSWIPIPSA-N	C9H13N5O3	C[C@@H]([C@@H](C1=NC2=C(NC1)NC(=NC2=O)N)O)O	Biopterins and derivatives	149.8508488
7,8-Dihydrobiopterin|C02953	262.0911394	-1	[M+Na]+	FEMXZDUTFRTWPE-DZSWIPIPSA-N	C9H13N5O3	C[C@@H]([C@@H](C1=NC2=C(NC1)NC(=NC2=O)N)O)O	Biopterins and derivatives	158.1157094
7,8-Dihydrobiopterin|C02953	257.1357394	-1	[M+NH4]+	FEMXZDUTFRTWPE-DZSWIPIPSA-N	C9H13N5O3	C[C@@H]([C@@H](C1=NC2=C(NC1)NC(=NC2=O)N)O)O	Biopterins and derivatives	157.1096771
6-Aminopenicillanate|C02954	217.0641633	-1	[M+H]+	NGHVIOIJCVXTGV-ALEPSDHESA-N	C8H12N2O3S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N)C(=O)O)C	Dipeptides	143.9930736
6-Aminopenicillanate|C02954	199.0535633	-1	[M+H-H2O]+	NGHVIOIJCVXTGV-ALEPSDHESA-N	C8H12N2O3S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N)C(=O)O)C	Dipeptides	140.3386519
6-Aminopenicillanate|C02954	239.0461633	-1	[M+Na]+	NGHVIOIJCVXTGV-ALEPSDHESA-N	C8H12N2O3S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N)C(=O)O)C	Dipeptides	148.3643519
6-Aminopenicillanate|C02954	234.0907633	-1	[M+NH4]+	NGHVIOIJCVXTGV-ALEPSDHESA-N	C8H12N2O3S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N)C(=O)O)C	Dipeptides	147.387541
7beta-Hydroxysteroid|C02956	277.2526159	-1	[M+H]+	GUCUXPJTVXMEKL-JHBQCQMPSA-N	C19H32O	CC12CCCC1C3[C@H](CC4CCCCC4(C3CC2)C)O	NA	172.8405633
7beta-Hydroxysteroid|C02956	259.2420159	-1	[M+H-H2O]+	GUCUXPJTVXMEKL-JHBQCQMPSA-N	C19H32O	CC12CCCC1C3[C@H](CC4CCCCC4(C3CC2)C)O	NA	169.6498312
7beta-Hydroxysteroid|C02956	299.2346159	-1	[M+Na]+	GUCUXPJTVXMEKL-JHBQCQMPSA-N	C19H32O	CC12CCCC1C3[C@H](CC4CCCCC4(C3CC2)C)O	NA	176.6470262
7beta-Hydroxysteroid|C02956	294.2792159	-1	[M+NH4]+	GUCUXPJTVXMEKL-JHBQCQMPSA-N	C19H32O	CC12CCCC1C3[C@H](CC4CCCCC4(C3CC2)C)O	NA	175.7974194
8-Oxodeoxycoformycin|C02957	267.108805	-1	[M+H]+	PNAAOYLIDNSLKV-NBEYISGCSA-N	C11H14N4O4	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC=NCC3=O)CO)O	Imidazodiazepines	160.1643986
8-Oxodeoxycoformycin|C02957	249.098205	-1	[M+H-H2O]+	PNAAOYLIDNSLKV-NBEYISGCSA-N	C11H14N4O4	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC=NCC3=O)CO)O	Imidazodiazepines	156.5162188
8-Oxodeoxycoformycin|C02957	289.090805	-1	[M+Na]+	PNAAOYLIDNSLKV-NBEYISGCSA-N	C11H14N4O4	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC=NCC3=O)CO)O	Imidazodiazepines	164.5249187
8-Oxodeoxycoformycin|C02957	284.135405	-1	[M+NH4]+	PNAAOYLIDNSLKV-NBEYISGCSA-N	C11H14N4O4	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC=NCC3=O)CO)O	Imidazodiazepines	163.5508302
Decaprenol phosphate|C02970	779.6101984	-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	281.8966863
Decaprenol phosphate|C02970	761.5995984	-1	[M+H-H2O]+	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	281.2897989
Decaprenol phosphate|C02970	801.5921984	-1	[M+Na]+	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	282.5989955
Decaprenol phosphate|C02970	796.6367984	-1	[M+NH4]+	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	282.4443505
Ethyl 3-oxohexanoate|C02975	159.1015944	-1	[M+H]+	KQWWVLVLVYYYDT-UHFFFAOYSA-N	C8H14O3	CCCC(=O)CC(=O)OCC	Beta-keto acids and derivatives	138.2141432
Ethyl 3-oxohexanoate|C02975	141.0909944	-1	[M+H-H2O]+	KQWWVLVLVYYYDT-UHFFFAOYSA-N	C8H14O3	CCCC(=O)CC(=O)OCC	Beta-keto acids and derivatives	134.2540594
Ethyl 3-oxohexanoate|C02975	181.0835944	-1	[M+Na]+	KQWWVLVLVYYYDT-UHFFFAOYSA-N	C8H14O3	CCCC(=O)CC(=O)OCC	Beta-keto acids and derivatives	142.9642696
Ethyl 3-oxohexanoate|C02975	176.1281944	-1	[M+NH4]+	KQWWVLVLVYYYDT-UHFFFAOYSA-N	C8H14O3	CCCC(=O)CC(=O)OCC	Beta-keto acids and derivatives	141.9015097
Glycerol 2-phosphate|C02979	173.0209747	-1	[M+H]+	DHCLVCXQIBBOPH-UHFFFAOYSA-N	C3H9O6P	C(C(CO)OP(=O)(O)O)O	Glycerophosphates	138.9192055
Glycerol 2-phosphate|C02979	155.0103747	-1	[M+H-H2O]+	DHCLVCXQIBBOPH-UHFFFAOYSA-N	C3H9O6P	C(C(CO)OP(=O)(O)O)O	Glycerophosphates	135.0465716
Glycerol 2-phosphate|C02979	195.0029747	-1	[M+Na]+	DHCLVCXQIBBOPH-UHFFFAOYSA-N	C3H9O6P	C(C(CO)OP(=O)(O)O)O	Glycerophosphates	143.5615658
Glycerol 2-phosphate|C02979	190.0475747	-1	[M+NH4]+	DHCLVCXQIBBOPH-UHFFFAOYSA-N	C3H9O6P	C(C(CO)OP(=O)(O)O)O	Glycerophosphates	142.5231966
Hydroxyanthraquinone|C02980	225.0546442	-1	[M+H]+	BTLXPCBPYBNQNR-UHFFFAOYSA-N	C14H8O3	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O	Anthraquinones	148.4272872
Hydroxyanthraquinone|C02980	207.0440442	-1	[M+H-H2O]+	BTLXPCBPYBNQNR-UHFFFAOYSA-N	C14H8O3	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O	Anthraquinones	144.2462127
Hydroxyanthraquinone|C02980	247.0366442	-1	[M+Na]+	BTLXPCBPYBNQNR-UHFFFAOYSA-N	C14H8O3	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O	Anthraquinones	153.440346
Hydroxyanthraquinone|C02980	242.0812442	-1	[M+NH4]+	BTLXPCBPYBNQNR-UHFFFAOYSA-N	C14H8O3	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O	Anthraquinones	152.3189642
L-2-Hydroxyphytanate|C02982	329.3050455	-1	[M+H]+	CGKMKXBKVBXUGK-LFVBFMBRSA-N	C20H40O3	CC(C)CCCC(C)CCCC(C)CCCC(C)[C@@H](C(=O)O)O	Acyclic diterpenoids	194.0287743
L-2-Hydroxyphytanate|C02982	311.2944455	-1	[M+H-H2O]+	CGKMKXBKVBXUGK-LFVBFMBRSA-N	C20H40O3	CC(C)CCCC(C)CCCC(C)CCCC(C)[C@@H](C(=O)O)O	Acyclic diterpenoids	191.4412255
L-2-Hydroxyphytanate|C02982	351.2870455	-1	[M+Na]+	CGKMKXBKVBXUGK-LFVBFMBRSA-N	C20H40O3	CC(C)CCCC(C)CCCC(C)CCCC(C)[C@@H](C(=O)O)O	Acyclic diterpenoids	197.1051068
L-2-Hydroxyphytanate|C02982	346.3316455	-1	[M+NH4]+	CGKMKXBKVBXUGK-LFVBFMBRSA-N	C20H40O3	CC(C)CCCC(C)CCCC(C)CCCC(C)[C@@H](C(=O)O)O	Acyclic diterpenoids	196.4194961
Abrine|C02983	219.1128278	-1	[M+H]+	CZCIKBSVHDNIDH-NSHDSACASA-N	C12H14N2O2	CN[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O	L-alpha-amino acids	150.0390309
Abrine|C02983	201.1022278	-1	[M+H-H2O]+	CZCIKBSVHDNIDH-NSHDSACASA-N	C12H14N2O2	CN[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O	L-alpha-amino acids	146.0250282
Abrine|C02983	241.0948278	-1	[M+Na]+	CZCIKBSVHDNIDH-NSHDSACASA-N	C12H14N2O2	CN[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O	L-alpha-amino acids	154.8483811
Abrine|C02983	236.1394278	-1	[M+NH4]+	CZCIKBSVHDNIDH-NSHDSACASA-N	C12H14N2O2	CN[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O	L-alpha-amino acids	153.7728987
L-Fucose 1-phosphate|C02985	245.0421041	-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	154.2274086
L-Fucose 1-phosphate|C02985	227.0315041	-1	[M+H-H2O]+	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	150.4791496
L-Fucose 1-phosphate|C02985	267.0241041	-1	[M+Na]+	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	158.7109146
L-Fucose 1-phosphate|C02985	262.0687041	-1	[M+NH4]+	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	157.7090247
L-Methionine S-oxide|C02989	166.0532643	-1	[M+H]+	QEFRNWWLZKMPFJ-YGVKFDHGSA-N	C5H11NO3S	CS(=O)CC[C@@H](C(=O)O)N	Alpha amino acids	136.1469785
L-Methionine S-oxide|C02989	148.0426643	-1	[M+H-H2O]+	QEFRNWWLZKMPFJ-YGVKFDHGSA-N	C5H11NO3S	CS(=O)CC[C@@H](C(=O)O)N	Alpha amino acids	132.3108651
L-Methionine S-oxide|C02989	188.0352643	-1	[M+Na]+	QEFRNWWLZKMPFJ-YGVKFDHGSA-N	C5H11NO3S	CS(=O)CC[C@@H](C(=O)O)N	Alpha amino acids	140.7452555
L-Methionine S-oxide|C02989	183.0798643	-1	[M+NH4]+	QEFRNWWLZKMPFJ-YGVKFDHGSA-N	C5H11NO3S	CS(=O)CC[C@@H](C(=O)O)N	Alpha amino acids	139.7167765
L-Palmitoylcarnitine|C02990	400.3421593	-1	[M+H]+	XOMRRQXKHMYMOC-OAQYLSRUSA-N	C23H45NO4	CCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	Acyl carnitines	217.1617823
L-Palmitoylcarnitine|C02990	382.3315593	-1	[M+H-H2O]+	XOMRRQXKHMYMOC-OAQYLSRUSA-N	C23H45NO4	CCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	Acyl carnitines	215.2280463
L-Palmitoylcarnitine|C02990	422.3241593	-1	[M+Na]+	XOMRRQXKHMYMOC-OAQYLSRUSA-N	C23H45NO4	CCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	Acyl carnitines	219.4420912
L-Palmitoylcarnitine|C02990	417.3687593	-1	[M+NH4]+	XOMRRQXKHMYMOC-OAQYLSRUSA-N	C23H45NO4	CCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	Acyl carnitines	218.9357228
L-Rhamnono-1,4-lactone|C02991	163.0601235	-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	136.9671369
L-Rhamnono-1,4-lactone|C02991	145.0495235	-1	[M+H-H2O]+	VASLEPDZAKCNJX-KLVWXMOXSA-N	C6H10O5	C[C@@H]([C@H]1[C@H]([C@H](C(=O)O1)O)O)O	Gamma butyrolactones	132.6105393
L-Rhamnono-1,4-lactone|C02991	185.0421235	-1	[M+Na]+	VASLEPDZAKCNJX-KLVWXMOXSA-N	C6H10O5	C[C@@H]([C@H]1[C@H]([C@H](C(=O)O1)O)O)O	Gamma butyrolactones	142.1980466
L-Rhamnono-1,4-lactone|C02991	180.0867235	-1	[M+NH4]+	VASLEPDZAKCNJX-KLVWXMOXSA-N	C6H10O5	C[C@@H]([C@H]1[C@H]([C@H](C(=O)O1)O)O)O	Gamma butyrolactones	141.0272153
Kyotorphin|C02993	338.1823044	-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	176.5836277
Kyotorphin|C02993	320.1717044	-1	[M+H-H2O]+	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	173.9086461
Kyotorphin|C02993	360.1643044	-1	[M+Na]+	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	179.7571896
Kyotorphin|C02993	355.2089044	-1	[M+NH4]+	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	179.0505722
Maltose 6'-phosphate|C02995	423.0898422	-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	191.1968425
Maltose 6'-phosphate|C02995	405.0792422	-1	[M+H-H2O]+	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	188.8310849
Maltose 6'-phosphate|C02995	445.0718422	-1	[M+Na]+	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	193.9897733
Maltose 6'-phosphate|C02995	440.1164422	-1	[M+NH4]+	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	193.3692585
Meclofenamate sodium|C02996	318.0059283	-1	[M+H]+	OGPIIGMUPMPMNT-UHFFFAOYSA-M	C14H10Cl2NNaO2	CC1=C(C(=C(C=C1)Cl)NC2=CC=CC=C2C(=O)[O-])Cl.[Na+]	NA	179.1236979
Meclofenamate sodium|C02996	299.9953283	-1	[M+H-H2O]+	OGPIIGMUPMPMNT-UHFFFAOYSA-M	C14H10Cl2NNaO2	CC1=C(C(=C(C=C1)Cl)NC2=CC=CC=C2C(=O)[O-])Cl.[Na+]	NA	176.0293441
Meclofenamate sodium|C02996	339.9879283	-1	[M+Na]+	OGPIIGMUPMPMNT-UHFFFAOYSA-M	C14H10Cl2NNaO2	CC1=C(C(=C(C=C1)Cl)NC2=CC=CC=C2C(=O)[O-])Cl.[Na+]	NA	182.8085011
Meclofenamate sodium|C02996	335.0325283	-1	[M+NH4]+	OGPIIGMUPMPMNT-UHFFFAOYSA-M	C14H10Cl2NNaO2	CC1=C(C(=C(C=C1)Cl)NC2=CC=CC=C2C(=O)[O-])Cl.[Na+]	NA	181.9867029
N-Acetyl-L-histidine|C02997	198.0873413	-1	[M+H]+	KBOJOGQFRVVWBH-ZETCQYMHSA-N	C8H11N3O3	CC(=O)N[C@@H](CC1=CN=CN1)C(=O)O	Histidine and derivatives	143.4176471
N-Acetyl-L-histidine|C02997	180.0767413	-1	[M+H-H2O]+	KBOJOGQFRVVWBH-ZETCQYMHSA-N	C8H11N3O3	CC(=O)N[C@@H](CC1=CN=CN1)C(=O)O	Histidine and derivatives	139.4524227
N-Acetyl-L-histidine|C02997	220.0693413	-1	[M+Na]+	KBOJOGQFRVVWBH-ZETCQYMHSA-N	C8H11N3O3	CC(=O)N[C@@H](CC1=CN=CN1)C(=O)O	Histidine and derivatives	148.1690985
N-Acetyl-L-histidine|C02997	215.1139413	-1	[M+NH4]+	KBOJOGQFRVVWBH-ZETCQYMHSA-N	C8H11N3O3	CC(=O)N[C@@H](CC1=CN=CN1)C(=O)O	Histidine and derivatives	147.1065123
N-Acetylmuramoyl-Ala|C02999	365.1554805	-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	181.3766294
N-Acetylmuramoyl-Ala|C02999	347.1448805	-1	[M+H-H2O]+	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	178.828878
N-Acetylmuramoyl-Ala|C02999	387.1374805	-1	[M+Na]+	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	184.393992
N-Acetylmuramoyl-Ala|C02999	382.1820805	-1	[M+NH4]+	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	183.7226699
N-Benzoyl-D-arginine|C03001	279.1451906	-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	162.6050201
N-Benzoyl-D-arginine|C03001	261.1345906	-1	[M+H-H2O]+	RSYYQCDERUOEFI-SNVBAGLBSA-N	C13H18N4O3	C1=CC=C(C=C1)C(=O)N[C@H](CCCN=C(N)N)C(=O)O	Hippuric acids	159.4536291
N-Benzoyl-D-arginine|C03001	301.1271906	-1	[M+Na]+	RSYYQCDERUOEFI-SNVBAGLBSA-N	C13H18N4O3	C1=CC=C(C=C1)C(=O)N[C@H](CCCN=C(N)N)C(=O)O	Hippuric acids	166.3604593
N-Benzoyl-D-arginine|C03001	296.1717906	-1	[M+NH4]+	RSYYQCDERUOEFI-SNVBAGLBSA-N	C13H18N4O3	C1=CC=C(C=C1)C(=O)N[C@H](CCCN=C(N)N)C(=O)O	Hippuric acids	165.5226433
N-Caffeoylputrescine|C03002	251.1390426	-1	[M+H]+	KTZNZCYTXQYEHT-GQCTYLIASA-N	C13H18N2O3	C1=CC(=C(C=C1/C=C/C(=O)NCCCCN)O)O	Hydroxycinnamic acids and derivatives	156.8453163
N-Caffeoylputrescine|C03002	233.1284426	-1	[M+H-H2O]+	KTZNZCYTXQYEHT-GQCTYLIASA-N	C13H18N2O3	C1=CC(=C(C=C1/C=C/C(=O)NCCCCN)O)O	Hydroxycinnamic acids and derivatives	153.4071747
N-Caffeoylputrescine|C03002	273.1210426	-1	[M+Na]+	KTZNZCYTXQYEHT-GQCTYLIASA-N	C13H18N2O3	C1=CC(=C(C=C1/C=C/C(=O)NCCCCN)O)O	Hydroxycinnamic acids and derivatives	160.9515254
N-Caffeoylputrescine|C03002	268.1656426	-1	[M+NH4]+	KTZNZCYTXQYEHT-GQCTYLIASA-N	C13H18N2O3	C1=CC(=C(C=C1/C=C/C(=O)NCCCCN)O)O	Hydroxycinnamic acids and derivatives	160.0345672
N-Glucosylnicotinate|C03003	287.099977	-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	163.3908309
N-Glucosylnicotinate|C03003	269.089377	-1	[M+H-H2O]+	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	159.972172
N-Glucosylnicotinate|C03003	309.081977	-1	[M+Na]+	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	167.470579
N-Glucosylnicotinate|C03003	304.126577	-1	[M+NH4]+	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	166.5598402
N-Hydroxy-L-tyrosine|C03004	198.0761079	-1	[M+H]+	CNIUEVQJABPUIJ-QMMMGPOBSA-N	C9H11NO4	C1=CC(=CC=C1C[C@@H](C(=O)O)NO)O	Tyrosine and derivatives	144.0272668
N-Hydroxy-L-tyrosine|C03004	180.0655079	-1	[M+H-H2O]+	CNIUEVQJABPUIJ-QMMMGPOBSA-N	C9H11NO4	C1=CC(=CC=C1C[C@@H](C(=O)O)NO)O	Tyrosine and derivatives	139.9470648
N-Hydroxy-L-tyrosine|C03004	220.0581079	-1	[M+Na]+	CNIUEVQJABPUIJ-QMMMGPOBSA-N	C9H11NO4	C1=CC(=CC=C1C[C@@H](C(=O)O)NO)O	Tyrosine and derivatives	148.9187044
N-Hydroxy-L-tyrosine|C03004	215.1027079	-1	[M+NH4]+	CNIUEVQJABPUIJ-QMMMGPOBSA-N	C9H11NO4	C1=CC(=CC=C1C[C@@H](C(=O)O)NO)O	Tyrosine and derivatives	147.8245964
N-Methylanthranilate|C03005	152.0706286	-1	[M+H]+	WVMBPWMAQDVZCM-UHFFFAOYSA-N	C8H9NO2	CNC1=CC=CC=C1C(=O)O	Aminobenzoic acids	132.0999837
N-Methylanthranilate|C03005	134.0600286	-1	[M+H-H2O]+	WVMBPWMAQDVZCM-UHFFFAOYSA-N	C8H9NO2	CNC1=CC=CC=C1C(=O)O	Aminobenzoic acids	127.5460678
N-Methylanthranilate|C03005	174.0526286	-1	[M+Na]+	WVMBPWMAQDVZCM-UHFFFAOYSA-N	C8H9NO2	CNC1=CC=CC=C1C(=O)O	Aminobenzoic acids	137.5726795
N-Methylanthranilate|C03005	169.0972286	-1	[M+NH4]+	WVMBPWMAQDVZCM-UHFFFAOYSA-N	C8H9NO2	CNC1=CC=CC=C1C(=O)O	Aminobenzoic acids	136.3472549
1-(1-Oxopropyl)-1H-imidazole|C03007	125.0709629	-1	[M+H]+	GDBUORNHWAZSNU-UHFFFAOYSA-N	C6H8N2O	CCC(=O)N1C=CN=C1	Carbonylimidazoles	127.2935619
1-(1-Oxopropyl)-1H-imidazole|C03007	107.0603629	-1	[M+H-H2O]+	GDBUORNHWAZSNU-UHFFFAOYSA-N	C6H8N2O	CCC(=O)N1C=CN=C1	Carbonylimidazoles	122.6370969
1-(1-Oxopropyl)-1H-imidazole|C03007	147.0529629	-1	[M+Na]+	GDBUORNHWAZSNU-UHFFFAOYSA-N	C6H8N2O	CCC(=O)N1C=CN=C1	Carbonylimidazoles	132.8936926
1-(1-Oxopropyl)-1H-imidazole|C03007	142.0975629	-1	[M+NH4]+	GDBUORNHWAZSNU-UHFFFAOYSA-N	C6H8N2O	CCC(=O)N1C=CN=C1	Carbonylimidazoles	131.6393264
N3'-Acetyltobramycin|C03010	510.2769928	-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	217.2591137
N3'-Acetyltobramycin|C03010	492.2663928	-1	[M+H-H2O]+	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	215.7933163
N3'-Acetyltobramycin|C03010	532.2589928	-1	[M+Na]+	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	218.9603006
N3'-Acetyltobramycin|C03010	527.3035928	-1	[M+NH4]+	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	218.5852355
Naphthalene-1,2-diol|C03012	161.0597296	-1	[M+H]+	NXPPAOGUKPJVDI-UHFFFAOYSA-N	C10H8O2	C1=CC=C2C(=C1)C=CC(=C2O)O	Naphthols and derivatives	133.2903878
Naphthalene-1,2-diol|C03012	143.0491296	-1	[M+H-H2O]+	NXPPAOGUKPJVDI-UHFFFAOYSA-N	C10H8O2	C1=CC=C2C(=C1)C=CC(=C2O)O	Naphthols and derivatives	128.6362781
Naphthalene-1,2-diol|C03012	183.0417296	-1	[M+Na]+	NXPPAOGUKPJVDI-UHFFFAOYSA-N	C10H8O2	C1=CC=C2C(=C1)C=CC(=C2O)O	Naphthols and derivatives	138.8847584
Naphthalene-1,2-diol|C03012	178.0863296	-1	[M+NH4]+	NXPPAOGUKPJVDI-UHFFFAOYSA-N	C10H8O2	C1=CC=C2C(=C1)C=CC(=C2O)O	Naphthols and derivatives	137.6319648
O-Carbamoyl-L-serine|C03015	149.0557068	-1	[M+H]+	MYFVWSDZEBSNKM-REOHCLBHSA-N	C4H8N2O4	C([C@@H](C(=O)O)N)OC(=O)N	L-alpha-amino acids	134.2056773
O-Carbamoyl-L-serine|C03015	131.0451068	-1	[M+H-H2O]+	MYFVWSDZEBSNKM-REOHCLBHSA-N	C4H8N2O4	C([C@@H](C(=O)O)N)OC(=O)N	L-alpha-amino acids	130.2302211
O-Carbamoyl-L-serine|C03015	171.0377068	-1	[M+Na]+	MYFVWSDZEBSNKM-REOHCLBHSA-N	C4H8N2O4	C([C@@H](C(=O)O)N)OC(=O)N	L-alpha-amino acids	138.9751509
O-Carbamoyl-L-serine|C03015	166.0823068	-1	[M+NH4]+	MYFVWSDZEBSNKM-REOHCLBHSA-N	C4H8N2O4	C([C@@H](C(=O)O)N)OC(=O)N	L-alpha-amino acids	137.9079749
O-Propanoylcarnitine|C03017	218.1387082	-1	[M+H]+	UFAHZIUFPNSHSL-UHFFFAOYSA-N	C10H19NO4	CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	Acyl carnitines	150.7868443
O-Propanoylcarnitine|C03017	200.1281082	-1	[M+H-H2O]+	UFAHZIUFPNSHSL-UHFFFAOYSA-N	C10H19NO4	CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	Acyl carnitines	147.486501
O-Propanoylcarnitine|C03017	240.1207082	-1	[M+Na]+	UFAHZIUFPNSHSL-UHFFFAOYSA-N	C10H19NO4	CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	Acyl carnitines	154.72928
O-Propanoylcarnitine|C03017	235.1653082	-1	[M+NH4]+	UFAHZIUFPNSHSL-UHFFFAOYSA-N	C10H19NO4	CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	Acyl carnitines	153.8488177
Phorbol 13-butanoate|C03019	435.2377537	-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	201.1829815
Phorbol 13-butanoate|C03019	417.2271537	-1	[M+H-H2O]+	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	199.1280041
Phorbol 13-butanoate|C03019	457.2197537	-1	[M+Na]+	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	203.6034622
Phorbol 13-butanoate|C03019	452.2643537	-1	[M+NH4]+	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	203.0662435
Testosterone acetate|C03027	331.2267951	-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	184.7642119
Testosterone acetate|C03027	313.2161951	-1	[M+H-H2O]+	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	182.0015429
Testosterone acetate|C03027	353.2087951	-1	[M+Na]+	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	188.0473712
Testosterone acetate|C03027	348.2533951	-1	[M+NH4]+	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	187.3158019
Thiamin triphosphate|C03028	506.0185989	-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	201.6722763
Thiamin triphosphate|C03028	488.0079989	-1	[M+H-H2O]+	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	199.9463625
Thiamin triphosphate|C03028	528.0005989	-1	[M+Na]+	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	203.6872986
Thiamin triphosphate|C03028	523.0451989	-1	[M+NH4]+	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	203.2418392
Uracil 5-carboxylate|C03030	157.0244066	-1	[M+H]+	ZXYAAVBXHKCJJB-UHFFFAOYSA-N	C5H4N2O4	C1=C(C(=O)NC(=O)N1)C(=O)O	Pyrimidinecarboxylic acids	132.954726
Uracil 5-carboxylate|C03030	139.0138066	-1	[M+H-H2O]+	ZXYAAVBXHKCJJB-UHFFFAOYSA-N	C5H4N2O4	C1=C(C(=O)NC(=O)N1)C(=O)O	Pyrimidinecarboxylic acids	128.4899363
Uracil 5-carboxylate|C03030	179.0064066	-1	[M+Na]+	ZXYAAVBXHKCJJB-UHFFFAOYSA-N	C5H4N2O4	C1=C(C(=O)NC(=O)N1)C(=O)O	Pyrimidinecarboxylic acids	138.3184055
Uracil 5-carboxylate|C03030	174.0510066	-1	[M+NH4]+	ZXYAAVBXHKCJJB-UHFFFAOYSA-N	C5H4N2O4	C1=C(C(=O)NC(=O)N1)C(=O)O	Pyrimidinecarboxylic acids	137.1175774
Uridine 2'-phosphate|C03031	325.0431667	-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	169.1604818
Uridine 2'-phosphate|C03031	307.0325667	-1	[M+H-H2O]+	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	165.9526893
Uridine 2'-phosphate|C03031	347.0251667	-1	[M+Na]+	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	172.9814399
Uridine 2'-phosphate|C03031	342.0697667	-1	[M+NH4]+	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	172.1291702
Cyclopiazonic acid|C03032	337.1546927	-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	180.0066289
Cyclopiazonic acid|C03032	319.1440927	-1	[M+H-H2O]+	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	176.9171511
Cyclopiazonic acid|C03032	359.1366927	-1	[M+Na]+	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	183.6856833
Cyclopiazonic acid|C03032	354.1812927	-1	[M+NH4]+	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	182.8651591
dTDP-D-galacturonate|C03034	579.0623208	-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	215.4819247
dTDP-D-galacturonate|C03034	561.0517208	-1	[M+H-H2O]+	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	214.0982593
dTDP-D-galacturonate|C03034	601.0443208	-1	[M+Na]+	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	217.0797692
dTDP-D-galacturonate|C03034	596.0889208	-1	[M+NH4]+	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	216.7282912
gamma-Linolenoyl-CoA|C03035	1028.336525	-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	297.2289471
gamma-Linolenoyl-CoA|C03035	1010.325925	-1	[M+H-H2O]+	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	297.7662775
gamma-Linolenoyl-CoA|C03035	1050.318525	-1	[M+Na]+	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	296.5310456
gamma-Linolenoyl-CoA|C03035	1045.363125	-1	[M+NH4]+	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	296.69237
(+)-Bisdechlorogeodin|C03036	331.0812529	-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	174.7475795
(+)-Bisdechlorogeodin|C03036	313.0706529	-1	[M+H-H2O]+	JCMPRFCVZKOFIT-KRWDZBQOSA-N	C17H14O7	CC1=CC2=C(C(=C1)O)C(=O)[C@]3(O2)C(=CC(=O)C=C3OC)C(=O)OC	Benzofurans	171.3947781
(+)-Bisdechlorogeodin|C03036	353.0632529	-1	[M+Na]+	JCMPRFCVZKOFIT-KRWDZBQOSA-N	C17H14O7	CC1=CC2=C(C(=C1)O)C(=O)[C@]3(O2)C(=CC(=O)C=C3OC)C(=O)OC	Benzofurans	178.7464447
(+)-Bisdechlorogeodin|C03036	348.1078529	-1	[M+NH4]+	JCMPRFCVZKOFIT-KRWDZBQOSA-N	C17H14O7	CC1=CC2=C(C(=C1)O)C(=O)[C@]3(O2)C(=CC(=O)C=C3OC)C(=O)OC	Benzofurans	177.8539826
(+)-Bornane-2,5-dione|C03037	167.1066798	-1	[M+H]+	UDIUFGIXIGLRSM-UHFFFAOYSA-N	C10H14O2	CC1(C2CC(=O)C1(CC2=O)C)C	Bicyclic monoterpenoids	134.9995595
(+)-Bornane-2,5-dione|C03037	149.0960798	-1	[M+H-H2O]+	UDIUFGIXIGLRSM-UHFFFAOYSA-N	C10H14O2	CC1(C2CC(=O)C1(CC2=O)C)C	Bicyclic monoterpenoids	130.8359961
(+)-Bornane-2,5-dione|C03037	189.0886798	-1	[M+Na]+	UDIUFGIXIGLRSM-UHFFFAOYSA-N	C10H14O2	CC1(C2CC(=O)C1(CC2=O)C)C	Bicyclic monoterpenoids	139.9951268
(+)-Bornane-2,5-dione|C03037	184.1332798	-1	[M+NH4]+	UDIUFGIXIGLRSM-UHFFFAOYSA-N	C10H14O2	CC1(C2CC(=O)C1(CC2=O)C)C	Bicyclic monoterpenoids	138.8773196
(+)-trans-Piperitenol|C03039	155.1430653	-1	[M+H]+	HPOHAUWWDDPHRS-ZJUUUORDSA-N	C10H18O	CC1=C[C@@H]([C@H](CC1)C(C)C)O	Menthane monoterpenoids	134.4385643
(+)-trans-Piperitenol|C03039	137.1324653	-1	[M+H-H2O]+	HPOHAUWWDDPHRS-ZJUUUORDSA-N	C10H18O	CC1=C[C@@H]([C@H](CC1)C(C)C)O	Menthane monoterpenoids	130.0183797
(+)-trans-Piperitenol|C03039	177.1250653	-1	[M+Na]+	HPOHAUWWDDPHRS-ZJUUUORDSA-N	C10H18O	CC1=C[C@@H]([C@H](CC1)C(C)C)O	Menthane monoterpenoids	139.7482138
(+)-trans-Piperitenol|C03039	172.1696653	-1	[M+NH4]+	HPOHAUWWDDPHRS-ZJUUUORDSA-N	C10H18O	CC1=C[C@@H]([C@H](CC1)C(C)C)O	Menthane monoterpenoids	138.5595249
(R)-2-Hydroxystearate|C03042	301.2737453	-1	[M+H]+	KIHBGTRZFAVZRV-QGZVFWFLSA-N	C18H36O3	CCCCCCCCCCCCCCCC[C@H](C(=O)O)O	Long-chain fatty acids	186.3598856
(R)-2-Hydroxystearate|C03042	283.2631453	-1	[M+H-H2O]+	KIHBGTRZFAVZRV-QGZVFWFLSA-N	C18H36O3	CCCCCCCCCCCCCCCC[C@H](C(=O)O)O	Long-chain fatty acids	183.5080738
(R)-2-Hydroxystearate|C03042	323.2557453	-1	[M+Na]+	KIHBGTRZFAVZRV-QGZVFWFLSA-N	C18H36O3	CCCCCCCCCCCCCCCC[C@H](C(=O)O)O	Long-chain fatty acids	189.756458
(R)-2-Hydroxystearate|C03042	318.3003453	-1	[M+NH4]+	KIHBGTRZFAVZRV-QGZVFWFLSA-N	C18H36O3	CCCCCCCCCCCCCCCC[C@H](C(=O)O)O	Long-chain fatty acids	188.9988832
(R,R)-Butane-2,3-diol|C03044	91.07537964	-1	[M+H]+	OWBTYPJTUOEWEK-QWWZWVQMSA-N	C4H10O2	C[C@H]([C@@H](C)O)O	1,2-diols	126.331574
(R,R)-Butane-2,3-diol|C03044	73.06477964	-1	[M+H-H2O]+	OWBTYPJTUOEWEK-QWWZWVQMSA-N	C4H10O2	C[C@H]([C@@H](C)O)O	1,2-diols	121.9709503
(R,R)-Butane-2,3-diol|C03044	113.0573796	-1	[M+Na]+	OWBTYPJTUOEWEK-QWWZWVQMSA-N	C4H10O2	C[C@H]([C@@H](C)O)O	1,2-diols	131.5762724
(R,R)-Butane-2,3-diol|C03044	108.1019796	-1	[M+NH4]+	OWBTYPJTUOEWEK-QWWZWVQMSA-N	C4H10O2	C[C@H]([C@@H](C)O)O	1,2-diols	130.4014862
Arcaine|C03047	173.1509446	-1	[M+H]+	HGMDNMBBCKDWTQ-UHFFFAOYSA-N	C6H16N6	C(CCN=C(N)N)CN=C(N)N	Guanidines	138.3519581
Arcaine|C03047	155.1403446	-1	[M+H-H2O]+	HGMDNMBBCKDWTQ-UHFFFAOYSA-N	C6H16N6	C(CCN=C(N)N)CN=C(N)N	Guanidines	134.6164944
Arcaine|C03047	195.1329446	-1	[M+Na]+	HGMDNMBBCKDWTQ-UHFFFAOYSA-N	C6H16N6	C(CCN=C(N)N)CN=C(N)N	Guanidines	142.8272581
Arcaine|C03047	190.1775446	-1	[M+NH4]+	HGMDNMBBCKDWTQ-UHFFFAOYSA-N	C6H16N6	C(CCN=C(N)N)CN=C(N)N	Guanidines	141.826512
13-Hydroxydocosanoic acid|C03049	357.3363456	-1	[M+H]+	BYCZEMFWXYCUSJ-UHFFFAOYSA-N	C22H44O3	CCCCCCCCCC(CCCCCCCCCCCC(=O)O)O	Very long-chain fatty acids	206.0557761
13-Hydroxydocosanoic acid|C03049	339.3257456	-1	[M+H-H2O]+	BYCZEMFWXYCUSJ-UHFFFAOYSA-N	C22H44O3	CCCCCCCCCC(CCCCCCCCCCCC(=O)O)O	Very long-chain fatty acids	203.6461224
13-Hydroxydocosanoic acid|C03049	379.3183456	-1	[M+Na]+	BYCZEMFWXYCUSJ-UHFFFAOYSA-N	C22H44O3	CCCCCCCCCC(CCCCCCCCCCCC(=O)O)O	Very long-chain fatty acids	208.9163891
13-Hydroxydocosanoic acid|C03049	374.3629456	-1	[M+NH4]+	BYCZEMFWXYCUSJ-UHFFFAOYSA-N	C22H44O3	CCCCCCCCCC(CCCCCCCCCCCC(=O)O)O	Very long-chain fatty acids	208.2792685
17beta-Hydroxysteroid|C03051	293.2475305	-1	[M+H]+	CBMYJHIOYJEBSB-SQTCYDLRSA-N	C19H32O2	CC12CCC3C(C1CC[C@@H]2O)CCC4C3(CCC(C4)O)C	Androgens and derivatives	177.8387262
17beta-Hydroxysteroid|C03051	275.2369305	-1	[M+H-H2O]+	CBMYJHIOYJEBSB-SQTCYDLRSA-N	C19H32O2	CC12CCC3C(C1CC[C@@H]2O)CCC4C3(CCC(C4)O)C	Androgens and derivatives	174.8040091
17beta-Hydroxysteroid|C03051	315.2295305	-1	[M+Na]+	CBMYJHIOYJEBSB-SQTCYDLRSA-N	C19H32O2	CC12CCC3C(C1CC[C@@H]2O)CCC4C3(CCC(C4)O)C	Androgens and derivatives	181.4538819
17beta-Hydroxysteroid|C03051	310.2741305	-1	[M+NH4]+	CBMYJHIOYJEBSB-SQTCYDLRSA-N	C19H32O2	CC12CCC3C(C1CC[C@@H]2O)CCC4C3(CCC(C4)O)C	Androgens and derivatives	180.6474827
2,3-Dihydrogossypetin|C03052	321.0605174	-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	173.6551726
2,3-Dihydrogossypetin|C03052	303.0499174	-1	[M+H-H2O]+	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	170.1726776
2,3-Dihydrogossypetin|C03052	343.0425174	-1	[M+Na]+	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	177.8115618
2,3-Dihydrogossypetin|C03052	338.0871174	-1	[M+NH4]+	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	176.8836663
2,6-Dihydroxypyridine|C03056	112.0393284	-1	[M+H]+	WLFXSECCHULRRO-UHFFFAOYSA-N	C5H5NO2	C1=CC(=O)NC(=C1)O	Pyridinones	121.9075689
2,6-Dihydroxypyridine|C03056	94.0287284	-1	[M+H-H2O]+	WLFXSECCHULRRO-UHFFFAOYSA-N	C5H5NO2	C1=CC(=O)NC(=C1)O	Pyridinones	116.8504196
2,6-Dihydroxypyridine|C03056	134.0213284	-1	[M+Na]+	WLFXSECCHULRRO-UHFFFAOYSA-N	C5H5NO2	C1=CC(=O)NC(=C1)O	Pyridinones	127.9984878
2,6-Dihydroxypyridine|C03056	129.0659284	-1	[M+NH4]+	WLFXSECCHULRRO-UHFFFAOYSA-N	C5H5NO2	C1=CC(=O)NC(=C1)O	Pyridinones	126.633324
2-Carboxybenzaldehyde|C03057	151.0389941	-1	[M+H]+	DYNFCHNNOHNJFG-UHFFFAOYSA-N	C8H6O3	C1=CC=C(C(=C1)C=O)C(=O)O	Benzoic acids	131.4168297
2-Carboxybenzaldehyde|C03057	133.0283941	-1	[M+H-H2O]+	DYNFCHNNOHNJFG-UHFFFAOYSA-N	C8H6O3	C1=CC=C(C(=C1)C=O)C(=O)O	Benzoic acids	126.8787013
2-Carboxybenzaldehyde|C03057	173.0209941	-1	[M+Na]+	DYNFCHNNOHNJFG-UHFFFAOYSA-N	C8H6O3	C1=CC=C(C(=C1)C=O)C(=O)O	Benzoic acids	136.8703281
2-Carboxybenzaldehyde|C03057	168.0655941	-1	[M+NH4]+	DYNFCHNNOHNJFG-UHFFFAOYSA-N	C8H6O3	C1=CC=C(C(=C1)C=O)C(=O)O	Benzoic acids	135.6492243
2-Hydroxyglutaryl-CoA|C03058	898.149118	-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	259.1520114
2-Hydroxyglutaryl-CoA|C03058	880.138518	-1	[M+H-H2O]+	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	259.7607969
2-Hydroxyglutaryl-CoA|C03058	920.131118	-1	[M+Na]+	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	258.349214
2-Hydroxyglutaryl-CoA|C03058	915.175718	-1	[M+NH4]+	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	258.5358757
2-Hydroxymethylserine|C03059	136.0604578	-1	[M+H]+	ZRPDXDBGEYHEBJ-UHFFFAOYSA-N	C4H9NO4	C(C(CO)(C(=O)O)N)O	L-alpha-amino acids	130.700785
2-Hydroxymethylserine|C03059	118.0498578	-1	[M+H-H2O]+	ZRPDXDBGEYHEBJ-UHFFFAOYSA-N	C4H9NO4	C(C(CO)(C(=O)O)N)O	L-alpha-amino acids	126.6319556
2-Hydroxymethylserine|C03059	158.0424578	-1	[M+Na]+	ZRPDXDBGEYHEBJ-UHFFFAOYSA-N	C4H9NO4	C(C(CO)(C(=O)O)N)O	L-alpha-amino acids	135.5853032
2-Hydroxymethylserine|C03059	153.0870578	-1	[M+NH4]+	ZRPDXDBGEYHEBJ-UHFFFAOYSA-N	C4H9NO4	C(C(CO)(C(=O)O)N)O	L-alpha-amino acids	134.4920917
2-O-Caffeoylglucarate|C03062	373.0765615	-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	180.8744984
2-O-Caffeoylglucarate|C03062	355.0659615	-1	[M+H-H2O]+	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	178.3054082
2-O-Caffeoylglucarate|C03062	395.0585615	-1	[M+Na]+	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	183.9175038
2-O-Caffeoylglucarate|C03062	390.1031615	-1	[M+NH4]+	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	183.2404395
2-Oxohept-3-enedioate|C03063	173.0444734	-1	[M+H]+	HYVSZVZMTYIHKF-IWQZZHSRSA-N	C7H8O5	C(CC(=O)O)/C=C\C(=O)C(=O)O	Medium-chain keto acids and derivatives	137.6981742
2-Oxohept-3-enedioate|C03063	155.0338734	-1	[M+H-H2O]+	HYVSZVZMTYIHKF-IWQZZHSRSA-N	C7H8O5	C(CC(=O)O)/C=C\C(=O)C(=O)O	Medium-chain keto acids and derivatives	133.7776842
2-Oxohept-3-enedioate|C03063	195.0264734	-1	[M+Na]+	HYVSZVZMTYIHKF-IWQZZHSRSA-N	C7H8O5	C(CC(=O)O)/C=C\C(=O)C(=O)O	Medium-chain keto acids and derivatives	142.3990159
2-Oxohept-3-enedioate|C03063	190.0710734	-1	[M+NH4]+	HYVSZVZMTYIHKF-IWQZZHSRSA-N	C7H8O5	C(CC(=O)O)/C=C\C(=O)C(=O)O	Medium-chain keto acids and derivatives	141.3474568
3-Dehydro-L-threonate|C03064	135.0288233	-1	[M+H]+	SCSGVVIUUUPOOJ-GSVOUGTGSA-N	C4H6O5	C(C(=O)[C@H](C(=O)O)O)O	Short-chain keto acids and derivatives	130.9963639
3-Dehydro-L-threonate|C03064	117.0182233	-1	[M+H-H2O]+	SCSGVVIUUUPOOJ-GSVOUGTGSA-N	C4H6O5	C(C(=O)[C@H](C(=O)O)O)O	Short-chain keto acids and derivatives	126.8579699
3-Dehydro-L-threonate|C03064	157.0108233	-1	[M+Na]+	SCSGVVIUUUPOOJ-GSVOUGTGSA-N	C4H6O5	C(C(=O)[C@H](C(=O)O)O)O	Short-chain keto acids and derivatives	135.9657801
3-Dehydro-L-threonate|C03064	152.0554233	-1	[M+NH4]+	SCSGVVIUUUPOOJ-GSVOUGTGSA-N	C4H6O5	C(C(=O)[C@H](C(=O)O)O)O	Short-chain keto acids and derivatives	134.8534321
3-Guanidinopropanoate|C03065	132.0767766	-1	[M+H]+	KMXXSJLYVJEBHI-UHFFFAOYSA-N	C4H9N3O2	C(CN=C(N)N)C(=O)O	Guanidines	130.6333075
3-Guanidinopropanoate|C03065	114.0661766	-1	[M+H-H2O]+	KMXXSJLYVJEBHI-UHFFFAOYSA-N	C4H9N3O2	C(CN=C(N)N)C(=O)O	Guanidines	126.5581189
3-Guanidinopropanoate|C03065	154.0587766	-1	[M+Na]+	KMXXSJLYVJEBHI-UHFFFAOYSA-N	C4H9N3O2	C(CN=C(N)N)C(=O)O	Guanidines	135.526003
3-Guanidinopropanoate|C03065	149.1033766	-1	[M+NH4]+	KMXXSJLYVJEBHI-UHFFFAOYSA-N	C4H9N3O2	C(CN=C(N)N)C(=O)O	Guanidines	134.4309085
3-Hydroxy-L-glutamate|C03066	164.0553725	-1	[M+H]+	LKZIEAUIOCGXBY-AOIFVJIMSA-N	C5H9NO5	C(C([C@@H](C(=O)O)N)O)C(=O)O	Glutamic acid and derivatives	137.3257692
3-Hydroxy-L-glutamate|C03066	146.0447725	-1	[M+H-H2O]+	LKZIEAUIOCGXBY-AOIFVJIMSA-N	C5H9NO5	C(C([C@@H](C(=O)O)N)O)C(=O)O	Glutamic acid and derivatives	133.4108168
3-Hydroxy-L-glutamate|C03066	186.0373725	-1	[M+Na]+	LKZIEAUIOCGXBY-AOIFVJIMSA-N	C5H9NO5	C(C([C@@H](C(=O)O)N)O)C(=O)O	Glutamic acid and derivatives	142.0201183
3-Hydroxy-L-glutamate|C03066	181.0819725	-1	[M+NH4]+	LKZIEAUIOCGXBY-AOIFVJIMSA-N	C5H9NO5	C(C([C@@H](C(=O)O)N)O)C(=O)O	Glutamic acid and derivatives	140.9699981
3-Hydroxybenzaldehyde|C03067	123.0440795	-1	[M+H]+	IAVREABSGIHHMO-UHFFFAOYSA-N	C7H6O2	C1=CC(=CC(=C1)O)C=O	Hydroxybenzaldehydes	125.0546794
3-Hydroxybenzaldehyde|C03067	105.0334795	-1	[M+H-H2O]+	IAVREABSGIHHMO-UHFFFAOYSA-N	C7H6O2	C1=CC(=CC(=C1)O)C=O	Hydroxybenzaldehydes	120.2125228
3-Hydroxybenzaldehyde|C03067	145.0260795	-1	[M+Na]+	IAVREABSGIHHMO-UHFFFAOYSA-N	C7H6O2	C1=CC(=CC(=C1)O)C=O	Hydroxybenzaldehydes	130.8816607
3-Hydroxybenzaldehyde|C03067	140.0706795	-1	[M+NH4]+	IAVREABSGIHHMO-UHFFFAOYSA-N	C7H6O2	C1=CC(=CC(=C1)O)C=O	Hydroxybenzaldehydes	129.5761389
3-Hydroxyhexobarbital|C03068	253.1183071	-1	[M+H]+	CQIGOIONTHSZEA-UHFFFAOYSA-N	C12H16N2O4	CC1(C(=O)N(C(=O)N(C1=O)O)C)C2=CCCCC2	Barbituric acid derivatives	157.0862784
3-Hydroxyhexobarbital|C03068	235.1077071	-1	[M+H-H2O]+	CQIGOIONTHSZEA-UHFFFAOYSA-N	C12H16N2O4	CC1(C(=O)N(C(=O)N(C1=O)O)C)C2=CCCCC2	Barbituric acid derivatives	153.376593
3-Hydroxyhexobarbital|C03068	275.1003071	-1	[M+Na]+	CQIGOIONTHSZEA-UHFFFAOYSA-N	C12H16N2O4	CC1(C(=O)N(C(=O)N(C1=O)O)C)C2=CCCCC2	Barbituric acid derivatives	161.5228628
3-Hydroxyhexobarbital|C03068	270.1449071	-1	[M+NH4]+	CQIGOIONTHSZEA-UHFFFAOYSA-N	C12H16N2O4	CC1(C(=O)N(C(=O)N(C1=O)O)C)C2=CCCCC2	Barbituric acid derivatives	160.5315335
3-Methylcrotonyl-CoA|C03069	850.1643741	-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	259.3572353
3-Methylcrotonyl-CoA|C03069	832.1537741	-1	[M+H-H2O]+	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	259.7368762
3-Methylcrotonyl-CoA|C03069	872.1463741	-1	[M+Na]+	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	258.8303135
3-Methylcrotonyl-CoA|C03069	867.1909741	-1	[M+NH4]+	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	258.9551542
3-Oxo-5beta-cholanate|C03070	375.2893954	-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	197.3601208
3-Oxo-5beta-cholanate|C03070	357.2787954	-1	[M+H-H2O]+	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	195.0107582
3-Oxo-5beta-cholanate|C03070	397.2713954	-1	[M+Na]+	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	200.1425272
3-Oxo-5beta-cholanate|C03070	392.3159954	-1	[M+NH4]+	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	199.5234772
3-aci-Nitropropanoate|C03071	120.0291577	-1	[M+H]+	DCSLGQYKPBZRHI-UHFFFAOYSA-N	C3H5NO4	C(/C=[N+](/O)\[O-])C(=O)O	Aldoximes	128.4442948
3-aci-Nitropropanoate|C03071	102.0185577	-1	[M+H-H2O]+	DCSLGQYKPBZRHI-UHFFFAOYSA-N	C3H5NO4	C(/C=[N+](/O)\[O-])C(=O)O	Aldoximes	124.2249597
3-aci-Nitropropanoate|C03071	142.0111577	-1	[M+Na]+	DCSLGQYKPBZRHI-UHFFFAOYSA-N	C3H5NO4	C(/C=[N+](/O)\[O-])C(=O)O	Aldoximes	133.5140736
3-aci-Nitropropanoate|C03071	137.0557577	-1	[M+NH4]+	DCSLGQYKPBZRHI-UHFFFAOYSA-N	C3H5NO4	C(/C=[N+](/O)\[O-])C(=O)O	Aldoximes	132.3789524
4'-O-Methylisoflavone|C03074	253.0859443	-1	[M+H]+	RIKPNWPEMPODJD-UHFFFAOYSA-N	C16H12O3	COC1=CC=C(C=C1)C2=COC3=CC=CC=C3C2=O	4'-O-methylisoflavones	157.1744193
4'-O-Methylisoflavone|C03074	235.0753443	-1	[M+H-H2O]+	RIKPNWPEMPODJD-UHFFFAOYSA-N	C16H12O3	COC1=CC=C(C=C1)C2=COC3=CC=CC=C3C2=O	4'-O-methylisoflavones	153.0974524
4'-O-Methylisoflavone|C03074	275.0679443	-1	[M+Na]+	RIKPNWPEMPODJD-UHFFFAOYSA-N	C16H12O3	COC1=CC=C(C=C1)C2=COC3=CC=CC=C3C2=O	4'-O-methylisoflavones	162.0592368
4'-O-Methylisoflavone|C03074	270.1125443	-1	[M+NH4]+	RIKPNWPEMPODJD-UHFFFAOYSA-N	C16H12O3	COC1=CC=C(C=C1)C2=COC3=CC=CC=C3C2=O	4'-O-methylisoflavones	160.9668729
4-Bromophenylacetate|C03076	214.9702416	-1	[M+H]+	QOWSWEBLNVACCL-UHFFFAOYSA-N	C8H7BrO2	C1=CC(=CC=C1CC(=O)O)Br	Bromobenzenes	142.2635059
4-Bromophenylacetate|C03076	196.9596416	-1	[M+H-H2O]+	QOWSWEBLNVACCL-UHFFFAOYSA-N	C8H7BrO2	C1=CC(=CC=C1CC(=O)O)Br	Bromobenzenes	138.0861536
4-Bromophenylacetate|C03076	236.9522416	-1	[M+Na]+	QOWSWEBLNVACCL-UHFFFAOYSA-N	C8H7BrO2	C1=CC(=CC=C1CC(=O)O)Br	Bromobenzenes	147.272195
4-Bromophenylacetate|C03076	231.9968416	-1	[M+NH4]+	QOWSWEBLNVACCL-UHFFFAOYSA-N	C8H7BrO2	C1=CC(=CC=C1CC(=O)O)Br	Bromobenzenes	146.1517826
4-Chlorophenylacetate|C03077	171.0207572	-1	[M+H]+	CDPKJZJVTHSESZ-UHFFFAOYSA-N	C8H7ClO2	C1=CC(=CC=C1CC(=O)O)Cl	Chlorobenzenes	133.7673687
4-Chlorophenylacetate|C03077	153.0101572	-1	[M+H-H2O]+	CDPKJZJVTHSESZ-UHFFFAOYSA-N	C8H7ClO2	C1=CC(=CC=C1CC(=O)O)Cl	Chlorobenzenes	129.3675557
4-Chlorophenylacetate|C03077	193.0027572	-1	[M+Na]+	CDPKJZJVTHSESZ-UHFFFAOYSA-N	C8H7ClO2	C1=CC(=CC=C1CC(=O)O)Cl	Chlorobenzenes	139.0506119
4-Chlorophenylacetate|C03077	188.0473572	-1	[M+NH4]+	CDPKJZJVTHSESZ-UHFFFAOYSA-N	C8H7ClO2	C1=CC(=CC=C1CC(=O)O)Cl	Chlorobenzenes	137.8680227
4-Guanidinobutanamide|C03078	145.1084111	-1	[M+H]+	YHVFECVVGNXFKO-UHFFFAOYSA-N	C5H12N4O	C(CC(=O)N)CN=C(N)N	Guanidines	132.5864635
4-Guanidinobutanamide|C03078	127.0978111	-1	[M+H-H2O]+	YHVFECVVGNXFKO-UHFFFAOYSA-N	C5H12N4O	C(CC(=O)N)CN=C(N)N	Guanidines	128.6091993
4-Guanidinobutanamide|C03078	167.0904111	-1	[M+Na]+	YHVFECVVGNXFKO-UHFFFAOYSA-N	C5H12N4O	C(CC(=O)N)CN=C(N)N	Guanidines	137.3586425
4-Guanidinobutanamide|C03078	162.1350111	-1	[M+NH4]+	YHVFECVVGNXFKO-UHFFFAOYSA-N	C5H12N4O	C(CC(=O)N)CN=C(N)N	Guanidines	136.290809
4-Hydroxy-L-glutamate|C03079	164.0553725	-1	[M+H]+	HBDWQSHEVMSFGY-SCQFTWEKSA-N	C5H9NO5	C([C@@H](C(=O)O)N)C(C(=O)O)O	Glutamic acid and derivatives	136.6361179
4-Hydroxy-L-glutamate|C03079	146.0447725	-1	[M+H-H2O]+	HBDWQSHEVMSFGY-SCQFTWEKSA-N	C5H9NO5	C([C@@H](C(=O)O)N)C(C(=O)O)O	Glutamic acid and derivatives	132.71109
4-Hydroxy-L-glutamate|C03079	186.0373725	-1	[M+Na]+	HBDWQSHEVMSFGY-SCQFTWEKSA-N	C5H9NO5	C([C@@H](C(=O)O)N)C(C(=O)O)O	Glutamic acid and derivatives	141.3428283
4-Hydroxy-L-glutamate|C03079	181.0819725	-1	[M+NH4]+	HBDWQSHEVMSFGY-SCQFTWEKSA-N	C5H9NO5	C([C@@H](C(=O)O)N)C(C(=O)O)O	Glutamic acid and derivatives	140.2899155
4-Hydroxyhydratropate|C03080	167.0702943	-1	[M+H]+	ZHMMPVANGNPCBW-UHFFFAOYSA-N	C9H10O3	CC(C1=CC=C(C=C1)O)C(=O)O	Phenylpropanoic acids	135.3140623
4-Hydroxyhydratropate|C03080	149.0596943	-1	[M+H-H2O]+	ZHMMPVANGNPCBW-UHFFFAOYSA-N	C9H10O3	CC(C1=CC=C(C=C1)O)C(=O)O	Phenylpropanoic acids	130.9078877
4-Hydroxyhydratropate|C03080	189.0522943	-1	[M+Na]+	ZHMMPVANGNPCBW-UHFFFAOYSA-N	C9H10O3	CC(C1=CC=C(C=C1)O)C(=O)O	Phenylpropanoic acids	140.6053758
4-Hydroxyhydratropate|C03080	184.0968943	-1	[M+NH4]+	ZHMMPVANGNPCBW-UHFFFAOYSA-N	C9H10O3	CC(C1=CC=C(C=C1)O)C(=O)O	Phenylpropanoic acids	139.4209382
4-Methylumbelliferone|C03081	177.0546442	-1	[M+H]+	HSHNITRMYYLLCV-UHFFFAOYSA-N	C10H8O3	CC1=CC(=O)OC2=C1C=CC(=C2)O	7-hydroxycoumarins	134.4698366
4-Methylumbelliferone|C03081	159.0440442	-1	[M+H-H2O]+	HSHNITRMYYLLCV-UHFFFAOYSA-N	C10H8O3	CC1=CC(=O)OC2=C1C=CC(=C2)O	7-hydroxycoumarins	129.852391
4-Methylumbelliferone|C03081	199.0366442	-1	[M+Na]+	HSHNITRMYYLLCV-UHFFFAOYSA-N	C10H8O3	CC1=CC(=O)OC2=C1C=CC(=C2)O	7-hydroxycoumarins	140.0185394
4-Methylumbelliferone|C03081	194.0812442	-1	[M+NH4]+	HSHNITRMYYLLCV-UHFFFAOYSA-N	C10H8O3	CC1=CC(=O)OC2=C1C=CC(=C2)O	7-hydroxycoumarins	138.7761267
4-Phospho-L-aspartate|C03082	214.0111383	-1	[M+H]+	IXZNKTPIYKDIGG-REOHCLBHSA-N	C4H8NO7P	C([C@@H](C(=O)O)N)C(=O)OP(=O)(O)O	Aspartic acid and derivatives	145.3941965
4-Phospho-L-aspartate|C03082	196.0005383	-1	[M+H-H2O]+	IXZNKTPIYKDIGG-REOHCLBHSA-N	C4H8NO7P	C([C@@H](C(=O)O)N)C(=O)OP(=O)(O)O	Aspartic acid and derivatives	141.7879363
4-Phospho-L-aspartate|C03082	235.9931383	-1	[M+Na]+	IXZNKTPIYKDIGG-REOHCLBHSA-N	C4H8NO7P	C([C@@H](C(=O)O)N)C(=O)OP(=O)(O)O	Aspartic acid and derivatives	149.7089205
4-Phospho-L-aspartate|C03082	231.0377383	-1	[M+NH4]+	IXZNKTPIYKDIGG-REOHCLBHSA-N	C4H8NO7P	C([C@@H](C(=O)O)N)C(=O)OP(=O)(O)O	Aspartic acid and derivatives	148.7446444
5-Acetamidopentanoate|C03087	160.0968434	-1	[M+H]+	TZZSWAXSIGWXOS-UHFFFAOYSA-N	C7H13NO3	CC(=O)NCCCCC(=O)O	Straight chain fatty acids	136.002313
5-Acetamidopentanoate|C03087	142.0862434	-1	[M+H-H2O]+	TZZSWAXSIGWXOS-UHFFFAOYSA-N	C7H13NO3	CC(=O)NCCCCC(=O)O	Straight chain fatty acids	132.1091336
5-Acetamidopentanoate|C03087	182.0788434	-1	[M+Na]+	TZZSWAXSIGWXOS-UHFFFAOYSA-N	C7H13NO3	CC(=O)NCCCCC(=O)O	Straight chain fatty acids	140.6708226
5-Acetamidopentanoate|C03087	177.1234434	-1	[M+NH4]+	TZZSWAXSIGWXOS-UHFFFAOYSA-N	C7H13NO3	CC(=O)NCCCCC(=O)O	Straight chain fatty acids	139.6264565
5-Hydroxymethyluracil|C03088	143.0451421	-1	[M+H]+	JDBGXEHEIRGOBU-UHFFFAOYSA-N	C5H6N2O3	C1=C(C(=O)NC(=O)N1)CO	Pyrimidones	130.4370029
5-Hydroxymethyluracil|C03088	125.0345421	-1	[M+H-H2O]+	JDBGXEHEIRGOBU-UHFFFAOYSA-N	C5H6N2O3	C1=C(C(=O)NC(=O)N1)CO	Pyrimidones	125.8517035
5-Hydroxymethyluracil|C03088	165.0271421	-1	[M+Na]+	JDBGXEHEIRGOBU-UHFFFAOYSA-N	C5H6N2O3	C1=C(C(=O)NC(=O)N1)CO	Pyrimidones	135.9488074
5-Hydroxymethyluracil|C03088	160.0717421	-1	[M+NH4]+	JDBGXEHEIRGOBU-UHFFFAOYSA-N	C5H6N2O3	C1=C(C(=O)NC(=O)N1)CO	Pyrimidones	134.7144909
5-Methylthio-D-ribose|C03089	181.05293	-1	[M+H]+	OLVVOVIFTBSBBH-JDJSBBGDSA-N	C6H12O4S	CSC[C@@H]1[C@H]([C@H](C(O1)O)O)O	Pentoses	140.02918
5-Methylthio-D-ribose|C03089	163.04233	-1	[M+H-H2O]+	OLVVOVIFTBSBBH-JDJSBBGDSA-N	C6H12O4S	CSC[C@@H]1[C@H]([C@H](C(O1)O)O)O	Pentoses	135.8986457
5-Methylthio-D-ribose|C03089	203.03493	-1	[M+Na]+	OLVVOVIFTBSBBH-JDJSBBGDSA-N	C6H12O4S	CSC[C@@H]1[C@H]([C@H](C(O1)O)O)O	Pentoses	144.9830235
5-Methylthio-D-ribose|C03089	198.07953	-1	[M+NH4]+	OLVVOVIFTBSBBH-JDJSBBGDSA-N	C6H12O4S	CSC[C@@H]1[C@H]([C@H](C(O1)O)O)O	Pentoses	143.8747562
5-Phosphoribosylamine|C03090	230.0424385	-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	150.0195751
5-Phosphoribosylamine|C03090	212.0318385	-1	[M+H-H2O]+	SKCBPEVYGOQGJN-TXICZTDVSA-N	C5H12NO7P	C([C@@H]1[C@H]([C@H]([C@@H](O1)N)O)O)OP(=O)(O)O	Pentose phosphates	146.2169024
5-Phosphoribosylamine|C03090	252.0244385	-1	[M+Na]+	SKCBPEVYGOQGJN-TXICZTDVSA-N	C5H12NO7P	C([C@@H]1[C@H]([C@H]([C@@H](O1)N)O)O)OP(=O)(O)O	Pentose phosphates	154.5705019
5-Phosphoribosylamine|C03090	247.0690385	-1	[M+NH4]+	SKCBPEVYGOQGJN-TXICZTDVSA-N	C5H12NO7P	C([C@@H]1[C@H]([C@H]([C@@H](O1)N)O)O)OP(=O)(O)O	Pentose phosphates	153.5533188
5beta-Cholestan-3-one|C03091	387.3621665	-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	203.6367361
5beta-Cholestan-3-one|C03091	369.3515665	-1	[M+H-H2O]+	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	201.4910547
5beta-Cholestan-3-one|C03091	409.3441665	-1	[M+Na]+	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	206.1766031
5beta-Cholestan-3-one|C03091	404.3887665	-1	[M+NH4]+	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	205.6116431
6-endo-Hydroxycineole|C03092	171.13798	-1	[M+H]+	YVCUGZBVCHODNB-ZCUBBSJVSA-N	C10H18O2	CC1(C2CCC(O1)([C@H](C2)O)C)C	Oxanes	137.4075694
6-endo-Hydroxycineole|C03092	153.12738	-1	[M+H-H2O]+	YVCUGZBVCHODNB-ZCUBBSJVSA-N	C10H18O2	CC1(C2CCC(O1)([C@H](C2)O)C)C	Oxanes	133.0840068
6-endo-Hydroxycineole|C03092	193.11998	-1	[M+Na]+	YVCUGZBVCHODNB-ZCUBBSJVSA-N	C10H18O2	CC1(C2CCC(O1)([C@H](C2)O)C)C	Oxanes	142.5983215
6-endo-Hydroxycineole|C03092	188.16458	-1	[M+NH4]+	YVCUGZBVCHODNB-ZCUBBSJVSA-N	C10H18O2	CC1(C2CCC(O1)([C@H](C2)O)C)C	Oxanes	141.4365255
7,8-Dihydroxycoumarin|C03093	179.0339087	-1	[M+H]+	ATEFPOUAMCWAQS-UHFFFAOYSA-N	C9H6O4	C1=CC(=C(C2=C1C=CC(=O)O2)O)O	7,8-dihydroxycoumarins	136.22216
7,8-Dihydroxycoumarin|C03093	161.0233087	-1	[M+H-H2O]+	ATEFPOUAMCWAQS-UHFFFAOYSA-N	C9H6O4	C1=CC(=C(C2=C1C=CC(=O)O2)O)O	7,8-dihydroxycoumarins	131.6314212
7,8-Dihydroxycoumarin|C03093	201.0159087	-1	[M+Na]+	ATEFPOUAMCWAQS-UHFFFAOYSA-N	C9H6O4	C1=CC(=C(C2=C1C=CC(=O)O2)O)O	7,8-dihydroxycoumarins	141.7379305
7,8-Dihydroxycoumarin|C03093	196.0605087	-1	[M+NH4]+	ATEFPOUAMCWAQS-UHFFFAOYSA-N	C9H6O4	C1=CC(=C(C2=C1C=CC(=O)O2)O)O	7,8-dihydroxycoumarins	140.5029735
Benzyl isothiocyanate|C03098	150.0372203	-1	[M+H]+	MDKCFLQDBWCQCV-UHFFFAOYSA-N	C8H7NS	C1=CC=C(C=C1)CN=C=S	Benzene and substituted derivatives	129.7572185
Benzyl isothiocyanate|C03098	132.0266203	-1	[M+H-H2O]+	MDKCFLQDBWCQCV-UHFFFAOYSA-N	C8H7NS	C1=CC=C(C=C1)CN=C=S	Benzene and substituted derivatives	125.2180476
Benzyl isothiocyanate|C03098	172.0192203	-1	[M+Na]+	MDKCFLQDBWCQCV-UHFFFAOYSA-N	C8H7NS	C1=CC=C(C=C1)CN=C=S	Benzene and substituted derivatives	135.2120848
Benzyl isothiocyanate|C03098	167.0638203	-1	[M+NH4]+	MDKCFLQDBWCQCV-UHFFFAOYSA-N	C8H7NS	C1=CC=C(C=C1)CN=C=S	Benzene and substituted derivatives	133.9906635
Cytidine 2'-phosphate|C03104	324.0591512	-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	170.2322733
Cytidine 2'-phosphate|C03104	306.0485512	-1	[M+H-H2O]+	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	167.0499147
Cytidine 2'-phosphate|C03104	346.0411512	-1	[M+Na]+	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	174.0221974
Cytidine 2'-phosphate|C03104	341.0857512	-1	[M+NH4]+	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	173.1769224
Deacetylcephalosporin C|C03112	374.1016711	-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	177.9382166
Deacetylcephalosporin C|C03112	356.0910711	-1	[M+H-H2O]+	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	175.5486416
Deacetylcephalosporin C|C03112	396.0836711	-1	[M+Na]+	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	180.7630384
Deacetylcephalosporin C|C03112	391.1282711	-1	[M+NH4]+	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	180.1350677
Diisopropyl phosphate|C03113	183.0780957	-1	[M+H]+	WZPMZMCZAGFKOC-UHFFFAOYSA-N	C6H15O4P	CC(C)OP(=O)(O)OC(C)C	Dialkyl phosphates	142.1892659
Diisopropyl phosphate|C03113	165.0674957	-1	[M+H-H2O]+	WZPMZMCZAGFKOC-UHFFFAOYSA-N	C6H15O4P	CC(C)OP(=O)(O)OC(C)C	Dialkyl phosphates	138.5719
Diisopropyl phosphate|C03113	205.0600957	-1	[M+Na]+	WZPMZMCZAGFKOC-UHFFFAOYSA-N	C6H15O4P	CC(C)OP(=O)(O)OC(C)C	Dialkyl phosphates	146.5193755
Diisopropyl phosphate|C03113	200.1046957	-1	[M+NH4]+	WZPMZMCZAGFKOC-UHFFFAOYSA-N	C6H15O4P	CC(C)OP(=O)(O)OC(C)C	Dialkyl phosphates	145.5514577
Dimethylbenzimidazole|C03114	147.0916984	-1	[M+H]+	LJUQGASMPRMWIW-UHFFFAOYSA-N	C9H10N2	CC1=CC2=C(C=C1C)N=CN2	Benzimidazoles	128.3442545
Dimethylbenzimidazole|C03114	129.0810984	-1	[M+H-H2O]+	LJUQGASMPRMWIW-UHFFFAOYSA-N	C9H10N2	CC1=CC2=C(C=C1C)N=CN2	Benzimidazoles	123.6046333
Dimethylbenzimidazole|C03114	169.0736984	-1	[M+Na]+	LJUQGASMPRMWIW-UHFFFAOYSA-N	C9H10N2	CC1=CC2=C(C=C1C)N=CN2	Benzimidazoles	134.0444698
Dimethylbenzimidazole|C03114	164.1182984	-1	[M+NH4]+	LJUQGASMPRMWIW-UHFFFAOYSA-N	C9H10N2	CC1=CC2=C(C=C1C)N=CN2	Benzimidazoles	132.7676763
Farnesyl triphosphate|C03115	463.1046573	-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	210.5167088
Farnesyl triphosphate|C03115	445.0940573	-1	[M+H-H2O]+	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	208.4356694
Farnesyl triphosphate|C03115	485.0866573	-1	[M+Na]+	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	212.9697438
Farnesyl triphosphate|C03115	480.1312573	-1	[M+NH4]+	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	212.4251137
beta-L-Aspartylhydroxamate|C03124	149.0557068	-1	[M+H]+	ZBYVTTSIVDYQSO-REOHCLBHSA-N	C4H8N2O4	C([C@@H](C(=O)O)N)C(=O)NO	L-alpha-amino acids	133.4947231
beta-L-Aspartylhydroxamate|C03124	131.0451068	-1	[M+H-H2O]+	ZBYVTTSIVDYQSO-REOHCLBHSA-N	C4H8N2O4	C([C@@H](C(=O)O)N)C(=O)NO	L-alpha-amino acids	129.4917213
beta-L-Aspartylhydroxamate|C03124	171.0377068	-1	[M+Na]+	ZBYVTTSIVDYQSO-REOHCLBHSA-N	C4H8N2O4	C([C@@H](C(=O)O)N)C(=O)NO	L-alpha-amino acids	138.2977296
beta-L-Aspartylhydroxamate|C03124	166.0823068	-1	[M+NH4]+	ZBYVTTSIVDYQSO-REOHCLBHSA-N	C4H8N2O4	C([C@@H](C(=O)O)N)C(=O)NO	L-alpha-amino acids	137.2230032
L-Iduronate 2-sulfate|C03126	275.0067676	-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	158.4514885
L-Iduronate 2-sulfate|C03126	256.9961676	-1	[M+H-H2O]+	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	154.9008104
L-Iduronate 2-sulfate|C03126	296.9887676	-1	[M+Na]+	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	162.6927061
L-Iduronate 2-sulfate|C03126	292.0333676	-1	[M+NH4]+	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	161.7455385
N,N-Dimethylformamide|C03134	74.0600639	-1	[M+H]+	ZMXDDKWLCZADIW-UHFFFAOYSA-N	C3H7NO	CN(C)C=O	Tertiary carboxylic acid amides	123.2388563
N,N-Dimethylformamide|C03134	56.0494639	-1	[M+H-H2O]+	ZMXDDKWLCZADIW-UHFFFAOYSA-N	C3H7NO	CN(C)C=O	Tertiary carboxylic acid amides	118.8773807
N,N-Dimethylformamide|C03134	96.0420639	-1	[M+Na]+	ZMXDDKWLCZADIW-UHFFFAOYSA-N	C3H7NO	CN(C)C=O	Tertiary carboxylic acid amides	128.4870969
N,N-Dimethylformamide|C03134	91.0866639	-1	[M+NH4]+	ZMXDDKWLCZADIW-UHFFFAOYSA-N	C3H7NO	CN(C)C=O	Tertiary carboxylic acid amides	127.3112732
N-Acetyl-D-tryptophan|C03137	247.1077424	-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	156.1800272
N-Acetyl-D-tryptophan|C03137	229.0971424	-1	[M+H-H2O]+	DZTHIGRZJZPRDV-GFCCVEGCSA-N	C13H14N2O3	CC(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)O	N-acyl-alpha amino acids	152.4414153
N-Acetyl-D-tryptophan|C03137	269.0897424	-1	[M+Na]+	DZTHIGRZJZPRDV-GFCCVEGCSA-N	C13H14N2O3	CC(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)O	N-acyl-alpha amino acids	160.652152
N-Acetyl-D-tryptophan|C03137	264.1343424	-1	[M+NH4]+	DZTHIGRZJZPRDV-GFCCVEGCSA-N	C13H14N2O3	CC(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)O	N-acyl-alpha amino acids	159.6527893
N-Amidino-L-aspartate|C03139	176.0666058	-1	[M+H]+	VVHOUVWJCQOYGG-REOHCLBHSA-N	C5H9N3O4	C([C@@H](C(=O)O)N=C(N)N)C(=O)O	Aspartic acid and derivatives	139.590917
N-Amidino-L-aspartate|C03139	158.0560058	-1	[M+H-H2O]+	VVHOUVWJCQOYGG-REOHCLBHSA-N	C5H9N3O4	C([C@@H](C(=O)O)N=C(N)N)C(=O)O	Aspartic acid and derivatives	135.7756049
N-Amidino-L-aspartate|C03139	198.0486058	-1	[M+Na]+	VVHOUVWJCQOYGG-REOHCLBHSA-N	C5H9N3O4	C([C@@H](C(=O)O)N=C(N)N)C(=O)O	Aspartic acid and derivatives	144.163005
N-Amidino-L-aspartate|C03139	193.0932058	-1	[M+NH4]+	VVHOUVWJCQOYGG-REOHCLBHSA-N	C5H9N3O4	C([C@@H](C(=O)O)N=C(N)N)C(=O)O	Aspartic acid and derivatives	143.1405056
N-Amidino-L-glutamate|C03140	190.0822559	-1	[M+H]+	RHVVRMJOHATSPD-VKHMYHEASA-N	C6H11N3O4	C(CC(=O)O)[C@@H](C(=O)O)N=C(N)N	Glutamic acid and derivatives	142.3083811
N-Amidino-L-glutamate|C03140	172.0716559	-1	[M+H-H2O]+	RHVVRMJOHATSPD-VKHMYHEASA-N	C6H11N3O4	C(CC(=O)O)[C@@H](C(=O)O)N=C(N)N	Glutamic acid and derivatives	138.5898576
N-Amidino-L-glutamate|C03140	212.0642559	-1	[M+Na]+	RHVVRMJOHATSPD-VKHMYHEASA-N	C6H11N3O4	C(CC(=O)O)[C@@H](C(=O)O)N=C(N)N	Glutamic acid and derivatives	146.7615227
N-Amidino-L-glutamate|C03140	207.1088559	-1	[M+NH4]+	RHVVRMJOHATSPD-VKHMYHEASA-N	C6H11N3O4	C(CC(=O)O)[C@@H](C(=O)O)N=C(N)N	Glutamic acid and derivatives	145.7659126
N-Benzoylanthranilate|C03141	242.0811933	-1	[M+H]+	WXVLIIDDWFGYCV-UHFFFAOYSA-N	C14H11NO3	C1=CC=C(C=C1)C(=O)NC2=CC=CC=C2C(=O)O	Benzoic acids	154.3021525
N-Benzoylanthranilate|C03141	224.0705933	-1	[M+H-H2O]+	WXVLIIDDWFGYCV-UHFFFAOYSA-N	C14H11NO3	C1=CC=C(C=C1)C(=O)NC2=CC=CC=C2C(=O)O	Benzoic acids	150.3982582
N-Benzoylanthranilate|C03141	264.0631933	-1	[M+Na]+	WXVLIIDDWFGYCV-UHFFFAOYSA-N	C14H11NO3	C1=CC=C(C=C1)C(=O)NC2=CC=CC=C2C(=O)O	Benzoic acids	158.9757126
N-Benzoylanthranilate|C03141	259.1077933	-1	[M+NH4]+	WXVLIIDDWFGYCV-UHFFFAOYSA-N	C14H11NO3	C1=CC=C(C=C1)C(=O)NC2=CC=CC=C2C(=O)O	Benzoic acids	157.9309723
N-D-Glucosylarylamine|C03142	256.1179728	-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	161.497323
N-D-Glucosylarylamine|C03142	238.1073728	-1	[M+H-H2O]+	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	157.7900295
N-D-Glucosylarylamine|C03142	278.0999728	-1	[M+Na]+	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	165.9300137
N-D-Glucosylarylamine|C03142	273.1445728	-1	[M+NH4]+	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	164.9396556
N-Formylmethionine|C03145	178.0532643	-1	[M+H]+	PYUSHNKNPOHWEZ-YFKPBYRVSA-N	C6H11NO3S	CSCC[C@@H](C(=O)O)NC=O	Methionine and derivatives	139.0667014
N-Formylmethionine|C03145	160.0426643	-1	[M+H-H2O]+	PYUSHNKNPOHWEZ-YFKPBYRVSA-N	C6H11NO3S	CSCC[C@@H](C(=O)O)NC=O	Methionine and derivatives	135.3525116
N-Formylmethionine|C03145	200.0352643	-1	[M+Na]+	PYUSHNKNPOHWEZ-YFKPBYRVSA-N	C6H11NO3S	CSCC[C@@H](C(=O)O)NC=O	Methionine and derivatives	143.5153782
N-Formylmethionine|C03145	195.0798643	-1	[M+NH4]+	PYUSHNKNPOHWEZ-YFKPBYRVSA-N	C6H11NO3S	CSCC[C@@H](C(=O)O)NC=O	Methionine and derivatives	142.5206962
N-Glycolyl-D-glucosamine|C03146	238.0921519	-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	152.1545636
N-Glycolyl-D-glucosamine|C03146	220.0815519	-1	[M+H-H2O]+	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	148.4572948
N-Glycolyl-D-glucosamine|C03146	260.0741519	-1	[M+Na]+	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	156.5766047
N-Glycolyl-D-glucosamine|C03146	255.1187519	-1	[M+NH4]+	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	155.5884964
N-Malonylanthranilate|C03147	224.0553725	-1	[M+H]+	ZDSSCYCDBASEJQ-UHFFFAOYSA-N	C10H9NO5	C1=CC=C(C(=C1)C(=O)O)NC(=O)CC(=O)O	Acylaminobenzoic acid and derivatives	147.9699004
N-Malonylanthranilate|C03147	206.0447725	-1	[M+H-H2O]+	ZDSSCYCDBASEJQ-UHFFFAOYSA-N	C10H9NO5	C1=CC=C(C(=C1)C(=O)O)NC(=O)CC(=O)O	Acylaminobenzoic acid and derivatives	144.1759146
N-Malonylanthranilate|C03147	246.0373725	-1	[M+Na]+	ZDSSCYCDBASEJQ-UHFFFAOYSA-N	C10H9NO5	C1=CC=C(C(=C1)C(=O)O)NC(=O)CC(=O)O	Acylaminobenzoic acid and derivatives	152.5109341
N-Malonylanthranilate|C03147	241.0819725	-1	[M+NH4]+	ZDSSCYCDBASEJQ-UHFFFAOYSA-N	C10H9NO5	C1=CC=C(C(=C1)C(=O)O)NC(=O)CC(=O)O	Acylaminobenzoic acid and derivatives	151.4959133
N-Phosphotaurocyamine|C03149	248.0100928	-1	[M+H]+	JOYGYOHHMWVUFM-UHFFFAOYSA-N	C3H10N3O6PS	C(CS(=O)(=O)O)N=C(N)NP(=O)(O)O	Organic phosphoric acids and derivatives	150.6427617
N-Phosphotaurocyamine|C03149	229.9994928	-1	[M+H-H2O]+	JOYGYOHHMWVUFM-UHFFFAOYSA-N	C3H10N3O6PS	C(CS(=O)(=O)O)N=C(N)NP(=O)(O)O	Organic phosphoric acids and derivatives	147.3205053
N-Phosphotaurocyamine|C03149	269.9920928	-1	[M+Na]+	JOYGYOHHMWVUFM-UHFFFAOYSA-N	C3H10N3O6PS	C(CS(=O)(=O)O)N=C(N)NP(=O)(O)O	Organic phosphoric acids and derivatives	154.6096598
N-Phosphotaurocyamine|C03149	265.0366928	-1	[M+NH4]+	JOYGYOHHMWVUFM-UHFFFAOYSA-N	C3H10N3O6PS	C(CS(=O)(=O)O)N=C(N)NP(=O)(O)O	Organic phosphoric acids and derivatives	153.7239009
Nicotinamide-beta-riboside|C03150	256.1053967	-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	156.0308718
Nicotinamide-beta-riboside|C03150	238.0947967	-1	[M+H-H2O]+	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	152.4175401
Nicotinamide-beta-riboside|C03150	278.0873967	-1	[M+Na]+	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	160.3494088
Nicotinamide-beta-riboside|C03150	273.1319967	-1	[M+NH4]+	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	159.3847319
N5-Methyl-L-glutamine|C03153	161.0920923	-1	[M+H]+	ONXPDKGXOOORHB-BYPYZUCNSA-N	C6H12N2O3	CNC(=O)CC[C@@H](C(=O)O)N	Glutamine and derivatives	137.05331
N5-Methyl-L-glutamine|C03153	143.0814923	-1	[M+H-H2O]+	ONXPDKGXOOORHB-BYPYZUCNSA-N	C6H12N2O3	CNC(=O)CC[C@@H](C(=O)O)N	Glutamine and derivatives	133.1516014
N5-Methyl-L-glutamine|C03153	183.0740923	-1	[M+Na]+	ONXPDKGXOOORHB-BYPYZUCNSA-N	C6H12N2O3	CNC(=O)CC[C@@H](C(=O)O)N	Glutamine and derivatives	141.731724
N5-Methyl-L-glutamine|C03153	178.1186923	-1	[M+NH4]+	ONXPDKGXOOORHB-BYPYZUCNSA-N	C6H12N2O3	CNC(=O)CC[C@@H](C(=O)O)N	Glutamine and derivatives	140.6851739
N6'-Acetylkanamycin-B|C03154	526.2719074	-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	219.6158092
N6'-Acetylkanamycin-B|C03154	508.2613074	-1	[M+H-H2O]+	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	218.2593278
N6'-Acetylkanamycin-B|C03154	548.2539074	-1	[M+Na]+	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	221.1843348
N6'-Acetylkanamycin-B|C03154	543.2985074	-1	[M+NH4]+	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	220.8390996
O-Feruloylgalactarate|C03156	387.0922115	-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	186.4386323
O-Feruloylgalactarate|C03156	369.0816115	-1	[M+H-H2O]+	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	183.9458667
O-Feruloylgalactarate|C03156	409.0742115	-1	[M+Na]+	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	189.3884411
O-Feruloylgalactarate|C03156	404.1188115	-1	[M+NH4]+	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	188.7323876
2-Succinylbenzoyl-CoA|C03160	972.1647681	-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	271.064276
2-Succinylbenzoyl-CoA|C03160	954.1541681	-1	[M+H-H2O]+	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	271.7048358
2-Succinylbenzoyl-CoA|C03160	994.1467681	-1	[M+Na]+	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	270.2271004
2-Succinylbenzoyl-CoA|C03160	989.1913681	-1	[M+NH4]+	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	270.4210882
Phenanthrene-3,4-diol|C03164	211.0753796	-1	[M+H]+	RLZZZVKAURTHCP-UHFFFAOYSA-N	C14H10O2	C1=CC=C2C(=C1)C=CC3=C2C(=C(C=C3)O)O	Phenanthrols	145.7690391
Phenanthrene-3,4-diol|C03164	193.0647796	-1	[M+H-H2O]+	RLZZZVKAURTHCP-UHFFFAOYSA-N	C14H10O2	C1=CC=C2C(=C1)C=CC3=C2C(=C(C=C3)O)O	Phenanthrols	141.4634093
Phenanthrene-3,4-diol|C03164	233.0573796	-1	[M+Na]+	RLZZZVKAURTHCP-UHFFFAOYSA-N	C14H10O2	C1=CC=C2C(=C1)C=CC3=C2C(=C(C=C3)O)O	Phenanthrols	150.9349805
Phenanthrene-3,4-diol|C03164	228.1019796	-1	[M+NH4]+	RLZZZVKAURTHCP-UHFFFAOYSA-N	C14H10O2	C1=CC=C2C(=C1)C=CC3=C2C(=C(C=C3)O)O	Phenanthrols	149.779055
Phosphoguanidinoacetate|C03166	198.0274571	-1	[M+H]+	UUZLOPBEONRDRY-UHFFFAOYSA-N	C3H8N3O5P	C(C(=O)O)N=C(N)NP(=O)(O)O	Alpha amino acids and derivatives	142.1799527
Phosphoguanidinoacetate|C03166	180.0168571	-1	[M+H-H2O]+	UUZLOPBEONRDRY-UHFFFAOYSA-N	C3H8N3O5P	C(C(=O)O)N=C(N)NP(=O)(O)O	Alpha amino acids and derivatives	138.5215689
Phosphoguanidinoacetate|C03166	220.0094571	-1	[M+Na]+	UUZLOPBEONRDRY-UHFFFAOYSA-N	C3H8N3O5P	C(C(=O)O)N=C(N)NP(=O)(O)O	Alpha amino acids and derivatives	146.5595215
Phosphoguanidinoacetate|C03166	215.0540571	-1	[M+NH4]+	UUZLOPBEONRDRY-UHFFFAOYSA-N	C3H8N3O5P	C(C(=O)O)N=C(N)NP(=O)(O)O	Alpha amino acids and derivatives	145.5805118
Phosphonoacetaldehyde|C03167	124.9998453	-1	[M+H]+	YEMKIGUKNDOZEG-UHFFFAOYSA-N	C2H5O4P	C(C=O)P(=O)(O)O	Organic phosphonic acids	129.3327329
Phosphonoacetaldehyde|C03167	106.9892453	-1	[M+H-H2O]+	YEMKIGUKNDOZEG-UHFFFAOYSA-N	C2H5O4P	C(C=O)P(=O)(O)O	Organic phosphonic acids	125.1609337
Phosphonoacetaldehyde|C03167	146.9818453	-1	[M+Na]+	YEMKIGUKNDOZEG-UHFFFAOYSA-N	C2H5O4P	C(C=O)P(=O)(O)O	Organic phosphonic acids	134.3444382
Phosphonoacetaldehyde|C03167	142.0264453	-1	[M+NH4]+	YEMKIGUKNDOZEG-UHFFFAOYSA-N	C2H5O4P	C(C=O)P(=O)(O)O	Organic phosphonic acids	133.2224127
Pyrimidine nucleoside|C03169	214.094832	-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	146.868373
Pyrimidine nucleoside|C03169	196.084232	-1	[M+H-H2O]+	UAGYHIZGHDGMCY-FNCVBFRFSA-N	C9H13N2O4	C1=CN=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O	NA	142.8182549
Pyrimidine nucleoside|C03169	236.076832	-1	[M+Na]+	UAGYHIZGHDGMCY-FNCVBFRFSA-N	C9H13N2O4	C1=CN=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O	NA	151.7218072
Pyrimidine nucleoside|C03169	231.121432	-1	[M+NH4]+	UAGYHIZGHDGMCY-FNCVBFRFSA-N	C9H13N2O4	C1=CN=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O	NA	150.6363879
Trypanothione disulfide|C03170	722.2960311	-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	255.1807302
Trypanothione disulfide|C03170	704.2854311	-1	[M+H-H2O]+	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	254.9343628
Trypanothione disulfide|C03170	744.2780311	-1	[M+Na]+	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	255.407795
Trypanothione disulfide|C03170	739.3226311	-1	[M+NH4]+	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	255.3636457
S-Methyl-L-methionine|C03172	165.0818248	-1	[M+H]+	YDBYJHTYSHBBAU-YFKPBYRVSA-O	C6H14NO2S	C[S+](C)CC[C@@H](C(=O)O)N	Methionine and derivatives	133.3271347
S-Methyl-L-methionine|C03172	147.0712248	-1	[M+H-H2O]+	YDBYJHTYSHBBAU-YFKPBYRVSA-O	C6H14NO2S	C[S+](C)CC[C@@H](C(=O)O)N	Methionine and derivatives	129.68201
S-Methyl-L-methionine|C03172	187.0638248	-1	[M+Na]+	YDBYJHTYSHBBAU-YFKPBYRVSA-O	C6H14NO2S	C[S+](C)CC[C@@H](C(=O)O)N	Methionine and derivatives	137.6931424
S-Methyl-L-methionine|C03172	182.1084248	-1	[M+NH4]+	YDBYJHTYSHBBAU-YFKPBYRVSA-O	C6H14NO2S	C[S+](C)CC[C@@H](C(=O)O)N	Methionine and derivatives	136.71694
S-Methylthioglycolate|C03173	107.0161505	-1	[M+H]+	HGTBAIVLETUVCG-UHFFFAOYSA-N	C3H6O2S	CSCC(=O)O	Straight chain fatty acids	124.6413693
S-Methylthioglycolate|C03173	89.0055505	-1	[M+H-H2O]+	HGTBAIVLETUVCG-UHFFFAOYSA-N	C3H6O2S	CSCC(=O)O	Straight chain fatty acids	120.4207125
S-Methylthioglycolate|C03173	128.9981505	-1	[M+Na]+	HGTBAIVLETUVCG-UHFFFAOYSA-N	C3H6O2S	CSCC(=O)O	Straight chain fatty acids	129.7145434
S-Methylthioglycolate|C03173	124.0427505	-1	[M+NH4]+	HGTBAIVLETUVCG-UHFFFAOYSA-N	C3H6O2S	CSCC(=O)O	Straight chain fatty acids	128.5784868
S-Succinylglutathione|C03174	408.1071504	-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	185.5244838
S-Succinylglutathione|C03174	390.0965504	-1	[M+H-H2O]+	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	183.528763
S-Succinylglutathione|C03174	430.0891504	-1	[M+Na]+	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	187.871388
S-Succinylglutathione|C03174	425.1337504	-1	[M+NH4]+	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	187.3508774
Shikimate 3-phosphate|C03175	255.026454	-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	155.4425211
Shikimate 3-phosphate|C03175	237.015854	-1	[M+H-H2O]+	QYOJSKGCWNAKGW-PBXRRBTRSA-N	C7H11O8P	C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)OP(=O)(O)O)O)O	Monoalkyl phosphates	151.8461742
Shikimate 3-phosphate|C03175	277.008454	-1	[M+Na]+	QYOJSKGCWNAKGW-PBXRRBTRSA-N	C7H11O8P	C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)OP(=O)(O)O)O)O	Monoalkyl phosphates	159.74043
Shikimate 3-phosphate|C03175	272.053054	-1	[M+NH4]+	QYOJSKGCWNAKGW-PBXRRBTRSA-N	C7H11O8P	C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)OP(=O)(O)O)O)O	Monoalkyl phosphates	158.7803935
Steroid hydroperoxide|C03176	293.2475305	-1	[M+H]+	HJVRTUSHHWYOIN-UHFFFAOYSA-N	C19H32O2	CC12CCCC1C3CCC4CC(CCC4(C3CC2)C)OO	Androstane steroids	177.500637
Steroid hydroperoxide|C03176	275.2369305	-1	[M+H-H2O]+	HJVRTUSHHWYOIN-UHFFFAOYSA-N	C19H32O2	CC12CCCC1C3CCC4CC(CCC4(C3CC2)C)OO	Androstane steroids	174.4630421
Steroid hydroperoxide|C03176	315.2295305	-1	[M+Na]+	HJVRTUSHHWYOIN-UHFFFAOYSA-N	C19H32O2	CC12CCCC1C3CCC4CC(CCC4(C3CC2)C)OO	Androstane steroids	181.1197626
Steroid hydroperoxide|C03176	310.2741305	-1	[M+NH4]+	HJVRTUSHHWYOIN-UHFFFAOYSA-N	C19H32O2	CC12CCCC1C3CCC4CC(CCC4(C3CC2)C)OO	Androstane steroids	180.3124245
Streptamine phosphate|C03177	259.0689876	-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	157.028892
Streptamine phosphate|C03177	241.0583876	-1	[M+H-H2O]+	JOZGBZPOJJCPEP-XGNJAFTASA-N	C6H15N2O7P	[C@H]1([C@H](C([C@H]([C@@H](C1O)N)O)OP(=O)(O)O)O)N	Aminocyclitols	153.5490867
Streptamine phosphate|C03177	281.0509876	-1	[M+Na]+	JOZGBZPOJJCPEP-XGNJAFTASA-N	C6H15N2O7P	[C@H]1([C@H](C([C@H]([C@@H](C1O)N)O)OP(=O)(O)O)O)N	Aminocyclitols	161.1844119
Streptamine phosphate|C03177	276.0955876	-1	[M+NH4]+	JOZGBZPOJJCPEP-XGNJAFTASA-N	C6H15N2O7P	[C@H]1([C@H](C([C@H]([C@@H](C1O)N)O)OP(=O)(O)O)O)N	Aminocyclitols	160.256486
Tetrahydroxypteridine|C03178	197.0305546	-1	[M+H]+	MVKRISPIRVEPFM-UHFFFAOYSA-N	C6H4N4O4	C12=C(NC(=O)C(=O)N1)NC(=O)NC2=O	Pteridines and derivatives	140.1440383
Tetrahydroxypteridine|C03178	179.0199546	-1	[M+H-H2O]+	MVKRISPIRVEPFM-UHFFFAOYSA-N	C6H4N4O4	C12=C(NC(=O)C(=O)N1)NC(=O)NC2=O	Pteridines and derivatives	135.8581197
Tetrahydroxypteridine|C03178	219.0125546	-1	[M+Na]+	MVKRISPIRVEPFM-UHFFFAOYSA-N	C6H4N4O4	C12=C(NC(=O)C(=O)N1)NC(=O)NC2=O	Pteridines and derivatives	145.2866751
Tetrahydroxypteridine|C03178	214.0571546	-1	[M+NH4]+	MVKRISPIRVEPFM-UHFFFAOYSA-N	C6H4N4O4	C12=C(NC(=O)C(=O)N1)NC(=O)NC2=O	Pteridines and derivatives	144.135932
Z-Gly-Pro-Leu-Gly-Pro|C03183	574.2871635	-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	230.1063739
Z-Gly-Pro-Leu-Gly-Pro|C03183	556.2765635	-1	[M+H-H2O]+	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	229.0558221
Z-Gly-Pro-Leu-Gly-Pro|C03183	596.2691635	-1	[M+Na]+	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	231.3044658
Z-Gly-Pro-Leu-Gly-Pro|C03183	591.3137635	-1	[M+NH4]+	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	231.042445
Zinc protoporphyrin-9|C03184	625.178798	-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	240.2191602
Zinc protoporphyrin-9|C03184	607.168198	-1	[M+H-H2O]+	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	238.718651
Zinc protoporphyrin-9|C03184	647.160798	-1	[M+Na]+	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	241.9705732
Zinc protoporphyrin-9|C03184	642.205398	-1	[M+NH4]+	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	241.5834259
dTDP-6-deoxy-beta-L-talose|C03187	549.0881416	-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	213.1604366
dTDP-6-deoxy-beta-L-talose|C03187	531.0775416	-1	[M+H-H2O]+	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	211.6217481
dTDP-6-deoxy-beta-L-talose|C03187	571.0701416	-1	[M+Na]+	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	214.9468381
dTDP-6-deoxy-beta-L-talose|C03187	566.1147416	-1	[M+NH4]+	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	214.552921
(+)-Bornyl diphosphate|C03190	315.0757264	-1	[M+H]+	VZPAJODTZAAANV-ZCUBBSJVSA-N	C10H20O7P2	CC1(C2CCC1([C@H](C2)OP(=O)(O)OP(=O)(O)O)C)C	Bicyclic monoterpenoids	168.5566382
(+)-Bornyl diphosphate|C03190	297.0651264	-1	[M+H-H2O]+	VZPAJODTZAAANV-ZCUBBSJVSA-N	C10H20O7P2	CC1(C2CCC1([C@H](C2)OP(=O)(O)OP(=O)(O)O)C)C	Bicyclic monoterpenoids	165.6182616
(+)-Bornyl diphosphate|C03190	337.0577264	-1	[M+Na]+	VZPAJODTZAAANV-ZCUBBSJVSA-N	C10H20O7P2	CC1(C2CCC1([C@H](C2)OP(=O)(O)OP(=O)(O)O)C)C	Bicyclic monoterpenoids	172.0512167
(+)-Bornyl diphosphate|C03190	332.1023264	-1	[M+NH4]+	VZPAJODTZAAANV-ZCUBBSJVSA-N	C10H20O7P2	CC1(C2CCC1([C@H](C2)OP(=O)(O)OP(=O)(O)O)C)C	Bicyclic monoterpenoids	171.2722834
(R)-1-Aminopropan-2-ol|C03194	76.07571398	-1	[M+H]+	HXKKHQJGJAFBHI-GSVOUGTGSA-N	C3H9NO	C[C@H](CN)O	1,2-aminoalcohols	122.7072349
(R)-1-Aminopropan-2-ol|C03194	58.06511398	-1	[M+H-H2O]+	HXKKHQJGJAFBHI-GSVOUGTGSA-N	C3H9NO	C[C@H](CN)O	1,2-aminoalcohols	118.2369091
(R)-1-Aminopropan-2-ol|C03194	98.05771398	-1	[M+Na]+	HXKKHQJGJAFBHI-GSVOUGTGSA-N	C3H9NO	C[C@H](CN)O	1,2-aminoalcohols	128.0880161
(R)-1-Aminopropan-2-ol|C03194	93.10231398	-1	[M+NH4]+	HXKKHQJGJAFBHI-GSVOUGTGSA-N	C3H9NO	C[C@H](CN)O	1,2-aminoalcohols	126.8823457
(R)-10-Hydroxystearate|C03195	301.2737453	-1	[M+H]+	PAZZVPKITDJCPV-QGZVFWFLSA-N	C18H36O3	CCCCCCCC[C@H](CCCCCCCCC(=O)O)O	Long-chain fatty acids	185.8427993
(R)-10-Hydroxystearate|C03195	283.2631453	-1	[M+H-H2O]+	PAZZVPKITDJCPV-QGZVFWFLSA-N	C18H36O3	CCCCCCCC[C@H](CCCCCCCCC(=O)O)O	Long-chain fatty acids	182.9942264
(R)-10-Hydroxystearate|C03195	323.2557453	-1	[M+Na]+	PAZZVPKITDJCPV-QGZVFWFLSA-N	C18H36O3	CCCCCCCC[C@H](CCCCCCCCC(=O)O)O	Long-chain fatty acids	189.2355569
(R)-10-Hydroxystearate|C03195	318.3003453	-1	[M+NH4]+	PAZZVPKITDJCPV-QGZVFWFLSA-N	C18H36O3	CCCCCCCC[C@H](CCCCCCCCC(=O)O)O	Long-chain fatty acids	188.4788288
(S)-4-Hydroxymandelate|C03198	169.0495588	-1	[M+H]+	YHXHKYRQLYQUIH-ZETCQYMHSA-N	C8H8O4	C1=CC(=CC=C1[C@@H](C(=O)O)O)O	1-hydroxy-2-unsubstituted benzenoids	136.8451086
(S)-4-Hydroxymandelate|C03198	151.0389588	-1	[M+H-H2O]+	YHXHKYRQLYQUIH-ZETCQYMHSA-N	C8H8O4	C1=CC(=CC=C1[C@@H](C(=O)O)O)O	1-hydroxy-2-unsubstituted benzenoids	132.4736208
(S)-4-Hydroxymandelate|C03198	191.0315588	-1	[M+Na]+	YHXHKYRQLYQUIH-ZETCQYMHSA-N	C8H8O4	C1=CC(=CC=C1[C@@H](C(=O)O)O)O	1-hydroxy-2-unsubstituted benzenoids	142.0937625
(S)-4-Hydroxymandelate|C03198	186.0761588	-1	[M+NH4]+	YHXHKYRQLYQUIH-ZETCQYMHSA-N	C8H8O4	C1=CC(=CC=C1[C@@H](C(=O)O)O)O	1-hydroxy-2-unsubstituted benzenoids	140.9189721
1,2-Didecanoylglycerol|C03199	401.3261749	-1	[M+H]+	GNSDEDOVXZDMKM-NRFANRHFSA-N	C23H44O5	CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC	1,2-diacylglycerols	209.8548857
1,2-Didecanoylglycerol|C03199	383.3155749	-1	[M+H-H2O]+	GNSDEDOVXZDMKM-NRFANRHFSA-N	C23H44O5	CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC	1,2-diacylglycerols	208.1031368
1,2-Didecanoylglycerol|C03199	423.3081749	-1	[M+Na]+	GNSDEDOVXZDMKM-NRFANRHFSA-N	C23H44O5	CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC	1,2-diacylglycerols	211.9100799
1,2-Didecanoylglycerol|C03199	418.3527749	-1	[M+NH4]+	GNSDEDOVXZDMKM-NRFANRHFSA-N	C23H44O5	CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC	1,2-diacylglycerols	211.4547435
1-Hydroxy-2-naphthoate|C03203	189.0546442	-1	[M+H]+	SJJCQDRGABAVBB-UHFFFAOYSA-N	C11H8O3	C1=CC=C2C(=C1)C=CC(=C2O)C(=O)O	Naphthalenecarboxylic acids	139.8908283
1-Hydroxy-2-naphthoate|C03203	171.0440442	-1	[M+H-H2O]+	SJJCQDRGABAVBB-UHFFFAOYSA-N	C11H8O3	C1=CC=C2C(=C1)C=CC(=C2O)C(=O)O	Naphthalenecarboxylic acids	135.4995445
1-Hydroxy-2-naphthoate|C03203	211.0366442	-1	[M+Na]+	SJJCQDRGABAVBB-UHFFFAOYSA-N	C11H8O3	C1=CC=C2C(=C1)C=CC(=C2O)C(=O)O	Naphthalenecarboxylic acids	145.1622766
1-Hydroxy-2-naphthoate|C03203	206.0812442	-1	[M+NH4]+	SJJCQDRGABAVBB-UHFFFAOYSA-N	C11H8O3	C1=CC=C2C(=C1)C=CC(=C2O)C(=O)O	Naphthalenecarboxylic acids	143.9824775
10-Formyldihydrofolate|C03204	472.1575462	-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	201.6753301
10-Formyldihydrofolate|C03204	454.1469462	-1	[M+H-H2O]+	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	199.8617114
10-Formyldihydrofolate|C03204	494.1395462	-1	[M+Na]+	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	203.7975361
10-Formyldihydrofolate|C03204	489.1841462	-1	[M+NH4]+	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	203.3279052
11-Deoxycorticosterone|C03205	331.2267951	-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	183.5990756
11-Deoxycorticosterone|C03205	313.2161951	-1	[M+H-H2O]+	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	180.766651
11-Deoxycorticosterone|C03205	353.2087951	-1	[M+Na]+	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	186.9672213
11-Deoxycorticosterone|C03205	348.2533951	-1	[M+NH4]+	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	186.2165093
5a,11a-Dehydrotetracycline|C03206	443.1449158	-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	200.2376278
5a,11a-Dehydrotetracycline|C03206	425.1343158	-1	[M+H-H2O]+	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	197.9012632
5a,11a-Dehydrotetracycline|C03206	465.1269158	-1	[M+Na]+	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	202.9970872
5a,11a-Dehydrotetracycline|C03206	460.1715158	-1	[M+NH4]+	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	202.383885
16-Dehydroprogesterone|C03207	313.2162304	-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	179.292668
16-Dehydroprogesterone|C03207	295.2056304	-1	[M+H-H2O]+	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	176.2422031
16-Dehydroprogesterone|C03207	335.1982304	-1	[M+Na]+	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	182.927487
16-Dehydroprogesterone|C03207	330.2428304	-1	[M+NH4]+	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	182.1166112
2,2'-Dihydroxybiphenyl|C03209	187.0753796	-1	[M+H]+	IMHDGJOMLMDPJN-UHFFFAOYSA-N	C12H10O2	C1=CC=C(C(=C1)C2=CC=CC=C2O)O	Biphenyls and derivatives	139.6482247
2,2'-Dihydroxybiphenyl|C03209	169.0647796	-1	[M+H-H2O]+	IMHDGJOMLMDPJN-UHFFFAOYSA-N	C12H10O2	C1=CC=C(C(=C1)C2=CC=CC=C2O)O	Biphenyls and derivatives	135.1049339
2,2'-Dihydroxybiphenyl|C03209	209.0573796	-1	[M+Na]+	IMHDGJOMLMDPJN-UHFFFAOYSA-N	C12H10O2	C1=CC=C(C(=C1)C2=CC=CC=C2O)O	Biphenyls and derivatives	145.1055896
2,2'-Dihydroxybiphenyl|C03209	204.1019796	-1	[M+NH4]+	IMHDGJOMLMDPJN-UHFFFAOYSA-N	C12H10O2	C1=CC=C(C(=C1)C2=CC=CC=C2O)O	Biphenyls and derivatives	143.8838449
Alanopine|C03210	162.0761079	-1	[M+H]+	FIOHTMQGSFVHEZ-UHFFFAOYSA-N	C6H11NO4	CC(C(=O)O)NC(C)C(=O)O	Alanine and derivatives	137.7267391
Alanopine|C03210	144.0655079	-1	[M+H-H2O]+	FIOHTMQGSFVHEZ-UHFFFAOYSA-N	C6H11NO4	CC(C(=O)O)NC(C)C(=O)O	Alanine and derivatives	133.9396137
Alanopine|C03210	184.0581079	-1	[M+Na]+	FIOHTMQGSFVHEZ-UHFFFAOYSA-N	C6H11NO4	CC(C(=O)O)NC(C)C(=O)O	Alanine and derivatives	142.2652317
Alanopine|C03210	179.1027079	-1	[M+NH4]+	FIOHTMQGSFVHEZ-UHFFFAOYSA-N	C6H11NO4	CC(C(=O)O)NC(C)C(=O)O	Alanine and derivatives	141.2502288
2,4-Dihydroxypteridine|C03212	165.0407254	-1	[M+H]+	UYEUUXMDVNYCAM-UHFFFAOYSA-N	C6H4N4O2	C1=CN=C2C(=N1)C(=O)NC(=O)N2	Pteridines and derivatives	134.1605801
2,4-Dihydroxypteridine|C03212	147.0301254	-1	[M+H-H2O]+	UYEUUXMDVNYCAM-UHFFFAOYSA-N	C6H4N4O2	C1=CN=C2C(=N1)C(=O)NC(=O)N2	Pteridines and derivatives	129.5799771
2,4-Dihydroxypteridine|C03212	187.0227254	-1	[M+Na]+	UYEUUXMDVNYCAM-UHFFFAOYSA-N	C6H4N4O2	C1=CN=C2C(=N1)C(=O)NC(=O)N2	Pteridines and derivatives	139.6651611
2,4-Dihydroxypteridine|C03212	182.0673254	-1	[M+NH4]+	UYEUUXMDVNYCAM-UHFFFAOYSA-N	C6H4N4O2	C1=CN=C2C(=N1)C(=O)NC(=O)N2	Pteridines and derivatives	138.4326143
2-Amino-3-oxobutanoate|C03214	118.0498931	-1	[M+H]+	SAUCHDKDCUROAO-UHFFFAOYSA-N	C4H7NO3	CC(=O)C(C(=O)O)N	L-alpha-amino acids	128.8447278
2-Amino-3-oxobutanoate|C03214	100.0392931	-1	[M+H-H2O]+	SAUCHDKDCUROAO-UHFFFAOYSA-N	C4H7NO3	CC(=O)C(C(=O)O)N	L-alpha-amino acids	124.6161085
2-Amino-3-oxobutanoate|C03214	140.0318931	-1	[M+Na]+	SAUCHDKDCUROAO-UHFFFAOYSA-N	C4H7NO3	CC(=O)C(C(=O)O)N	L-alpha-amino acids	133.9256516
2-Amino-3-oxobutanoate|C03214	135.0764931	-1	[M+NH4]+	SAUCHDKDCUROAO-UHFFFAOYSA-N	C4H7NO3	CC(=O)C(C(=O)O)N	L-alpha-amino acids	132.7880362
2-Carboxy-D-arabinitol|C03215	197.0656028	-1	[M+H]+	XONDRGRALZTVKD-ZMIZWQJLSA-N	C6H12O7	C([C@H]([C@H]([C@](CO)(C(=O)O)O)O)O)O	Hydroxy fatty acids	142.1109501
2-Carboxy-D-arabinitol|C03215	179.0550028	-1	[M+H-H2O]+	XONDRGRALZTVKD-ZMIZWQJLSA-N	C6H12O7	C([C@H]([C@H]([C@](CO)(C(=O)O)O)O)O)O	Hydroxy fatty acids	138.4118949
2-Carboxy-D-arabinitol|C03215	219.0476028	-1	[M+Na]+	XONDRGRALZTVKD-ZMIZWQJLSA-N	C6H12O7	C([C@H]([C@H]([C@](CO)(C(=O)O)O)O)O)O	Hydroxy fatty acids	146.5398278
2-Carboxy-D-arabinitol|C03215	214.0922028	-1	[M+NH4]+	XONDRGRALZTVKD-ZMIZWQJLSA-N	C6H12O7	C([C@H]([C@H]([C@](CO)(C(=O)O)O)O)O)O	Hydroxy fatty acids	145.5497349
2-Hydroxy-3-oxoadipate|C03217	177.039388	-1	[M+H]+	DVIFFQAOYQDXGL-UHFFFAOYSA-N	C6H8O6	C(CC(=O)O)C(=O)C(C(=O)O)O	Medium-chain keto acids and derivatives	138.9709585
2-Hydroxy-3-oxoadipate|C03217	159.028788	-1	[M+H-H2O]+	DVIFFQAOYQDXGL-UHFFFAOYSA-N	C6H8O6	C(CC(=O)O)C(=O)C(C(=O)O)O	Medium-chain keto acids and derivatives	135.1120718
2-Hydroxy-3-oxoadipate|C03217	199.021388	-1	[M+Na]+	DVIFFQAOYQDXGL-UHFFFAOYSA-N	C6H8O6	C(CC(=O)O)C(=O)C(C(=O)O)O	Medium-chain keto acids and derivatives	143.5961548
2-Hydroxy-3-oxoadipate|C03217	194.065988	-1	[M+NH4]+	DVIFFQAOYQDXGL-UHFFFAOYSA-N	C6H8O6	C(CC(=O)O)C(=O)C(C(=O)O)O	Medium-chain keto acids and derivatives	142.5616911
2-Methylaminoadenosine|C03218	297.1306031	-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	169.0265078
2-Methylaminoadenosine|C03218	279.1200031	-1	[M+H-H2O]+	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	165.7111395
2-Methylaminoadenosine|C03218	319.1126031	-1	[M+Na]+	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	172.9797162
2-Methylaminoadenosine|C03218	314.1572031	-1	[M+NH4]+	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	172.097546
(E)-2-Methylpropanal oxime|C03219	88.07571398	-1	[M+H]+	SYJPAKDNFZLSMV-HWKANZROSA-N	C4H9NO	CC(C)/C=N/O	Aldoximes	122.7310629
(E)-2-Methylpropanal oxime|C03219	70.06511398	-1	[M+H-H2O]+	SYJPAKDNFZLSMV-HWKANZROSA-N	C4H9NO	CC(C)/C=N/O	Aldoximes	118.3409129
(E)-2-Methylpropanal oxime|C03219	110.057714	-1	[M+Na]+	SYJPAKDNFZLSMV-HWKANZROSA-N	C4H9NO	CC(C)/C=N/O	Aldoximes	128.0124451
(E)-2-Methylpropanal oxime|C03219	105.102314	-1	[M+NH4]+	SYJPAKDNFZLSMV-HWKANZROSA-N	C4H9NO	CC(C)/C=N/O	Aldoximes	126.829328
2-trans-Dodecenoyl-CoA|C03221	948.2739247	-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	279.5869007
2-trans-Dodecenoyl-CoA|C03221	930.2633247	-1	[M+H-H2O]+	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	280.1502974
2-trans-Dodecenoyl-CoA|C03221	970.2559247	-1	[M+Na]+	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	278.8483906
2-trans-Dodecenoyl-CoA|C03221	965.3005247	-1	[M+NH4]+	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	279.0197101
3,4-Dihydroxyphthalate|C03223	199.023738	-1	[M+H]+	QXGJCWSBOZXWOV-UHFFFAOYSA-N	C8H6O6	C1=CC(=C(C(=C1C(=O)O)C(=O)O)O)O	Hydroxybenzoic acid derivatives	142.0688937
3,4-Dihydroxyphthalate|C03223	181.013138	-1	[M+H-H2O]+	QXGJCWSBOZXWOV-UHFFFAOYSA-N	C8H6O6	C1=CC(=C(C(=C1C(=O)O)C(=O)O)O)O	Hydroxybenzoic acid derivatives	137.9559282
3,4-Dihydroxyphthalate|C03223	221.005738	-1	[M+Na]+	QXGJCWSBOZXWOV-UHFFFAOYSA-N	C8H6O6	C1=CC(=C(C(=C1C(=O)O)C(=O)O)O)O	Hydroxybenzoic acid derivatives	147.0003254
3,4-Dihydroxyphthalate|C03223	216.050338	-1	[M+NH4]+	QXGJCWSBOZXWOV-UHFFFAOYSA-N	C8H6O6	C1=CC(=C(C(=C1C(=O)O)C(=O)O)O)O	Hydroxybenzoic acid derivatives	145.8972017
3,5-Dibromo-L-tyrosine|C03224	337.9022174	-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	164.7533604
3,5-Dibromo-L-tyrosine|C03224	319.8916174	-1	[M+H-H2O]+	COESHZUDRKCEPA-ZETCQYMHSA-N	C9H9Br2NO3	C1=C(C=C(C(=C1Br)O)Br)C[C@@H](C(=O)O)N	Tyrosine and derivatives	161.4992583
3,5-Dibromo-L-tyrosine|C03224	359.8842174	-1	[M+Na]+	COESHZUDRKCEPA-ZETCQYMHSA-N	C9H9Br2NO3	C1=C(C=C(C(=C1Br)O)Br)C[C@@H](C(=O)O)N	Tyrosine and derivatives	168.6300417
3,5-Dibromo-L-tyrosine|C03224	354.9288174	-1	[M+NH4]+	COESHZUDRKCEPA-ZETCQYMHSA-N	C9H9Br2NO3	C1=C(C=C(C(=C1Br)O)Br)C[C@@H](C(=O)O)N	Tyrosine and derivatives	167.7652869
3,5-Dinitro-L-tyrosine|C03225	272.0513497	-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	157.3837031
3,5-Dinitro-L-tyrosine|C03225	254.0407497	-1	[M+H-H2O]+	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	153.864879
3,5-Dinitro-L-tyrosine|C03225	294.0333497	-1	[M+Na]+	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	161.5869501
3,5-Dinitro-L-tyrosine|C03225	289.0779497	-1	[M+NH4]+	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	160.6482546
3-Demethylubiquinone-9|C03226	781.6129617	-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	294.7781022
3-Demethylubiquinone-9|C03226	763.6023617	-1	[M+H-H2O]+	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	294.242859
3-Demethylubiquinone-9|C03226	803.5949617	-1	[M+Na]+	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	295.3885157
3-Demethylubiquinone-9|C03226	798.6395617	-1	[M+NH4]+	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	295.2550111
3-Hydroxycyclohexanone|C03228	115.0753796	-1	[M+H]+	TWEVQGUWCLBRMJ-UHFFFAOYSA-N	C6H10O2	C1CC(CC(=O)C1)O	Cyclic alcohols and derivatives	126.027986
3-Hydroxycyclohexanone|C03228	97.0647796	-1	[M+H-H2O]+	TWEVQGUWCLBRMJ-UHFFFAOYSA-N	C6H10O2	C1CC(CC(=O)C1)O	Cyclic alcohols and derivatives	121.237771
3-Hydroxycyclohexanone|C03228	137.0573796	-1	[M+Na]+	TWEVQGUWCLBRMJ-UHFFFAOYSA-N	C6H10O2	C1CC(CC(=O)C1)O	Cyclic alcohols and derivatives	131.7922948
3-Hydroxycyclohexanone|C03228	132.1019796	-1	[M+NH4]+	TWEVQGUWCLBRMJ-UHFFFAOYSA-N	C6H10O2	C1CC(CC(=O)C1)O	Cyclic alcohols and derivatives	130.5008315
(Indol-3-yl)glycolaldehyde|C03230	176.0706286	-1	[M+H]+	XKZDNWMDLGQXML-UHFFFAOYSA-N	C10H9NO2	C1=CC=C2C(=C1)C(=CN2)C(C=O)O	3-alkylindoles	138.6127755
(Indol-3-yl)glycolaldehyde|C03230	158.0600286	-1	[M+H-H2O]+	XKZDNWMDLGQXML-UHFFFAOYSA-N	C10H9NO2	C1=CC=C2C(=C1)C(=CN2)C(C=O)O	3-alkylindoles	134.1809001
(Indol-3-yl)glycolaldehyde|C03230	198.0526286	-1	[M+Na]+	XKZDNWMDLGQXML-UHFFFAOYSA-N	C10H9NO2	C1=CC=C2C(=C1)C(=CN2)C(C=O)O	3-alkylindoles	143.9345149
(Indol-3-yl)glycolaldehyde|C03230	193.0972286	-1	[M+NH4]+	XKZDNWMDLGQXML-UHFFFAOYSA-N	C10H9NO2	C1=CC=C2C(=C1)C(=CN2)C(C=O)O	3-alkylindoles	142.7433087
3-Methylglutaconyl-CoA|C03231	894.1542033	-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	262.4724144
3-Methylglutaconyl-CoA|C03231	876.1436033	-1	[M+H-H2O]+	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	263.0289974
3-Methylglutaconyl-CoA|C03231	916.1362033	-1	[M+Na]+	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	261.7332909
3-Methylglutaconyl-CoA|C03231	911.1808033	-1	[M+NH4]+	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	261.9056037
3-Phosphonooxypyruvate|C03232	184.9845892	-1	[M+H]+	LFLUCDOSQPJJBE-UHFFFAOYSA-N	C3H5O7P	C(C(=O)C(=O)O)OP(=O)(O)O	Glycerone phosphates	139.050945
3-Phosphonooxypyruvate|C03232	166.9739892	-1	[M+H-H2O]+	LFLUCDOSQPJJBE-UHFFFAOYSA-N	C3H5O7P	C(C(=O)C(=O)O)OP(=O)(O)O	Glycerone phosphates	135.2241268
3-Phosphonooxypyruvate|C03232	206.9665892	-1	[M+Na]+	LFLUCDOSQPJJBE-UHFFFAOYSA-N	C3H5O7P	C(C(=O)C(=O)O)OP(=O)(O)O	Glycerone phosphates	143.6367624
3-Phosphonooxypyruvate|C03232	202.0111892	-1	[M+NH4]+	LFLUCDOSQPJJBE-UHFFFAOYSA-N	C3H5O7P	C(C(=O)C(=O)O)OP(=O)(O)O	Glycerone phosphates	142.6111978
4,5-Dihydroxyphthalate|C03233	199.023738	-1	[M+H]+	YZBCICVNBHNLTK-UHFFFAOYSA-N	C8H6O6	C1=C(C(=CC(=C1O)O)C(=O)O)C(=O)O	Hydroxybenzoic acid derivatives	141.9751071
4,5-Dihydroxyphthalate|C03233	181.013138	-1	[M+H-H2O]+	YZBCICVNBHNLTK-UHFFFAOYSA-N	C8H6O6	C1=C(C(=CC(=C1O)O)C(=O)O)C(=O)O	Hydroxybenzoic acid derivatives	137.8630167
4,5-Dihydroxyphthalate|C03233	221.005738	-1	[M+Na]+	YZBCICVNBHNLTK-UHFFFAOYSA-N	C8H6O6	C1=C(C(=CC(=C1O)O)C(=O)O)C(=O)O	Hydroxybenzoic acid derivatives	146.9054846
4,5-Dihydroxyphthalate|C03233	216.050338	-1	[M+NH4]+	YZBCICVNBHNLTK-UHFFFAOYSA-N	C8H6O6	C1=C(C(=CC(=C1O)O)C(=O)O)C(=O)O	Hydroxybenzoic acid derivatives	145.8025972
4-Hydroxypheoxyacetate|C03235	169.0495588	-1	[M+H]+	PKGWLCZTTHWKIZ-UHFFFAOYSA-N	C8H8O4	C1=CC(=CC=C1O)OCC(=O)O	Phenoxyacetic acid derivatives	135.8838665
4-Hydroxypheoxyacetate|C03235	151.0389588	-1	[M+H-H2O]+	PKGWLCZTTHWKIZ-UHFFFAOYSA-N	C8H8O4	C1=CC(=CC=C1O)OCC(=O)O	Phenoxyacetic acid derivatives	131.5987825
4-Hydroxypheoxyacetate|C03235	191.0315588	-1	[M+Na]+	PKGWLCZTTHWKIZ-UHFFFAOYSA-N	C8H8O4	C1=CC(=CC=C1O)OCC(=O)O	Phenoxyacetic acid derivatives	141.0272103
4-Hydroxypheoxyacetate|C03235	186.0761588	-1	[M+NH4]+	PKGWLCZTTHWKIZ-UHFFFAOYSA-N	C8H8O4	C1=CC(=CC=C1O)OCC(=O)O	Phenoxyacetic acid derivatives	139.8761443
5-Hydroxypentanoyl-CoA|C03237	868.1749388	-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	257.266017
5-Hydroxypentanoyl-CoA|C03237	850.1643388	-1	[M+H-H2O]+	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	257.7862094
5-Hydroxypentanoyl-CoA|C03237	890.1569388	-1	[M+Na]+	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	256.5698085
5-Hydroxypentanoyl-CoA|C03237	885.2015388	-1	[M+NH4]+	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	256.732592
6-Amino-2-oxohexanoate|C03239	146.0811933	-1	[M+H]+	GWENQMVPLJAMAE-UHFFFAOYSA-N	C6H11NO3	C(CCN)CC(=O)C(=O)O	Medium-chain keto acids and derivatives	132.6433376
6-Amino-2-oxohexanoate|C03239	128.0705933	-1	[M+H-H2O]+	GWENQMVPLJAMAE-UHFFFAOYSA-N	C6H11NO3	C(CCN)CC(=O)C(=O)O	Medium-chain keto acids and derivatives	128.6192803
6-Amino-2-oxohexanoate|C03239	168.0631933	-1	[M+Na]+	GWENQMVPLJAMAE-UHFFFAOYSA-N	C6H11NO3	C(CCN)CC(=O)C(=O)O	Medium-chain keto acids and derivatives	137.4723971
6-Amino-2-oxohexanoate|C03239	163.1077933	-1	[M+NH4]+	GWENQMVPLJAMAE-UHFFFAOYSA-N	C6H11NO3	C(CCN)CC(=O)C(=O)O	Medium-chain keto acids and derivatives	136.3917639
6-Deoxyerythronolide B|C03240	387.2741392	-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	196.8272836
6-Deoxyerythronolide B|C03240	369.2635392	-1	[M+H-H2O]+	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	194.0897851
6-Deoxyerythronolide B|C03240	409.2561392	-1	[M+Na]+	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	200.0779288
6-Deoxyerythronolide B|C03240	404.3007392	-1	[M+NH4]+	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	199.3538566
6-Hydroxyhexan-6-olide|C03241	131.0702943	-1	[M+H]+	FXIBGWAZMBWMLW-UHFFFAOYSA-N	C6H10O3	C1CCC(=O)OC(C1)O	Lactones	127.084918
6-Hydroxyhexan-6-olide|C03241	113.0596943	-1	[M+H-H2O]+	FXIBGWAZMBWMLW-UHFFFAOYSA-N	C6H10O3	C1CCC(=O)OC(C1)O	Lactones	122.22346
6-Hydroxyhexan-6-olide|C03241	153.0522943	-1	[M+Na]+	FXIBGWAZMBWMLW-UHFFFAOYSA-N	C6H10O3	C1CCC(=O)OC(C1)O	Lactones	132.9350883
6-Hydroxyhexan-6-olide|C03241	148.0968943	-1	[M+NH4]+	FXIBGWAZMBWMLW-UHFFFAOYSA-N	C6H10O3	C1CCC(=O)OC(C1)O	Lactones	131.6243741
Dihomo-gamma-linolenate|C03242	307.2631806	-1	[M+H]+	HOBAELRKJCKHQD-QNEBEIHSSA-N	C20H34O2	CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O	Long-chain fatty acids	184.5504708
Dihomo-gamma-linolenate|C03242	289.2525806	-1	[M+H-H2O]+	HOBAELRKJCKHQD-QNEBEIHSSA-N	C20H34O2	CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O	Long-chain fatty acids	181.6469115
Dihomo-gamma-linolenate|C03242	329.2451806	-1	[M+Na]+	HOBAELRKJCKHQD-QNEBEIHSSA-N	C20H34O2	CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O	Long-chain fatty acids	188.0111698
Dihomo-gamma-linolenate|C03242	324.2897806	-1	[M+NH4]+	HOBAELRKJCKHQD-QNEBEIHSSA-N	C20H34O2	CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O	Long-chain fatty acids	187.2390466
9,10-Phenanthroquinone|C03243	209.0597296	-1	[M+H]+	YYVYAPXYZVYDHN-UHFFFAOYSA-N	C14H8O2	C1=CC=C2C(=C1)C3=CC=CC=C3C(=O)C2=O	Phenanthraquinones	144.5055793
9,10-Phenanthroquinone|C03243	191.0491296	-1	[M+H-H2O]+	YYVYAPXYZVYDHN-UHFFFAOYSA-N	C14H8O2	C1=CC=C2C(=C1)C3=CC=CC=C3C(=O)C2=O	Phenanthraquinones	140.1851493
9,10-Phenanthroquinone|C03243	231.0417296	-1	[M+Na]+	YYVYAPXYZVYDHN-UHFFFAOYSA-N	C14H8O2	C1=CC=C2C(=C1)C3=CC=CC=C3C(=O)C2=O	Phenanthraquinones	149.6897684
9,10-Phenanthroquinone|C03243	226.0863296	-1	[M+NH4]+	YYVYAPXYZVYDHN-UHFFFAOYSA-N	C14H8O2	C1=CC=C2C(=C1)C3=CC=CC=C3C(=O)C2=O	Phenanthraquinones	148.5297122
ADPribose 2'-phosphate|C03246	640.0453044	-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	223.3795711
ADPribose 2'-phosphate|C03246	622.0347044	-1	[M+H-H2O]+	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	222.3943275
ADPribose 2'-phosphate|C03246	662.0273044	-1	[M+Na]+	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	224.4936645
ADPribose 2'-phosphate|C03246	657.0719044	-1	[M+NH4]+	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	224.2509851
Acetylenedicarboxylate|C03248	115.0026086	-1	[M+H]+	YTIVTFGABIZHHX-UHFFFAOYSA-N	C4H2O4	C(#CC(=O)O)C(=O)O	Dicarboxylic acids and derivatives	125.9028718
Acetylenedicarboxylate|C03248	96.9920086	-1	[M+H-H2O]+	YTIVTFGABIZHHX-UHFFFAOYSA-N	C4H2O4	C(#CC(=O)O)C(=O)O	Dicarboxylic acids and derivatives	121.5852652
Acetylenedicarboxylate|C03248	136.9846086	-1	[M+Na]+	YTIVTFGABIZHHX-UHFFFAOYSA-N	C4H2O4	C(#CC(=O)O)C(=O)O	Dicarboxylic acids and derivatives	131.0931428
Acetylenedicarboxylate|C03248	132.0292086	-1	[M+NH4]+	YTIVTFGABIZHHX-UHFFFAOYSA-N	C4H2O4	C(#CC(=O)O)C(=O)O	Dicarboxylic acids and derivatives	129.9308085
Aldohexose 6-phosphate|C03251	261.0370187	-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	155.5506851
Aldohexose 6-phosphate|C03251	243.0264187	-1	[M+H-H2O]+	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	152.2604479
Aldohexose 6-phosphate|C03251	283.0190187	-1	[M+Na]+	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	159.4773863
Aldohexose 6-phosphate|C03251	278.0636187	-1	[M+NH4]+	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	158.6007944
Cetraxate benzyl ester|C03256	396.2169586	-1	[M+H]+	LPWHBGUXJFSETQ-UHFFFAOYSA-N	C24H29NO4	C1CC(CCC1CN)C(=O)OC2=CC=C(C=C2)CCC(=O)OCC3=CC=CC=C3	Phenol esters	197.4476745
Cetraxate benzyl ester|C03256	378.2063586	-1	[M+H-H2O]+	LPWHBGUXJFSETQ-UHFFFAOYSA-N	C24H29NO4	C1CC(CCC1CN)C(=O)OC2=CC=C(C=C2)CCC(=O)OCC3=CC=CC=C3	Phenol esters	195.1185409
Cetraxate benzyl ester|C03256	418.1989586	-1	[M+Na]+	LPWHBGUXJFSETQ-UHFFFAOYSA-N	C24H29NO4	C1CC(CCC1CN)C(=O)OC2=CC=C(C=C2)CCC(=O)OCC3=CC=CC=C3	Phenol esters	200.198953
Cetraxate benzyl ester|C03256	413.2435586	-1	[M+NH4]+	LPWHBGUXJFSETQ-UHFFFAOYSA-N	C24H29NO4	C1CC(CCC1CN)C(=O)OC2=CC=C(C=C2)CCC(=O)OCC3=CC=CC=C3	Phenol esters	199.5875368
Coproporphyrinogen III|C03263	661.3232147	-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	251.6634152
Coproporphyrinogen III|C03263	643.3126147	-1	[M+H-H2O]+	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	250.7738526
Coproporphyrinogen III|C03263	683.3052147	-1	[M+Na]+	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	252.6759011
Coproporphyrinogen III|C03263	678.3498147	-1	[M+NH4]+	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	252.4546712
(R)-2-Hydroxyisocaproate|C03264	133.0859443	-1	[M+H]+	LVRFTAZAXQPQHI-RXMQYKEDSA-N	C6H12O3	CC(C)C[C@H](C(=O)O)O	Hydroxy fatty acids	131.9759778
(R)-2-Hydroxyisocaproate|C03264	115.0753443	-1	[M+H-H2O]+	LVRFTAZAXQPQHI-RXMQYKEDSA-N	C6H12O3	CC(C)C[C@H](C(=O)O)O	Hydroxy fatty acids	127.879403
(R)-2-Hydroxyisocaproate|C03264	155.0679443	-1	[M+Na]+	LVRFTAZAXQPQHI-RXMQYKEDSA-N	C6H12O3	CC(C)C[C@H](C(=O)O)O	Hydroxy fatty acids	136.8943814
(R)-2-Hydroxyisocaproate|C03264	150.1125443	-1	[M+NH4]+	LVRFTAZAXQPQHI-RXMQYKEDSA-N	C6H12O3	CC(C)C[C@H](C(=O)O)O	Hydroxy fatty acids	135.7935295
beta-D-Fructose 2-phosphate|C03267	261.0370187	-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	155.9867556
beta-D-Fructose 2-phosphate|C03267	243.0264187	-1	[M+H-H2O]+	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	152.4140317
beta-D-Fructose 2-phosphate|C03267	283.0190187	-1	[M+Na]+	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	160.2558176
beta-D-Fructose 2-phosphate|C03267	278.0636187	-1	[M+NH4]+	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	159.3022845
D-galacto-Hexodialdose|C03269	179.0550381	-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	140.4132153
D-galacto-Hexodialdose|C03269	161.0444381	-1	[M+H-H2O]+	LABWFKZNXLWHGQ-SVZMEOIVSA-N	C6H10O6	C(=O)[C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O	Monosaccharides	136.1077695
D-galacto-Hexodialdose|C03269	201.0370381	-1	[M+Na]+	LABWFKZNXLWHGQ-SVZMEOIVSA-N	C6H10O6	C(=O)[C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O	Monosaccharides	145.5803514
D-galacto-Hexodialdose|C03269	196.0816381	-1	[M+NH4]+	LABWFKZNXLWHGQ-SVZMEOIVSA-N	C6H10O6	C(=O)[C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O	Monosaccharides	144.4240231
5-Oxopentanoate|C03273	117.0546442	-1	[M+H]+	VBKPPDYGFUZOAJ-UHFFFAOYSA-N	C5H8O3	C(CC=O)CC(=O)O	Straight chain fatty acids	127.5860544
5-Oxopentanoate|C03273	99.0440442	-1	[M+H-H2O]+	VBKPPDYGFUZOAJ-UHFFFAOYSA-N	C5H8O3	C(CC=O)CC(=O)O	Straight chain fatty acids	123.3703227
5-Oxopentanoate|C03273	139.0366442	-1	[M+Na]+	VBKPPDYGFUZOAJ-UHFFFAOYSA-N	C5H8O3	C(CC=O)CC(=O)O	Straight chain fatty acids	132.6515281
5-Oxopentanoate|C03273	134.0812442	-1	[M+NH4]+	VBKPPDYGFUZOAJ-UHFFFAOYSA-N	C5H8O3	C(CC=O)CC(=O)O	Straight chain fatty acids	131.5173685
Glycerophosphoglycerol|C03274	247.0577542	-1	[M+H]+	LLCSXHMJULHSJN-UHFFFAOYSA-N	C6H15O8P	C(C(COP(=O)(O)OCC(CO)O)O)O	Dialkyl phosphates	151.8794839
Glycerophosphoglycerol|C03274	229.0471542	-1	[M+H-H2O]+	LLCSXHMJULHSJN-UHFFFAOYSA-N	C6H15O8P	C(C(COP(=O)(O)OCC(CO)O)O)O	Dialkyl phosphates	148.6556905
Glycerophosphoglycerol|C03274	269.0397542	-1	[M+Na]+	LLCSXHMJULHSJN-UHFFFAOYSA-N	C6H15O8P	C(C(COP(=O)(O)OCC(CO)O)O)O	Dialkyl phosphates	155.7261927
Glycerophosphoglycerol|C03274	264.0843542	-1	[M+NH4]+	LLCSXHMJULHSJN-UHFFFAOYSA-N	C6H15O8P	C(C(COP(=O)(O)OCC(CO)O)O)O	Dialkyl phosphates	154.8675275
Imidazol-5-yl-pyruvate|C03277	155.0451421	-1	[M+H]+	JEJNWEREQWMOHB-UHFFFAOYSA-N	C6H6N2O3	C1=C(NC=N1)CC(=O)C(=O)O	Imidazolyl carboxylic acids and derivatives	132.6087697
Imidazol-5-yl-pyruvate|C03277	137.0345421	-1	[M+H-H2O]+	JEJNWEREQWMOHB-UHFFFAOYSA-N	C6H6N2O3	C1=C(NC=N1)CC(=O)C(=O)O	Imidazolyl carboxylic acids and derivatives	128.1904451
Imidazol-5-yl-pyruvate|C03277	177.0271421	-1	[M+Na]+	JEJNWEREQWMOHB-UHFFFAOYSA-N	C6H6N2O3	C1=C(NC=N1)CC(=O)C(=O)O	Imidazolyl carboxylic acids and derivatives	137.9158856
Imidazol-5-yl-pyruvate|C03277	172.0717421	-1	[M+NH4]+	JEJNWEREQWMOHB-UHFFFAOYSA-N	C6H6N2O3	C1=C(NC=N1)CC(=O)C(=O)O	Imidazolyl carboxylic acids and derivatives	136.7277936
Inosine-5'-carboxylate|C03280	313.0778988	-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	168.6553638
Inosine-5'-carboxylate|C03280	295.0672988	-1	[M+H-H2O]+	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	165.4157962
Inosine-5'-carboxylate|C03280	335.0598988	-1	[M+Na]+	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	172.515653
Inosine-5'-carboxylate|C03280	330.1044988	-1	[M+NH4]+	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	171.6544656
Kanamycin A 3'-phosphate|C03281	565.2116888	-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	221.1914271
Kanamycin A 3'-phosphate|C03281	547.2010888	-1	[M+H-H2O]+	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	219.9872103
Kanamycin A 3'-phosphate|C03281	587.1936888	-1	[M+Na]+	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	222.5741622
Kanamycin A 3'-phosphate|C03281	582.2382888	-1	[M+NH4]+	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	222.2707996
L-2,4-Diaminobutanoate|C03283	119.0815276	-1	[M+H]+	OGNSCSPNOLGXSM-VKHMYHEASA-N	C4H10N2O2	C(CN)[C@@H](C(=O)O)N	Alpha amino acids	128.7073834
L-2,4-Diaminobutanoate|C03283	101.0709276	-1	[M+H-H2O]+	OGNSCSPNOLGXSM-VKHMYHEASA-N	C4H10N2O2	C(CN)[C@@H](C(=O)O)N	Alpha amino acids	124.5247319
L-2,4-Diaminobutanoate|C03283	141.0635276	-1	[M+Na]+	OGNSCSPNOLGXSM-VKHMYHEASA-N	C4H10N2O2	C(CN)[C@@H](C(=O)O)N	Alpha amino acids	133.7320877
L-2,4-Diaminobutanoate|C03283	136.1081276	-1	[M+NH4]+	OGNSCSPNOLGXSM-VKHMYHEASA-N	C4H10N2O2	C(CN)[C@@H](C(=O)O)N	Alpha amino acids	132.607156
L-Glutamyl 5-phosphate|C03287	228.0267884	-1	[M+H]+	PJRXVIJAERNUIP-VKHMYHEASA-N	C5H10NO7P	C(CC(=O)OP(=O)(O)O)[C@@H](C(=O)O)N	Glutamic acid and derivatives	148.1104395
L-Glutamyl 5-phosphate|C03287	210.0161884	-1	[M+H-H2O]+	PJRXVIJAERNUIP-VKHMYHEASA-N	C5H10NO7P	C(CC(=O)OP(=O)(O)O)[C@@H](C(=O)O)N	Glutamic acid and derivatives	144.6003028
L-Glutamyl 5-phosphate|C03287	250.0087884	-1	[M+Na]+	PJRXVIJAERNUIP-VKHMYHEASA-N	C5H10NO7P	C(CC(=O)OP(=O)(O)O)[C@@H](C(=O)O)N	Glutamic acid and derivatives	152.3071916
L-Glutamyl 5-phosphate|C03287	245.0533884	-1	[M+NH4]+	PJRXVIJAERNUIP-VKHMYHEASA-N	C5H10NO7P	C(CC(=O)OP(=O)(O)O)[C@@H](C(=O)O)N	Glutamic acid and derivatives	151.3695694
L-xylo-Hexulonolactone|C03289	177.039388	-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	138.2578756
L-xylo-Hexulonolactone|C03289	159.028788	-1	[M+H-H2O]+	KRGQEOSDQHTZMX-GDGKWOGESA-N	C6H8O6	C([C@@H]([C@@H]1[C@@H](C(=O)C(=O)O1)O)O)O	Gamma butyrolactones	133.9952066
L-xylo-Hexulonolactone|C03289	199.021388	-1	[M+Na]+	KRGQEOSDQHTZMX-GDGKWOGESA-N	C6H8O6	C([C@@H]([C@@H]1[C@@H](C(=O)C(=O)O1)O)O)O	Gamma butyrolactones	143.3733543
L-xylo-Hexulonolactone|C03289	194.065988	-1	[M+NH4]+	KRGQEOSDQHTZMX-GDGKWOGESA-N	C6H8O6	C([C@@H]([C@@H]1[C@@H](C(=O)C(=O)O1)O)O)O	Gamma butyrolactones	142.2286175
L-threo-3-Phenylserine|C03290	182.0811933	-1	[M+H]+	VHVGNTVUSQUXPS-JGVFFNPUSA-N	C9H11NO3	C1=CC=C(C=C1)[C@H]([C@@H](C(=O)O)N)O	Phenylalanine and derivatives	141.2499624
L-threo-3-Phenylserine|C03290	164.0705933	-1	[M+H-H2O]+	VHVGNTVUSQUXPS-JGVFFNPUSA-N	C9H11NO3	C1=CC=C(C=C1)[C@H]([C@@H](C(=O)O)N)O	Phenylalanine and derivatives	137.017943
L-threo-3-Phenylserine|C03290	204.0631933	-1	[M+Na]+	VHVGNTVUSQUXPS-JGVFFNPUSA-N	C9H11NO3	C1=CC=C(C=C1)[C@H]([C@@H](C(=O)O)N)O	Phenylalanine and derivatives	146.3275225
L-threo-3-Phenylserine|C03290	199.1077933	-1	[M+NH4]+	VHVGNTVUSQUXPS-JGVFFNPUSA-N	C9H11NO3	C1=CC=C(C=C1)[C@H]([C@@H](C(=O)O)N)O	Phenylalanine and derivatives	145.1913816
Mercaptoacetyl-Phe-Leu|C03292	353.1529784	-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	182.9608039
Mercaptoacetyl-Phe-Leu|C03292	335.1423784	-1	[M+H-H2O]+	FFURXGIJWDIUDN-KBPBESRZSA-N	C17H24N2O4S	CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CS	Peptides	180.3280865
Mercaptoacetyl-Phe-Leu|C03292	375.1349784	-1	[M+Na]+	FFURXGIJWDIUDN-KBPBESRZSA-N	C17H24N2O4S	CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CS	Peptides	186.0826907
Mercaptoacetyl-Phe-Leu|C03292	370.1795784	-1	[M+NH4]+	FFURXGIJWDIUDN-KBPBESRZSA-N	C17H24N2O4S	CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CS	Peptides	185.3877291
N2-Succinyl-L-arginine|C03296	275.1350198	-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	159.6147189
N2-Succinyl-L-arginine|C03296	257.1244198	-1	[M+H-H2O]+	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	156.6410461
N2-Succinyl-L-arginine|C03296	297.1170198	-1	[M+Na]+	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	163.1558122
N2-Succinyl-L-arginine|C03296	292.1616198	-1	[M+NH4]+	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	162.3660674
Nalpha-Methylhistidine|C03298	170.0924267	-1	[M+H]+	CYZKJBZEIFWZSR-LURJTMIESA-N	C7H11N3O2	CN[C@@H](CC1=CN=CN1)C(=O)O	Histidine and derivatives	138.0333128
Nalpha-Methylhistidine|C03298	152.0818267	-1	[M+H-H2O]+	CYZKJBZEIFWZSR-LURJTMIESA-N	C7H11N3O2	CN[C@@H](CC1=CN=CN1)C(=O)O	Histidine and derivatives	133.7956082
Nalpha-Methylhistidine|C03298	192.0744267	-1	[M+Na]+	CYZKJBZEIFWZSR-LURJTMIESA-N	C7H11N3O2	CN[C@@H](CC1=CN=CN1)C(=O)O	Histidine and derivatives	143.1188135
Nalpha-Methylhistidine|C03298	187.1190267	-1	[M+NH4]+	CYZKJBZEIFWZSR-LURJTMIESA-N	C7H11N3O2	CN[C@@H](CC1=CN=CN1)C(=O)O	Histidine and derivatives	141.9807874
O-Decanoyl-L-carnitine|C03299	316.2482588	-1	[M+H]+	LZOSYCMHQXPBFU-OAHLLOKOSA-N	C17H33NO4	CCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	Acyl carnitines	186.9735363
O-Decanoyl-L-carnitine|C03299	298.2376588	-1	[M+H-H2O]+	LZOSYCMHQXPBFU-OAHLLOKOSA-N	C17H33NO4	CCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	Acyl carnitines	184.4215063
O-Decanoyl-L-carnitine|C03299	338.2302588	-1	[M+Na]+	LZOSYCMHQXPBFU-OAHLLOKOSA-N	C17H33NO4	CCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	Acyl carnitines	190.0030971
O-Decanoyl-L-carnitine|C03299	333.2748588	-1	[M+NH4]+	LZOSYCMHQXPBFU-OAHLLOKOSA-N	C17H33NO4	CCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	Acyl carnitines	189.3283588
O-beta-D-Xylosylzeatin|C03300	352.1615689	-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	184.9859415
O-beta-D-Xylosylzeatin|C03300	334.1509689	-1	[M+H-H2O]+	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	182.0348824
O-beta-D-Xylosylzeatin|C03300	374.1435689	-1	[M+Na]+	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	188.4938452
O-beta-D-Xylosylzeatin|C03300	369.1881689	-1	[M+NH4]+	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	187.7121122
Prolyl-2-naphthylamide|C03305	241.1335633	-1	[M+H]+	IEZATIIUZVDELT-UHFFFAOYSA-N	C15H16N2O	C1CC(NC1)C(=O)NC2=CC3=CC=CC=C3C=C2	Proline and derivatives	157.4846875
Prolyl-2-naphthylamide|C03305	223.1229633	-1	[M+H-H2O]+	IEZATIIUZVDELT-UHFFFAOYSA-N	C15H16N2O	C1CC(NC1)C(=O)NC2=CC3=CC=CC=C3C=C2	Proline and derivatives	153.641755
Prolyl-2-naphthylamide|C03305	263.1155633	-1	[M+Na]+	IEZATIIUZVDELT-UHFFFAOYSA-N	C15H16N2O	C1CC(NC1)C(=O)NC2=CC3=CC=CC=C3C=C2	Proline and derivatives	162.084525
Prolyl-2-naphthylamide|C03305	258.1601633	-1	[M+NH4]+	IEZATIIUZVDELT-UHFFFAOYSA-N	C15H16N2O	C1CC(NC1)C(=O)NC2=CC3=CC=CC=C3C=C2	Proline and derivatives	161.0563374
Strictosidine aglycone|C03309	369.1809074	-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	190.4993671
Strictosidine aglycone|C03309	351.1703074	-1	[M+H-H2O]+	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	187.4888851
Strictosidine aglycone|C03309	391.1629074	-1	[M+Na]+	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	194.0809092
Strictosidine aglycone|C03309	386.2075074	-1	[M+NH4]+	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	193.2824685
Thien-2-ylacetonitrile|C03311	124.0215702	-1	[M+H]+	CLSHQIDDCJTHAJ-UHFFFAOYSA-N	C6H5NS	C1=CSC(=C1)CC#N	Heteroaromatic compounds	122.5302435
Thien-2-ylacetonitrile|C03311	106.0109702	-1	[M+H-H2O]+	CLSHQIDDCJTHAJ-UHFFFAOYSA-N	C6H5NS	C1=CSC(=C1)CC#N	Heteroaromatic compounds	117.7507143
Thien-2-ylacetonitrile|C03311	146.0035702	-1	[M+Na]+	CLSHQIDDCJTHAJ-UHFFFAOYSA-N	C6H5NS	C1=CSC(=C1)CC#N	Heteroaromatic compounds	128.2809743
Thien-2-ylacetonitrile|C03311	141.0481702	-1	[M+NH4]+	CLSHQIDDCJTHAJ-UHFFFAOYSA-N	C6H5NS	C1=CSC(=C1)CC#N	Heteroaromatic compounds	126.9926225
Urate D-ribonucleotide|C03312	381.0442294	-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	178.7766087
Urate D-ribonucleotide|C03312	363.0336294	-1	[M+H-H2O]+	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	175.9830408
Urate D-ribonucleotide|C03312	403.0262294	-1	[M+Na]+	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	182.0913019
Urate D-ribonucleotide|C03312	398.0708294	-1	[M+NH4]+	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	181.3532144
Phylloquinol|C03313	453.3727312	-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	222.154263
Phylloquinol|C03313	435.3621312	-1	[M+H-H2O]+	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	220.167527
Phylloquinol|C03313	475.3547312	-1	[M+Na]+	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	224.5051644
Phylloquinol|C03313	470.3993312	-1	[M+NH4]+	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	223.9823138
Xanthine-8-carboxylate|C03314	197.0305546	-1	[M+H]+	VRZJGNXBSRQZGM-UHFFFAOYSA-N	C6H4N4O4	C12=C(NC(=O)NC1=O)N=C(N2)C(=O)O	Xanthines	140.8681086
Xanthine-8-carboxylate|C03314	179.0199546	-1	[M+H-H2O]+	VRZJGNXBSRQZGM-UHFFFAOYSA-N	C6H4N4O4	C12=C(NC(=O)NC1=O)N=C(N2)C(=O)O	Xanthines	136.6671001
Xanthine-8-carboxylate|C03314	219.0125546	-1	[M+Na]+	VRZJGNXBSRQZGM-UHFFFAOYSA-N	C6H4N4O4	C12=C(NC(=O)NC1=O)N=C(N2)C(=O)O	Xanthines	145.9069648
Xanthine-8-carboxylate|C03314	214.0571546	-1	[M+NH4]+	VRZJGNXBSRQZGM-UHFFFAOYSA-N	C6H4N4O4	C12=C(NC(=O)NC1=O)N=C(N2)C(=O)O	Xanthines	144.7796294
(6S)-Hydroxyhyoscyamine|C03325	306.1700084	-1	[M+H]+	WTQYWNWRJNXDEG-KHXRNHLQSA-N	C17H23NO4	CN1C2C[C@@H](CC1C(C2)O)OC(=O)C(CO)C3=CC=CC=C3	Tropane alkaloids	175.0490051
(6S)-Hydroxyhyoscyamine|C03325	288.1594084	-1	[M+H-H2O]+	WTQYWNWRJNXDEG-KHXRNHLQSA-N	C17H23NO4	CN1C2C[C@@H](CC1C(C2)O)OC(=O)C(CO)C3=CC=CC=C3	Tropane alkaloids	171.907822
(6S)-Hydroxyhyoscyamine|C03325	328.1520084	-1	[M+Na]+	WTQYWNWRJNXDEG-KHXRNHLQSA-N	C17H23NO4	CN1C2C[C@@H](CC1C(C2)O)OC(=O)C(CO)C3=CC=CC=C3	Tropane alkaloids	178.790407
(6S)-Hydroxyhyoscyamine|C03325	323.1966084	-1	[M+NH4]+	WTQYWNWRJNXDEG-KHXRNHLQSA-N	C17H23NO4	CN1C2C[C@@H](CC1C(C2)O)OC(=O)C(CO)C3=CC=CC=C3	Tropane alkaloids	177.9559043
(Ac)2-L-Lys-D-Ala-D-Ala|C03326	373.2081848	-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	188.5867802
(Ac)2-L-Lys-D-Ala-D-Ala|C03326	355.1975848	-1	[M+H-H2O]+	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	186.3105536
(Ac)2-L-Lys-D-Ala-D-Ala|C03326	395.1901848	-1	[M+Na]+	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	191.2760011
(Ac)2-L-Lys-D-Ala-D-Ala|C03326	390.2347848	-1	[M+NH4]+	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	190.6783336
(R)-2-(n-Propyl)-malate|C03328	177.0757736	-1	[M+H]+	KLURIVUFKOVPER-UHFFFAOYSA-N	C7H12O5	CCCC(CC(=O)O)(C(=O)O)O	Medium-chain hydroxy acids and derivatives	140.6732713
(R)-2-(n-Propyl)-malate|C03328	159.0651736	-1	[M+H-H2O]+	KLURIVUFKOVPER-UHFFFAOYSA-N	C7H12O5	CCCC(CC(=O)O)(C(=O)O)O	Medium-chain hydroxy acids and derivatives	136.8124151
(R)-2-(n-Propyl)-malate|C03328	199.0577736	-1	[M+Na]+	KLURIVUFKOVPER-UHFFFAOYSA-N	C7H12O5	CCCC(CC(=O)O)(C(=O)O)O	Medium-chain hydroxy acids and derivatives	145.300847
(R)-2-(n-Propyl)-malate|C03328	194.1023736	-1	[M+NH4]+	KLURIVUFKOVPER-UHFFFAOYSA-N	C7H12O5	CCCC(CC(=O)O)(C(=O)O)O	Medium-chain hydroxy acids and derivatives	144.2658491
(S)-Canadine|C03329	340.1543583	-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	182.1103789
(S)-Canadine|C03329	322.1437583	-1	[M+H-H2O]+	VZTUIEROBZXUFA-INIZCTEOSA-N	C20H21NO4	COC1=C(C2=C(C[C@H]3C4=CC5=C(C=C4CCN3C2)OCO5)C=C1)OC	Protoberberine alkaloids and derivatives	178.941777
(S)-Canadine|C03329	362.1363583	-1	[M+Na]+	VZTUIEROBZXUFA-INIZCTEOSA-N	C20H21NO4	COC1=C(C2=C(C[C@H]3C4=CC5=C(C=C4CCN3C2)OCO5)C=C1)OC	Protoberberine alkaloids and derivatives	185.8853532
(S)-Canadine|C03329	357.1809583	-1	[M+NH4]+	VZTUIEROBZXUFA-INIZCTEOSA-N	C20H21NO4	COC1=C(C2=C(C[C@H]3C4=CC5=C(C=C4CCN3C2)OCO5)C=C1)OC	Protoberberine alkaloids and derivatives	185.0432697
2,3,5-Trihydroxytoluene|C03338	141.0546442	-1	[M+H]+	GIGNQZIJYUEWTI-UHFFFAOYSA-N	C7H8O3	CC1=CC(=CC(=C1O)O)O	Hydroxyquinols and derivatives	129.0018141
2,3,5-Trihydroxytoluene|C03338	123.0440442	-1	[M+H-H2O]+	GIGNQZIJYUEWTI-UHFFFAOYSA-N	C7H8O3	CC1=CC(=CC(=C1O)O)O	Hydroxyquinols and derivatives	124.3168593
2,3,5-Trihydroxytoluene|C03338	163.0366442	-1	[M+Na]+	GIGNQZIJYUEWTI-UHFFFAOYSA-N	C7H8O3	CC1=CC(=CC(=C1O)O)O	Hydroxyquinols and derivatives	134.6353393
2,3,5-Trihydroxytoluene|C03338	158.0812442	-1	[M+NH4]+	GIGNQZIJYUEWTI-UHFFFAOYSA-N	C7H8O3	CC1=CC(=CC(=C1O)O)O	Hydroxyquinols and derivatives	133.3735765
L-2,3-Dihydrodipicolinate|C03340	170.0448078	-1	[M+H]+	UWOCFOFVIBZJGH-YFKPBYRVSA-N	C7H7NO4	C1C=CC(=N[C@@H]1C(=O)O)C(=O)O	Alpha amino acids and derivatives	136.3310212
L-2,3-Dihydrodipicolinate|C03340	152.0342078	-1	[M+H-H2O]+	UWOCFOFVIBZJGH-YFKPBYRVSA-N	C7H7NO4	C1C=CC(=N[C@@H]1C(=O)O)C(=O)O	Alpha amino acids and derivatives	131.9114961
L-2,3-Dihydrodipicolinate|C03340	192.0268078	-1	[M+Na]+	UWOCFOFVIBZJGH-YFKPBYRVSA-N	C7H7NO4	C1C=CC(=N[C@@H]1C(=O)O)C(=O)O	Alpha amino acids and derivatives	141.6383664
L-2,3-Dihydrodipicolinate|C03340	187.0714078	-1	[M+NH4]+	UWOCFOFVIBZJGH-YFKPBYRVSA-N	C7H7NO4	C1C=CC(=N[C@@H]1C(=O)O)C(=O)O	Alpha amino acids and derivatives	140.4503401
2-Amino-4-oxopentanoic acid|C03341	132.0655432	-1	[M+H]+	QUCHWTCTBHQQDU-SCSAIBSYSA-N	C5H9NO3	CC(=O)C[C@H](C(=O)O)N	Alpha amino acids	131.0542538
2-Amino-4-oxopentanoic acid|C03341	114.0549432	-1	[M+H-H2O]+	QUCHWTCTBHQQDU-SCSAIBSYSA-N	C5H9NO3	CC(=O)C[C@H](C(=O)O)N	Alpha amino acids	126.9056664
2-Amino-4-oxopentanoic acid|C03341	154.0475432	-1	[M+Na]+	QUCHWTCTBHQQDU-SCSAIBSYSA-N	C5H9NO3	CC(=O)C[C@H](C(=O)O)N	Alpha amino acids	136.0362435
2-Amino-4-oxopentanoic acid|C03341	149.0921432	-1	[M+NH4]+	QUCHWTCTBHQQDU-SCSAIBSYSA-N	C5H9NO3	CC(=O)C[C@H](C(=O)O)N	Alpha amino acids	134.9210486
2-Dehydro-D-galactonate|C03342	195.0499527	-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	142.4794591
2-Dehydro-D-galactonate|C03342	177.0393527	-1	[M+H-H2O]+	VBUYCZFBVCCYFD-UZBSEBFBSA-N	C6H10O7	C([C@H]([C@@H]([C@@H](C(=O)C(=O)O)O)O)O)O	Sugar acids and derivatives	138.7305608
2-Dehydro-D-galactonate|C03342	217.0319527	-1	[M+Na]+	VBUYCZFBVCCYFD-UZBSEBFBSA-N	C6H10O7	C([C@H]([C@@H]([C@@H](C(=O)C(=O)O)O)O)O)O	Sugar acids and derivatives	146.969184
2-Dehydro-D-galactonate|C03342	212.0765527	-1	[M+NH4]+	VBUYCZFBVCCYFD-UZBSEBFBSA-N	C6H10O7	C([C@H]([C@@H]([C@@H](C(=O)C(=O)O)O)O)O)O	Sugar acids and derivatives	145.9653741
2-Ethylhexyl phthalate|C03343	279.1591094	-1	[M+H]+	DJDSLBVSSOQSLW-UHFFFAOYSA-N	C16H22O4	CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)O	Benzoic acid esters	167.5070262
2-Ethylhexyl phthalate|C03343	261.1485094	-1	[M+H-H2O]+	DJDSLBVSSOQSLW-UHFFFAOYSA-N	C16H22O4	CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)O	Benzoic acid esters	164.2594967
2-Ethylhexyl phthalate|C03343	301.1411094	-1	[M+Na]+	DJDSLBVSSOQSLW-UHFFFAOYSA-N	C16H22O4	CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)O	Benzoic acid esters	171.380574
2-Ethylhexyl phthalate|C03343	296.1857094	-1	[M+NH4]+	DJDSLBVSSOQSLW-UHFFFAOYSA-N	C16H22O4	CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)O	Benzoic acid esters	170.5160601
2-Methylacetoacetyl-CoA|C03344	866.1592887	-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	259.7312133
2-Methylacetoacetyl-CoA|C03344	848.1486887	-1	[M+H-H2O]+	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	260.1742878
2-Methylacetoacetyl-CoA|C03344	888.1412887	-1	[M+Na]+	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	259.1277256
2-Methylacetoacetyl-CoA|C03344	883.1858887	-1	[M+NH4]+	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	259.2697428
2-Methylbut-2-enoyl-CoA|C03345	850.1643741	-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	259.5195144
2-Methylbut-2-enoyl-CoA|C03345	832.1537741	-1	[M+H-H2O]+	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	259.8877503
2-Methylbut-2-enoyl-CoA|C03345	872.1463741	-1	[M+Na]+	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	259.006268
2-Methylbut-2-enoyl-CoA|C03345	867.1909741	-1	[M+NH4]+	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	259.1280494
3,5-Dichloro-L-tyrosine|C03347	250.0032486	-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	151.1096119
3,5-Dichloro-L-tyrosine|C03347	231.9926486	-1	[M+H-H2O]+	MPHURJQUHZHALJ-ZETCQYMHSA-N	C9H9Cl2NO3	C1=C(C=C(C(=C1Cl)O)Cl)C[C@@H](C(=O)O)N	Tyrosine and derivatives	147.3976873
3,5-Dichloro-L-tyrosine|C03347	271.9852486	-1	[M+Na]+	MPHURJQUHZHALJ-ZETCQYMHSA-N	C9H9Cl2NO3	C1=C(C=C(C(=C1Cl)O)Cl)C[C@@H](C(=O)O)N	Tyrosine and derivatives	155.548958
3,5-Dichloro-L-tyrosine|C03347	267.0298486	-1	[M+NH4]+	MPHURJQUHZHALJ-ZETCQYMHSA-N	C9H9Cl2NO3	C1=C(C=C(C(=C1Cl)O)Cl)C[C@@H](C(=O)O)N	Tyrosine and derivatives	154.557004
3,6-Dideoxy-L-galactose|C03348	149.080859	-1	[M+H]+	KYPWIZMAJMNPMJ-OMMKOOBNSA-N	C6H12O4	C[C@H]1[C@H](C[C@@H]([C@@H](O1)O)O)O	Hexoses	133.9373719
3,6-Dideoxy-L-galactose|C03348	131.070259	-1	[M+H-H2O]+	KYPWIZMAJMNPMJ-OMMKOOBNSA-N	C6H12O4	C[C@H]1[C@H](C[C@@H]([C@@H](O1)O)O)O	Hexoses	129.356858
3,6-Dideoxy-L-galactose|C03348	171.062859	-1	[M+Na]+	KYPWIZMAJMNPMJ-OMMKOOBNSA-N	C6H12O4	C[C@H]1[C@H](C[C@@H]([C@@H](O1)O)O)O	Hexoses	139.4424728
3,6-Dideoxy-L-galactose|C03348	166.107459	-1	[M+NH4]+	KYPWIZMAJMNPMJ-OMMKOOBNSA-N	C6H12O4	C[C@H]1[C@H](C[C@@H]([C@@H](O1)O)O)O	Hexoses	138.2097495
3-Aminopropanesulfonate|C03349	140.0376142	-1	[M+H]+	SNKZJIOFVMKAOJ-UHFFFAOYSA-N	C3H9NO3S	C(CN)CS(=O)(=O)O	Organosulfonic acids	131.2765353
3-Aminopropanesulfonate|C03349	122.0270142	-1	[M+H-H2O]+	SNKZJIOFVMKAOJ-UHFFFAOYSA-N	C3H9NO3S	C(CN)CS(=O)(=O)O	Organosulfonic acids	127.216665
3-Aminopropanesulfonate|C03349	162.0196142	-1	[M+Na]+	SNKZJIOFVMKAOJ-UHFFFAOYSA-N	C3H9NO3S	C(CN)CS(=O)(=O)O	Organosulfonic acids	136.1501955
3-Aminopropanesulfonate|C03349	157.0642142	-1	[M+NH4]+	SNKZJIOFVMKAOJ-UHFFFAOYSA-N	C3H9NO3S	C(CN)CS(=O)(=O)O	Organosulfonic acids	135.0594239
3-Hydroxybenzyl alcohol|C03351	125.0597296	-1	[M+H]+	OKVJCVWFVRATSG-UHFFFAOYSA-N	C7H8O2	C1=CC(=CC(=C1)O)CO	Benzyl alcohols	125.9938197
3-Hydroxybenzyl alcohol|C03351	107.0491296	-1	[M+H-H2O]+	OKVJCVWFVRATSG-UHFFFAOYSA-N	C7H8O2	C1=CC(=CC(=C1)O)CO	Benzyl alcohols	121.1787751
3-Hydroxybenzyl alcohol|C03351	147.0417296	-1	[M+Na]+	OKVJCVWFVRATSG-UHFFFAOYSA-N	C7H8O2	C1=CC(=CC(=C1)O)CO	Benzyl alcohols	131.7875109
3-Hydroxybenzyl alcohol|C03351	142.0863296	-1	[M+NH4]+	OKVJCVWFVRATSG-UHFFFAOYSA-N	C7H8O2	C1=CC(=CC(=C1)O)CO	Benzyl alcohols	130.4895122
3-Methoxybenzyl alcohol|C03352	139.0753796	-1	[M+H]+	IIGNZLVHOZEOPV-UHFFFAOYSA-N	C8H10O2	COC1=CC=CC(=C1)CO	Benzyl alcohols	128.5982255
3-Methoxybenzyl alcohol|C03352	121.0647796	-1	[M+H-H2O]+	IIGNZLVHOZEOPV-UHFFFAOYSA-N	C8H10O2	COC1=CC=CC(=C1)CO	Benzyl alcohols	123.9130523
3-Methoxybenzyl alcohol|C03352	161.0573796	-1	[M+Na]+	IIGNZLVHOZEOPV-UHFFFAOYSA-N	C8H10O2	COC1=CC=CC(=C1)CO	Benzyl alcohols	134.2322263
3-Methoxybenzyl alcohol|C03352	156.1019796	-1	[M+NH4]+	IIGNZLVHOZEOPV-UHFFFAOYSA-N	C8H10O2	COC1=CC=CC(=C1)CO	Benzyl alcohols	132.9703362
3-Methylthiopropanamine|C03354	106.0685204	-1	[M+H]+	KKYSBGWCYXYOHA-UHFFFAOYSA-N	C4H11NS	CSCCCN	Dialkylthioethers	124.3736167
3-Methylthiopropanamine|C03354	88.0579204	-1	[M+H-H2O]+	KKYSBGWCYXYOHA-UHFFFAOYSA-N	C4H11NS	CSCCCN	Dialkylthioethers	120.1764236
3-Methylthiopropanamine|C03354	128.0505204	-1	[M+Na]+	KKYSBGWCYXYOHA-UHFFFAOYSA-N	C4H11NS	CSCCCN	Dialkylthioethers	129.4180956
3-Methylthiopropanamine|C03354	123.0951204	-1	[M+NH4]+	KKYSBGWCYXYOHA-UHFFFAOYSA-N	C4H11NS	CSCCCN	Dialkylthioethers	128.2885127
3-Phospho-D-erythronate|C03356	217.010804	-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	146.7217899
3-Phospho-D-erythronate|C03356	199.000204	-1	[M+H-H2O]+	CMVHVKHUWLAUNF-PWNYCUMCSA-N	C4H9O8P	C([C@H]([C@H](C(=O)O)O)OP(=O)(O)O)O	Sugar acids and derivatives	143.1167348
3-Phospho-D-erythronate|C03356	238.992804	-1	[M+Na]+	CMVHVKHUWLAUNF-PWNYCUMCSA-N	C4H9O8P	C([C@H]([C@H](C(=O)O)O)OP(=O)(O)O)O	Sugar acids and derivatives	151.0347436
3-Phospho-D-erythronate|C03356	234.037404	-1	[M+NH4]+	CMVHVKHUWLAUNF-PWNYCUMCSA-N	C4H9O8P	C([C@H]([C@H](C(=O)O)O)OP(=O)(O)O)O	Sugar acids and derivatives	150.070895
4-Acetamidobutanoyl-CoA|C03357	895.1858378	-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	263.5834522
4-Acetamidobutanoyl-CoA|C03357	877.1752378	-1	[M+H-H2O]+	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	264.1623936
4-Acetamidobutanoyl-CoA|C03357	917.1678378	-1	[M+Na]+	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	262.817971
4-Acetamidobutanoyl-CoA|C03357	912.2124378	-1	[M+NH4]+	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	262.9961362
4-Chloro-2-methylphenol|C03359	143.0258426	-1	[M+H]+	RHPUJHQBPORFGV-UHFFFAOYSA-N	C7H7ClO	CC1=C(C=CC(=C1)Cl)O	Ortho cresols	125.9009055
4-Chloro-2-methylphenol|C03359	125.0152426	-1	[M+H-H2O]+	RHPUJHQBPORFGV-UHFFFAOYSA-N	C7H7ClO	CC1=C(C=CC(=C1)Cl)O	Ortho cresols	121.1452538
4-Chloro-2-methylphenol|C03359	165.0078426	-1	[M+Na]+	RHPUJHQBPORFGV-UHFFFAOYSA-N	C7H7ClO	CC1=C(C=CC(=C1)Cl)O	Ortho cresols	131.6209058
4-Chloro-2-methylphenol|C03359	160.0524426	-1	[M+NH4]+	RHPUJHQBPORFGV-UHFFFAOYSA-N	C7H7ClO	CC1=C(C=CC(=C1)Cl)O	Ortho cresols	130.339632
4-Nitrophenyl phosphate|C03360	220.0005736	-1	[M+H]+	XZKIHKMTEMTJQX-UHFFFAOYSA-N	C6H6NO6P	C1=CC(=CC=C1[N+](=O)[O-])OP(=O)(O)O	Phenyl phosphates	145.364865
4-Nitrophenyl phosphate|C03360	201.9899736	-1	[M+H-H2O]+	XZKIHKMTEMTJQX-UHFFFAOYSA-N	C6H6NO6P	C1=CC(=CC=C1[N+](=O)[O-])OP(=O)(O)O	Phenyl phosphates	141.4096037
4-Nitrophenyl phosphate|C03360	241.9825736	-1	[M+Na]+	XZKIHKMTEMTJQX-UHFFFAOYSA-N	C6H6NO6P	C1=CC(=CC=C1[N+](=O)[O-])OP(=O)(O)O	Phenyl phosphates	150.1025494
4-Nitrophenyl phosphate|C03360	237.0271736	-1	[M+NH4]+	XZKIHKMTEMTJQX-UHFFFAOYSA-N	C6H6NO6P	C1=CC(=CC=C1[N+](=O)[O-])OP(=O)(O)O	Phenyl phosphates	149.0432192
5-O-Methyl-myo-inositol|C03365	195.0863383	-1	[M+H]+	DSCFFEYYQKSRSV-MVWKSXLKSA-N	C7H14O6	COC1[C@@H]([C@H](C([C@H]([C@@H]1O)O)O)O)O	Cyclohexanols	145.9378299
5-O-Methyl-myo-inositol|C03365	177.0757383	-1	[M+H-H2O]+	DSCFFEYYQKSRSV-MVWKSXLKSA-N	C7H14O6	COC1[C@@H]([C@H](C([C@H]([C@@H]1O)O)O)O)O	Cyclohexanols	141.9686242
5-O-Methyl-myo-inositol|C03365	217.0683383	-1	[M+Na]+	DSCFFEYYQKSRSV-MVWKSXLKSA-N	C7H14O6	COC1[C@@H]([C@H](C([C@H]([C@@H]1O)O)O)O)O	Cyclohexanols	150.6935516
5-O-Methyl-myo-inositol|C03365	212.1129383	-1	[M+NH4]+	DSCFFEYYQKSRSV-MVWKSXLKSA-N	C7H14O6	COC1[C@@H]([C@H](C([C@H]([C@@H]1O)O)O)O)O	Cyclohexanols	149.6300597
5-Phosphooxy-L-lysine|C03366	243.074073	-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	152.1000658
5-Phosphooxy-L-lysine|C03366	225.063473	-1	[M+H-H2O]+	WLPXLNNUXMDSPG-UHNVWZDZSA-N	C6H15N2O6P	C(C[C@@H](C(=O)O)N)[C@H](CN)OP(=O)(O)O	Alpha amino acids	148.7015678
5-Phosphooxy-L-lysine|C03366	265.056073	-1	[M+Na]+	WLPXLNNUXMDSPG-UHNVWZDZSA-N	C6H15N2O6P	C(C[C@@H](C(=O)O)N)[C@H](CN)OP(=O)(O)O	Alpha amino acids	156.1599093
5-Phosphooxy-L-lysine|C03366	260.100673	-1	[M+NH4]+	WLPXLNNUXMDSPG-UHNVWZDZSA-N	C6H15N2O6P	C(C[C@@H](C(=O)O)N)[C@H](CN)OP(=O)(O)O	Alpha amino acids	155.2532097
6-alpha-Maltosylglucose|C03367	505.1763352	-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	211.9945135
6-alpha-Maltosylglucose|C03367	487.1657352	-1	[M+H-H2O]+	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	210.3378343
6-alpha-Maltosylglucose|C03367	527.1583352	-1	[M+Na]+	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	213.9253045
6-alpha-Maltosylglucose|C03367	522.2029352	-1	[M+NH4]+	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	213.4988065
7''-O-Phosphohygromycin|C03368	608.2062691	-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	228.0289227
7''-O-Phosphohygromycin|C03368	590.1956691	-1	[M+H-H2O]+	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	227.1147612
7''-O-Phosphohygromycin|C03368	630.1882691	-1	[M+Na]+	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	229.0595038
7''-O-Phosphohygromycin|C03368	625.2328691	-1	[M+NH4]+	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	228.8353406
Aminoimidazole ribotide|C03373	296.0642365	-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	164.7085071
Aminoimidazole ribotide|C03373	278.0536365	-1	[M+H-H2O]+	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	161.3339921
Aminoimidazole ribotide|C03373	318.0462365	-1	[M+Na]+	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	168.7336648
Aminoimidazole ribotide|C03373	313.0908365	-1	[M+NH4]+	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	167.8352993
Bilirubin-glucuronoside|C03374	761.3028732	-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	268.1545296
Bilirubin-glucuronoside|C03374	743.2922732	-1	[M+H-H2O]+	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	267.4677655
Bilirubin-glucuronoside|C03374	783.2848732	-1	[M+Na]+	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	268.9230005
Bilirubin-glucuronoside|C03374	778.3294732	-1	[M+NH4]+	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	268.7564354
Norspermidine|C03375	132.1495477	-1	[M+H]+	OTBHHUPVCYLGQO-UHFFFAOYSA-N	C6H17N3	C(CN)CNCCCN	Dialkylamines	129.8215353
Norspermidine|C03375	114.1389477	-1	[M+H-H2O]+	OTBHHUPVCYLGQO-UHFFFAOYSA-N	C6H17N3	C(CN)CNCCCN	Dialkylamines	125.9010668
Norspermidine|C03375	154.1315477	-1	[M+Na]+	OTBHHUPVCYLGQO-UHFFFAOYSA-N	C6H17N3	C(CN)CNCCCN	Dialkylamines	134.525449
Norspermidine|C03375	149.1761477	-1	[M+NH4]+	OTBHHUPVCYLGQO-UHFFFAOYSA-N	C6H17N3	C(CN)CNCCCN	Dialkylamines	133.4729032
D-Glucurono-6,2-lactone|C03387	177.039388	-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	139.3947643
D-Glucurono-6,2-lactone|C03387	159.028788	-1	[M+H-H2O]+	JBQGSJDKHSBLDG-QTBDOELSSA-N	C6H8O6	C(=O)[C@H]1[C@H]([C@@H]([C@@H](C(=O)O1)O)O)O	Gluconolactones	135.0676496
D-Glucurono-6,2-lactone|C03387	199.021388	-1	[M+Na]+	JBQGSJDKHSBLDG-QTBDOELSSA-N	C6H8O6	C(=O)[C@H]1[C@H]([C@@H]([C@@H](C(=O)O1)O)O)O	Gluconolactones	144.588546
D-Glucurono-6,2-lactone|C03387	194.065988	-1	[M+NH4]+	JBQGSJDKHSBLDG-QTBDOELSSA-N	C6H8O6	C(=O)[C@H]1[C@H]([C@@H]([C@@H](C(=O)O1)O)O)O	Gluconolactones	143.4261926
Dimethylsulfonioacetate|C03392	122.0396256	-1	[M+H]+	PSBDWGZCVUAZQS-UHFFFAOYSA-O	C4H9O2S	C[S+](C)CC(=O)O	Carboxylic acid salts	122.4139965
Dimethylsulfonioacetate|C03392	104.0290256	-1	[M+H-H2O]+	PSBDWGZCVUAZQS-UHFFFAOYSA-O	C4H9O2S	C[S+](C)CC(=O)O	Carboxylic acid salts	118.4619157
Dimethylsulfonioacetate|C03392	144.0216256	-1	[M+Na]+	PSBDWGZCVUAZQS-UHFFFAOYSA-O	C4H9O2S	C[S+](C)CC(=O)O	Carboxylic acid salts	127.1583335
Dimethylsulfonioacetate|C03392	139.0662256	-1	[M+NH4]+	PSBDWGZCVUAZQS-UHFFFAOYSA-O	C4H9O2S	C[S+](C)CC(=O)O	Carboxylic acid salts	126.0964999
4-Phospho-D-erythronate|C03393	217.010804	-1	[M+H]+	ZCZXOHUILRHRQJ-PWNYCUMCSA-N	C4H9O8P	C([C@H]([C@H](C(=O)O)O)O)OP(=O)(O)O	Monosaccharide phosphates	146.3738335
4-Phospho-D-erythronate|C03393	199.000204	-1	[M+H-H2O]+	ZCZXOHUILRHRQJ-PWNYCUMCSA-N	C4H9O8P	C([C@H]([C@H](C(=O)O)O)O)OP(=O)(O)O	Monosaccharide phosphates	142.7854031
4-Phospho-D-erythronate|C03393	238.992804	-1	[M+Na]+	ZCZXOHUILRHRQJ-PWNYCUMCSA-N	C4H9O8P	C([C@H]([C@H](C(=O)O)O)O)OP(=O)(O)O	Monosaccharide phosphates	150.6665471
4-Phospho-D-erythronate|C03393	234.037404	-1	[M+NH4]+	ZCZXOHUILRHRQJ-PWNYCUMCSA-N	C4H9O8P	C([C@H]([C@H](C(=O)O)O)O)OP(=O)(O)O	Monosaccharide phosphates	149.7072561
Erythrulose 1-phosphate|C03394	201.0158893	-1	[M+H]+	TZCZUVPSFJZERP-VKHMYHEASA-N	C4H9O7P	C([C@@H](C(=O)COP(=O)(O)O)O)O	Glycerone phosphates	142.3722056
Erythrulose 1-phosphate|C03394	183.0052893	-1	[M+H-H2O]+	TZCZUVPSFJZERP-VKHMYHEASA-N	C4H9O7P	C([C@@H](C(=O)COP(=O)(O)O)O)O	Glycerone phosphates	138.668212
Erythrulose 1-phosphate|C03394	222.9978893	-1	[M+Na]+	TZCZUVPSFJZERP-VKHMYHEASA-N	C4H9O7P	C([C@@H](C(=O)COP(=O)(O)O)O)O	Glycerone phosphates	146.806989
Erythrulose 1-phosphate|C03394	218.0424893	-1	[M+NH4]+	TZCZUVPSFJZERP-VKHMYHEASA-N	C4H9O7P	C([C@@H](C(=O)COP(=O)(O)O)O)O	Glycerone phosphates	145.8155764
L-2,3-Diaminopropanoate|C03401	105.0658776	-1	[M+H]+	PECYZEOJVXMISF-REOHCLBHSA-N	C3H8N2O2	C([C@@H](C(=O)O)N)N	L-alpha-amino acids	127.2301868
L-2,3-Diaminopropanoate|C03401	87.0552776	-1	[M+H-H2O]+	PECYZEOJVXMISF-REOHCLBHSA-N	C3H8N2O2	C([C@@H](C(=O)O)N)N	L-alpha-amino acids	122.9557477
L-2,3-Diaminopropanoate|C03401	127.0478776	-1	[M+Na]+	PECYZEOJVXMISF-REOHCLBHSA-N	C3H8N2O2	C([C@@H](C(=O)O)N)N	L-alpha-amino acids	132.3682934
L-2,3-Diaminopropanoate|C03401	122.0924776	-1	[M+NH4]+	PECYZEOJVXMISF-REOHCLBHSA-N	C3H8N2O2	C([C@@H](C(=O)O)N)N	L-alpha-amino acids	131.2176683
L-Tyrosine methyl ester|C03404	196.0968434	-1	[M+H]+	MWZPENIJLUWBSY-VIFPVBQESA-N	C10H13NO3	COC(=O)[C@H](CC1=CC=C(C=C1)O)N	Tyrosine and derivatives	144.3947721
L-Tyrosine methyl ester|C03404	178.0862434	-1	[M+H-H2O]+	MWZPENIJLUWBSY-VIFPVBQESA-N	C10H13NO3	COC(=O)[C@H](CC1=CC=C(C=C1)O)N	Tyrosine and derivatives	140.3203204
L-Tyrosine methyl ester|C03404	218.0788434	-1	[M+Na]+	MWZPENIJLUWBSY-VIFPVBQESA-N	C10H13NO3	COC(=O)[C@H](CC1=CC=C(C=C1)O)N	Tyrosine and derivatives	149.2793337
L-Tyrosine methyl ester|C03404	213.1234434	-1	[M+NH4]+	MWZPENIJLUWBSY-VIFPVBQESA-N	C10H13NO3	COC(=O)[C@H](CC1=CC=C(C=C1)O)N	Tyrosine and derivatives	148.186762
N-(L-Arginino)succinate|C03406	291.1299344	-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	162.3617368
N-(L-Arginino)succinate|C03406	273.1193344	-1	[M+H-H2O]+	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	159.4820514
N-(L-Arginino)succinate|C03406	313.1119344	-1	[M+Na]+	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	165.7875107
N-(L-Arginino)succinate|C03406	308.1565344	-1	[M+NH4]+	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	165.0238176
N-Acetylgalactosaminate|C03408	236.0765019	-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	151.8588825
N-Acetylgalactosaminate|C03408	218.0659019	-1	[M+H-H2O]+	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	148.1313773
N-Acetylgalactosaminate|C03408	258.0585019	-1	[M+Na]+	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	156.3178766
N-Acetylgalactosaminate|C03408	253.1031019	-1	[M+NH4]+	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	155.3214341
N-Formimino-L-aspartate|C03409	161.0557068	-1	[M+H]+	XTPIFIMCFHNJOH-VKHMYHEASA-N	C5H8N2O4	C([C@@H](C(=O)O)N=CN)C(=O)O	Aspartic acid and derivatives	136.6913289
N-Formimino-L-aspartate|C03409	143.0451068	-1	[M+H-H2O]+	XTPIFIMCFHNJOH-VKHMYHEASA-N	C5H8N2O4	C([C@@H](C(=O)O)N=CN)C(=O)O	Aspartic acid and derivatives	132.7793995
N-Formimino-L-aspartate|C03409	183.0377068	-1	[M+Na]+	XTPIFIMCFHNJOH-VKHMYHEASA-N	C5H8N2O4	C([C@@H](C(=O)O)N=CN)C(=O)O	Aspartic acid and derivatives	141.3822826
N-Formimino-L-aspartate|C03409	178.0823068	-1	[M+NH4]+	XTPIFIMCFHNJOH-VKHMYHEASA-N	C5H8N2O4	C([C@@H](C(=O)O)N=CN)C(=O)O	Aspartic acid and derivatives	140.3328998
N-Glycoloyl-neuraminate|C03410	326.108196	-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	171.1713905
N-Glycoloyl-neuraminate|C03410	308.097596	-1	[M+H-H2O]+	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	168.1032021
N-Glycoloyl-neuraminate|C03410	348.090196	-1	[M+Na]+	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	174.8236664
N-Glycoloyl-neuraminate|C03410	343.134796	-1	[M+NH4]+	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	174.009256
N-Glycosyl-L-asparagine|C03411	295.1136157	-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	164.5819623
N-Glycosyl-L-asparagine|C03411	277.1030157	-1	[M+H-H2O]+	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	161.4309931
N-Glycosyl-L-asparagine|C03411	317.0956157	-1	[M+Na]+	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	168.3357941
N-Glycosyl-L-asparagine|C03411	312.1402157	-1	[M+NH4]+	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	167.4984441
N1,N12-Diacetylspermine|C03413	287.2441764	-1	[M+H]+	NPDTUDWGJMBVEP-UHFFFAOYSA-N	C14H30N4O2	CC(=O)NCCCNCCCCNCCCNC(=O)C	Carboximidic acids	170.6592988
N1,N12-Diacetylspermine|C03413	269.2335764	-1	[M+H-H2O]+	NPDTUDWGJMBVEP-UHFFFAOYSA-N	C14H30N4O2	CC(=O)NCCCNCCCCNCCCNC(=O)C	Carboximidic acids	167.958486
N1,N12-Diacetylspermine|C03413	309.2261764	-1	[M+Na]+	NPDTUDWGJMBVEP-UHFFFAOYSA-N	C14H30N4O2	CC(=O)NCCCNCCCCNCCCNC(=O)C	Carboximidic acids	173.8691318
N1,N12-Diacetylspermine|C03413	304.2707764	-1	[M+NH4]+	NPDTUDWGJMBVEP-UHFFFAOYSA-N	C14H30N4O2	CC(=O)NCCCNCCCCNCCCNC(=O)C	Carboximidic acids	173.1538868
N2-Malonyl-D-tryptophan|C03414	291.0975717	-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	165.1255479
N2-Malonyl-D-tryptophan|C03414	273.0869717	-1	[M+H-H2O]+	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	161.8257306
N2-Malonyl-D-tryptophan|C03414	313.0795717	-1	[M+Na]+	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	169.0609261
N2-Malonyl-D-tryptophan|C03414	308.1241717	-1	[M+NH4]+	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	168.182665
N2-Succinyl-L-ornithine|C03415	233.1132217	-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	150.7155239
N2-Succinyl-L-ornithine|C03415	215.1026217	-1	[M+H-H2O]+	VWXQFHJBQHTHMK-LURJTMIESA-N	C9H16N2O5	C(C[C@@H](C(=O)O)NC(=O)CCC(=O)O)CN	N-acyl-alpha amino acids	147.4368255
N2-Succinyl-L-ornithine|C03415	255.0952217	-1	[M+Na]+	VWXQFHJBQHTHMK-LURJTMIESA-N	C9H16N2O5	C(C[C@@H](C(=O)O)NC(=O)CCC(=O)O)CN	N-acyl-alpha amino acids	154.6301017
N2-Succinyl-L-ornithine|C03415	250.1398217	-1	[M+NH4]+	VWXQFHJBQHTHMK-LURJTMIESA-N	C9H16N2O5	C(C[C@@H](C(=O)O)NC(=O)CCC(=O)O)CN	N-acyl-alpha amino acids	153.7560564
N6,N6-Dimethyladenosine|C03416	296.1353542	-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	168.9946535
N6,N6-Dimethyladenosine|C03416	278.1247542	-1	[M+H-H2O]+	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	165.686701
N6,N6-Dimethyladenosine|C03416	318.1173542	-1	[M+Na]+	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	172.9391042
N6,N6-Dimethyladenosine|C03416	313.1619542	-1	[M+NH4]+	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	172.0588799
N(omega)-Nitro-L-arginine|C03417	220.104054	-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	147.5292269
N(omega)-Nitro-L-arginine|C03417	202.093454	-1	[M+H-H2O]+	MRAUNPAHJZDYCK-BYPYZUCNSA-N	C6H13N5O4	C(C[C@@H](C(=O)O)N)CN=C(N)N[N+](=O)[O-]	L-alpha-amino acids	144.0534416
N(omega)-Nitro-L-arginine|C03417	242.086054	-1	[M+Na]+	MRAUNPAHJZDYCK-BYPYZUCNSA-N	C6H13N5O4	C(C[C@@H](C(=O)O)N)CN=C(N)N[N+](=O)[O-]	L-alpha-amino acids	151.6847348
N(omega)-Nitro-L-arginine|C03417	237.130654	-1	[M+NH4]+	MRAUNPAHJZDYCK-BYPYZUCNSA-N	C6H13N5O4	C(C[C@@H](C(=O)O)N)CN=C(N)N[N+](=O)[O-]	L-alpha-amino acids	150.7563447
O-beta-D-Glucosylzeatin|C03423	382.1721336	-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	191.6302981
O-beta-D-Glucosylzeatin|C03423	364.1615336	-1	[M+H-H2O]+	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	188.9078525
O-beta-D-Glucosylzeatin|C03423	404.1541336	-1	[M+Na]+	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	194.85893
O-beta-D-Glucosylzeatin|C03423	399.1987336	-1	[M+NH4]+	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	194.1401703
Oleic acid methyl ester|C03425	297.2788307	-1	[M+H]+	QYDYPVFESGNLHU-KHPPLWFESA-N	C19H36O2	CCCCCCCC/C=C\CCCCCCCC(=O)OC	Fatty acid methyl esters	185.4268039
Oleic acid methyl ester|C03425	279.2682307	-1	[M+H-H2O]+	QYDYPVFESGNLHU-KHPPLWFESA-N	C19H36O2	CCCCCCCC/C=C\CCCCCCCC(=O)OC	Fatty acid methyl esters	182.550231
Oleic acid methyl ester|C03425	319.2608307	-1	[M+Na]+	QYDYPVFESGNLHU-KHPPLWFESA-N	C19H36O2	CCCCCCCC/C=C\CCCCCCCC(=O)OC	Fatty acid methyl esters	188.8542084
Oleic acid methyl ester|C03425	314.3054307	-1	[M+NH4]+	QYDYPVFESGNLHU-KHPPLWFESA-N	C19H36O2	CCCCCCCC/C=C\CCCCCCCC(=O)OC	Fatty acid methyl esters	188.0896252
Prephytoene diphosphate|C03427	723.4513283	-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	275.3844749
Prephytoene diphosphate|C03427	705.4407283	-1	[M+H-H2O]+	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	274.341182
Prephytoene diphosphate|C03427	745.4333283	-1	[M+Na]+	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	276.6156891
Prephytoene diphosphate|C03427	740.4779283	-1	[M+NH4]+	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	276.3421776
Presqualene diphosphate|C03428	587.3261277	-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	242.7309233
Presqualene diphosphate|C03428	569.3155277	-1	[M+H-H2O]+	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	241.3384904
Presqualene diphosphate|C03428	609.3081277	-1	[M+Na]+	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	244.3658645
Presqualene diphosphate|C03428	604.3527277	-1	[M+NH4]+	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	244.0034951
S-Inosyl-L-homocysteine|C03431	386.1129045	-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	183.5253281
S-Inosyl-L-homocysteine|C03431	368.1023045	-1	[M+H-H2O]+	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	181.1204493
S-Inosyl-L-homocysteine|C03431	408.0949045	-1	[M+Na]+	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	186.3675895
S-Inosyl-L-homocysteine|C03431	403.1395045	-1	[M+NH4]+	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	185.7358057
Streptamine 4-phosphate|C03433	259.0689876	-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	157.028892
Streptamine 4-phosphate|C03433	241.0583876	-1	[M+H-H2O]+	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	153.5490867
Streptamine 4-phosphate|C03433	281.0509876	-1	[M+Na]+	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	161.1844119
Streptamine 4-phosphate|C03433	276.0955876	-1	[M+NH4]+	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	160.256486
Tetrachlorohydroquinone|C03434	246.88819	-1	[M+H]+	STOSPPMGXZPHKP-UHFFFAOYSA-N	C6H2Cl4O2	C1(=C(C(=C(C(=C1Cl)Cl)O)Cl)Cl)O	1,4-dihydroxy-2-halobenzenoids	142.2622198
Tetrachlorohydroquinone|C03434	228.87759	-1	[M+H-H2O]+	STOSPPMGXZPHKP-UHFFFAOYSA-N	C6H2Cl4O2	C1(=C(C(=C(C(=C1Cl)Cl)O)Cl)Cl)O	1,4-dihydroxy-2-halobenzenoids	138.3494961
Tetrachlorohydroquinone|C03434	268.87019	-1	[M+Na]+	STOSPPMGXZPHKP-UHFFFAOYSA-N	C6H2Cl4O2	C1(=C(C(=C(C(=C1Cl)Cl)O)Cl)Cl)O	1,4-dihydroxy-2-halobenzenoids	146.9467257
Tetrachlorohydroquinone|C03434	263.91479	-1	[M+NH4]+	STOSPPMGXZPHKP-UHFFFAOYSA-N	C6H2Cl4O2	C1(=C(C(=C(C(=C1Cl)Cl)O)Cl)Cl)O	1,4-dihydroxy-2-halobenzenoids	145.8995018
dTDP-L-dihydrostreptose|C03442	549.0881416	-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	211.746912
dTDP-L-dihydrostreptose|C03442	531.0775416	-1	[M+H-H2O]+	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	210.2341167
dTDP-L-dihydrostreptose|C03442	571.0701416	-1	[M+Na]+	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	213.5019948
dTDP-L-dihydrostreptose|C03442	566.1147416	-1	[M+NH4]+	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	213.1151101
p-Chloromercuribenzoate|C03444	358.9757501	-1	[M+H]+	YFZOUMNUDGGHIW-UHFFFAOYSA-M	C7H5ClHgO2	C1=CC(=CC=C1C(=O)O)[Hg]Cl	NA	153.7023621
p-Chloromercuribenzoate|C03444	340.9651501	-1	[M+H-H2O]+	YFZOUMNUDGGHIW-UHFFFAOYSA-M	C7H5ClHgO2	C1=CC(=CC=C1C(=O)O)[Hg]Cl	NA	150.7439294
p-Chloromercuribenzoate|C03444	380.9577501	-1	[M+Na]+	YFZOUMNUDGGHIW-UHFFFAOYSA-M	C7H5ClHgO2	C1=CC(=CC=C1C(=O)O)[Hg]Cl	NA	157.2206372
p-Chloromercuribenzoate|C03444	376.0023501	-1	[M+NH4]+	YFZOUMNUDGGHIW-UHFFFAOYSA-M	C7H5ClHgO2	C1=CC(=CC=C1C(=O)O)[Hg]Cl	NA	156.4364345
(+)-exo-5-Hydroxycamphor|C03448	169.1223299	-1	[M+H]+	DJQYBVLXBVJHMU-UHFFFAOYSA-N	C10H16O2	CC1(C2CC(=O)C1(CC2O)C)C	Bicyclic monoterpenoids	137.1565836
(+)-exo-5-Hydroxycamphor|C03448	151.1117299	-1	[M+H-H2O]+	DJQYBVLXBVJHMU-UHFFFAOYSA-N	C10H16O2	CC1(C2CC(=O)C1(CC2O)C)C	Bicyclic monoterpenoids	133.0409813
(+)-exo-5-Hydroxycamphor|C03448	191.1043299	-1	[M+Na]+	DJQYBVLXBVJHMU-UHFFFAOYSA-N	C10H16O2	CC1(C2CC(=O)C1(CC2O)C)C	Bicyclic monoterpenoids	142.0933678
(+)-exo-5-Hydroxycamphor|C03448	186.1489299	-1	[M+NH4]+	DJQYBVLXBVJHMU-UHFFFAOYSA-N	C10H16O2	CC1(C2CC(=O)C1(CC2O)C)C	Bicyclic monoterpenoids	140.9888346
(3-Arylcarbonyl)-alanine|C03450	194.0811933	-1	[M+H]+	QXRCVKLRAOSZCP-UHFFFAOYSA-N	C10H11NO3	C1=CC=C(C=C1)C(=O)CC(C(=O)O)N	Alkyl-phenylketones	142.963945
(3-Arylcarbonyl)-alanine|C03450	176.0705933	-1	[M+H-H2O]+	QXRCVKLRAOSZCP-UHFFFAOYSA-N	C10H11NO3	C1=CC=C(C=C1)C(=O)CC(C(=O)O)N	Alkyl-phenylketones	138.8349223
(3-Arylcarbonyl)-alanine|C03450	216.0631933	-1	[M+Na]+	QXRCVKLRAOSZCP-UHFFFAOYSA-N	C10H11NO3	C1=CC=C(C=C1)C(=O)CC(C(=O)O)N	Alkyl-phenylketones	147.9153384
(3-Arylcarbonyl)-alanine|C03450	211.1077933	-1	[M+NH4]+	QXRCVKLRAOSZCP-UHFFFAOYSA-N	C10H11NO3	C1=CC=C(C=C1)C(=O)CC(C(=O)O)N	Alkyl-phenylketones	146.8076803
(R)-S-Lactoylglutathione|C03451	380.1122358	-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	181.3589723
(R)-S-Lactoylglutathione|C03451	362.1016358	-1	[M+H-H2O]+	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	179.120623
(R)-S-Lactoylglutathione|C03451	402.0942358	-1	[M+Na]+	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	184.0012638
(R)-S-Lactoylglutathione|C03451	397.1388358	-1	[M+NH4]+	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	183.4142419
gamma-Oxalocrotonate|C03453	159.0288233	-1	[M+H]+	OOEDHTCVMHDXRH-IWQZZHSRSA-N	C6H6O5	C(/C=C\C(=O)O)C(=O)C(=O)O	Medium-chain keto acids and derivatives	134.6043514
gamma-Oxalocrotonate|C03453	141.0182233	-1	[M+H-H2O]+	OOEDHTCVMHDXRH-IWQZZHSRSA-N	C6H6O5	C(/C=C\C(=O)O)C(=O)C(=O)O	Medium-chain keto acids and derivatives	130.5793509
gamma-Oxalocrotonate|C03453	181.0108233	-1	[M+Na]+	OOEDHTCVMHDXRH-IWQZZHSRSA-N	C6H6O5	C(/C=C\C(=O)O)C(=O)C(=O)O	Medium-chain keto acids and derivatives	139.4336473
gamma-Oxalocrotonate|C03453	176.0554233	-1	[M+NH4]+	OOEDHTCVMHDXRH-IWQZZHSRSA-N	C6H6O5	C(/C=C\C(=O)O)C(=O)C(=O)O	Medium-chain keto acids and derivatives	138.3530478
2,3,6-Trihydroxypyridine|C03458	128.0342431	-1	[M+H]+	YXJHZIOEJRCYHK-UHFFFAOYSA-N	C5H5NO3	C1=CC(=O)NC(=C1O)O	Pyridinones	126.3475762
2,3,6-Trihydroxypyridine|C03458	110.0236431	-1	[M+H-H2O]+	YXJHZIOEJRCYHK-UHFFFAOYSA-N	C5H5NO3	C1=CC(=O)NC(=C1O)O	Pyridinones	121.4772295
2,3,6-Trihydroxypyridine|C03458	150.0162431	-1	[M+Na]+	YXJHZIOEJRCYHK-UHFFFAOYSA-N	C5H5NO3	C1=CC(=O)NC(=C1O)O	Pyridinones	132.208686
2,3,6-Trihydroxypyridine|C03458	145.0608431	-1	[M+NH4]+	YXJHZIOEJRCYHK-UHFFFAOYSA-N	C5H5NO3	C1=CC(=O)NC(=C1O)O	Pyridinones	130.8954974
2-Hydroxy-3-oxosuccinate|C03459	149.0080879	-1	[M+H]+	RMHHUKGVZFVHED-UHFFFAOYSA-N	C4H4O6	C(C(=O)C(=O)O)(C(=O)O)O	Short-chain keto acids and derivatives	133.5015746
2-Hydroxy-3-oxosuccinate|C03459	130.9974879	-1	[M+H-H2O]+	RMHHUKGVZFVHED-UHFFFAOYSA-N	C4H4O6	C(C(=O)C(=O)O)(C(=O)O)O	Short-chain keto acids and derivatives	129.4368722
2-Hydroxy-3-oxosuccinate|C03459	170.9900879	-1	[M+Na]+	RMHHUKGVZFVHED-UHFFFAOYSA-N	C4H4O6	C(C(=O)C(=O)O)(C(=O)O)O	Short-chain keto acids and derivatives	138.3799607
2-Hydroxy-3-oxosuccinate|C03459	166.0346879	-1	[M+NH4]+	RMHHUKGVZFVHED-UHFFFAOYSA-N	C4H4O6	C(C(=O)C(=O)O)(C(=O)O)O	Short-chain keto acids and derivatives	137.2882357
2-Methylprop-2-enoyl-CoA|C03460	836.148724	-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	255.1687902
2-Methylprop-2-enoyl-CoA|C03460	818.138124	-1	[M+H-H2O]+	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	255.4879286
2-Methylprop-2-enoyl-CoA|C03460	858.130724	-1	[M+Na]+	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	254.7136634
2-Methylprop-2-enoyl-CoA|C03460	853.175324	-1	[M+NH4]+	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	254.8225169
2-trans,6-trans-Farnesal|C03461	221.1900156	-1	[M+H]+	YHRUHBBTQZKMEX-YFVJMOTDSA-N	C15H24O	CC(=CCC/C(=C/CC/C(=C/C=O)/C)/C)C	Sesquiterpenoids	158.211893
2-trans,6-trans-Farnesal|C03461	203.1794156	-1	[M+H-H2O]+	YHRUHBBTQZKMEX-YFVJMOTDSA-N	C15H24O	CC(=CCC/C(=C/CC/C(=C/C=O)/C)/C)C	Sesquiterpenoids	154.6161052
2-trans,6-trans-Farnesal|C03461	243.1720156	-1	[M+Na]+	YHRUHBBTQZKMEX-YFVJMOTDSA-N	C15H24O	CC(=CCC/C(=C/CC/C(=C/C=O)/C)/C)C	Sesquiterpenoids	162.517221
2-trans,6-trans-Farnesal|C03461	238.2166156	-1	[M+NH4]+	YHRUHBBTQZKMEX-YFVJMOTDSA-N	C15H24O	CC(=CCC/C(=C/CC/C(=C/C=O)/C)/C)C	Sesquiterpenoids	161.5547359
3''-Adenylylstreptomycin|C03462	911.3254898	-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	269.2331873
3''-Adenylylstreptomycin|C03462	893.3148898	-1	[M+H-H2O]+	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	269.8043181
3''-Adenylylstreptomycin|C03462	933.3074898	-1	[M+Na]+	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	268.4761669
3''-Adenylylstreptomycin|C03462	928.3520898	-1	[M+NH4]+	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	268.6525273
3-Methyl-vinylacetyl-CoA|C03466	850.1643741	-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	258.2116524
3-Methyl-vinylacetyl-CoA|C03466	832.1537741	-1	[M+H-H2O]+	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	258.6056792
3-Methyl-vinylacetyl-CoA|C03466	872.1463741	-1	[M+Na]+	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	257.6674057
3-Methyl-vinylacetyl-CoA|C03466	867.1909741	-1	[M+NH4]+	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	257.7961293
beta-Ketoisocaproate|C03467	131.0702943	-1	[M+H]+	ZXLSKTZECNUVIS-UHFFFAOYSA-N	C6H10O3	CC(C)C(=O)CC(=O)O	Short-chain keto acids and derivatives	130.2198252
beta-Ketoisocaproate|C03467	113.0596943	-1	[M+H-H2O]+	ZXLSKTZECNUVIS-UHFFFAOYSA-N	C6H10O3	CC(C)C(=O)CC(=O)O	Short-chain keto acids and derivatives	126.0887617
beta-Ketoisocaproate|C03467	153.0522943	-1	[M+Na]+	ZXLSKTZECNUVIS-UHFFFAOYSA-N	C6H10O3	CC(C)C(=O)CC(=O)O	Short-chain keto acids and derivatives	135.1805906
beta-Ketoisocaproate|C03467	148.0968943	-1	[M+NH4]+	ZXLSKTZECNUVIS-UHFFFAOYSA-N	C6H10O3	CC(C)C(=O)CC(=O)O	Short-chain keto acids and derivatives	134.0701643
3-alpha(S)-Strictosidine|C03470	531.2337309	-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	225.4874288
3-alpha(S)-Strictosidine|C03470	513.2231309	-1	[M+H-H2O]+	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	223.7788668
3-alpha(S)-Strictosidine|C03470	553.2157309	-1	[M+Na]+	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	227.4839738
3-alpha(S)-Strictosidine|C03470	548.2603309	-1	[M+NH4]+	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	227.0424189
1-(p-Hydroxyphenyl)ethylamine|C03473	138.0913641	-1	[M+H]+	CDQPLIAKRDYOCB-UHFFFAOYSA-N	C8H11NO	CC(C1=CC=C(C=C1)O)N	1-hydroxy-2-unsubstituted benzenoids	129.9653642
1-(p-Hydroxyphenyl)ethylamine|C03473	120.0807641	-1	[M+H-H2O]+	CDQPLIAKRDYOCB-UHFFFAOYSA-N	C8H11NO	CC(C1=CC=C(C=C1)O)N	1-hydroxy-2-unsubstituted benzenoids	125.2885595
1-(p-Hydroxyphenyl)ethylamine|C03473	160.0733641	-1	[M+Na]+	CDQPLIAKRDYOCB-UHFFFAOYSA-N	C8H11NO	CC(C1=CC=C(C=C1)O)N	1-hydroxy-2-unsubstituted benzenoids	135.5890432
1-(p-Hydroxyphenyl)ethylamine|C03473	155.1179641	-1	[M+NH4]+	CDQPLIAKRDYOCB-UHFFFAOYSA-N	C8H11NO	CC(C1=CC=C(C=C1)O)N	1-hydroxy-2-unsubstituted benzenoids	134.3294902
4-Nitroquinoline N-oxide|C03474	191.0451421	-1	[M+H]+	YHQDZJICGQWFHK-UHFFFAOYSA-N	C9H6N2O3	C1=CC=C2C(=C1)C(=CC=[N+]2[O-])[N+](=O)[O-]	4-nitroquinoline N-oxides	138.5686531
4-Nitroquinoline N-oxide|C03474	173.0345421	-1	[M+H-H2O]+	YHQDZJICGQWFHK-UHFFFAOYSA-N	C9H6N2O3	C1=CC=C2C(=C1)C(=CC=[N+]2[O-])[N+](=O)[O-]	4-nitroquinoline N-oxides	134.1183721
4-Nitroquinoline N-oxide|C03474	213.0271421	-1	[M+Na]+	YHQDZJICGQWFHK-UHFFFAOYSA-N	C9H6N2O3	C1=CC=C2C(=C1)C(=CC=[N+]2[O-])[N+](=O)[O-]	4-nitroquinoline N-oxides	143.9121359
4-Nitroquinoline N-oxide|C03474	208.0717421	-1	[M+NH4]+	YHQDZJICGQWFHK-UHFFFAOYSA-N	C9H6N2O3	C1=CC=C2C(=C1)C(=CC=[N+]2[O-])[N+](=O)[O-]	4-nitroquinoline N-oxides	142.7160964
5,12-Dihydroxanthommatin|C03476	426.0932146	-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	193.8492303
5,12-Dihydroxanthommatin|C03476	408.0826146	-1	[M+H-H2O]+	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	191.4635597
5,12-Dihydroxanthommatin|C03476	448.0752146	-1	[M+Na]+	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	196.6673489
5,12-Dihydroxanthommatin|C03476	443.1198146	-1	[M+NH4]+	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	196.0410713
Folinic acid|C03479	474.1731963	-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	203.4173167
Folinic acid|C03479	456.1625963	-1	[M+H-H2O]+	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	201.6636445
Folinic acid|C03479	496.1551963	-1	[M+Na]+	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	205.4666662
Folinic acid|C03479	491.1997963	-1	[M+NH4]+	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	205.0134285
Adenosine tetraphosphate|C03483	587.9693761	-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	209.2379165
Adenosine tetraphosphate|C03483	569.9587761	-1	[M+H-H2O]+	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	207.9311824
Adenosine tetraphosphate|C03483	609.9513761	-1	[M+Na]+	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	210.7417806
Adenosine tetraphosphate|C03483	604.9959761	-1	[M+NH4]+	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	210.4114948
CDP-N-methylethanolamine|C03486	461.083331	-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	195.8031991
CDP-N-methylethanolamine|C03486	443.072731	-1	[M+H-H2O]+	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	193.7972291
CDP-N-methylethanolamine|C03486	483.065331	-1	[M+Na]+	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	198.1584985
CDP-N-methylethanolamine|C03486	478.109931	-1	[M+NH4]+	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	197.6364862
D-4'-Phosphopantothenate|C03492	300.0843033	-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	164.6960676
D-4'-Phosphopantothenate|C03492	282.0737033	-1	[M+H-H2O]+	XHFVGHPGDLDEQO-ZETCQYMHSA-N	C9H18NO8P	CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)O)O	Beta amino acids and derivatives	161.8576626
D-4'-Phosphopantothenate|C03492	322.0663033	-1	[M+Na]+	XHFVGHPGDLDEQO-ZETCQYMHSA-N	C9H18NO8P	CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)O)O	Beta amino acids and derivatives	168.070996
D-4'-Phosphopantothenate|C03492	317.1109033	-1	[M+NH4]+	XHFVGHPGDLDEQO-ZETCQYMHSA-N	C9H18NO8P	CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)O)O	Beta amino acids and derivatives	167.3188079
D-4-Hydroxyphenylglycine|C03493	168.0655432	-1	[M+H]+	LJCWONGJFPCTTL-SSDOTTSWSA-N	C8H9NO3	C1=CC(=CC=C1[C@H](C(=O)O)N)O	Alpha amino acids	137.097706
D-4-Hydroxyphenylglycine|C03493	150.0549432	-1	[M+H-H2O]+	LJCWONGJFPCTTL-SSDOTTSWSA-N	C8H9NO3	C1=CC(=CC=C1[C@H](C(=O)O)N)O	Alpha amino acids	132.7381302
D-4-Hydroxyphenylglycine|C03493	190.0475432	-1	[M+Na]+	LJCWONGJFPCTTL-SSDOTTSWSA-N	C8H9NO3	C1=CC(=CC=C1[C@H](C(=O)O)N)O	Alpha amino acids	142.3318597
D-4-Hydroxyphenylglycine|C03493	185.0921432	-1	[M+NH4]+	LJCWONGJFPCTTL-SSDOTTSWSA-N	C8H9NO3	C1=CC(=CC=C1[C@H](C(=O)O)N)O	Alpha amino acids	141.1603342
D-Erythritol 4-phosphate|C03494	203.0315394	-1	[M+H]+	QRDCEYBRRFPBMZ-IUYQGCFVSA-N	C4H11O7P	C([C@@H]([C@@H](COP(=O)(O)O)O)O)O	Monoalkyl phosphates	144.1871039
D-Erythritol 4-phosphate|C03494	185.0209394	-1	[M+H-H2O]+	QRDCEYBRRFPBMZ-IUYQGCFVSA-N	C4H11O7P	C([C@@H]([C@@H](COP(=O)(O)O)O)O)O	Monoalkyl phosphates	140.5281747
D-Erythritol 4-phosphate|C03494	225.0135394	-1	[M+Na]+	QRDCEYBRRFPBMZ-IUYQGCFVSA-N	C4H11O7P	C([C@@H]([C@@H](COP(=O)(O)O)O)O)O	Monoalkyl phosphates	148.5666526
D-Erythritol 4-phosphate|C03494	220.0581394	-1	[M+NH4]+	QRDCEYBRRFPBMZ-IUYQGCFVSA-N	C4H11O7P	C([C@@H]([C@@H](COP(=O)(O)O)O)O)O	Monoalkyl phosphates	147.5877129
Deoxy-5-methylcytidylate|C03495	322.0798866	-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	170.6944414
Deoxy-5-methylcytidylate|C03495	304.0692866	-1	[M+H-H2O]+	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	167.5696245
Deoxy-5-methylcytidylate|C03495	344.0618866	-1	[M+Na]+	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	174.41458
Deoxy-5-methylcytidylate|C03495	339.1064866	-1	[M+NH4]+	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	173.5849931
Ethyl (R)-3-hydroxybutanoate|C03499	133.0859443	-1	[M+H]+	OMSUIQOIVADKIM-RXMQYKEDSA-N	C6H12O3	CCOC(=O)C[C@@H](C)O	Beta hydroxy acids and derivatives	132.6393423
Ethyl (R)-3-hydroxybutanoate|C03499	115.0753443	-1	[M+H-H2O]+	OMSUIQOIVADKIM-RXMQYKEDSA-N	C6H12O3	CCOC(=O)C[C@@H](C)O	Beta hydroxy acids and derivatives	128.5417787
Ethyl (R)-3-hydroxybutanoate|C03499	155.0679443	-1	[M+Na]+	OMSUIQOIVADKIM-RXMQYKEDSA-N	C6H12O3	CCOC(=O)C[C@@H](C)O	Beta hydroxy acids and derivatives	137.5590144
Ethyl (R)-3-hydroxybutanoate|C03499	150.1125443	-1	[M+NH4]+	OMSUIQOIVADKIM-RXMQYKEDSA-N	C6H12O3	CCOC(=O)C[C@@H](C)O	Beta hydroxy acids and derivatives	136.4578706
Ethyl 3-oxobutanoate|C03500	131.0702943	-1	[M+H]+	XYIBRDXRRQCHLP-UHFFFAOYSA-N	C6H10O3	CCOC(=O)CC(=O)C	Beta-keto acids and derivatives	130.630309
Ethyl 3-oxobutanoate|C03500	113.0596943	-1	[M+H-H2O]+	XYIBRDXRRQCHLP-UHFFFAOYSA-N	C6H10O3	CCOC(=O)CC(=O)C	Beta-keto acids and derivatives	126.4878903
Ethyl 3-oxobutanoate|C03500	153.0522943	-1	[M+Na]+	XYIBRDXRRQCHLP-UHFFFAOYSA-N	C6H10O3	CCOC(=O)CC(=O)C	Beta-keto acids and derivatives	135.6050552
Ethyl 3-oxobutanoate|C03500	148.0968943	-1	[M+NH4]+	XYIBRDXRRQCHLP-UHFFFAOYSA-N	C6H10O3	CCOC(=O)CC(=O)C	Beta-keto acids and derivatives	134.4914656
Flavonol 3-O-D-galactoside|C03502	401.1231178	-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	194.7636171
Flavonol 3-O-D-galactoside|C03502	383.1125178	-1	[M+H-H2O]+	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	191.9457164
Flavonol 3-O-D-galactoside|C03502	423.1051178	-1	[M+Na]+	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	198.1084972
Flavonol 3-O-D-galactoside|C03502	418.1497178	-1	[M+NH4]+	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	197.3635566
Glucosyloxyanthraquinone|C03503	387.1074677	-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	189.8779232
Glucosyloxyanthraquinone|C03503	369.0968677	-1	[M+H-H2O]+	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	187.1655962
Glucosyloxyanthraquinone|C03503	409.0894677	-1	[M+Na]+	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	193.094275
Glucosyloxyanthraquinone|C03503	404.1340677	-1	[M+NH4]+	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	192.3782764
Hydroxyacetone phosphate|C03505	155.01041	-1	[M+H]+	YUDNQQJOVFPCTF-UHFFFAOYSA-N	C3H7O5P	CC(=O)COP(=O)(O)O	Monoalkyl phosphates	134.1766266
Hydroxyacetone phosphate|C03505	136.99981	-1	[M+H-H2O]+	YUDNQQJOVFPCTF-UHFFFAOYSA-N	C3H7O5P	CC(=O)COP(=O)(O)O	Monoalkyl phosphates	130.1439982
Hydroxyacetone phosphate|C03505	176.99241	-1	[M+Na]+	YUDNQQJOVFPCTF-UHFFFAOYSA-N	C3H7O5P	CC(=O)COP(=O)(O)O	Monoalkyl phosphates	139.0158474
Hydroxyacetone phosphate|C03505	172.03701	-1	[M+NH4]+	YUDNQQJOVFPCTF-UHFFFAOYSA-N	C3H7O5P	CC(=O)COP(=O)(O)O	Monoalkyl phosphates	137.9329521
Indoleglycerol phosphate|C03506	288.0631739	-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	164.3827341
Indoleglycerol phosphate|C03506	270.0525739	-1	[M+H-H2O]+	NQEQTYPJSIEPHW-MNOVXSKESA-N	C11H14NO6P	C1=CC=C2C(=C1)C(=CN2)[C@@H]([C@@H](COP(=O)(O)O)O)O	3-alkylindoles	160.9196163
Indoleglycerol phosphate|C03506	310.0451739	-1	[M+Na]+	NQEQTYPJSIEPHW-MNOVXSKESA-N	C11H14NO6P	C1=CC=C2C(=C1)C(=CN2)[C@@H]([C@@H](COP(=O)(O)O)O)O	3-alkylindoles	168.5166869
Indoleglycerol phosphate|C03506	305.0897739	-1	[M+NH4]+	NQEQTYPJSIEPHW-MNOVXSKESA-N	C11H14NO6P	C1=CC=C2C(=C1)C(=CN2)[C@@H]([C@@H](COP(=O)(O)O)O)O	3-alkylindoles	167.5937351
L-Methionine sulfoximine|C03510	181.0641633	-1	[M+H]+	SXTAYKAGBXMACB-DPVSGNNYSA-N	C5H12N2O3S	CS(=N)(=O)CC[C@@H](C(=O)O)N	L-alpha-amino acids	137.8062625
L-Methionine sulfoximine|C03510	163.0535633	-1	[M+H-H2O]+	SXTAYKAGBXMACB-DPVSGNNYSA-N	C5H12N2O3S	CS(=N)(=O)CC[C@@H](C(=O)O)N	L-alpha-amino acids	134.1003808
L-Methionine sulfoximine|C03510	203.0461633	-1	[M+Na]+	SXTAYKAGBXMACB-DPVSGNNYSA-N	C5H12N2O3S	CS(=N)(=O)CC[C@@H](C(=O)O)N	L-alpha-amino acids	142.2448657
L-Methionine sulfoximine|C03510	198.0907633	-1	[M+NH4]+	SXTAYKAGBXMACB-DPVSGNNYSA-N	C5H12N2O3S	CS(=N)(=O)CC[C@@H](C(=O)O)N	L-alpha-amino acids	141.2524478
Limonin|C03514	471.2013682	-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	208.4744505
Limonin|C03514	453.1907682	-1	[M+H-H2O]+	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	206.4749096
Limonin|C03514	493.1833682	-1	[M+Na]+	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	210.828743
Limonin|C03514	488.2279682	-1	[M+NH4]+	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	210.3063005
Luteolin 7-O-glucuronide|C03515	463.0871262	-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	204.1280731
Luteolin 7-O-glucuronide|C03515	445.0765262	-1	[M+H-H2O]+	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	201.7981352
Luteolin 7-O-glucuronide|C03515	485.0691262	-1	[M+Na]+	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	206.877706
Luteolin 7-O-glucuronide|C03515	480.1137262	-1	[M+NH4]+	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	206.2669079
Magnesium protoporphyrin|C03516	585.2346975	-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	238.5105313
Magnesium protoporphyrin|C03516	567.2240975	-1	[M+H-H2O]+	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	236.7814348
Magnesium protoporphyrin|C03516	607.2166975	-1	[M+Na]+	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	240.5394318
Magnesium protoporphyrin|C03516	602.2612975	-1	[M+NH4]+	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	240.0898813
N-Acetyl-L-phenylalanine|C03519	208.0968434	-1	[M+H]+	CBQJSKKFNMDLON-JTQLQIEISA-N	C11H13NO3	CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O	Phenylalanine and derivatives	146.5613277
N-Acetyl-L-phenylalanine|C03519	190.0862434	-1	[M+H-H2O]+	CBQJSKKFNMDLON-JTQLQIEISA-N	C11H13NO3	CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O	Phenylalanine and derivatives	142.5846202
N-Acetyl-L-phenylalanine|C03519	230.0788434	-1	[M+Na]+	CBQJSKKFNMDLON-JTQLQIEISA-N	C11H13NO3	CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O	Phenylalanine and derivatives	151.3261497
N-Acetyl-L-phenylalanine|C03519	225.1234434	-1	[M+NH4]+	CBQJSKKFNMDLON-JTQLQIEISA-N	C11H13NO3	CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O	Phenylalanine and derivatives	150.2606104
N-Methyl-4-aminobenzoate|C03522	152.0706286	-1	[M+H]+	ZVIDMSBTYRSMAR-UHFFFAOYSA-N	C8H9NO2	CNC1=CC=C(C=C1)C(=O)O	Aminobenzoic acids	132.5010316
N-Methyl-4-aminobenzoate|C03522	134.0600286	-1	[M+H-H2O]+	ZVIDMSBTYRSMAR-UHFFFAOYSA-N	C8H9NO2	CNC1=CC=C(C=C1)C(=O)O	Aminobenzoic acids	127.9787999
N-Methyl-4-aminobenzoate|C03522	174.0526286	-1	[M+Na]+	ZVIDMSBTYRSMAR-UHFFFAOYSA-N	C8H9NO2	CNC1=CC=C(C=C1)C(=O)O	Aminobenzoic acids	137.9349597
N-Methyl-4-aminobenzoate|C03522	169.0972286	-1	[M+NH4]+	ZVIDMSBTYRSMAR-UHFFFAOYSA-N	C8H9NO2	CNC1=CC=C(C=C1)C(=O)O	Aminobenzoic acids	136.7182832
N2'-Acetylgentamicin C1a|C03524	492.3028136	-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	217.0016324
N2'-Acetylgentamicin C1a|C03524	474.2922136	-1	[M+H-H2O]+	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	215.4050863
N2'-Acetylgentamicin C1a|C03524	514.2848136	-1	[M+Na]+	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	218.8613511
N2'-Acetylgentamicin C1a|C03524	509.3294136	-1	[M+NH4]+	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	218.450652
O-Acetylneuraminic acid|C03525	310.1132813	-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	169.5294324
O-Acetylneuraminic acid|C03525	292.1026813	-1	[M+H-H2O]+	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	166.3793703
O-Acetylneuraminic acid|C03525	332.0952813	-1	[M+Na]+	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	173.281836
O-Acetylneuraminic acid|C03525	327.1398813	-1	[M+NH4]+	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	172.4448374
Oxidized Latia luciferin|C03527	195.1743655	-1	[M+H]+	QJJDNZGPQDGNDX-UHFFFAOYSA-N	C13H22O	CC1=C(C(CCC1)(C)C)CCC(=O)C	Sesquiterpenoids	146.0135261
Oxidized Latia luciferin|C03527	177.1637655	-1	[M+H-H2O]+	QJJDNZGPQDGNDX-UHFFFAOYSA-N	C13H22O	CC1=C(C(CCC1)(C)C)CCC(=O)C	Sesquiterpenoids	142.0593086
Oxidized Latia luciferin|C03527	217.1563655	-1	[M+Na]+	QJJDNZGPQDGNDX-UHFFFAOYSA-N	C13H22O	CC1=C(C(CCC1)(C)C)CCC(=O)C	Sesquiterpenoids	150.7538871
Oxidized Latia luciferin|C03527	212.2009655	-1	[M+NH4]+	QJJDNZGPQDGNDX-UHFFFAOYSA-N	C13H22O	CC1=C(C(CCC1)(C)C)CCC(=O)C	Sesquiterpenoids	149.6935752
Pyrimidine 5'-nucleotide|C03536	294.0611625	-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	163.0179582
Pyrimidine 5'-nucleotide|C03536	276.0505625	-1	[M+H-H2O]+	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	159.6368488
Pyrimidine 5'-nucleotide|C03536	316.0431625	-1	[M+Na]+	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	167.0514253
Pyrimidine 5'-nucleotide|C03536	311.0877625	-1	[M+NH4]+	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	166.1511619
S-Acetylthioethanolamine|C03537	120.047785	-1	[M+H]+	YBWLIIDAKFNRBL-UHFFFAOYSA-N	C4H9NOS	CC(=O)SCCN	Thioesters	126.3244909
S-Acetylthioethanolamine|C03537	102.037185	-1	[M+H-H2O]+	YBWLIIDAKFNRBL-UHFFFAOYSA-N	C4H9NOS	CC(=O)SCCN	Thioesters	122.2649183
S-Acetylthioethanolamine|C03537	142.029785	-1	[M+Na]+	YBWLIIDAKFNRBL-UHFFFAOYSA-N	C4H9NOS	CC(=O)SCCN	Thioesters	131.1995724
S-Acetylthioethanolamine|C03537	137.074385	-1	[M+NH4]+	YBWLIIDAKFNRBL-UHFFFAOYSA-N	C4H9NOS	CC(=O)SCCN	Thioesters	130.1083105
S-Ribosyl-L-homocysteine|C03539	268.0849584	-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	157.6845812
S-Ribosyl-L-homocysteine|C03539	250.0743584	-1	[M+H-H2O]+	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	154.4872154
S-Ribosyl-L-homocysteine|C03539	290.0669584	-1	[M+Na]+	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	161.4962648
S-Ribosyl-L-homocysteine|C03539	285.1115584	-1	[M+NH4]+	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	160.6457588
trans-2,3-Epoxysuccinate|C03548	133.0131733	-1	[M+H]+	DCEMCPAKSGRHCN-JCYAYHJZSA-N	C4H4O5	[C@@H]1([C@@H](O1)C(=O)O)C(=O)O	Oxirane carboxylic acids	129.7006154
trans-2,3-Epoxysuccinate|C03548	115.0025733	-1	[M+H-H2O]+	DCEMCPAKSGRHCN-JCYAYHJZSA-N	C4H4O5	[C@@H]1([C@@H](O1)C(=O)O)C(=O)O	Oxirane carboxylic acids	125.2490729
trans-2,3-Epoxysuccinate|C03548	154.9951733	-1	[M+Na]+	DCEMCPAKSGRHCN-JCYAYHJZSA-N	C4H4O5	[C@@H]1([C@@H](O1)C(=O)O)C(=O)O	Oxirane carboxylic acids	135.050387
trans-2,3-Epoxysuccinate|C03548	150.0397733	-1	[M+NH4]+	DCEMCPAKSGRHCN-JCYAYHJZSA-N	C4H4O5	[C@@H]1([C@@H](O1)C(=O)O)C(=O)O	Oxirane carboxylic acids	133.8524788
2-Aminoethylphosphonate|C03557	126.0314798	-1	[M+H]+	QQVDJLLNRSOCEL-UHFFFAOYSA-N	C2H8NO3P	C(CP(=O)(O)O)N	Organic phosphonic acids	128.7202645
2-Aminoethylphosphonate|C03557	108.0208798	-1	[M+H-H2O]+	QQVDJLLNRSOCEL-UHFFFAOYSA-N	C2H8NO3P	C(CP(=O)(O)O)N	Organic phosphonic acids	124.5696985
2-Aminoethylphosphonate|C03557	148.0134798	-1	[M+Na]+	QQVDJLLNRSOCEL-UHFFFAOYSA-N	C2H8NO3P	C(CP(=O)(O)O)N	Organic phosphonic acids	133.7060167
2-Aminoethylphosphonate|C03557	143.0580798	-1	[M+NH4]+	QQVDJLLNRSOCEL-UHFFFAOYSA-N	C2H8NO3P	C(CP(=O)(O)O)N	Organic phosphonic acids	132.5898449
1-Pyrroline-2-carboxylate|C03564	114.0549785	-1	[M+H]+	RHTAIKJZSXNELN-UHFFFAOYSA-N	C5H7NO2	C1CC(=NC1)C(=O)O	Pyrrolines	123.4559328
1-Pyrroline-2-carboxylate|C03564	96.0443785	-1	[M+H-H2O]+	RHTAIKJZSXNELN-UHFFFAOYSA-N	C5H7NO2	C1CC(=NC1)C(=O)O	Pyrrolines	118.6052756
1-Pyrroline-2-carboxylate|C03564	136.0369785	-1	[M+Na]+	RHTAIKJZSXNELN-UHFFFAOYSA-N	C5H7NO2	C1CC(=NC1)C(=O)O	Pyrrolines	129.2942791
1-Pyrroline-2-carboxylate|C03564	131.0815785	-1	[M+NH4]+	RHTAIKJZSXNELN-UHFFFAOYSA-N	C5H7NO2	C1CC(=NC1)C(=O)O	Pyrrolines	127.9861011
2'-Hydroxydihydrodaidzein|C03567	273.0757736	-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	162.4932883
2'-Hydroxydihydrodaidzein|C03567	255.0651736	-1	[M+H-H2O]+	WBOWBLGZAXVREM-UHFFFAOYSA-N	C15H12O5	C1C(C(=O)C2=C(O1)C=C(C=C2)O)C3=C(C=C(C=C3)O)O	Isoflavanones	158.6656822
2'-Hydroxydihydrodaidzein|C03567	295.0577736	-1	[M+Na]+	WBOWBLGZAXVREM-UHFFFAOYSA-N	C15H12O5	C1C(C(=O)C2=C(O1)C=C(C=C2)O)C3=C(C=C(C=C3)O)O	Isoflavanones	167.0726476
2'-Hydroxydihydrodaidzein|C03567	290.1023736	-1	[M+NH4]+	WBOWBLGZAXVREM-UHFFFAOYSA-N	C15H12O5	C1C(C(=O)C2=C(O1)C=C(C=C2)O)C3=C(C=C(C=C3)O)O	Isoflavanones	166.0492436
2'-Phosphoadenylylsulfate|C03568	507.9935299	-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	199.8577169
2'-Phosphoadenylylsulfate|C03568	489.9829299	-1	[M+H-H2O]+	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	197.9806038
2'-Phosphoadenylylsulfate|C03568	529.9755299	-1	[M+Na]+	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	202.0547101
2'-Phosphoadenylylsulfate|C03568	525.0201299	-1	[M+NH4]+	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	201.5684783
2,2',3-Trihydroxybiphenyl|C03569	203.0702943	-1	[M+H]+	USBNIYMZDQVDSO-UHFFFAOYSA-N	C12H10O3	C1=CC=C(C(=C1)C2=C(C(=CC=C2)O)O)O	Biphenols	143.812611
2,2',3-Trihydroxybiphenyl|C03569	185.0596943	-1	[M+H-H2O]+	USBNIYMZDQVDSO-UHFFFAOYSA-N	C12H10O3	C1=CC=C(C(=C1)C2=C(C(=CC=C2)O)O)O	Biphenols	139.414873
2,2',3-Trihydroxybiphenyl|C03569	225.0522943	-1	[M+Na]+	USBNIYMZDQVDSO-UHFFFAOYSA-N	C12H10O3	C1=CC=C(C(=C1)C2=C(C(=CC=C2)O)O)O	Biphenols	149.0911229
2,2',3-Trihydroxybiphenyl|C03569	220.0968943	-1	[M+NH4]+	USBNIYMZDQVDSO-UHFFFAOYSA-N	C12H10O3	C1=CC=C(C(=C1)C2=C(C(=CC=C2)O)O)O	Biphenols	147.9098086
2-Amino-2-methylbutanoate|C03571	118.0862787	-1	[M+H]+	GCHPUFAZSONQIV-UHFFFAOYSA-N	C5H11NO2	CCC(C)(C(=O)O)N	L-alpha-amino acids	128.7204978
2-Amino-2-methylbutanoate|C03571	100.0756787	-1	[M+H-H2O]+	GCHPUFAZSONQIV-UHFFFAOYSA-N	C5H11NO2	CCC(C)(C(=O)O)N	L-alpha-amino acids	124.5082592
2-Amino-2-methylbutanoate|C03571	140.0682787	-1	[M+Na]+	GCHPUFAZSONQIV-UHFFFAOYSA-N	C5H11NO2	CCC(C)(C(=O)O)N	L-alpha-amino acids	133.7814503
2-Amino-2-methylbutanoate|C03571	135.1128787	-1	[M+NH4]+	GCHPUFAZSONQIV-UHFFFAOYSA-N	C5H11NO2	CCC(C)(C(=O)O)N	L-alpha-amino acids	132.6483345
2-Chloro-cis,cis-muconate|C03572	176.9949364	-1	[M+H]+	OZNNVVBQWHRHHH-HSFFGMMNSA-N	C6H5ClO4	C(=C\C(=O)O)\C=C(/C(=O)O)\Cl	Medium-chain fatty acids	136.884364
2-Chloro-cis,cis-muconate|C03572	158.9843364	-1	[M+H-H2O]+	OZNNVVBQWHRHHH-HSFFGMMNSA-N	C6H5ClO4	C(=C\C(=O)O)\C=C(/C(=O)O)\Cl	Medium-chain fatty acids	132.9441527
2-Chloro-cis,cis-muconate|C03572	198.9769364	-1	[M+Na]+	OZNNVVBQWHRHHH-HSFFGMMNSA-N	C6H5ClO4	C(=C\C(=O)O)\C=C(/C(=O)O)\Cl	Medium-chain fatty acids	141.6090381
2-Chloro-cis,cis-muconate|C03572	194.0215364	-1	[M+NH4]+	OZNNVVBQWHRHHH-HSFFGMMNSA-N	C6H5ClO4	C(=C\C(=O)O)\C=C(/C(=O)O)\Cl	Medium-chain fatty acids	140.5521296
2-Formylaminobenzaldehyde|C03574	150.0549785	-1	[M+H]+	PVIMSPYDDGDCTG-UHFFFAOYSA-N	C8H7NO2	C1=CC=C(C(=C1)C=O)NC=O	Anilides	132.0027519
2-Formylaminobenzaldehyde|C03574	132.0443785	-1	[M+H-H2O]+	PVIMSPYDDGDCTG-UHFFFAOYSA-N	C8H7NO2	C1=CC=C(C(=C1)C=O)NC=O	Anilides	127.4842834
2-Formylaminobenzaldehyde|C03574	172.0369785	-1	[M+Na]+	PVIMSPYDDGDCTG-UHFFFAOYSA-N	C8H7NO2	C1=CC=C(C(=C1)C=O)NC=O	Anilides	137.4322452
2-Formylaminobenzaldehyde|C03574	167.0815785	-1	[M+NH4]+	PVIMSPYDDGDCTG-UHFFFAOYSA-N	C8H7NO2	C1=CC=C(C(=C1)C=O)NC=O	Anilides	136.2165534
2-Iodophenol methyl ether|C03575	234.9614629	-1	[M+H]+	DVQWNQBEUKXONL-UHFFFAOYSA-N	C7H7IO	COC1=CC=CC=C1I	Anisoles	146.6973557
2-Iodophenol methyl ether|C03575	216.9508629	-1	[M+H-H2O]+	DVQWNQBEUKXONL-UHFFFAOYSA-N	C7H7IO	COC1=CC=CC=C1I	Anisoles	142.4164349
2-Iodophenol methyl ether|C03575	256.9434629	-1	[M+Na]+	DVQWNQBEUKXONL-UHFFFAOYSA-N	C7H7IO	COC1=CC=CC=C1I	Anisoles	151.8309772
2-Iodophenol methyl ether|C03575	251.9880629	-1	[M+NH4]+	DVQWNQBEUKXONL-UHFFFAOYSA-N	C7H7IO	COC1=CC=CC=C1I	Anisoles	150.6825433
Coenzyme M|C03576	142.9831361	-1	[M+H]+	ZNEWHQLOPFWXOF-UHFFFAOYSA-N	C2H6O3S2	C(CS(=O)(=O)O)S	Organosulfonic acids	131.7681874
Coenzyme M|C03576	124.9725361	-1	[M+H-H2O]+	ZNEWHQLOPFWXOF-UHFFFAOYSA-N	C2H6O3S2	C(CS(=O)(=O)O)S	Organosulfonic acids	127.7342773
Coenzyme M|C03576	164.9651361	-1	[M+Na]+	ZNEWHQLOPFWXOF-UHFFFAOYSA-N	C2H6O3S2	C(CS(=O)(=O)O)S	Organosulfonic acids	136.6103057
Coenzyme M|C03576	160.0097361	-1	[M+NH4]+	ZNEWHQLOPFWXOF-UHFFFAOYSA-N	C2H6O3S2	C(CS(=O)(=O)O)S	Organosulfonic acids	135.5266303
20-Hydroxyleukotriene E4|C03577	456.2414592	-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	216.5307678
20-Hydroxyleukotriene E4|C03577	438.2308592	-1	[M+H-H2O]+	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	214.5968578
20-Hydroxyleukotriene E4|C03577	478.2234592	-1	[M+Na]+	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	218.8076655
20-Hydroxyleukotriene E4|C03577	473.2680592	-1	[M+NH4]+	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	218.3024106
Gibberellin A8|C03579	365.1595033	-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	183.0495901
Gibberellin A8|C03579	347.1489033	-1	[M+H-H2O]+	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	180.4395589
Gibberellin A8|C03579	387.1415033	-1	[M+Na]+	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	186.1439827
Gibberellin A8|C03579	382.1861033	-1	[M+NH4]+	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	185.4551991
3''-Adenylylspectinomycin|C03580	662.2181711	-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	237.8981055
3''-Adenylylspectinomycin|C03580	644.2075711	-1	[M+H-H2O]+	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	237.2850371
3''-Adenylylspectinomycin|C03580	684.2001711	-1	[M+Na]+	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	238.5642564
3''-Adenylylspectinomycin|C03580	679.2447711	-1	[M+NH4]+	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	238.4219451
Resveratrol|C03582	229.0859443	-1	[M+H]+	LUKBXSAWLPMMSZ-OWOJBTEDSA-N	C14H12O3	C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O	Stilbenes	151.5934882
Resveratrol|C03582	211.0753443	-1	[M+H-H2O]+	LUKBXSAWLPMMSZ-OWOJBTEDSA-N	C14H12O3	C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O	Stilbenes	147.3642444
Resveratrol|C03582	251.0679443	-1	[M+Na]+	LUKBXSAWLPMMSZ-OWOJBTEDSA-N	C14H12O3	C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O	Stilbenes	156.6650192
Resveratrol|C03582	246.1125443	-1	[M+NH4]+	LUKBXSAWLPMMSZ-OWOJBTEDSA-N	C14H12O3	C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O	Stilbenes	155.5304871
3-(Uracil-1-yl)-L-alanine|C03584	200.0666058	-1	[M+H]+	FACUYWPMDKTVFU-BYPYZUCNSA-N	C7H9N3O4	C1=CN(C(=O)NC1=O)C[C@@H](C(=O)O)N	L-alpha-amino acids	142.8391691
3-(Uracil-1-yl)-L-alanine|C03584	182.0560058	-1	[M+H-H2O]+	FACUYWPMDKTVFU-BYPYZUCNSA-N	C7H9N3O4	C1=CN(C(=O)NC1=O)C[C@@H](C(=O)O)N	L-alpha-amino acids	138.893222
3-(Uracil-1-yl)-L-alanine|C03584	222.0486058	-1	[M+Na]+	FACUYWPMDKTVFU-BYPYZUCNSA-N	C7H9N3O4	C1=CN(C(=O)NC1=O)C[C@@H](C(=O)O)N	L-alpha-amino acids	147.5668319
3-(Uracil-1-yl)-L-alanine|C03584	217.0932058	-1	[M+NH4]+	FACUYWPMDKTVFU-BYPYZUCNSA-N	C7H9N3O4	C1=CN(C(=O)NC1=O)C[C@@H](C(=O)O)N	L-alpha-amino acids	146.509633
3-Chloro-cis,cis-muconate|C03585	176.9949364	-1	[M+H]+	ICMVYBXQDUXEEE-BXTBVDPRSA-N	C6H5ClO4	C(=C\C(=O)O)\C(=C/C(=O)O)\Cl	Medium-chain fatty acids	136.5230499
3-Chloro-cis,cis-muconate|C03585	158.9843364	-1	[M+H-H2O]+	ICMVYBXQDUXEEE-BXTBVDPRSA-N	C6H5ClO4	C(=C\C(=O)O)\C(=C/C(=O)O)\Cl	Medium-chain fatty acids	132.5783737
3-Chloro-cis,cis-muconate|C03585	198.9769364	-1	[M+Na]+	ICMVYBXQDUXEEE-BXTBVDPRSA-N	C6H5ClO4	C(=C\C(=O)O)\C(=C/C(=O)O)\Cl	Medium-chain fatty acids	141.2532829
3-Chloro-cis,cis-muconate|C03585	194.0215364	-1	[M+NH4]+	ICMVYBXQDUXEEE-BXTBVDPRSA-N	C6H5ClO4	C(=C\C(=O)O)\C(=C/C(=O)O)\Cl	Medium-chain fatty acids	140.1951108
2-Oxo-2,3-dihydrofuran-5-acetate|C03586	143.0339087	-1	[M+H]+	ZPEHSARSWGDCEX-UHFFFAOYSA-N	C6H6O4	C1C=C(OC1=O)CC(=O)O	Dicarboxylic acids and derivatives	129.9420404
2-Oxo-2,3-dihydrofuran-5-acetate|C03586	125.0233087	-1	[M+H-H2O]+	ZPEHSARSWGDCEX-UHFFFAOYSA-N	C6H6O4	C1C=C(OC1=O)CC(=O)O	Dicarboxylic acids and derivatives	125.3698738
2-Oxo-2,3-dihydrofuran-5-acetate|C03586	165.0159087	-1	[M+Na]+	ZPEHSARSWGDCEX-UHFFFAOYSA-N	C6H6O4	C1C=C(OC1=O)CC(=O)O	Dicarboxylic acids and derivatives	135.4378277
2-Oxo-2,3-dihydrofuran-5-acetate|C03586	160.0605087	-1	[M+NH4]+	ZPEHSARSWGDCEX-UHFFFAOYSA-N	C6H6O4	C1C=C(OC1=O)CC(=O)O	Dicarboxylic acids and derivatives	134.2071204
4,5alpha-Dihydrocortisone|C03588	363.2166243	-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	188.1279557
4,5alpha-Dihydrocortisone|C03588	345.2060243	-1	[M+H-H2O]+	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	185.5325334
4,5alpha-Dihydrocortisone|C03588	385.1986243	-1	[M+Na]+	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	191.206398
4,5alpha-Dihydrocortisone|C03588	380.2432243	-1	[M+NH4]+	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	190.5210292
4-Hydroxy-2-oxopentanoate|C03589	133.0495588	-1	[M+H]+	HFKQINMYQUXOCH-UHFFFAOYSA-N	C5H8O4	CC(CC(=O)C(=O)O)O	Short-chain keto acids and derivatives	131.3445714
4-Hydroxy-2-oxopentanoate|C03589	115.0389588	-1	[M+H-H2O]+	HFKQINMYQUXOCH-UHFFFAOYSA-N	C5H8O4	CC(CC(=O)C(=O)O)O	Short-chain keto acids and derivatives	127.1916881
4-Hydroxy-2-oxopentanoate|C03589	155.0315588	-1	[M+Na]+	HFKQINMYQUXOCH-UHFFFAOYSA-N	C5H8O4	CC(CC(=O)C(=O)O)O	Short-chain keto acids and derivatives	136.3317459
4-Hydroxy-2-oxopentanoate|C03589	150.0761588	-1	[M+NH4]+	HFKQINMYQUXOCH-UHFFFAOYSA-N	C5H8O4	CC(CC(=O)C(=O)O)O	Short-chain keto acids and derivatives	135.2153878
4-Hydroxyphenylglyoxylate|C03590	167.0339087	-1	[M+H]+	KXFJZKUFXHWWAJ-UHFFFAOYSA-N	C8H6O4	C1=CC(=CC=C1C(=O)C(=O)O)O	Benzoyl derivatives	134.7197344
4-Hydroxyphenylglyoxylate|C03590	149.0233087	-1	[M+H-H2O]+	KXFJZKUFXHWWAJ-UHFFFAOYSA-N	C8H6O4	C1=CC(=CC=C1C(=O)C(=O)O)O	Benzoyl derivatives	130.303309
4-Hydroxyphenylglyoxylate|C03590	189.0159087	-1	[M+Na]+	KXFJZKUFXHWWAJ-UHFFFAOYSA-N	C8H6O4	C1=CC(=CC=C1C(=O)C(=O)O)O	Benzoyl derivatives	140.0235407
4-Hydroxyphenylglyoxylate|C03590	184.0605087	-1	[M+NH4]+	KXFJZKUFXHWWAJ-UHFFFAOYSA-N	C8H6O4	C1=CC(=CC=C1C(=O)C(=O)O)O	Benzoyl derivatives	138.8362889
5-Chloro-3-methylcatechol|C03591	159.0207572	-1	[M+H]+	DEMKYMVOIBWYAM-UHFFFAOYSA-N	C7H7ClO2	CC1=CC(=CC(=C1O)O)Cl	4-chlorocatechols	130.449476
5-Chloro-3-methylcatechol|C03591	141.0101572	-1	[M+H-H2O]+	DEMKYMVOIBWYAM-UHFFFAOYSA-N	C7H7ClO2	CC1=CC(=CC(=C1O)O)Cl	4-chlorocatechols	125.8721671
5-Chloro-3-methylcatechol|C03591	181.0027572	-1	[M+Na]+	DEMKYMVOIBWYAM-UHFFFAOYSA-N	C7H7ClO2	CC1=CC(=CC(=C1O)O)Cl	4-chlorocatechols	135.9503403
5-Chloro-3-methylcatechol|C03591	176.0473572	-1	[M+NH4]+	DEMKYMVOIBWYAM-UHFFFAOYSA-N	C7H7ClO2	CC1=CC(=CC(=C1O)O)Cl	4-chlorocatechols	134.7186025
5-Methyl-2'-deoxycytidine|C03592	242.1135561	-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	155.307895
5-Methyl-2'-deoxycytidine|C03592	224.1029561	-1	[M+H-H2O]+	LUCHPKXVUGJYGU-XLPZGREQSA-N	C10H15N3O4	CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)CO)O	Pyrimidine 2'-deoxyribonucleosides	151.5423537
5-Methyl-2'-deoxycytidine|C03592	264.0955561	-1	[M+Na]+	LUCHPKXVUGJYGU-XLPZGREQSA-N	C10H15N3O4	CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)CO)O	Pyrimidine 2'-deoxyribonucleosides	159.8125898
5-Methyl-2'-deoxycytidine|C03592	259.1401561	-1	[M+NH4]+	LUCHPKXVUGJYGU-XLPZGREQSA-N	C10H15N3O4	CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)CO)O	Pyrimidine 2'-deoxyribonucleosides	158.8059145
7alpha-Hydroxycholesterol|C03594	403.3570811	-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	206.6640634
7alpha-Hydroxycholesterol|C03594	385.3464811	-1	[M+H-H2O]+	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	204.5817784
7alpha-Hydroxycholesterol|C03594	425.3390811	-1	[M+Na]+	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	209.1254072
7alpha-Hydroxycholesterol|C03594	420.3836811	-1	[M+NH4]+	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	208.5782565
8,11,14-Eicosatrienoyl-CoA|C03595	1056.367825	-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	302.8582809
8,11,14-Eicosatrienoyl-CoA|C03595	1038.357225	-1	[M+H-H2O]+	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	303.3767728
8,11,14-Eicosatrienoyl-CoA|C03595	1078.349825	-1	[M+Na]+	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	302.1865886
8,11,14-Eicosatrienoyl-CoA|C03595	1073.394425	-1	[M+NH4]+	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	302.3416978
Carboxymethyloxysuccinate|C03600	193.0343027	-1	[M+H]+	CIOXZGOUEYHNBF-UHFFFAOYSA-N	C6H8O7	C(C(C(=O)O)OCC(=O)O)C(=O)O	Tricarboxylic acids and derivatives	141.4702039
Carboxymethyloxysuccinate|C03600	175.0237027	-1	[M+H-H2O]+	CIOXZGOUEYHNBF-UHFFFAOYSA-N	C6H8O7	C(C(C(=O)O)OCC(=O)O)C(=O)O	Tricarboxylic acids and derivatives	137.7712806
Carboxymethyloxysuccinate|C03600	215.0163027	-1	[M+Na]+	CIOXZGOUEYHNBF-UHFFFAOYSA-N	C6H8O7	C(C(C(=O)O)OCC(=O)O)C(=O)O	Tricarboxylic acids and derivatives	145.8993431
Carboxymethyloxysuccinate|C03600	210.0609027	-1	[M+NH4]+	CIOXZGOUEYHNBF-UHFFFAOYSA-N	C6H8O7	C(C(C(=O)O)OCC(=O)O)C(=O)O	Tricarboxylic acids and derivatives	144.909151
Chloramphenicol 3-acetate|C03601	365.0301916	-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	175.8214888
Chloramphenicol 3-acetate|C03601	347.0195916	-1	[M+H-H2O]+	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	173.0752906
Chloramphenicol 3-acetate|C03601	387.0121916	-1	[M+Na]+	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	179.0802691
Chloramphenicol 3-acetate|C03601	382.0567916	-1	[M+NH4]+	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	178.3546037
D-Erythrulose 4-phosphate|C03604	201.0158893	-1	[M+H]+	WUVPHPUDYOVMOE-SCSAIBSYSA-N	C4H9O7P	C([C@H](C(=O)CO)O)OP(=O)(O)O	Monoalkyl phosphates	142.3760493
D-Erythrulose 4-phosphate|C03604	183.0052893	-1	[M+H-H2O]+	WUVPHPUDYOVMOE-SCSAIBSYSA-N	C4H9O7P	C([C@H](C(=O)CO)O)OP(=O)(O)O	Monoalkyl phosphates	138.6719016
D-Erythrulose 4-phosphate|C03604	222.9978893	-1	[M+Na]+	WUVPHPUDYOVMOE-SCSAIBSYSA-N	C4H9O7P	C([C@H](C(=O)CO)O)OP(=O)(O)O	Monoalkyl phosphates	146.8110204
D-Erythrulose 4-phosphate|C03604	218.0424893	-1	[M+NH4]+	WUVPHPUDYOVMOE-SCSAIBSYSA-N	C4H9O7P	C([C@H](C(=O)CO)O)OP(=O)(O)O	Monoalkyl phosphates	145.8195655
D-Hamamelose 2(1)-phosphate|C03606	261.0370187	-1	[M+H]+	CCVWXXPZLVDVMU-DUVQVXGLSA-N	C6H13O9P	C1[C@H]([C@H]([C@@](C(O1)O)(COP(=O)(O)O)O)O)O	NA	154.8288965
D-Hamamelose 2(1)-phosphate|C03606	243.0264187	-1	[M+H-H2O]+	CCVWXXPZLVDVMU-DUVQVXGLSA-N	C6H13O9P	C1[C@H]([C@H]([C@@](C(O1)O)(COP(=O)(O)O)O)O)O	NA	151.2129776
D-Hamamelose 2(1)-phosphate|C03606	283.0190187	-1	[M+Na]+	CCVWXXPZLVDVMU-DUVQVXGLSA-N	C6H13O9P	C1[C@H]([C@H]([C@@](C(O1)O)(COP(=O)(O)O)O)O)O	NA	159.1504737
D-Hamamelose 2(1)-phosphate|C03606	278.0636187	-1	[M+NH4]+	CCVWXXPZLVDVMU-DUVQVXGLSA-N	C6H13O9P	C1[C@H]([C@H]([C@@](C(O1)O)(COP(=O)(O)O)O)O)O	NA	158.1851227
Inosine 5'-tetraphosphate|C03614	588.9533917	-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	207.7530956
Inosine 5'-tetraphosphate|C03614	570.9427917	-1	[M+H-H2O]+	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	206.4192282
Inosine 5'-tetraphosphate|C03614	610.9353917	-1	[M+Na]+	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	209.2898636
Inosine 5'-tetraphosphate|C03614	605.9799917	-1	[M+NH4]+	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	208.952181
L-threo-3-Methylaspartate|C03618	148.0604578	-1	[M+H]+	LXRUAYBIUSUULX-HRFVKAFMSA-N	C5H9NO4	C[C@@H]([C@@H](C(=O)O)N)C(=O)O	L-alpha-amino acids	134.4187567
L-threo-3-Methylaspartate|C03618	130.0498578	-1	[M+H-H2O]+	LXRUAYBIUSUULX-HRFVKAFMSA-N	C5H9NO4	C[C@@H]([C@@H](C(=O)O)N)C(=O)O	L-alpha-amino acids	130.4290426
L-threo-3-Methylaspartate|C03618	170.0424578	-1	[M+Na]+	LXRUAYBIUSUULX-HRFVKAFMSA-N	C5H9NO4	C[C@@H]([C@@H](C(=O)O)N)C(=O)O	L-alpha-amino acids	139.2055383
L-threo-3-Methylaspartate|C03618	165.0870578	-1	[M+NH4]+	LXRUAYBIUSUULX-HRFVKAFMSA-N	C5H9NO4	C[C@@H]([C@@H](C(=O)O)N)C(=O)O	L-alpha-amino acids	138.13447
Methyl beta-D-galactoside|C03619	195.0863383	-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	144.6422121
Methyl beta-D-galactoside|C03619	177.0757383	-1	[M+H-H2O]+	HOVAGTYPODGVJG-VOQCIKJUSA-N	C7H14O6	CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O	O-glycosyl compounds	140.5157667
Methyl beta-D-galactoside|C03619	217.0683383	-1	[M+Na]+	HOVAGTYPODGVJG-VOQCIKJUSA-N	C7H14O6	CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O	O-glycosyl compounds	149.5899331
Methyl beta-D-galactoside|C03619	212.1129383	-1	[M+NH4]+	HOVAGTYPODGVJG-VOQCIKJUSA-N	C7H14O6	CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O	O-glycosyl compounds	148.4831533
N-Acetoxy-4-aminobiphenyl|C03621	228.1019288	-1	[M+H]+	NRUZSSFWZUVQMS-UHFFFAOYSA-N	C14H13NO2	CC(=O)ONC1=CC=C(C=C1)C2=CC=CC=C2	Biphenyls and derivatives	151.3363406
N-Acetoxy-4-aminobiphenyl|C03621	210.0913288	-1	[M+H-H2O]+	NRUZSSFWZUVQMS-UHFFFAOYSA-N	C14H13NO2	CC(=O)ONC1=CC=C(C=C1)C2=CC=CC=C2	Biphenyls and derivatives	147.2588388
N-Acetoxy-4-aminobiphenyl|C03621	250.0839288	-1	[M+Na]+	NRUZSSFWZUVQMS-UHFFFAOYSA-N	C14H13NO2	CC(=O)ONC1=CC=C(C=C1)C2=CC=CC=C2	Biphenyls and derivatives	156.2226638
N-Acetoxy-4-aminobiphenyl|C03621	245.1285288	-1	[M+NH4]+	NRUZSSFWZUVQMS-UHFFFAOYSA-N	C14H13NO2	CC(=O)ONC1=CC=C(C=C1)C2=CC=CC=C2	Biphenyls and derivatives	155.1298806
N-Hydroxy-4-aminobiphenyl|C03622	186.0913641	-1	[M+H]+	MYVLYOJYVMLSFA-UHFFFAOYSA-N	C12H11NO	C1=CC=C(C=C1)C2=CC=C(C=C2)NO	Biphenyls and derivatives	141.1427418
N-Hydroxy-4-aminobiphenyl|C03622	168.0807641	-1	[M+H-H2O]+	MYVLYOJYVMLSFA-UHFFFAOYSA-N	C12H11NO	C1=CC=C(C=C1)C2=CC=C(C=C2)NO	Biphenyls and derivatives	136.6554126
N-Hydroxy-4-aminobiphenyl|C03622	208.0733641	-1	[M+Na]+	MYVLYOJYVMLSFA-UHFFFAOYSA-N	C12H11NO	C1=CC=C(C=C1)C2=CC=C(C=C2)NO	Biphenyls and derivatives	146.5317295
N-Hydroxy-4-aminobiphenyl|C03622	203.1179641	-1	[M+NH4]+	MYVLYOJYVMLSFA-UHFFFAOYSA-N	C12H11NO	C1=CC=C(C=C1)C2=CC=C(C=C2)NO	Biphenyls and derivatives	145.3254053
N-Methyl-2-oxoglutaramate|C03623	160.0604578	-1	[M+H]+	MOIJYNHJLPUMNX-UHFFFAOYSA-N	C6H9NO4	CNC(=O)CCC(=O)C(=O)O	Short-chain keto acids and derivatives	136.0223188
N-Methyl-2-oxoglutaramate|C03623	142.0498578	-1	[M+H-H2O]+	MOIJYNHJLPUMNX-UHFFFAOYSA-N	C6H9NO4	CNC(=O)CCC(=O)C(=O)O	Short-chain keto acids and derivatives	132.0802904
N-Methyl-2-oxoglutaramate|C03623	182.0424578	-1	[M+Na]+	MOIJYNHJLPUMNX-UHFFFAOYSA-N	C6H9NO4	CNC(=O)CCC(=O)C(=O)O	Short-chain keto acids and derivatives	140.7501074
N-Methyl-2-oxoglutaramate|C03623	177.0870578	-1	[M+NH4]+	MOIJYNHJLPUMNX-UHFFFAOYSA-N	C6H9NO4	CNC(=O)CCC(=O)C(=O)O	Short-chain keto acids and derivatives	139.6924119
N-Phosphohypotaurocyamine|C03624	232.0151781	-1	[M+H]+	ZGZSALVJNJADDS-UHFFFAOYSA-N	C3H10N3O5PS	C(CS(=O)O)N=C(N)NP(=O)(O)O	Organic phosphoric acids and derivatives	147.4046557
N-Phosphohypotaurocyamine|C03624	214.0045781	-1	[M+H-H2O]+	ZGZSALVJNJADDS-UHFFFAOYSA-N	C3H10N3O5PS	C(CS(=O)O)N=C(N)NP(=O)(O)O	Organic phosphoric acids and derivatives	144.0101979
N-Phosphohypotaurocyamine|C03624	253.9971781	-1	[M+Na]+	ZGZSALVJNJADDS-UHFFFAOYSA-N	C3H10N3O5PS	C(CS(=O)O)N=C(N)NP(=O)(O)O	Organic phosphoric acids and derivatives	151.4604221
N-Phosphohypotaurocyamine|C03624	249.0417781	-1	[M+NH4]+	ZGZSALVJNJADDS-UHFFFAOYSA-N	C3H10N3O5PS	C(CS(=O)O)N=C(N)NP(=O)(O)O	Organic phosphoric acids and derivatives	150.5545607
NG,NG-Dimethyl-L-arginine|C03626	203.150276	-1	[M+H]+	YDGMGEXADBMOMJ-LURJTMIESA-N	C8H18N4O2	CN(C)C(=NCCC[C@@H](C(=O)O)N)N	Arginine and derivatives	146.7424992
NG,NG-Dimethyl-L-arginine|C03626	185.139676	-1	[M+H-H2O]+	YDGMGEXADBMOMJ-LURJTMIESA-N	C8H18N4O2	CN(C)C(=NCCC[C@@H](C(=O)O)N)N	Arginine and derivatives	143.2083218
NG,NG-Dimethyl-L-arginine|C03626	225.132276	-1	[M+Na]+	YDGMGEXADBMOMJ-LURJTMIESA-N	C8H18N4O2	CN(C)C(=NCCC[C@@H](C(=O)O)N)N	Arginine and derivatives	150.9700065
NG,NG-Dimethyl-L-arginine|C03626	220.176876	-1	[M+NH4]+	YDGMGEXADBMOMJ-LURJTMIESA-N	C8H18N4O2	CN(C)C(=NCCC[C@@H](C(=O)O)N)N	Arginine and derivatives	150.0253176
O-Phosphorylhydroxylamine|C03629	113.9950943	-1	[M+H]+	JZTPOMIFAFKKSK-UHFFFAOYSA-N	H4NO4P	NOP(=O)(O)O	Non-metal phosphates	131.2415376
O-Phosphorylhydroxylamine|C03629	95.9844943	-1	[M+H-H2O]+	JZTPOMIFAFKKSK-UHFFFAOYSA-N	H4NO4P	NOP(=O)(O)O	Non-metal phosphates	127.0406856
O-Phosphorylhydroxylamine|C03629	135.9770943	-1	[M+Na]+	JZTPOMIFAFKKSK-UHFFFAOYSA-N	H4NO4P	NOP(=O)(O)O	Non-metal phosphates	136.2899607
O-Phosphorylhydroxylamine|C03629	131.0216943	-1	[M+NH4]+	JZTPOMIFAFKKSK-UHFFFAOYSA-N	H4NO4P	NOP(=O)(O)O	Non-metal phosphates	135.1595386
Oleoylglycerone phosphate|C03630	435.2506405	-1	[M+H]+	YZKFNNQAEBNCEN-KTKRTIGZSA-N	C21H39O7P	CCCCCCCC/C=C\CCCCCCCC(=O)OCC(=O)COP(=O)(O)O	O-acylglycerone-phosphates	210.2033353
Oleoylglycerone phosphate|C03630	417.2400405	-1	[M+H-H2O]+	YZKFNNQAEBNCEN-KTKRTIGZSA-N	C21H39O7P	CCCCCCCC/C=C\CCCCCCCC(=O)OCC(=O)COP(=O)(O)O	O-acylglycerone-phosphates	208.197498
Oleoylglycerone phosphate|C03630	457.2326405	-1	[M+Na]+	YZKFNNQAEBNCEN-KTKRTIGZSA-N	C21H39O7P	CCCCCCCC/C=C\CCCCCCCC(=O)OCC(=O)COP(=O)(O)O	O-acylglycerone-phosphates	212.5686529
Oleoylglycerone phosphate|C03630	452.2772405	-1	[M+NH4]+	YZKFNNQAEBNCEN-KTKRTIGZSA-N	C21H39O7P	CCCCCCCC/C=C\CCCCCCCC(=O)OCC(=O)COP(=O)(O)O	O-acylglycerone-phosphates	212.0434074
Phorbol 12,13-dibutanoate|C03634	505.2796186	-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	215.4277615
Phorbol 12,13-dibutanoate|C03634	487.2690186	-1	[M+H-H2O]+	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	213.8818795
Phorbol 12,13-dibutanoate|C03634	527.2616186	-1	[M+Na]+	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	217.2323889
Phorbol 12,13-dibutanoate|C03634	522.3062186	-1	[M+NH4]+	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	216.8334602
Sphingosyl-phosphocholine|C03640	466.3530347	-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	226.4377769
Sphingosyl-phosphocholine|C03640	448.3424347	-1	[M+H-H2O]+	JLVSPVFPBBFMBE-HXSWCURESA-O	C23H50N2O5P	CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)OCC[N+](C)(C)C)N)O	Sphingosylphosphorylcholines	224.8433426
Sphingosyl-phosphocholine|C03640	488.3350347	-1	[M+Na]+	JLVSPVFPBBFMBE-HXSWCURESA-O	C23H50N2O5P	CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)OCC[N+](C)(C)C)N)O	Sphingosylphosphorylcholines	228.3057585
Sphingosyl-phosphocholine|C03640	483.3796347	-1	[M+NH4]+	JLVSPVFPBBFMBE-HXSWCURESA-O	C23H50N2O5P	CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)OCC[N+](C)(C)C)N)O	Sphingosylphosphorylcholines	227.8921586
Sterol 3-beta-D-glucoside|C03641	411.2741392	-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	202.7140038
Sterol 3-beta-D-glucoside|C03641	393.2635392	-1	[M+H-H2O]+	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	200.6955613
Sterol 3-beta-D-glucoside|C03641	433.2561392	-1	[M+Na]+	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	205.0884781
Sterol 3-beta-D-glucoside|C03641	428.3007392	-1	[M+NH4]+	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	204.5617678
Taurolithocholate sulfate|C03642	564.2659598	-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	226.9918472
Taurolithocholate sulfate|C03642	546.2553598	-1	[M+H-H2O]+	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	225.9037374
Taurolithocholate sulfate|C03642	586.2479598	-1	[M+Na]+	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	228.2421364
Taurolithocholate sulfate|C03642	581.2925598	-1	[M+NH4]+	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	227.9677406
Bis-gamma-glutamylcystine|C03646	499.1163352	-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	201.633219
Bis-gamma-glutamylcystine|C03646	481.1057352	-1	[M+H-H2O]+	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	200.3602134
Bis-gamma-glutamylcystine|C03646	521.0983352	-1	[M+Na]+	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	203.1011744
Bis-gamma-glutamylcystine|C03646	516.1429352	-1	[M+NH4]+	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	202.778485
cis-3,4-Leucopelargonidin|C03648	291.0863383	-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	168.9403675
cis-3,4-Leucopelargonidin|C03648	273.0757383	-1	[M+H-H2O]+	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	165.2611842
cis-3,4-Leucopelargonidin|C03648	313.0683383	-1	[M+Na]+	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	173.3378022
cis-3,4-Leucopelargonidin|C03648	308.1129383	-1	[M+NH4]+	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	172.3554793
(2R,3S)-2,3-Dimethylmalate|C03652	163.0601235	-1	[M+H]+	WTIIULQJLZEHGZ-HODUVHNASA-N	C6H10O5	C[C@H](C(=O)O)C(C)(C(=O)O)O	Hydroxy fatty acids	136.2513942
(2R,3S)-2,3-Dimethylmalate|C03652	145.0495235	-1	[M+H-H2O]+	WTIIULQJLZEHGZ-HODUVHNASA-N	C6H10O5	C[C@H](C(=O)O)C(C)(C(=O)O)O	Hydroxy fatty acids	132.3838291
(2R,3S)-2,3-Dimethylmalate|C03652	185.0421235	-1	[M+Na]+	WTIIULQJLZEHGZ-HODUVHNASA-N	C6H10O5	C[C@H](C(=O)O)C(C)(C(=O)O)O	Hydroxy fatty acids	140.8881449
(2R,3S)-2,3-Dimethylmalate|C03652	180.0867235	-1	[M+NH4]+	WTIIULQJLZEHGZ-HODUVHNASA-N	C6H10O5	C[C@H](C(=O)O)C(C)(C(=O)O)O	Hydroxy fatty acids	139.8509854
(S)-5-Amino-3-oxohexanoic acid|C03656	146.0811933	-1	[M+H]+	FAASBXNEOGMQHS-BYPYZUCNSA-N	C6H11NO3	C[C@@H](CC(=O)CC(=O)O)N	Medium-chain keto acids and derivatives	133.8393228
(S)-5-Amino-3-oxohexanoic acid|C03656	128.0705933	-1	[M+H-H2O]+	FAASBXNEOGMQHS-BYPYZUCNSA-N	C6H11NO3	C[C@@H](CC(=O)CC(=O)O)N	Medium-chain keto acids and derivatives	129.7894759
(S)-5-Amino-3-oxohexanoic acid|C03656	168.0631933	-1	[M+Na]+	FAASBXNEOGMQHS-BYPYZUCNSA-N	C6H11NO3	C[C@@H](CC(=O)CC(=O)O)N	Medium-chain keto acids and derivatives	138.6997668
(S)-5-Amino-3-oxohexanoic acid|C03656	163.1077933	-1	[M+NH4]+	FAASBXNEOGMQHS-BYPYZUCNSA-N	C6H11NO3	C[C@@H](CC(=O)CC(=O)O)N	Medium-chain keto acids and derivatives	137.6120679
1,4-Dihydroxy-2-naphthoate|C03657	205.0495588	-1	[M+H]+	VOJUXHHACRXLTD-UHFFFAOYSA-N	C11H8O4	C1=CC=C2C(=C1)C(=CC(=C2O)C(=O)O)O	Naphthalenecarboxylic acids	143.7273599
1,4-Dihydroxy-2-naphthoate|C03657	187.0389588	-1	[M+H-H2O]+	VOJUXHHACRXLTD-UHFFFAOYSA-N	C11H8O4	C1=CC=C2C(=C1)C(=CC(=C2O)C(=O)O)O	Naphthalenecarboxylic acids	139.4774828
1,4-Dihydroxy-2-naphthoate|C03657	227.0315588	-1	[M+Na]+	VOJUXHHACRXLTD-UHFFFAOYSA-N	C11H8O4	C1=CC=C2C(=C1)C(=CC(=C2O)C(=O)O)O	Naphthalenecarboxylic acids	148.8251838
1,4-Dihydroxy-2-naphthoate|C03657	222.0761588	-1	[M+NH4]+	VOJUXHHACRXLTD-UHFFFAOYSA-N	C11H8O4	C1=CC=C2C(=C1)C(=CC(=C2O)C(=O)O)O	Naphthalenecarboxylic acids	147.6846204
1F-beta-D-Fructosylsucrose|C03661	505.1763352	-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	209.5090218
1F-beta-D-Fructosylsucrose|C03661	487.1657352	-1	[M+H-H2O]+	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	207.8524855
1F-beta-D-Fructosylsucrose|C03661	527.1583352	-1	[M+Na]+	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	211.440015
1F-beta-D-Fructosylsucrose|C03661	522.2029352	-1	[M+NH4]+	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	211.0134353
2'-Hydroxypseudobaptigenin|C03662	303.0499527	-1	[M+H]+	LDAGXWNIKJJGNC-UHFFFAOYSA-N	C15H10O7	C1=CC2=C(C=C1O)OC(=CC2=O)C3=CC(=C(C(=C3O)O)O)O	NA	167.9355109
2'-Hydroxypseudobaptigenin|C03662	285.0393527	-1	[M+H-H2O]+	LDAGXWNIKJJGNC-UHFFFAOYSA-N	C15H10O7	C1=CC2=C(C=C1O)OC(=CC2=O)C3=CC(=C(C(=C3O)O)O)O	NA	164.232157
2'-Hydroxypseudobaptigenin|C03662	325.0319527	-1	[M+Na]+	LDAGXWNIKJJGNC-UHFFFAOYSA-N	C15H10O7	C1=CC2=C(C=C1O)OC(=CC2=O)C3=CC(=C(C(=C3O)O)O)O	NA	172.3619605
2'-Hydroxypseudobaptigenin|C03662	320.0765527	-1	[M+NH4]+	LDAGXWNIKJJGNC-UHFFFAOYSA-N	C15H10O7	C1=CC2=C(C=C1O)OC(=CC2=O)C3=CC(=C(C(=C3O)O)O)O	NA	171.373143
2',4'-Dihydroxyacetophenone|C03663	153.0546442	-1	[M+H]+	SULYEHHGGXARJS-UHFFFAOYSA-N	C8H8O3	CC(=O)C1=C(C=C(C=C1)O)O	Alkyl-phenylketones	131.672539
2',4'-Dihydroxyacetophenone|C03663	135.0440442	-1	[M+H-H2O]+	SULYEHHGGXARJS-UHFFFAOYSA-N	C8H8O3	CC(=O)C1=C(C=C(C=C1)O)O	Alkyl-phenylketones	127.0973259
2',4'-Dihydroxyacetophenone|C03663	175.0366442	-1	[M+Na]+	SULYEHHGGXARJS-UHFFFAOYSA-N	C8H8O3	CC(=O)C1=C(C=C(C=C1)O)O	Alkyl-phenylketones	137.171186
2',4'-Dihydroxyacetophenone|C03663	170.0812442	-1	[M+NH4]+	SULYEHHGGXARJS-UHFFFAOYSA-N	C8H8O3	CC(=O)C1=C(C=C(C=C1)O)O	Alkyl-phenylketones	135.9399156
2,4-Dichlorophenoxyacetate|C03664	220.9766995	-1	[M+H]+	OVSKIKFHRZPJSS-UHFFFAOYSA-N	C8H6Cl2O3	C1=CC(=C(C=C1Cl)Cl)OCC(=O)O	Chlorophenoxyacetates	142.3080854
2,4-Dichlorophenoxyacetate|C03664	202.9660995	-1	[M+H-H2O]+	OVSKIKFHRZPJSS-UHFFFAOYSA-N	C8H6Cl2O3	C1=CC(=C(C=C1Cl)Cl)OCC(=O)O	Chlorophenoxyacetates	138.3838339
2,4-Dichlorophenoxyacetate|C03664	242.9586995	-1	[M+Na]+	OVSKIKFHRZPJSS-UHFFFAOYSA-N	C8H6Cl2O3	C1=CC(=C(C=C1Cl)Cl)OCC(=O)O	Chlorophenoxyacetates	147.008001
2,4-Dichlorophenoxyacetate|C03664	238.0032995	-1	[M+NH4]+	OVSKIKFHRZPJSS-UHFFFAOYSA-N	C8H6Cl2O3	C1=CC(=C(C=C1Cl)Cl)OCC(=O)O	Chlorophenoxyacetates	145.9571768
2-Amino-2-methylpropanoate|C03665	104.0706286	-1	[M+H]+	FUOOLUPWFVMBKG-UHFFFAOYSA-N	C4H9NO2	CC(C)(C(=O)O)N	Alpha amino acids	126.3171647
2-Amino-2-methylpropanoate|C03665	86.0600286	-1	[M+H-H2O]+	FUOOLUPWFVMBKG-UHFFFAOYSA-N	C4H9NO2	CC(C)(C(=O)O)N	Alpha amino acids	122.0880333
2-Amino-2-methylpropanoate|C03665	126.0526286	-1	[M+Na]+	FUOOLUPWFVMBKG-UHFFFAOYSA-N	C4H9NO2	CC(C)(C(=O)O)N	Alpha amino acids	131.4001244
2-Amino-2-methylpropanoate|C03665	121.0972286	-1	[M+NH4]+	FUOOLUPWFVMBKG-UHFFFAOYSA-N	C4H9NO2	CC(C)(C(=O)O)N	Alpha amino acids	130.2619157
2-Carboxy-cis,cis-muconate|C03666	187.023738	-1	[M+H]+	SLUDRBHRUDRZJZ-IWQZZHSRSA-N	C7H6O6	C(=C\C(=O)O)\C=C(C(=O)O)C(=O)O	Tricarboxylic acids and derivatives	140.3294268
2-Carboxy-cis,cis-muconate|C03666	169.013138	-1	[M+H-H2O]+	SLUDRBHRUDRZJZ-IWQZZHSRSA-N	C7H6O6	C(=C\C(=O)O)\C=C(C(=O)O)C(=O)O	Tricarboxylic acids and derivatives	136.4695218
2-Carboxy-cis,cis-muconate|C03666	209.005738	-1	[M+Na]+	SLUDRBHRUDRZJZ-IWQZZHSRSA-N	C7H6O6	C(=C\C(=O)O)\C=C(C(=O)O)C(=O)O	Tricarboxylic acids and derivatives	144.955334
2-Carboxy-cis,cis-muconate|C03666	204.050338	-1	[M+NH4]+	SLUDRBHRUDRZJZ-IWQZZHSRSA-N	C7H6O6	C(=C\C(=O)O)\C=C(C(=O)O)C(=O)O	Tricarboxylic acids and derivatives	143.9207603
2-Pyrone-4,6-dicarboxylate|C03671	185.0080879	-1	[M+H]+	VRMXCPVFSJVVCA-UHFFFAOYSA-N	C7H4O6	C1=C(C=C(OC1=O)C(=O)O)C(=O)O	Pyranones and derivatives	137.4067678
2-Pyrone-4,6-dicarboxylate|C03671	166.9974879	-1	[M+H-H2O]+	VRMXCPVFSJVVCA-UHFFFAOYSA-N	C7H4O6	C1=C(C=C(OC1=O)C(=O)O)C(=O)O	Pyranones and derivatives	133.0704608
2-Pyrone-4,6-dicarboxylate|C03671	206.9900879	-1	[M+Na]+	VRMXCPVFSJVVCA-UHFFFAOYSA-N	C7H4O6	C1=C(C=C(OC1=O)C(=O)O)C(=O)O	Pyranones and derivatives	142.6117904
2-Pyrone-4,6-dicarboxylate|C03671	202.0346879	-1	[M+NH4]+	VRMXCPVFSJVVCA-UHFFFAOYSA-N	C7H4O6	C1=C(C=C(OC1=O)C(=O)O)C(=O)O	Pyranones and derivatives	141.4469004
3-(4-Hydroxyphenyl)lactate|C03672	183.0652089	-1	[M+H]+	JVGVDSSUAVXRDY-UHFFFAOYSA-N	C9H10O4	C1=CC(=CC=C1CC(C(=O)O)O)O	Phenylpropanoic acids	140.2483554
3-(4-Hydroxyphenyl)lactate|C03672	165.0546089	-1	[M+H-H2O]+	JVGVDSSUAVXRDY-UHFFFAOYSA-N	C9H10O4	C1=CC(=CC=C1CC(C(=O)O)O)O	Phenylpropanoic acids	136.0311783
3-(4-Hydroxyphenyl)lactate|C03672	205.0472089	-1	[M+Na]+	JVGVDSSUAVXRDY-UHFFFAOYSA-N	C9H10O4	C1=CC(=CC=C1CC(C(=O)O)O)O	Phenylpropanoic acids	145.3078337
3-(4-Hydroxyphenyl)lactate|C03672	200.0918089	-1	[M+NH4]+	JVGVDSSUAVXRDY-UHFFFAOYSA-N	C9H10O4	C1=CC(=CC=C1CC(C(=O)O)O)O	Phenylpropanoic acids	144.1757655
3-(ADP)-2-phosphoglycerate|C03673	596.0190896	-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	212.4565608
3-(ADP)-2-phosphoglycerate|C03673	578.0084896	-1	[M+H-H2O]+	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	211.2900971
3-(ADP)-2-phosphoglycerate|C03673	618.0010896	-1	[M+Na]+	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	213.7908506
3-(ADP)-2-phosphoglycerate|C03673	613.0456896	-1	[M+NH4]+	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	213.4986328
3-Hydroxy-cis,cis-muconate|C03676	159.0288233	-1	[M+H]+	DLKZGMNZEDNHKO-BXTBVDPRSA-N	C6H6O5	C(=C\C(=O)O)\C(=C/C(=O)O)\O	Medium-chain fatty acids	134.526197
3-Hydroxy-cis,cis-muconate|C03676	141.0182233	-1	[M+H-H2O]+	DLKZGMNZEDNHKO-BXTBVDPRSA-N	C6H6O5	C(=C\C(=O)O)\C(=C/C(=O)O)\O	Medium-chain fatty acids	130.4692135
3-Hydroxy-cis,cis-muconate|C03676	181.0108233	-1	[M+Na]+	DLKZGMNZEDNHKO-BXTBVDPRSA-N	C6H6O5	C(=C\C(=O)O)\C(=C/C(=O)O)\O	Medium-chain fatty acids	139.3946184
3-Hydroxy-cis,cis-muconate|C03676	176.0554233	-1	[M+NH4]+	DLKZGMNZEDNHKO-BXTBVDPRSA-N	C6H6O5	C(=C\C(=O)O)\C(=C/C(=O)O)\O	Medium-chain fatty acids	138.3051908
4,21-Dehydrogeissoschizine|C03677	352.1781678	-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	185.7842459
4,21-Dehydrogeissoschizine|C03677	334.1675678	-1	[M+H-H2O]+	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	182.7881531
4,21-Dehydrogeissoschizine|C03677	374.1601678	-1	[M+Na]+	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	189.3494474
4,21-Dehydrogeissoschizine|C03677	369.2047678	-1	[M+NH4]+	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	188.5545741
4-Amino-3-hydroxybutanoate|C03678	120.0655432	-1	[M+H]+	YQGDEPYYFWUPGO-UHFFFAOYSA-N	C4H9NO3	C(C(CN)O)C(=O)O	Gamma amino acids and derivatives	129.2837846
4-Amino-3-hydroxybutanoate|C03678	102.0549432	-1	[M+H-H2O]+	YQGDEPYYFWUPGO-UHFFFAOYSA-N	C4H9NO3	C(C(CN)O)C(=O)O	Gamma amino acids and derivatives	125.0991373
4-Amino-3-hydroxybutanoate|C03678	142.0475432	-1	[M+Na]+	YQGDEPYYFWUPGO-UHFFFAOYSA-N	C4H9NO3	C(C(CN)O)C(=O)O	Gamma amino acids and derivatives	134.3108833
4-Amino-3-hydroxybutanoate|C03678	137.0921432	-1	[M+NH4]+	YQGDEPYYFWUPGO-UHFFFAOYSA-N	C4H9NO3	C(C(CN)O)C(=O)O	Gamma amino acids and derivatives	133.1854158
4-Chlorophenylacetonitrile|C03679	152.0261769	-1	[M+H]+	IVYMIRMKXZAHRV-UHFFFAOYSA-N	C8H6ClN	C1=CC(=CC=C1CC#N)Cl	Benzyl cyanides	128.9532508
4-Chlorophenylacetonitrile|C03679	134.0155769	-1	[M+H-H2O]+	IVYMIRMKXZAHRV-UHFFFAOYSA-N	C8H6ClN	C1=CC(=CC=C1CC#N)Cl	Benzyl cyanides	124.3880615
4-Chlorophenylacetonitrile|C03679	174.0081769	-1	[M+Na]+	IVYMIRMKXZAHRV-UHFFFAOYSA-N	C8H6ClN	C1=CC(=CC=C1CC#N)Cl	Benzyl cyanides	134.4397735
4-Chlorophenylacetonitrile|C03679	169.0527769	-1	[M+NH4]+	IVYMIRMKXZAHRV-UHFFFAOYSA-N	C8H6ClN	C1=CC(=CC=C1CC#N)Cl	Benzyl cyanides	133.2112258
4-Imidazolone-5-propanoate|C03680	157.0607922	-1	[M+H]+	HEXMLHKQVUFYME-UHFFFAOYSA-N	C6H8N2O3	C1=NC(C(=O)N1)CCC(=O)O	Imidazolyl carboxylic acids and derivatives	133.8068326
4-Imidazolone-5-propanoate|C03680	139.0501922	-1	[M+H-H2O]+	HEXMLHKQVUFYME-UHFFFAOYSA-N	C6H8N2O3	C1=NC(C(=O)N1)CCC(=O)O	Imidazolyl carboxylic acids and derivatives	129.4505157
4-Imidazolone-5-propanoate|C03680	179.0427922	-1	[M+Na]+	HEXMLHKQVUFYME-UHFFFAOYSA-N	C6H8N2O3	C1=NC(C(=O)N1)CCC(=O)O	Imidazolyl carboxylic acids and derivatives	139.0380401
4-Imidazolone-5-propanoate|C03680	174.0873922	-1	[M+NH4]+	HEXMLHKQVUFYME-UHFFFAOYSA-N	C6H8N2O3	C1=NC(C(=O)N1)CCC(=O)O	Imidazolyl carboxylic acids and derivatives	137.8670806
5alpha-Pregnane-3,20-dione|C03681	317.2475305	-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	181.522921
5alpha-Pregnane-3,20-dione|C03681	299.2369305	-1	[M+H-H2O]+	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	178.622091
5alpha-Pregnane-3,20-dione|C03681	339.2295305	-1	[M+Na]+	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	184.9758229
5alpha-Pregnane-3,20-dione|C03681	334.2741305	-1	[M+NH4]+	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	184.205885
6-Acetamido-3-oxohexanoate|C03682	188.091758	-1	[M+H]+	GICCYAKQXAHHKY-UHFFFAOYSA-N	C8H13NO4	CC(=O)NCCCC(=O)CC(=O)O	Medium-chain keto acids and derivatives	141.6415922
6-Acetamido-3-oxohexanoate|C03682	170.081158	-1	[M+H-H2O]+	GICCYAKQXAHHKY-UHFFFAOYSA-N	C8H13NO4	CC(=O)NCCCC(=O)CC(=O)O	Medium-chain keto acids and derivatives	137.9185054
6-Acetamido-3-oxohexanoate|C03682	210.073758	-1	[M+Na]+	GICCYAKQXAHHKY-UHFFFAOYSA-N	C8H13NO4	CC(=O)NCCCC(=O)CC(=O)O	Medium-chain keto acids and derivatives	146.1007392
6-Acetamido-3-oxohexanoate|C03682	205.118358	-1	[M+NH4]+	GICCYAKQXAHHKY-UHFFFAOYSA-N	C8H13NO4	CC(=O)NCCCC(=O)CC(=O)O	Medium-chain keto acids and derivatives	145.1037335
6-Demethylsterigmatocystin|C03683	311.0550381	-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	170.5356925
6-Demethylsterigmatocystin|C03683	293.0444381	-1	[M+H-H2O]+	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	166.9013019
6-Demethylsterigmatocystin|C03683	333.0370381	-1	[M+Na]+	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	174.8784089
6-Demethylsterigmatocystin|C03683	328.0816381	-1	[M+NH4]+	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	173.9084234
6-Pyruvoyltetrahydropterin|C03684	238.0934893	-1	[M+H]+	WBJZXBUVECZHCE-UHFFFAOYSA-N	C9H11N5O3	CC(=O)C(=O)C1CNC2=C(N1)C(=O)N=C(N2)N	Pterins and derivatives	152.3221233
6-Pyruvoyltetrahydropterin|C03684	220.0828893	-1	[M+H-H2O]+	WBJZXBUVECZHCE-UHFFFAOYSA-N	C9H11N5O3	CC(=O)C(=O)C1CNC2=C(N1)C(=O)N=C(N2)N	Pterins and derivatives	148.5301283
6-Pyruvoyltetrahydropterin|C03684	260.0754893	-1	[M+Na]+	WBJZXBUVECZHCE-UHFFFAOYSA-N	C9H11N5O3	CC(=O)C(=O)C1CNC2=C(N1)C(=O)N=C(N2)N	Pterins and derivatives	156.859397
6-Pyruvoyltetrahydropterin|C03684	255.1200893	-1	[M+NH4]+	WBJZXBUVECZHCE-UHFFFAOYSA-N	C9H11N5O3	CC(=O)C(=O)C1CNC2=C(N1)C(=O)N=C(N2)N	Pterins and derivatives	155.8453503
7-Methyl-3-oxooctanoyl-CoA|C03685	922.221889	-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	272.1599114
7-Methyl-3-oxooctanoyl-CoA|C03685	904.211289	-1	[M+H-H2O]+	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	272.7401845
7-Methyl-3-oxooctanoyl-CoA|C03685	944.203889	-1	[M+Na]+	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	271.3970284
7-Methyl-3-oxooctanoyl-CoA|C03685	939.248489	-1	[M+NH4]+	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	271.5742033
O-Methylsterigmatocystin|C03686	339.0863383	-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	178.1260657
O-Methylsterigmatocystin|C03686	321.0757383	-1	[M+H-H2O]+	JKUJKKGMOZDDJV-ZRNGKTOUSA-N	C19H14O6	COC1=CC=CC2=C1C(=O)C3=C(C=C4C(=C3O2)[C@@H]5C=CO[C@@H]5O4)OC	Sterigmatocystins	174.7113141
O-Methylsterigmatocystin|C03686	361.0683383	-1	[M+Na]+	JKUJKKGMOZDDJV-ZRNGKTOUSA-N	C19H14O6	COC1=CC=CC2=C1C(=O)C3=C(C=C4C(=C3O2)[C@@H]5C=CO[C@@H]5O4)OC	Sterigmatocystins	182.2003398
O-Methylsterigmatocystin|C03686	356.1129383	-1	[M+NH4]+	JKUJKKGMOZDDJV-ZRNGKTOUSA-N	C19H14O6	COC1=CC=CC2=C1C(=O)C3=C(C=C4C(=C3O2)[C@@H]5C=CO[C@@H]5O4)OC	Sterigmatocystins	181.2908983
Bis(2-ethylhexyl)phthalate|C03690	391.28431	-1	[M+H]+	BJQHLKABXJIVAM-UHFFFAOYSA-N	C24H38O4	CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC	Benzoic acid esters	202.9417399
Bis(2-ethylhexyl)phthalate|C03690	373.27371	-1	[M+H-H2O]+	BJQHLKABXJIVAM-UHFFFAOYSA-N	C24H38O4	CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC	Benzoic acid esters	200.8492211
Bis(2-ethylhexyl)phthalate|C03690	413.26631	-1	[M+Na]+	BJQHLKABXJIVAM-UHFFFAOYSA-N	C24H38O4	CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC	Benzoic acid esters	205.4105425
Bis(2-ethylhexyl)phthalate|C03690	408.31091	-1	[M+NH4]+	BJQHLKABXJIVAM-UHFFFAOYSA-N	C24H38O4	CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC	Benzoic acid esters	204.8621943
CMP-N-glycoloylneuraminate|C03691	631.1494824	-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	228.3979471
CMP-N-glycoloylneuraminate|C03691	613.1388824	-1	[M+H-H2O]+	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	227.408774
CMP-N-glycoloylneuraminate|C03691	653.1314824	-1	[M+Na]+	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	229.51875
CMP-N-glycoloylneuraminate|C03691	648.1760824	-1	[M+NH4]+	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	229.2743754
L-5-Carboxymethylhydantoin|C03703	159.0400567	-1	[M+H]+	DQQLZADYSWBCOX-REOHCLBHSA-N	C5H6N2O4	C([C@H]1C(=O)NC(=O)N1)C(=O)O	Hydantoins	134.0162866
L-5-Carboxymethylhydantoin|C03703	141.0294567	-1	[M+H-H2O]+	DQQLZADYSWBCOX-REOHCLBHSA-N	C5H6N2O4	C([C@H]1C(=O)NC(=O)N1)C(=O)O	Hydantoins	129.6707063
L-5-Carboxymethylhydantoin|C03703	181.0220567	-1	[M+Na]+	DQQLZADYSWBCOX-REOHCLBHSA-N	C5H6N2O4	C([C@H]1C(=O)NC(=O)N1)C(=O)O	Hydantoins	139.234276
L-5-Carboxymethylhydantoin|C03703	176.0666567	-1	[M+NH4]+	DQQLZADYSWBCOX-REOHCLBHSA-N	C5H6N2O4	C([C@H]1C(=O)NC(=O)N1)C(=O)O	Hydantoins	138.0663069
N-Adenylyl-L-phenylalanine|C03709	495.1387985	-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	210.0679768
N-Adenylyl-L-phenylalanine|C03709	477.1281985	-1	[M+H-H2O]+	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	208.1907238
N-Adenylyl-L-phenylalanine|C03709	517.1207985	-1	[M+Na]+	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	212.2666001
N-Adenylyl-L-phenylalanine|C03709	512.1653985	-1	[M+NH4]+	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	211.7798619
N-Benzyloxycarbonylglycine|C03710	210.0761079	-1	[M+H]+	CJUMAFVKTCBCJK-UHFFFAOYSA-N	C10H11NO4	C1=CC=C(C=C1)COC(=O)NCC(=O)O	Benzyloxycarbonyls	144.5319147
N-Benzyloxycarbonylglycine|C03710	192.0655079	-1	[M+H-H2O]+	CJUMAFVKTCBCJK-UHFFFAOYSA-N	C10H11NO4	C1=CC=C(C=C1)COC(=O)NCC(=O)O	Benzyloxycarbonyls	140.6424231
N-Benzyloxycarbonylglycine|C03710	232.0581079	-1	[M+Na]+	CJUMAFVKTCBCJK-UHFFFAOYSA-N	C10H11NO4	C1=CC=C(C=C1)COC(=O)NCC(=O)O	Benzyloxycarbonyls	149.1903325
N-Benzyloxycarbonylglycine|C03710	227.1027079	-1	[M+NH4]+	CJUMAFVKTCBCJK-UHFFFAOYSA-N	C10H11NO4	C1=CC=C(C=C1)COC(=O)NCC(=O)O	Benzyloxycarbonyls	148.1487742
N-Methylphenylethanolamine|C03711	152.1070141	-1	[M+H]+	ZCTYHONEGJTYQV-UHFFFAOYSA-N	C9H13NO	CNCC(C1=CC=CC=C1)O	Aralkylamines	133.6971679
N-Methylphenylethanolamine|C03711	134.0964141	-1	[M+H-H2O]+	ZCTYHONEGJTYQV-UHFFFAOYSA-N	C9H13NO	CNCC(C1=CC=CC=C1)O	Aralkylamines	129.1940378
N-Methylphenylethanolamine|C03711	174.0890141	-1	[M+Na]+	ZCTYHONEGJTYQV-UHFFFAOYSA-N	C9H13NO	CNCC(C1=CC=CC=C1)O	Aralkylamines	139.1077522
N-Methylphenylethanolamine|C03711	169.1336141	-1	[M+NH4]+	ZCTYHONEGJTYQV-UHFFFAOYSA-N	C9H13NO	CNCC(C1=CC=CC=C1)O	Aralkylamines	137.8963406
N2,N5-Dibenzoyl-L-ornithine|C03712	341.1496073	-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	180.7880422
N2,N5-Dibenzoyl-L-ornithine|C03712	323.1390073	-1	[M+H-H2O]+	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	177.8423515
N2,N5-Dibenzoyl-L-ornithine|C03712	363.1316073	-1	[M+Na]+	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	184.2898798
N2,N5-Dibenzoyl-L-ornithine|C03712	358.1762073	-1	[M+NH4]+	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	183.5094684
Oxaloacetate 4-methyl ester|C03716	147.0288233	-1	[M+H]+	MAIRDOOJJIGWBJ-UHFFFAOYSA-N	C5H6O5	COC(=O)CC(=O)C(=O)O	Short-chain keto acids and derivatives	133.1499359
Oxaloacetate 4-methyl ester|C03716	129.0182233	-1	[M+H-H2O]+	MAIRDOOJJIGWBJ-UHFFFAOYSA-N	C5H6O5	COC(=O)CC(=O)C(=O)O	Short-chain keto acids and derivatives	129.1072173
Oxaloacetate 4-methyl ester|C03716	169.0108233	-1	[M+Na]+	MAIRDOOJJIGWBJ-UHFFFAOYSA-N	C5H6O5	COC(=O)CC(=O)C(=O)O	Short-chain keto acids and derivatives	138.0016379
Oxaloacetate 4-methyl ester|C03716	164.0554233	-1	[M+NH4]+	MAIRDOOJJIGWBJ-UHFFFAOYSA-N	C5H6O5	COC(=O)CC(=O)C(=O)O	Short-chain keto acids and derivatives	136.9159137
Oxidized Renilla luciferin|C03717	396.1706771	-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	198.4114451
Oxidized Renilla luciferin|C03717	378.1600771	-1	[M+H-H2O]+	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	195.8304356
Oxidized Renilla luciferin|C03717	418.1526771	-1	[M+Na]+	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	201.4685723
Oxidized Renilla luciferin|C03717	413.1972771	-1	[M+NH4]+	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	200.788364
Phenylacetothiohydroximate|C03719	168.047785	-1	[M+H]+	IHTJGIKQNHDTSX-UHFFFAOYSA-N	C8H9NOS	C1=CC=C(C=C1)CC(=S)NO	Benzene and substituted derivatives	134.8999405
Phenylacetothiohydroximate|C03719	150.037185	-1	[M+H-H2O]+	IHTJGIKQNHDTSX-UHFFFAOYSA-N	C8H9NOS	C1=CC=C(C=C1)CC(=S)NO	Benzene and substituted derivatives	130.5290533
Phenylacetothiohydroximate|C03719	190.029785	-1	[M+Na]+	IHTJGIKQNHDTSX-UHFFFAOYSA-N	C8H9NOS	C1=CC=C(C=C1)CC(=S)NO	Benzene and substituted derivatives	140.1479684
Phenylacetothiohydroximate|C03719	185.074385	-1	[M+NH4]+	IHTJGIKQNHDTSX-UHFFFAOYSA-N	C8H9NOS	C1=CC=C(C=C1)CC(=S)NO	Benzene and substituted derivatives	138.9733089
Quinolinate|C03722	168.0291577	-1	[M+H]+	GJAWHXHKYYXBSV-UHFFFAOYSA-N	C7H5NO4	C1=CC(=C(N=C1)C(=O)O)C(=O)O	Pyridinecarboxylic acids	134.6758197
Quinolinate|C03722	150.0185577	-1	[M+H-H2O]+	GJAWHXHKYYXBSV-UHFFFAOYSA-N	C7H5NO4	C1=CC(=C(N=C1)C(=O)O)C(=O)O	Pyridinecarboxylic acids	130.2074764
Quinolinate|C03722	190.0111577	-1	[M+Na]+	GJAWHXHKYYXBSV-UHFFFAOYSA-N	C7H5NO4	C1=CC(=C(N=C1)C(=O)O)C(=O)O	Pyridinecarboxylic acids	140.0430309
Quinolinate|C03722	185.0557577	-1	[M+NH4]+	GJAWHXHKYYXBSV-UHFFFAOYSA-N	C7H5NO4	C1=CC(=C(N=C1)C(=O)O)C(=O)O	Pyridinecarboxylic acids	138.841483
S-(5-Hydroxy-2-furoyl)-CoA|C03724	878.1229032	-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	257.0617107
S-(5-Hydroxy-2-furoyl)-CoA|C03724	860.1123032	-1	[M+H-H2O]+	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	257.438335
S-(5-Hydroxy-2-furoyl)-CoA|C03724	900.1049032	-1	[M+Na]+	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	256.5368782
S-(5-Hydroxy-2-furoyl)-CoA|C03724	895.1495032	-1	[M+NH4]+	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	256.661399
S-Acetylphosphopantetheine|C03725	401.1142236	-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	187.044317
S-Acetylphosphopantetheine|C03725	383.1036236	-1	[M+H-H2O]+	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	185.0564306
S-Acetylphosphopantetheine|C03725	423.0962236	-1	[M+Na]+	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	189.3822178
S-Acetylphosphopantetheine|C03725	418.1408236	-1	[M+NH4]+	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	188.8636834
S-Carboxymethyl-L-cysteine|C03727	180.0325288	-1	[M+H]+	GBFLZEXEOZUWRN-VKHMYHEASA-N	C5H9NO4S	C([C@@H](C(=O)O)N)SCC(=O)O	L-cysteine-S-conjugates	137.4740419
S-Carboxymethyl-L-cysteine|C03727	162.0219288	-1	[M+H-H2O]+	GBFLZEXEOZUWRN-VKHMYHEASA-N	C5H9NO4S	C([C@@H](C(=O)O)N)SCC(=O)O	L-cysteine-S-conjugates	133.8089572
S-Carboxymethyl-L-cysteine|C03727	202.0145288	-1	[M+Na]+	GBFLZEXEOZUWRN-VKHMYHEASA-N	C5H9NO4S	C([C@@H](C(=O)O)N)SCC(=O)O	L-cysteine-S-conjugates	141.8628628
S-Carboxymethyl-L-cysteine|C03727	197.0591288	-1	[M+NH4]+	GBFLZEXEOZUWRN-VKHMYHEASA-N	C5H9NO4S	C([C@@H](C(=O)O)N)SCC(=O)O	L-cysteine-S-conjugates	140.8816658
Streptomycin 3''-phosphate|C03731	662.2393005	-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	235.3780422
Streptomycin 3''-phosphate|C03731	644.2287005	-1	[M+H-H2O]+	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	234.7298913
Streptomycin 3''-phosphate|C03731	684.2213005	-1	[M+Na]+	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	236.0864351
Streptomycin 3''-phosphate|C03731	679.2659005	-1	[M+NH4]+	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	235.9346569
UDP-alpha-D-galactofuranose|C03733	567.0623208	-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	213.0180397
UDP-alpha-D-galactofuranose|C03733	549.0517208	-1	[M+H-H2O]+	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	211.586115
UDP-alpha-D-galactofuranose|C03733	589.0443208	-1	[M+Na]+	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	214.6742746
UDP-alpha-D-galactofuranose|C03733	584.0889208	-1	[M+NH4]+	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	214.3096844
alpha-D-Glutamyl phosphate|C03734	228.0267884	-1	[M+H]+	YHMNHCAJNORJNE-GSVOUGTGSA-N	C5H10NO7P	C(CC(=O)O)[C@H](C(=O)OP(=O)(O)O)N	Glutamic acid and derivatives	148.1061475
alpha-D-Glutamyl phosphate|C03734	210.0161884	-1	[M+H-H2O]+	YHMNHCAJNORJNE-GSVOUGTGSA-N	C5H10NO7P	C(CC(=O)O)[C@H](C(=O)OP(=O)(O)O)N	Glutamic acid and derivatives	144.596195
alpha-D-Glutamyl phosphate|C03734	250.0087884	-1	[M+Na]+	YHMNHCAJNORJNE-GSVOUGTGSA-N	C5H10NO7P	C(CC(=O)O)[C@H](C(=O)OP(=O)(O)O)N	Glutamic acid and derivatives	152.3026754
alpha-D-Glutamyl phosphate|C03734	245.0533884	-1	[M+NH4]+	YHMNHCAJNORJNE-GSVOUGTGSA-N	C5H10NO7P	C(CC(=O)O)[C@H](C(=O)OP(=O)(O)O)N	Glutamic acid and derivatives	151.3651037
alpha-D-Xylose 1-phosphate|C03737	231.026454	-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	150.3621846
alpha-D-Xylose 1-phosphate|C03737	213.015854	-1	[M+H-H2O]+	ILXHFXFPPZGENN-KKQCNMDGSA-N	C5H11O8P	C1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O	Monoalkyl phosphates	146.4835077
alpha-D-Xylose 1-phosphate|C03737	253.008454	-1	[M+Na]+	ILXHFXFPPZGENN-KKQCNMDGSA-N	C5H11O8P	C1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O	Monoalkyl phosphates	155.0054765
alpha-D-Xylose 1-phosphate|C03737	248.053054	-1	[M+NH4]+	ILXHFXFPPZGENN-KKQCNMDGSA-N	C5H11O8P	C1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O	Monoalkyl phosphates	153.9675112
gamma-L-Glutamyl-D-alanine|C03738	219.0975717	-1	[M+H]+	WQXXXVRAFAKQJM-UHNVWZDZSA-N	C8H14N2O5	C[C@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N	Dipeptides	148.3869905
gamma-L-Glutamyl-D-alanine|C03738	201.0869717	-1	[M+H-H2O]+	WQXXXVRAFAKQJM-UHNVWZDZSA-N	C8H14N2O5	C[C@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N	Dipeptides	144.9498792
gamma-L-Glutamyl-D-alanine|C03738	241.0795717	-1	[M+Na]+	WQXXXVRAFAKQJM-UHNVWZDZSA-N	C8H14N2O5	C[C@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N	Dipeptides	152.4951476
gamma-L-Glutamyl-D-alanine|C03738	236.1241717	-1	[M+NH4]+	WQXXXVRAFAKQJM-UHNVWZDZSA-N	C8H14N2O5	C[C@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N	Dipeptides	151.5774453
trans-1,2-Cyclohexanediol|C03739	117.0910297	-1	[M+H]+	PFURGBBHAOXLIO-PHDIDXHHSA-N	C6H12O2	C1CC[C@H]([C@@H](C1)O)O	Cyclohexanols	127.2433788
trans-1,2-Cyclohexanediol|C03739	99.0804297	-1	[M+H-H2O]+	PFURGBBHAOXLIO-PHDIDXHHSA-N	C6H12O2	C1CC[C@H]([C@@H](C1)O)O	Cyclohexanols	122.4779067
trans-1,2-Cyclohexanediol|C03739	139.0730297	-1	[M+Na]+	PFURGBBHAOXLIO-PHDIDXHHSA-N	C6H12O2	C1CC[C@H]([C@@H](C1)O)O	Cyclohexanols	132.9772538
trans-1,2-Cyclohexanediol|C03739	134.1176297	-1	[M+NH4]+	PFURGBBHAOXLIO-PHDIDXHHSA-N	C6H12O2	C1CC[C@H]([C@@H](C1)O)O	Cyclohexanols	131.6926731
(S)-4-Amino-5-oxopentanoate|C03741	132.0655432	-1	[M+H]+	MPUUQNGXJSEWTF-BYPYZUCNSA-N	C5H9NO3	C(CC(=O)O)[C@@H](C=O)N	Gamma amino acids and derivatives	130.7915
(S)-4-Amino-5-oxopentanoate|C03741	114.0549432	-1	[M+H-H2O]+	MPUUQNGXJSEWTF-BYPYZUCNSA-N	C5H9NO3	C(CC(=O)O)[C@@H](C=O)N	Gamma amino acids and derivatives	126.6799612
(S)-4-Amino-5-oxopentanoate|C03741	154.0475432	-1	[M+Na]+	MPUUQNGXJSEWTF-BYPYZUCNSA-N	C5H9NO3	C(CC(=O)O)[C@@H](C=O)N	Gamma amino acids and derivatives	135.7283235
(S)-4-Amino-5-oxopentanoate|C03741	149.0921432	-1	[M+NH4]+	MPUUQNGXJSEWTF-BYPYZUCNSA-N	C5H9NO3	C(CC(=O)O)[C@@H](C=O)N	Gamma amino acids and derivatives	134.6233047
1,2,3,5-Tetrahydroxybenzene|C03743	143.0339087	-1	[M+H]+	RDJUHLUBPADHNP-UHFFFAOYSA-N	C6H6O4	C1=C(C=C(C(=C1O)O)O)O	1-hydroxy-4-unsubstituted benzenoids	130.9738579
1,2,3,5-Tetrahydroxybenzene|C03743	125.0233087	-1	[M+H-H2O]+	RDJUHLUBPADHNP-UHFFFAOYSA-N	C6H6O4	C1=C(C=C(C(=C1O)O)O)O	1-hydroxy-4-unsubstituted benzenoids	126.3408954
1,2,3,5-Tetrahydroxybenzene|C03743	165.0159087	-1	[M+Na]+	RDJUHLUBPADHNP-UHFFFAOYSA-N	C6H6O4	C1=C(C=C(C(=C1O)O)O)O	1-hydroxy-4-unsubstituted benzenoids	136.5436672
1,2,3,5-Tetrahydroxybenzene|C03743	160.0605087	-1	[M+NH4]+	RDJUHLUBPADHNP-UHFFFAOYSA-N	C6H6O4	C1=C(C=C(C(=C1O)O)O)O	1-hydroxy-4-unsubstituted benzenoids	135.2962917
11alpha-Hydroxyprogesterone|C03747	331.2267951	-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	183.5709893
11alpha-Hydroxyprogesterone|C03747	313.2161951	-1	[M+H-H2O]+	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	180.7131017
11alpha-Hydroxyprogesterone|C03747	353.2087951	-1	[M+Na]+	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	186.9702473
11alpha-Hydroxyprogesterone|C03747	348.2533951	-1	[M+NH4]+	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	186.2125188
16alpha-Hydroxyprogesterone|C03748	331.2267951	-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	183.5853997
16alpha-Hydroxyprogesterone|C03748	313.2161951	-1	[M+H-H2O]+	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	180.7268047
16alpha-Hydroxyprogesterone|C03748	353.2087951	-1	[M+Na]+	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	186.9855434
16alpha-Hydroxyprogesterone|C03748	348.2533951	-1	[M+NH4]+	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	186.2276131
2,6-Dioxo-6-phenylhexanoate|C03750	221.080859	-1	[M+H]+	WHAWELFEJQCZFJ-UHFFFAOYSA-N	C12H12O4	C1=CC=C(C=C1)C(=O)CCCC(=O)C(=O)O	Alkyl-phenylketones	148.7632662
2,6-Dioxo-6-phenylhexanoate|C03750	203.070259	-1	[M+H-H2O]+	WHAWELFEJQCZFJ-UHFFFAOYSA-N	C12H12O4	C1=CC=C(C=C1)C(=O)CCCC(=O)C(=O)O	Alkyl-phenylketones	144.8565602
2,6-Dioxo-6-phenylhexanoate|C03750	243.062859	-1	[M+Na]+	WHAWELFEJQCZFJ-UHFFFAOYSA-N	C12H12O4	C1=CC=C(C=C1)C(=O)CCCC(=O)C(=O)O	Alkyl-phenylketones	153.4424104
2,6-Dioxo-6-phenylhexanoate|C03750	238.107459	-1	[M+NH4]+	WHAWELFEJQCZFJ-UHFFFAOYSA-N	C12H12O4	C1=CC=C(C=C1)C(=O)CCCC(=O)C(=O)O	Alkyl-phenylketones	152.3962062
2-Amino-2-deoxy-D-gluconate|C03752	196.0815872	-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	143.5695096
2-Amino-2-deoxy-D-gluconate|C03752	178.0709872	-1	[M+H-H2O]+	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	139.8668784
2-Amino-2-deoxy-D-gluconate|C03752	218.0635872	-1	[M+Na]+	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	148.0026638
2-Amino-2-deoxy-D-gluconate|C03752	213.1081872	-1	[M+NH4]+	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	147.0116154
2-Chloro-1,4-naphthoquinone|C03753	193.0051071	-1	[M+H]+	CCTJHVLTAJTPBV-UHFFFAOYSA-N	C10H5ClO2	C1=CC=C2C(=C1)C(=O)C=C(C2=O)Cl	Naphthoquinones	138.469309
2-Chloro-1,4-naphthoquinone|C03753	174.9945071	-1	[M+H-H2O]+	CCTJHVLTAJTPBV-UHFFFAOYSA-N	C10H5ClO2	C1=CC=C2C(=C1)C(=O)C=C(C2=O)Cl	Naphthoquinones	134.0746283
2-Chloro-1,4-naphthoquinone|C03753	214.9871071	-1	[M+Na]+	CCTJHVLTAJTPBV-UHFFFAOYSA-N	C10H5ClO2	C1=CC=C2C(=C1)C(=O)C=C(C2=O)Cl	Naphthoquinones	143.7447464
2-Chloro-1,4-naphthoquinone|C03753	210.0317071	-1	[M+NH4]+	CCTJHVLTAJTPBV-UHFFFAOYSA-N	C10H5ClO2	C1=CC=C2C(=C1)C(=O)C=C(C2=O)Cl	Naphthoquinones	142.564063
2-Methylpropanoyl phosphate|C03754	169.0260601	-1	[M+H]+	NFNSOHPYYIZPLS-UHFFFAOYSA-N	C4H9O5P	CC(C)C(=O)OP(=O)(O)O	Acyl monophosphates	137.4852115
2-Methylpropanoyl phosphate|C03754	151.0154601	-1	[M+H-H2O]+	NFNSOHPYYIZPLS-UHFFFAOYSA-N	C4H9O5P	CC(C)C(=O)OP(=O)(O)O	Acyl monophosphates	133.6307792
2-Methylpropanoyl phosphate|C03754	191.0080601	-1	[M+Na]+	NFNSOHPYYIZPLS-UHFFFAOYSA-N	C4H9O5P	CC(C)C(=O)OP(=O)(O)O	Acyl monophosphates	142.105701
2-Methylpropanoyl phosphate|C03754	186.0526601	-1	[M+NH4]+	NFNSOHPYYIZPLS-UHFFFAOYSA-N	C4H9O5P	CC(C)C(=O)OP(=O)(O)O	Acyl monophosphates	141.072229
3'-Deoxydihydrostreptomycin|C03755	568.2937055	-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	225.9332472
3'-Deoxydihydrostreptomycin|C03755	550.2831055	-1	[M+H-H2O]+	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	224.7888289
3'-Deoxydihydrostreptomycin|C03755	590.2757055	-1	[M+Na]+	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	227.2431042
3'-Deoxydihydrostreptomycin|C03755	585.3203055	-1	[M+NH4]+	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	226.9561588
3,4-Dihydroxymandelonitrile|C03757	166.0498931	-1	[M+H]+	CRISWXPNFWRXSH-UHFFFAOYSA-N	C8H7NO3	C1=CC(=C(C=C1C(C#N)O)O)O	Catechols	135.8646694
3,4-Dihydroxymandelonitrile|C03757	148.0392931	-1	[M+H-H2O]+	CRISWXPNFWRXSH-UHFFFAOYSA-N	C8H7NO3	C1=CC(=C(C=C1C(C#N)O)O)O	Catechols	131.4811327
3,4-Dihydroxymandelonitrile|C03757	188.0318931	-1	[M+Na]+	CRISWXPNFWRXSH-UHFFFAOYSA-N	C8H7NO3	C1=CC(=C(C=C1C(C#N)O)O)O	Catechols	141.1282608
3,4-Dihydroxymandelonitrile|C03757	183.0764931	-1	[M+NH4]+	CRISWXPNFWRXSH-UHFFFAOYSA-N	C8H7NO3	C1=CC(=C(C=C1C(C#N)O)O)O	Catechols	139.9500812
Dopamine|C03758	154.0862787	-1	[M+H]+	VYFYYTLLBUKUHU-UHFFFAOYSA-N	C8H11NO2	C1=CC(=C(C=C1CCN)O)O	Catecholamines and derivatives	133.8662747
Dopamine|C03758	136.0756787	-1	[M+H-H2O]+	VYFYYTLLBUKUHU-UHFFFAOYSA-N	C8H11NO2	C1=CC(=C(C=C1CCN)O)O	Catecholamines and derivatives	129.4015596
Dopamine|C03758	176.0682787	-1	[M+Na]+	VYFYYTLLBUKUHU-UHFFFAOYSA-N	C8H11NO2	C1=CC(=C(C=C1CCN)O)O	Catecholamines and derivatives	139.2297594
Dopamine|C03758	171.1128787	-1	[M+NH4]+	VYFYYTLLBUKUHU-UHFFFAOYSA-N	C8H11NO2	C1=CC(=C(C=C1CCN)O)O	Catecholamines and derivatives	138.0289852
3-Hydroxy-3-methylglutarate|C03761	163.0601235	-1	[M+H]+	NPOAOTPXWNWTSH-UHFFFAOYSA-N	C6H10O5	CC(CC(=O)O)(CC(=O)O)O	Hydroxy fatty acids	136.4555811
3-Hydroxy-3-methylglutarate|C03761	145.0495235	-1	[M+H-H2O]+	NPOAOTPXWNWTSH-UHFFFAOYSA-N	C6H10O5	CC(CC(=O)O)(CC(=O)O)O	Hydroxy fatty acids	132.5335612
3-Hydroxy-3-methylglutarate|C03761	185.0421235	-1	[M+Na]+	NPOAOTPXWNWTSH-UHFFFAOYSA-N	C6H10O5	CC(CC(=O)O)(CC(=O)O)O	Hydroxy fatty acids	141.1588491
3-Hydroxy-3-methylglutarate|C03761	180.0867235	-1	[M+NH4]+	NPOAOTPXWNWTSH-UHFFFAOYSA-N	C6H10O5	CC(CC(=O)O)(CC(=O)O)O	Hydroxy fatty acids	140.1066902
3-Imidazole-2-oxopropanoate|C03762	155.0451421	-1	[M+H]+	TZKAUGKXAWURCX-UHFFFAOYSA-N	C6H6N2O3	C1=CN(C=N1)CC(=O)C(=O)O	NA	132.6543878
3-Imidazole-2-oxopropanoate|C03762	137.0345421	-1	[M+H-H2O]+	TZKAUGKXAWURCX-UHFFFAOYSA-N	C6H6N2O3	C1=CN(C=N1)CC(=O)C(=O)O	NA	128.3191457
3-Imidazole-2-oxopropanoate|C03762	177.0271421	-1	[M+Na]+	TZKAUGKXAWURCX-UHFFFAOYSA-N	C6H6N2O3	C1=CN(C=N1)CC(=O)C(=O)O	NA	137.8601735
3-Imidazole-2-oxopropanoate|C03762	172.0717421	-1	[M+NH4]+	TZKAUGKXAWURCX-UHFFFAOYSA-N	C6H6N2O3	C1=CN(C=N1)CC(=O)C(=O)O	NA	136.6949159
para-(Dimethylamino)azobenzene|C03764	226.1338976	-1	[M+H]+	JCYPECIVGRXBMO-UHFFFAOYSA-N	C14H15N3	CN(C)C1=CC=C(C=C1)N=NC2=CC=CC=C2	Azobenzenes	151.6174579
para-(Dimethylamino)azobenzene|C03764	208.1232976	-1	[M+H-H2O]+	JCYPECIVGRXBMO-UHFFFAOYSA-N	C14H15N3	CN(C)C1=CC=C(C=C1)N=NC2=CC=CC=C2	Azobenzenes	147.6082494
para-(Dimethylamino)azobenzene|C03764	248.1158976	-1	[M+Na]+	JCYPECIVGRXBMO-UHFFFAOYSA-N	C14H15N3	CN(C)C1=CC=C(C=C1)N=NC2=CC=CC=C2	Azobenzenes	156.4211984
para-(Dimethylamino)azobenzene|C03764	243.1604976	-1	[M+NH4]+	JCYPECIVGRXBMO-UHFFFAOYSA-N	C14H15N3	CN(C)C1=CC=C(C=C1)N=NC2=CC=CC=C2	Azobenzenes	155.3469568
4-Hydroxyphenylacetaldehyde|C03765	137.0597296	-1	[M+H]+	IPRPPFIAVHPVJH-UHFFFAOYSA-N	C8H8O2	C1=CC(=CC=C1CC=O)O	Phenylacetaldehydes	128.7876426
4-Hydroxyphenylacetaldehyde|C03765	119.0491296	-1	[M+H-H2O]+	IPRPPFIAVHPVJH-UHFFFAOYSA-N	C8H8O2	C1=CC(=CC=C1CC=O)O	Phenylacetaldehydes	124.1316545
4-Hydroxyphenylacetaldehyde|C03765	159.0417296	-1	[M+Na]+	IPRPPFIAVHPVJH-UHFFFAOYSA-N	C8H8O2	C1=CC(=CC=C1CC=O)O	Phenylacetaldehydes	134.3859879
4-Hydroxyphenylacetaldehyde|C03765	154.0863296	-1	[M+NH4]+	IPRPPFIAVHPVJH-UHFFFAOYSA-N	C8H8O2	C1=CC(=CC=C1CC=O)O	Phenylacetaldehydes	133.1321387
4-Hydroxyphenylacetonitrile|C03766	134.0600639	-1	[M+H]+	AYKYOOPFBCOXSL-UHFFFAOYSA-N	C8H7NO	C1=CC(=CC=C1CC#N)O	Benzyl cyanides	127.3797561
4-Hydroxyphenylacetonitrile|C03766	116.0494639	-1	[M+H-H2O]+	AYKYOOPFBCOXSL-UHFFFAOYSA-N	C8H7NO	C1=CC(=CC=C1CC#N)O	Benzyl cyanides	122.7069199
4-Hydroxyphenylacetonitrile|C03766	156.0420639	-1	[M+Na]+	AYKYOOPFBCOXSL-UHFFFAOYSA-N	C8H7NO	C1=CC(=CC=C1CC#N)O	Benzyl cyanides	132.9989634
4-Hydroxyphenylacetonitrile|C03766	151.0866639	-1	[M+NH4]+	AYKYOOPFBCOXSL-UHFFFAOYSA-N	C8H7NO	C1=CC(=CC=C1CC#N)O	Benzyl cyanides	131.7403831
4-Oxocyclohexanecarboxylate|C03767	143.0702943	-1	[M+H]+	OWLXUYGCLDGHJJ-UHFFFAOYSA-N	C7H10O3	C1CC(=O)CCC1C(=O)O	Cyclic ketones	131.6175048
4-Oxocyclohexanecarboxylate|C03767	125.0596943	-1	[M+H-H2O]+	OWLXUYGCLDGHJJ-UHFFFAOYSA-N	C7H10O3	C1CC(=O)CCC1C(=O)O	Cyclic ketones	127.1333963
4-Oxocyclohexanecarboxylate|C03767	165.0522943	-1	[M+Na]+	OWLXUYGCLDGHJJ-UHFFFAOYSA-N	C7H10O3	C1CC(=O)CCC1C(=O)O	Cyclic ketones	137.0055204
4-Oxocyclohexanecarboxylate|C03767	160.0968943	-1	[M+NH4]+	OWLXUYGCLDGHJJ-UHFFFAOYSA-N	C7H10O3	C1CC(=O)CCC1C(=O)O	Cyclic ketones	135.7991348
5-Guanidino-2-oxopentanoate|C03771	174.0873413	-1	[M+H]+	ARBHXJXXVVHMET-UHFFFAOYSA-N	C6H11N3O3	C(CC(=O)C(=O)O)CN=C(N)N	Short-chain keto acids and derivatives	137.9027776
5-Guanidino-2-oxopentanoate|C03771	156.0767413	-1	[M+H-H2O]+	ARBHXJXXVVHMET-UHFFFAOYSA-N	C6H11N3O3	C(CC(=O)C(=O)O)CN=C(N)N	Short-chain keto acids and derivatives	134.0892443
5-Guanidino-2-oxopentanoate|C03771	196.0693413	-1	[M+Na]+	ARBHXJXXVVHMET-UHFFFAOYSA-N	C6H11N3O3	C(CC(=O)C(=O)O)CN=C(N)N	Short-chain keto acids and derivatives	142.4730125
5-Guanidino-2-oxopentanoate|C03771	191.1139413	-1	[M+NH4]+	ARBHXJXXVVHMET-UHFFFAOYSA-N	C6H11N3O3	C(CC(=O)C(=O)O)CN=C(N)N	Short-chain keto acids and derivatives	141.4509003
N-Acetyl-D-mannosaminolactone|C03776	220.0815872	-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	148.6595614
N-Acetyl-D-mannosaminolactone|C03776	202.0709872	-1	[M+H-H2O]+	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	144.8114239
N-Acetyl-D-mannosaminolactone|C03776	242.0635872	-1	[M+Na]+	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	153.2665104
N-Acetyl-D-mannosaminolactone|C03776	237.1081872	-1	[M+NH4]+	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	152.2366487
Bis(4-nitrophenyl)phosphate|C03779	341.016952	-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	171.465435
Bis(4-nitrophenyl)phosphate|C03779	323.006352	-1	[M+H-H2O]+	MHSVUSZEHNVFKW-UHFFFAOYSA-N	C12H9N2O8P	C1=CC(=CC=C1[N+](=O)[O-])OP(=O)(O)OC2=CC=C(C=C2)[N+](=O)[O-]	Aryl phosphodiesters	168.3351469
Bis(4-nitrophenyl)phosphate|C03779	362.998952	-1	[M+Na]+	MHSVUSZEHNVFKW-UHFFFAOYSA-N	C12H9N2O8P	C1=CC(=CC=C1[N+](=O)[O-])OP(=O)(O)OC2=CC=C(C=C2)[N+](=O)[O-]	Aryl phosphodiesters	175.1914303
Bis(4-nitrophenyl)phosphate|C03779	358.043552	-1	[M+NH4]+	MHSVUSZEHNVFKW-UHFFFAOYSA-N	C12H9N2O8P	C1=CC(=CC=C1[N+](=O)[O-])OP(=O)(O)OC2=CC=C(C=C2)[N+](=O)[O-]	Aryl phosphodiesters	174.3606007
D-(1-Aminoethyl)phosphonate|C03782	126.0314798	-1	[M+H]+	UIQSKEDQPSEGAU-UWTATZPHSA-N	C2H8NO3P	C[C@H](N)P(=O)(O)O	Organic phosphonic acids	131.6662603
D-(1-Aminoethyl)phosphonate|C03782	108.0208798	-1	[M+H-H2O]+	UIQSKEDQPSEGAU-UWTATZPHSA-N	C2H8NO3P	C[C@H](N)P(=O)(O)O	Organic phosphonic acids	127.5396537
D-(1-Aminoethyl)phosphonate|C03782	148.0134798	-1	[M+Na]+	UIQSKEDQPSEGAU-UWTATZPHSA-N	C2H8NO3P	C[C@H](N)P(=O)(O)O	Organic phosphonic acids	136.6224162
D-(1-Aminoethyl)phosphonate|C03782	143.0580798	-1	[M+NH4]+	UIQSKEDQPSEGAU-UWTATZPHSA-N	C2H8NO3P	C[C@H](N)P(=O)(O)O	Organic phosphonic acids	135.5129498
D-Galactosamine 1-phosphate|C03783	260.0530032	-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	156.7608407
D-Galactosamine 1-phosphate|C03783	242.0424032	-1	[M+H-H2O]+	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	153.1253502
D-Galactosamine 1-phosphate|C03783	282.0350032	-1	[M+Na]+	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	161.1061585
D-Galactosamine 1-phosphate|C03783	277.0796032	-1	[M+NH4]+	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	160.1354701
N,6-O-Disulfo-D-glucosamine|C03789	340.0003023	-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	169.8062299
N,6-O-Disulfo-D-glucosamine|C03789	321.9897023	-1	[M+H-H2O]+	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	166.7607823
N,6-O-Disulfo-D-glucosamine|C03789	361.9823023	-1	[M+Na]+	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	173.429172
N,6-O-Disulfo-D-glucosamine|C03789	357.0269023	-1	[M+NH4]+	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	172.6215246
N-(Carboxymethyl)-D-alanine|C03790	148.0604578	-1	[M+H]+	XYUPSBLFPTWJLC-GSVOUGTGSA-N	C5H9NO4	C[C@H](C(=O)O)NCC(=O)O	Alanine and derivatives	133.953417
N-(Carboxymethyl)-D-alanine|C03790	130.0498578	-1	[M+H-H2O]+	XYUPSBLFPTWJLC-GSVOUGTGSA-N	C5H9NO4	C[C@H](C(=O)O)NCC(=O)O	Alanine and derivatives	129.9960653
N-(Carboxymethyl)-D-alanine|C03790	170.0424578	-1	[M+Na]+	XYUPSBLFPTWJLC-GSVOUGTGSA-N	C5H9NO4	C[C@H](C(=O)O)NCC(=O)O	Alanine and derivatives	138.7008295
N-(Carboxymethyl)-D-alanine|C03790	165.0870578	-1	[M+NH4]+	XYUPSBLFPTWJLC-GSVOUGTGSA-N	C5H9NO4	C[C@H](C(=O)O)NCC(=O)O	Alanine and derivatives	137.6386231
N6,N6,N6-Trimethyl-L-lysine|C03793	189.159778	-1	[M+H]+	MXNRLFUSFKVQSK-QMMMGPOBSA-N	C9H20N2O2	C[N+](C)(C)CCCC[C@@H](C(=O)[O-])N	L-alpha-amino acids	142.8213233
N6,N6,N6-Trimethyl-L-lysine|C03793	171.149178	-1	[M+H-H2O]+	MXNRLFUSFKVQSK-QMMMGPOBSA-N	C9H20N2O2	C[N+](C)(C)CCCC[C@@H](C(=O)[O-])N	L-alpha-amino acids	139.258614
N6,N6,N6-Trimethyl-L-lysine|C03793	211.141778	-1	[M+Na]+	MXNRLFUSFKVQSK-QMMMGPOBSA-N	C9H20N2O2	C[N+](C)(C)CCCC[C@@H](C(=O)[O-])N	L-alpha-amino acids	147.0855758
N6,N6,N6-Trimethyl-L-lysine|C03793	206.186378	-1	[M+NH4]+	MXNRLFUSFKVQSK-QMMMGPOBSA-N	C9H20N2O2	C[N+](C)(C)CCCC[C@@H](C(=O)[O-])N	L-alpha-amino acids	146.1324203
N6-(1,2-Dicarboxyethyl)-AMP|C03794	464.0813432	-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	196.2657132
N6-(1,2-Dicarboxyethyl)-AMP|C03794	446.0707432	-1	[M+H-H2O]+	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	194.3091751
N6-(1,2-Dicarboxyethyl)-AMP|C03794	486.0633432	-1	[M+Na]+	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	198.5607386
N6-(1,2-Dicarboxyethyl)-AMP|C03794	481.1079432	-1	[M+NH4]+	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	198.0523072
N6-Methyl-2'-deoxyadenosine|C03795	266.1247895	-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	162.0728647
N6-Methyl-2'-deoxyadenosine|C03795	248.1141895	-1	[M+H-H2O]+	DYSDOYRQWBDGQQ-XLPZGREQSA-N	C11H15N5O3	CNC1=NC=NC2=C1N=CN2[C@H]3C[C@@H]([C@H](O3)CO)O	Purine 2'-deoxyribonucleosides	158.4802197
N6-Methyl-2'-deoxyadenosine|C03795	288.1067895	-1	[M+Na]+	DYSDOYRQWBDGQQ-XLPZGREQSA-N	C11H15N5O3	CNC1=NC=NC2=C1N=CN2[C@H]3C[C@@H]([C@H](O3)CO)O	Purine 2'-deoxyribonucleosides	166.3655781
N6-Methyl-2'-deoxyadenosine|C03795	283.1513895	-1	[M+NH4]+	DYSDOYRQWBDGQQ-XLPZGREQSA-N	C11H15N5O3	CNC1=NC=NC2=C1N=CN2[C@H]3C[C@@H]([C@H](O3)CO)O	Purine 2'-deoxyribonucleosides	165.4067767
Oleandomycin 2'-O-phosphate|C03796	768.3930074	-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	262.38463
Oleandomycin 2'-O-phosphate|C03796	750.3824074	-1	[M+H-H2O]+	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	262.0264493
Oleandomycin 2'-O-phosphate|C03796	790.3750074	-1	[M+Na]+	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	262.754342
Oleandomycin 2'-O-phosphate|C03796	785.4196074	-1	[M+NH4]+	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	262.677444
Oxidized Photinus luciferin|C03797	250.9943695	-1	[M+H]+	CRRXQSRRFHPIFR-KTKRTIGZSA-N	C10H6N2O2S2	C1C(=O)N/C(=C/2\N=C3C=CC(=O)C=C3S2)/S1	Thiazolidines	151.1005229
Oxidized Photinus luciferin|C03797	232.9837695	-1	[M+H-H2O]+	CRRXQSRRFHPIFR-KTKRTIGZSA-N	C10H6N2O2S2	C1C(=O)N/C(=C/2\N=C3C=CC(=O)C=C3S2)/S1	Thiazolidines	147.340862
Oxidized Photinus luciferin|C03797	272.9763695	-1	[M+Na]+	CRRXQSRRFHPIFR-KTKRTIGZSA-N	C10H6N2O2S2	C1C(=O)N/C(=C/2\N=C3C=CC(=O)C=C3S2)/S1	Thiazolidines	155.5983329
Oxidized Photinus luciferin|C03797	268.0209695	-1	[M+NH4]+	CRRXQSRRFHPIFR-KTKRTIGZSA-N	C10H6N2O2S2	C1C(=O)N/C(=C/2\N=C3C=CC(=O)C=C3S2)/S1	Thiazolidines	154.5931809
S-Methyl-1-thio-D-glycerate|C03804	137.0267152	-1	[M+H]+	OKHCZJYTWZIFMC-GSVOUGTGSA-N	C4H8O3S	CSC(=O)[C@@H](CO)O	Monosaccharides	131.5369456
S-Methyl-1-thio-D-glycerate|C03804	119.0161152	-1	[M+H-H2O]+	OKHCZJYTWZIFMC-GSVOUGTGSA-N	C4H8O3S	CSC(=O)[C@@H](CO)O	Monosaccharides	127.5270046
S-Methyl-1-thio-D-glycerate|C03804	159.0087152	-1	[M+Na]+	OKHCZJYTWZIFMC-GSVOUGTGSA-N	C4H8O3S	CSC(=O)[C@@H](CO)O	Monosaccharides	136.3495729
S-Methyl-1-thio-D-glycerate|C03804	154.0533152	-1	[M+NH4]+	OKHCZJYTWZIFMC-GSVOUGTGSA-N	C4H8O3S	CSC(=O)[C@@H](CO)O	Monosaccharides	135.2725682
Stearoylglycerone phosphate|C03805	437.2662906	-1	[M+H]+	GTPATKZCXDKGQS-UHFFFAOYSA-N	C21H41O7P	CCCCCCCCCCCCCCCCCC(=O)OCC(=O)COP(=O)(O)O	O-acylglycerone-phosphates	213.3108475
Stearoylglycerone phosphate|C03805	419.2556906	-1	[M+H-H2O]+	GTPATKZCXDKGQS-UHFFFAOYSA-N	C21H41O7P	CCCCCCCCCCCCCCCCCC(=O)OCC(=O)COP(=O)(O)O	O-acylglycerone-phosphates	211.3533472
Stearoylglycerone phosphate|C03805	459.2482906	-1	[M+Na]+	GTPATKZCXDKGQS-UHFFFAOYSA-N	C21H41O7P	CCCCCCCCCCCCCCCCCC(=O)OCC(=O)COP(=O)(O)O	O-acylglycerone-phosphates	215.6178858
Stearoylglycerone phosphate|C03805	454.2928906	-1	[M+NH4]+	GTPATKZCXDKGQS-UHFFFAOYSA-N	C21H41O7P	CCCCCCCCCCCCCCCCCC(=O)OCC(=O)COP(=O)(O)O	O-acylglycerone-phosphates	215.1057085
alpha-D-Glucose 3-phosphate|C03811	261.0370187	-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	156.821279
alpha-D-Glucose 3-phosphate|C03811	243.0264187	-1	[M+H-H2O]+	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	153.1773904
alpha-D-Glucose 3-phosphate|C03811	283.0190187	-1	[M+Na]+	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	161.1767698
alpha-D-Glucose 3-phosphate|C03811	278.0636187	-1	[M+NH4]+	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	160.2037955
(S)-3-(Imidazol-5-yl)lactate|C03817	157.0607922	-1	[M+H]+	ACZFBYCNAVEFLC-YFKPBYRVSA-N	C6H8N2O3	C1=C(NC=N1)C[C@@H](C(=O)O)O	Imidazolyl carboxylic acids and derivatives	134.4907975
(S)-3-(Imidazol-5-yl)lactate|C03817	139.0501922	-1	[M+H-H2O]+	ACZFBYCNAVEFLC-YFKPBYRVSA-N	C6H8N2O3	C1=C(NC=N1)C[C@@H](C(=O)O)O	Imidazolyl carboxylic acids and derivatives	130.1144402
(S)-3-(Imidazol-5-yl)lactate|C03817	179.0427922	-1	[M+Na]+	ACZFBYCNAVEFLC-YFKPBYRVSA-N	C6H8N2O3	C1=C(NC=N1)C[C@@H](C(=O)O)O	Imidazolyl carboxylic acids and derivatives	139.7463861
(S)-3-(Imidazol-5-yl)lactate|C03817	174.0873922	-1	[M+NH4]+	ACZFBYCNAVEFLC-YFKPBYRVSA-N	C6H8N2O3	C1=C(NC=N1)C[C@@H](C(=O)O)O	Imidazolyl carboxylic acids and derivatives	138.5699383
2,6-Dichlorophenolindophenol sodium salt|C03822	289.9746281	-1	[M+H]+	CVSUAFOWIXUYQA-UHFFFAOYSA-M	C12H6Cl2NNaO2	C1=CC(=CC=C1N=C2C=C(C(=O)C(=C2)Cl)Cl)[O-].[Na+]	NA	173.1319879
2,6-Dichlorophenolindophenol sodium salt|C03822	271.9640281	-1	[M+H-H2O]+	CVSUAFOWIXUYQA-UHFFFAOYSA-M	C12H6Cl2NNaO2	C1=CC(=CC=C1N=C2C=C(C(=O)C(=C2)Cl)Cl)[O-].[Na+]	NA	169.912418
2,6-Dichlorophenolindophenol sodium salt|C03822	311.9566281	-1	[M+Na]+	CVSUAFOWIXUYQA-UHFFFAOYSA-M	C12H6Cl2NNaO2	C1=CC(=CC=C1N=C2C=C(C(=O)C(=C2)Cl)Cl)[O-].[Na+]	NA	176.9702264
2,6-Dichlorophenolindophenol sodium salt|C03822	307.0012281	-1	[M+NH4]+	CVSUAFOWIXUYQA-UHFFFAOYSA-M	C12H6Cl2NNaO2	C1=CC(=CC=C1N=C2C=C(C(=O)C(=C2)Cl)Cl)[O-].[Na+]	NA	176.1137857
2-Aminomuconate semialdehyde|C03824	142.0498931	-1	[M+H]+	QCGTZPZKJPTAEP-REDYYMJGSA-N	C6H7NO3	C(=C\C=O)\C=C(/C(=O)O)\N	Alpha amino acids	132.0443901
2-Aminomuconate semialdehyde|C03824	124.0392931	-1	[M+H-H2O]+	QCGTZPZKJPTAEP-REDYYMJGSA-N	C6H7NO3	C(=C\C=O)\C=C(/C(=O)O)\N	Alpha amino acids	127.9121035
2-Aminomuconate semialdehyde|C03824	164.0318931	-1	[M+Na]+	QCGTZPZKJPTAEP-REDYYMJGSA-N	C6H7NO3	C(=C\C=O)\C=C(/C(=O)O)\N	Alpha amino acids	137.0057695
2-Aminomuconate semialdehyde|C03824	159.0764931	-1	[M+NH4]+	QCGTZPZKJPTAEP-REDYYMJGSA-N	C6H7NO3	C(=C\C=O)\C=C(/C(=O)O)\N	Alpha amino acids	135.8952883
2-Dehydro-3-deoxy-L-fuconate|C03827	163.0601235	-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	137.5502856
2-Dehydro-3-deoxy-L-fuconate|C03827	145.0495235	-1	[M+H-H2O]+	FRIWJYNKZPJVRL-IMJSIDKUSA-N	C6H10O5	C[C@@H]([C@H](CC(=O)C(=O)O)O)O	Medium-chain keto acids and derivatives	133.6021737
2-Dehydro-3-deoxy-L-fuconate|C03827	185.0421235	-1	[M+Na]+	FRIWJYNKZPJVRL-IMJSIDKUSA-N	C6H10O5	C[C@@H]([C@H](CC(=O)C(=O)O)O)O	Medium-chain keto acids and derivatives	142.2851666
2-Dehydro-3-deoxy-L-fuconate|C03827	180.0867235	-1	[M+NH4]+	FRIWJYNKZPJVRL-IMJSIDKUSA-N	C6H10O5	C[C@@H]([C@H](CC(=O)C(=O)O)O)O	Medium-chain keto acids and derivatives	141.225904
2-Deoxystreptamine phospahte|C03828	243.074073	-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	153.6645016
2-Deoxystreptamine phospahte|C03828	225.063473	-1	[M+H-H2O]+	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	150.0495242
2-Deoxystreptamine phospahte|C03828	265.056073	-1	[M+Na]+	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	157.9856729
2-Deoxystreptamine phospahte|C03828	260.100673	-1	[M+NH4]+	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	157.0203434
3,4-Dehydro-6-hydroxymellein|C03830	193.0495588	-1	[M+H]+	OHHKDUWFPNAEHQ-UHFFFAOYSA-N	C10H8O4	CC1=CC2=CC(=CC(=C2C(=O)O1)O)O	Isocoumarins and derivatives	139.1649623
3,4-Dehydro-6-hydroxymellein|C03830	175.0389588	-1	[M+H-H2O]+	OHHKDUWFPNAEHQ-UHFFFAOYSA-N	C10H8O4	CC1=CC2=CC(=CC(=C2C(=O)O1)O)O	Isocoumarins and derivatives	134.7181296
3,4-Dehydro-6-hydroxymellein|C03830	215.0315588	-1	[M+Na]+	OHHKDUWFPNAEHQ-UHFFFAOYSA-N	C10H8O4	CC1=CC2=CC(=CC(=C2C(=O)O1)O)O	Isocoumarins and derivatives	144.5041526
3,4-Dehydro-6-hydroxymellein|C03830	210.0761588	-1	[M+NH4]+	OHHKDUWFPNAEHQ-UHFFFAOYSA-N	C10H8O4	CC1=CC2=CC(=CC(=C2C(=O)O1)O)O	Isocoumarins and derivatives	143.3090885
3,5,3'-Triiodothyropyruvate|C03832	650.7657175	-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	202.6865773
3,5,3'-Triiodothyropyruvate|C03832	632.7551175	-1	[M+H-H2O]+	UZLGNJCPGBOQIB-UHFFFAOYSA-N	C15H9I3O5	C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CC(=O)C(=O)O)I)I)O	Diphenylethers	201.2258399
3,5,3'-Triiodothyropyruvate|C03832	672.7477175	-1	[M+Na]+	UZLGNJCPGBOQIB-UHFFFAOYSA-N	C15H9I3O5	C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CC(=O)C(=O)O)I)I)O	Diphenylethers	204.3743136
3,5,3'-Triiodothyropyruvate|C03832	667.7923175	-1	[M+NH4]+	UZLGNJCPGBOQIB-UHFFFAOYSA-N	C15H9I3O5	C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CC(=O)C(=O)O)I)I)O	Diphenylethers	204.0029678
3beta-Hydroxy-Delta5-steroid|C03836	275.2369658	-1	[M+H]+	LYFPAZBMEUSVNA-QWEMWOLJSA-N	C19H30O	CC12CCCC1C3CC=C4C[C@H](CCC4(C3CC2)C)O	Androgens and derivatives	172.622739
3beta-Hydroxy-Delta5-steroid|C03836	257.2263658	-1	[M+H-H2O]+	LYFPAZBMEUSVNA-QWEMWOLJSA-N	C19H30O	CC12CCCC1C3CC=C4C[C@H](CCC4(C3CC2)C)O	Androgens and derivatives	169.3832434
3beta-Hydroxy-Delta5-steroid|C03836	297.2189658	-1	[M+Na]+	LYFPAZBMEUSVNA-QWEMWOLJSA-N	C19H30O	CC12CCCC1C3CC=C4C[C@H](CCC4(C3CC2)C)O	Androgens and derivatives	176.4884694
3beta-Hydroxy-Delta5-steroid|C03836	292.2635658	-1	[M+NH4]+	LYFPAZBMEUSVNA-QWEMWOLJSA-N	C19H30O	CC12CCCC1C3CC=C4C[C@H](CCC4(C3CC2)C)O	Androgens and derivatives	175.6255269
4-Methylumbelliferyl acetate|C03837	219.0652089	-1	[M+H]+	HXVZGASCDAGAPS-UHFFFAOYSA-N	C12H10O4	CC1=CC(=O)OC2=C1C=CC(=C2)OC(=O)C	Coumarins and derivatives	145.567298
4-Methylumbelliferyl acetate|C03837	201.0546089	-1	[M+H-H2O]+	HXVZGASCDAGAPS-UHFFFAOYSA-N	C12H10O4	CC1=CC(=O)OC2=C1C=CC(=C2)OC(=O)C	Coumarins and derivatives	141.3933947
4-Methylumbelliferyl acetate|C03837	241.0472089	-1	[M+Na]+	HXVZGASCDAGAPS-UHFFFAOYSA-N	C12H10O4	CC1=CC(=O)OC2=C1C=CC(=C2)OC(=O)C	Coumarins and derivatives	150.5720173
4-Methylumbelliferyl acetate|C03837	236.0918089	-1	[M+NH4]+	HXVZGASCDAGAPS-UHFFFAOYSA-N	C12H10O4	CC1=CC(=O)OC2=C1C=CC(=C2)OC(=O)C	Coumarins and derivatives	149.4524759
5'-Phosphoribosylglycinamide|C03838	287.0639022	-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	160.4756958
5'-Phosphoribosylglycinamide|C03838	269.0533022	-1	[M+H-H2O]+	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	157.2056454
5'-Phosphoribosylglycinamide|C03838	309.0459022	-1	[M+Na]+	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	164.3748884
5'-Phosphoribosylglycinamide|C03838	304.0905022	-1	[M+NH4]+	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	163.5047707
Juglone|C03840	175.0389941	-1	[M+H]+	KQPYUDDGWXQXHS-UHFFFAOYSA-N	C10H6O3	C1=CC2=C(C(=O)C=CC2=O)C(=C1)O	Naphthoquinones	136.0170093
Juglone|C03840	157.0283941	-1	[M+H-H2O]+	KQPYUDDGWXQXHS-UHFFFAOYSA-N	C10H6O3	C1=CC2=C(C(=O)C=CC2=O)C(=C1)O	Naphthoquinones	131.4906607
Juglone|C03840	197.0209941	-1	[M+Na]+	KQPYUDDGWXQXHS-UHFFFAOYSA-N	C10H6O3	C1=CC2=C(C(=O)C=CC2=O)C(=C1)O	Naphthoquinones	141.4544094
Juglone|C03840	192.0655941	-1	[M+NH4]+	KQPYUDDGWXQXHS-UHFFFAOYSA-N	C10H6O3	C1=CC2=C(C(=O)C=CC2=O)C(=C1)O	Naphthoquinones	140.2370976
5-exo-Hydroxy-1,2-campholide|C03843	185.1172445	-1	[M+H]+	CLHVOQQIYBCJNZ-PRZNWYJVSA-N	C10H16O3	CC1(C2CC(=O)OC1(C[C@H]2O)C)C	Lactones	139.8477858
5-exo-Hydroxy-1,2-campholide|C03843	167.1066445	-1	[M+H-H2O]+	CLHVOQQIYBCJNZ-PRZNWYJVSA-N	C10H16O3	CC1(C2CC(=O)OC1(C[C@H]2O)C)C	Lactones	135.6879188
5-exo-Hydroxy-1,2-campholide|C03843	207.0992445	-1	[M+Na]+	CLHVOQQIYBCJNZ-PRZNWYJVSA-N	C10H16O3	CC1(C2CC(=O)OC1(C[C@H]2O)C)C	Lactones	144.8375761
5-exo-Hydroxy-1,2-campholide|C03843	202.1438445	-1	[M+NH4]+	CLHVOQQIYBCJNZ-PRZNWYJVSA-N	C10H16O3	CC1(C2CC(=O)OC1(C[C@H]2O)C)C	Lactones	143.7211911
5alpha-Cholest-8-en-3beta-ol|C03845	387.3621665	-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	204.5344236
5alpha-Cholest-8-en-3beta-ol|C03845	369.3515665	-1	[M+H-H2O]+	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	202.3945814
5alpha-Cholest-8-en-3beta-ol|C03845	409.3441665	-1	[M+Na]+	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	207.0670176
5alpha-Cholest-8-en-3beta-ol|C03845	404.3887665	-1	[M+NH4]+	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	206.5037111
6-Acetamido-3-aminohexanoate|C03846	189.1233925	-1	[M+H]+	MBZWIPOSTWTKSV-UHFFFAOYSA-N	C8H16N2O3	CC(=O)NCCCC(CC(=O)O)N	Beta amino acids and derivatives	142.9127734
6-Acetamido-3-aminohexanoate|C03846	171.1127925	-1	[M+H-H2O]+	MBZWIPOSTWTKSV-UHFFFAOYSA-N	C8H16N2O3	CC(=O)NCCCC(CC(=O)O)N	Beta amino acids and derivatives	139.2339753
6-Acetamido-3-aminohexanoate|C03846	211.1053925	-1	[M+Na]+	MBZWIPOSTWTKSV-UHFFFAOYSA-N	C8H16N2O3	CC(=O)NCCCC(CC(=O)O)N	Beta amino acids and derivatives	147.3177494
6-Acetamido-3-aminohexanoate|C03846	206.1499925	-1	[M+NH4]+	MBZWIPOSTWTKSV-UHFFFAOYSA-N	C8H16N2O3	CC(=O)NCCCC(CC(=O)O)N	Beta amino acids and derivatives	146.3329656
6F-alpha-D-Galactosylsucrose|C03848	505.1763352	-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	210.8323929
6F-alpha-D-Galactosylsucrose|C03848	487.1657352	-1	[M+H-H2O]+	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	209.1853036
6F-alpha-D-Galactosylsucrose|C03848	527.1583352	-1	[M+Na]+	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	212.7517031
6F-alpha-D-Galactosylsucrose|C03848	522.2029352	-1	[M+NH4]+	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	212.3277716
Adenosine 2',5'-bisphosphate|C03850	428.0367151	-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	189.1837318
Adenosine 2',5'-bisphosphate|C03850	410.0261151	-1	[M+H-H2O]+	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	186.764062
Adenosine 2',5'-bisphosphate|C03850	450.0187151	-1	[M+Na]+	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	192.0418928
Adenosine 2',5'-bisphosphate|C03850	445.0633151	-1	[M+NH4]+	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	191.4067286
Adenosine 5'-phosphoramidate|C03851	347.086369	-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	176.3845522
Adenosine 5'-phosphoramidate|C03851	329.075769	-1	[M+H-H2O]+	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	173.4159181
Adenosine 5'-phosphoramidate|C03851	369.068369	-1	[M+Na]+	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	179.913303
Adenosine 5'-phosphoramidate|C03851	364.112969	-1	[M+NH4]+	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	179.1269292
Bis(glycerophospho)-glycerol|C03853	401.0608642	-1	[M+H]+	RCBRFGAYXGRKBS-UHFFFAOYSA-N	C9H22O13P2	C(C(COP(=O)(O)OCC(COP(=O)(O)OCC(CO)O)O)O)O	Glycerophosphoglycerophosphoglycerols	179.4815966
Bis(glycerophospho)-glycerol|C03853	383.0502642	-1	[M+H-H2O]+	RCBRFGAYXGRKBS-UHFFFAOYSA-N	C9H22O13P2	C(C(COP(=O)(O)OCC(COP(=O)(O)OCC(CO)O)O)O)O	Glycerophosphoglycerophosphoglycerols	177.368677
Bis(glycerophospho)-glycerol|C03853	423.0428642	-1	[M+Na]+	RCBRFGAYXGRKBS-UHFFFAOYSA-N	C9H22O13P2	C(C(COP(=O)(O)OCC(COP(=O)(O)OCC(CO)O)O)O)O	Glycerophosphoglycerophosphoglycerols	181.9704923
Bis(glycerophospho)-glycerol|C03853	418.0874642	-1	[M+NH4]+	RCBRFGAYXGRKBS-UHFFFAOYSA-N	C9H22O13P2	C(C(COP(=O)(O)OCC(COP(=O)(O)OCC(CO)O)O)O)O	Glycerophosphoglycerophosphoglycerols	181.4180763
Cholesteryl-beta-D-glucoside|C03855	549.41499	-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	235.6197353
Cholesteryl-beta-D-glucoside|C03855	531.40439	-1	[M+H-H2O]+	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	234.5299546
Cholesteryl-beta-D-glucoside|C03855	571.39699	-1	[M+Na]+	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	236.8780583
Cholesteryl-beta-D-glucoside|C03855	566.44159	-1	[M+NH4]+	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	236.6012781
D-Glucosyldihydrosphingosine|C03858	464.3582033	-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	227.2518441
D-Glucosyldihydrosphingosine|C03858	446.3476033	-1	[M+H-H2O]+	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	225.5682054
D-Glucosyldihydrosphingosine|C03858	486.3402033	-1	[M+Na]+	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	229.2248385
D-Glucosyldihydrosphingosine|C03858	481.3848033	-1	[M+NH4]+	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	228.7879381
Deaminohydroxyblasticidin S|C03860	424.1939317	-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	194.7534045
Deaminohydroxyblasticidin S|C03860	406.1833317	-1	[M+H-H2O]+	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	192.6100752
Deaminohydroxyblasticidin S|C03860	446.1759317	-1	[M+Na]+	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	197.2773399
Deaminohydroxyblasticidin S|C03860	441.2205317	-1	[M+NH4]+	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	196.7172223
Dibenzo[1,4]dioxin-2,3-dione|C03861	215.0339087	-1	[M+H]+	OEZWQQMRIGCJRU-UHFFFAOYSA-N	C12H6O4	C1=CC=C2C(=C1)OC3=CC(=O)C(=O)C=C3O2	Benzenoids	144.7105466
Dibenzo[1,4]dioxin-2,3-dione|C03861	197.0233087	-1	[M+H-H2O]+	OEZWQQMRIGCJRU-UHFFFAOYSA-N	C12H6O4	C1=CC=C2C(=C1)OC3=CC(=O)C(=O)C=C3O2	Benzenoids	140.5320924
Dibenzo[1,4]dioxin-2,3-dione|C03861	237.0159087	-1	[M+Na]+	OEZWQQMRIGCJRU-UHFFFAOYSA-N	C12H6O4	C1=CC=C2C(=C1)OC3=CC(=O)C(=O)C=C3O2	Benzenoids	149.7210573
Dibenzo[1,4]dioxin-2,3-dione|C03861	232.0605087	-1	[M+NH4]+	OEZWQQMRIGCJRU-UHFFFAOYSA-N	C12H6O4	C1=CC=C2C(=C1)OC3=CC(=O)C(=O)C=C3O2	Benzenoids	148.6001884
Ethyl (R)-3-hydroxyhexanoate|C03864	161.1172445	-1	[M+H]+	LYRIITRHDCNUHV-SSDOTTSWSA-N	C8H16O3	CCC[C@H](CC(=O)OCC)O	Beta hydroxy acids and derivatives	140.093056
Ethyl (R)-3-hydroxyhexanoate|C03864	143.1066445	-1	[M+H-H2O]+	LYRIITRHDCNUHV-SSDOTTSWSA-N	C8H16O3	CCC[C@H](CC(=O)OCC)O	Beta hydroxy acids and derivatives	136.1719266
Ethyl (R)-3-hydroxyhexanoate|C03864	183.0992445	-1	[M+Na]+	LYRIITRHDCNUHV-SSDOTTSWSA-N	C8H16O3	CCC[C@H](CC(=O)OCC)O	Beta hydroxy acids and derivatives	144.7953921
Ethyl (R)-3-hydroxyhexanoate|C03864	178.1438445	-1	[M+NH4]+	LYRIITRHDCNUHV-SSDOTTSWSA-N	C8H16O3	CCC[C@H](CC(=O)OCC)O	Beta hydroxy acids and derivatives	143.7434282
Indole-3-acetyl-myo-inositol|C03868	338.1234521	-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	180.6553711
Indole-3-acetyl-myo-inositol|C03868	320.1128521	-1	[M+H-H2O]+	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	177.6589822
Indole-3-acetyl-myo-inositol|C03868	360.1054521	-1	[M+Na]+	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	184.2185829
Indole-3-acetyl-myo-inositol|C03868	355.1500521	-1	[M+NH4]+	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	183.4243855
Isoorientin 2''-O-rhamnoside|C03870	595.1657705	-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	233.924638
Isoorientin 2''-O-rhamnoside|C03870	577.1551705	-1	[M+H-H2O]+	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	232.4895918
Isoorientin 2''-O-rhamnoside|C03870	617.1477705	-1	[M+Na]+	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	235.5884976
Isoorientin 2''-O-rhamnoside|C03870	612.1923705	-1	[M+NH4]+	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	235.2218214
L-2-Amino-6-oxoheptanedioate|C03871	190.0710225	-1	[M+H]+	UKCSFKLWNHUBDY-BYPYZUCNSA-N	C7H11NO5	C(C[C@@H](C(=O)O)N)CC(=O)C(=O)O	L-alpha-amino acids	141.3406815
L-2-Amino-6-oxoheptanedioate|C03871	172.0604225	-1	[M+H-H2O]+	UKCSFKLWNHUBDY-BYPYZUCNSA-N	C7H11NO5	C(C[C@@H](C(=O)O)N)CC(=O)C(=O)O	L-alpha-amino acids	137.5841901
L-2-Amino-6-oxoheptanedioate|C03871	212.0530225	-1	[M+Na]+	UKCSFKLWNHUBDY-BYPYZUCNSA-N	C7H11NO5	C(C[C@@H](C(=O)O)N)CC(=O)C(=O)O	L-alpha-amino acids	145.8402388
L-2-Amino-6-oxoheptanedioate|C03871	207.0976225	-1	[M+NH4]+	UKCSFKLWNHUBDY-BYPYZUCNSA-N	C7H11NO5	C(C[C@@H](C(=O)O)N)CC(=O)C(=O)O	L-alpha-amino acids	144.8341586
L-Serine-phosphoethanolamine|C03872	229.0584229	-1	[M+H]+	UQDJGEHQDNVPGU-BYPYZUCNSA-N	C5H13N2O6P	C(COP(=O)(O)OC[C@@H](C(=O)O)N)N	Alpha amino acids	148.1636665
L-Serine-phosphoethanolamine|C03872	211.0478229	-1	[M+H-H2O]+	UQDJGEHQDNVPGU-BYPYZUCNSA-N	C5H13N2O6P	C(COP(=O)(O)OC[C@@H](C(=O)O)N)N	Alpha amino acids	144.7722032
L-Serine-phosphoethanolamine|C03872	251.0404229	-1	[M+Na]+	UQDJGEHQDNVPGU-BYPYZUCNSA-N	C5H13N2O6P	C(COP(=O)(O)OC[C@@H](C(=O)O)N)N	Alpha amino acids	152.215698
L-Serine-phosphoethanolamine|C03872	246.0850229	-1	[M+NH4]+	UQDJGEHQDNVPGU-BYPYZUCNSA-N	C5H13N2O6P	C(COP(=O)(O)OC[C@@H](C(=O)O)N)N	Alpha amino acids	151.3106863
Piperine|C03882	286.1437936	-1	[M+H]+	MXXWOMGUGJBKIW-YPCIICBESA-N	C17H19NO3	C1CCN(CC1)C(=O)/C=C/C=C/C2=CC3=C(C=C2)OCO3	Alkaloids and derivatives	168.579889
Piperine|C03882	268.1331936	-1	[M+H-H2O]+	MXXWOMGUGJBKIW-YPCIICBESA-N	C17H19NO3	C1CCN(CC1)C(=O)/C=C/C=C/C2=CC3=C(C=C2)OCO3	Alkaloids and derivatives	164.9984722
Piperine|C03882	308.1257936	-1	[M+Na]+	MXXWOMGUGJBKIW-YPCIICBESA-N	C17H19NO3	C1CCN(CC1)C(=O)/C=C/C=C/C2=CC3=C(C=C2)OCO3	Alkaloids and derivatives	172.8592257
Piperine|C03882	303.1703936	-1	[M+NH4]+	MXXWOMGUGJBKIW-YPCIICBESA-N	C17H19NO3	C1CCN(CC1)C(=O)/C=C/C=C/C2=CC3=C(C=C2)OCO3	Alkaloids and derivatives	171.9034064
N(omega)-Methyl-L-arginine|C03884	189.1346259	-1	[M+H]+	NTNWOCRCBQPEKQ-YFKPBYRVSA-N	C7H16N4O2	CN=C(N)NCCC[C@@H](C(=O)O)N	Arginine and derivatives	142.7488372
N(omega)-Methyl-L-arginine|C03884	171.1240259	-1	[M+H-H2O]+	NTNWOCRCBQPEKQ-YFKPBYRVSA-N	C7H16N4O2	CN=C(N)NCCC[C@@H](C(=O)O)N	Arginine and derivatives	139.0877048
N(omega)-Methyl-L-arginine|C03884	211.1166259	-1	[M+Na]+	NTNWOCRCBQPEKQ-YFKPBYRVSA-N	C7H16N4O2	CN=C(N)NCCC[C@@H](C(=O)O)N	Arginine and derivatives	147.1320186
N(omega)-Methyl-L-arginine|C03884	206.1612259	-1	[M+NH4]+	NTNWOCRCBQPEKQ-YFKPBYRVSA-N	C7H16N4O2	CN=C(N)NCCC[C@@H](C(=O)O)N	Arginine and derivatives	146.1521702
3-Nonaprenyl-4-hydroxybenzoate|C03885	751.602397	-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	284.5779131
3-Nonaprenyl-4-hydroxybenzoate|C03885	733.591797	-1	[M+H-H2O]+	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	283.5202494
3-Nonaprenyl-4-hydroxybenzoate|C03885	773.584397	-1	[M+Na]+	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	285.8436942
3-Nonaprenyl-4-hydroxybenzoate|C03885	768.628997	-1	[M+NH4]+	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	285.5607642
Oxidized Cypridina luciferin|C03887	394.2350087	-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	195.0994718
Oxidized Cypridina luciferin|C03887	376.2244087	-1	[M+H-H2O]+	PSYJEEMZZIZTSR-ZDUSSCGKSA-N	C21H27N7O	CC[C@H](C)C(=O)NC1=NC=C(N=C1CCCN=C(N)N)C2=CNC3=CC=CC=C32	Indoles	192.6399337
Oxidized Cypridina luciferin|C03887	416.2170087	-1	[M+Na]+	PSYJEEMZZIZTSR-ZDUSSCGKSA-N	C21H27N7O	CC[C@H](C)C(=O)NC1=NC=C(N=C1CCCN=C(N)N)C2=CNC3=CC=CC=C32	Indoles	198.0094562
Oxidized Cypridina luciferin|C03887	411.2616087	-1	[M+NH4]+	PSYJEEMZZIZTSR-ZDUSSCGKSA-N	C21H27N7O	CC[C@H](C)C(=O)NC1=NC=C(N=C1CCCN=C(N)N)C2=CNC3=CC=CC=C32	Indoles	197.3623087
Oxidized Watasenia luciferin|C03888	572.0792214	-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	223.7276564
Oxidized Watasenia luciferin|C03888	554.0686214	-1	[M+H-H2O]+	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	222.3136523
Oxidized Watasenia luciferin|C03888	594.0612214	-1	[M+Na]+	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	225.3633268
Oxidized Watasenia luciferin|C03888	589.1058214	-1	[M+NH4]+	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	225.0032466
Propane-1,2-diol 1-phosphate|C03894	157.0260601	-1	[M+H]+	PDKDLYHHQBVFJL-UHFFFAOYSA-N	C3H9O5P	CC(COP(=O)(O)O)O	Monoalkyl phosphates	136.0440727
Propane-1,2-diol 1-phosphate|C03894	139.0154601	-1	[M+H-H2O]+	PDKDLYHHQBVFJL-UHFFFAOYSA-N	C3H9O5P	CC(COP(=O)(O)O)O	Monoalkyl phosphates	132.0555603
Propane-1,2-diol 1-phosphate|C03894	179.0080601	-1	[M+Na]+	PDKDLYHHQBVFJL-UHFFFAOYSA-N	C3H9O5P	CC(COP(=O)(O)O)O	Monoalkyl phosphates	140.8291365
Propane-1,2-diol 1-phosphate|C03894	174.0526601	-1	[M+NH4]+	PDKDLYHHQBVFJL-UHFFFAOYSA-N	C3H9O5P	CC(COP(=O)(O)O)O	Monoalkyl phosphates	139.7584788
Quercetin 3,3',7-trissulfate|C03897	542.9203973	-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	209.1991336
Quercetin 3,3',7-trissulfate|C03897	524.9097973	-1	[M+H-H2O]+	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	207.155488
Quercetin 3,3',7-trissulfate|C03897	564.9023973	-1	[M+Na]+	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	211.5984377
Quercetin 3,3',7-trissulfate|C03897	559.9469973	-1	[M+NH4]+	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	211.06669
Quercetin 3,4',7-trissulfate|C03898	542.9203973	-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	208.9856176
Quercetin 3,4',7-trissulfate|C03898	524.9097973	-1	[M+H-H2O]+	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	206.9608755
Quercetin 3,4',7-trissulfate|C03898	564.9023973	-1	[M+Na]+	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	211.3619915
Quercetin 3,4',7-trissulfate|C03898	559.9469973	-1	[M+NH4]+	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	210.8353991
S-(4-Bromophenyl)-L-cysteine|C03900	275.9688617	-1	[M+H]+	JULKRQGCYVMHSB-QMMMGPOBSA-N	C9H10BrNO2S	C1=CC(=CC=C1SC[C@@H](C(=O)O)N)Br	L-cysteine-S-conjugates	154.0293744
S-(4-Bromophenyl)-L-cysteine|C03900	257.9582617	-1	[M+H-H2O]+	JULKRQGCYVMHSB-QMMMGPOBSA-N	C9H10BrNO2S	C1=CC(=CC=C1SC[C@@H](C(=O)O)N)Br	L-cysteine-S-conjugates	150.6183811
S-(4-Bromophenyl)-L-cysteine|C03900	297.9508617	-1	[M+Na]+	JULKRQGCYVMHSB-QMMMGPOBSA-N	C9H10BrNO2S	C1=CC(=CC=C1SC[C@@H](C(=O)O)N)Br	L-cysteine-S-conjugates	158.1003914
S-(4-Bromophenyl)-L-cysteine|C03900	292.9954617	-1	[M+NH4]+	JULKRQGCYVMHSB-QMMMGPOBSA-N	C9H10BrNO2S	C1=CC(=CC=C1SC[C@@H](C(=O)O)N)Br	L-cysteine-S-conjugates	157.191562
Thiomorpholine 3-carboxylate|C03901	148.0426996	-1	[M+H]+	JOKIQGQOKXGHDV-UHFFFAOYSA-N	C5H9NO2S	C1CSCC(N1)C(=O)O	Alpha amino acids	130.4059397
Thiomorpholine 3-carboxylate|C03901	130.0320996	-1	[M+H-H2O]+	JOKIQGQOKXGHDV-UHFFFAOYSA-N	C5H9NO2S	C1CSCC(N1)C(=O)O	Alpha amino acids	125.9332144
Thiomorpholine 3-carboxylate|C03901	170.0246996	-1	[M+Na]+	JOKIQGQOKXGHDV-UHFFFAOYSA-N	C5H9NO2S	C1CSCC(N1)C(=O)O	Alpha amino acids	135.7800232
Thiomorpholine 3-carboxylate|C03901	165.0692996	-1	[M+NH4]+	JOKIQGQOKXGHDV-UHFFFAOYSA-N	C5H9NO2S	C1CSCC(N1)C(=O)O	Alpha amino acids	134.5767815
(24R,24(1)R)-Fucosterol epoxide|C03910	429.3727312	-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	212.3133241
(24R,24(1)R)-Fucosterol epoxide|C03910	411.3621312	-1	[M+H-H2O]+	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	210.3598447
(24R,24(1)R)-Fucosterol epoxide|C03910	451.3547312	-1	[M+Na]+	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	214.6194992
(24R,24(1)R)-Fucosterol epoxide|C03910	446.3993312	-1	[M+NH4]+	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	214.1071287
(S)-1-Pyrroline-5-carboxylate|C03912	114.0549785	-1	[M+H]+	DWAKNKKXGALPNW-BYPYZUCNSA-N	C5H7NO2	C1C[C@H](N=C1)C(=O)O	Alpha amino acids and derivatives	124.9359461
(S)-1-Pyrroline-5-carboxylate|C03912	96.0443785	-1	[M+H-H2O]+	DWAKNKKXGALPNW-BYPYZUCNSA-N	C5H7NO2	C1C[C@H](N=C1)C(=O)O	Alpha amino acids and derivatives	120.1003356
(S)-1-Pyrroline-5-carboxylate|C03912	136.0369785	-1	[M+Na]+	DWAKNKKXGALPNW-BYPYZUCNSA-N	C5H7NO2	C1C[C@H](N=C1)C(=O)O	Alpha amino acids and derivatives	130.7557458
(S)-1-Pyrroline-5-carboxylate|C03912	131.0815785	-1	[M+NH4]+	DWAKNKKXGALPNW-BYPYZUCNSA-N	C5H7NO2	C1C[C@H](N=C1)C(=O)O	Alpha amino acids and derivatives	129.4517659
1-Oleoylglycerophosphocholine|C03916	523.3632651	-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	236.6272534
1-Oleoylglycerophosphocholine|C03916	505.3526651	-1	[M+H-H2O]+	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	235.4071672
1-Oleoylglycerophosphocholine|C03916	545.3452651	-1	[M+Na]+	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	238.0424856
1-Oleoylglycerophosphocholine|C03916	540.3898651	-1	[M+NH4]+	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	237.7305413
Dihydrotestosterone|C03917	291.2318804	-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	175.8865675
Dihydrotestosterone|C03917	273.2212804	-1	[M+H-H2O]+	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	172.8046281
Dihydrotestosterone|C03917	313.2138804	-1	[M+Na]+	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	179.5593165
Dihydrotestosterone|C03917	308.2584804	-1	[M+NH4]+	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	178.739939
2,4-Dichloro-cis,cis-muconate|C03918	210.955964	-1	[M+H]+	FHXOPKKNGKBBKG-DXLKSGPOSA-N	C6H4Cl2O4	C(=C(\C=C(/C(=O)O)\Cl)/Cl)\C(=O)O	Medium-chain fatty acids	141.6515442
2,4-Dichloro-cis,cis-muconate|C03918	192.945364	-1	[M+H-H2O]+	FHXOPKKNGKBBKG-DXLKSGPOSA-N	C6H4Cl2O4	C(=C(\C=C(/C(=O)O)\Cl)/Cl)\C(=O)O	Medium-chain fatty acids	137.9250495
2,4-Dichloro-cis,cis-muconate|C03918	232.937964	-1	[M+Na]+	FHXOPKKNGKBBKG-DXLKSGPOSA-N	C6H4Cl2O4	C(=C(\C=C(/C(=O)O)\Cl)/Cl)\C(=O)O	Medium-chain fatty acids	146.113373
2,4-Dichloro-cis,cis-muconate|C03918	227.982564	-1	[M+NH4]+	FHXOPKKNGKBBKG-DXLKSGPOSA-N	C6H4Cl2O4	C(=C(\C=C(/C(=O)O)\Cl)/Cl)\C(=O)O	Medium-chain fatty acids	145.1159033
2-(Methylthio)ethanesulfonate|C03920	156.9987862	-1	[M+H]+	FGMRHOCVEPGURB-UHFFFAOYSA-N	C3H8O3S2	CSCCS(=O)(=O)O	Organosulfonic acids	132.9599713
2-(Methylthio)ethanesulfonate|C03920	138.9881862	-1	[M+H-H2O]+	FGMRHOCVEPGURB-UHFFFAOYSA-N	C3H8O3S2	CSCCS(=O)(=O)O	Organosulfonic acids	129.0667134
2-(Methylthio)ethanesulfonate|C03920	178.9807862	-1	[M+Na]+	FGMRHOCVEPGURB-UHFFFAOYSA-N	C3H8O3S2	CSCCS(=O)(=O)O	Organosulfonic acids	137.6292925
2-(Methylthio)ethanesulfonate|C03920	174.0253862	-1	[M+NH4]+	FGMRHOCVEPGURB-UHFFFAOYSA-N	C3H8O3S2	CSCCS(=O)(=O)O	Organosulfonic acids	136.5846753
3,5-Dibromo-4-hydroxybenzoate|C03925	294.8600182	-1	[M+H]+	PHWAJJWKNLWZGJ-UHFFFAOYSA-N	C7H4Br2O3	C1=C(C=C(C(=C1Br)O)Br)C(=O)O	Hydroxybenzoic acid derivatives	154.4487963
3,5-Dibromo-4-hydroxybenzoate|C03925	276.8494182	-1	[M+H-H2O]+	PHWAJJWKNLWZGJ-UHFFFAOYSA-N	C7H4Br2O3	C1=C(C=C(C(=C1Br)O)Br)C(=O)O	Hydroxybenzoic acid derivatives	150.7435926
3,5-Dibromo-4-hydroxybenzoate|C03925	316.8420182	-1	[M+Na]+	PHWAJJWKNLWZGJ-UHFFFAOYSA-N	C7H4Br2O3	C1=C(C=C(C(=C1Br)O)Br)C(=O)O	Hydroxybenzoic acid derivatives	158.8769667
3,5-Dibromo-4-hydroxybenzoate|C03925	311.8866182	-1	[M+NH4]+	PHWAJJWKNLWZGJ-UHFFFAOYSA-N	C7H4Br2O3	C1=C(C=C(C(=C1Br)O)Br)C(=O)O	Hydroxybenzoic acid derivatives	157.887814
3-Dehydro-2-deoxy-D-gluconate|C03926	179.0550381	-1	[M+H]+	CNLFCQPCBQQMHK-XINAWCOVSA-N	C6H10O6	C([C@H]([C@H](C(=O)CC(=O)O)O)O)O	Sugar acids and derivatives	139.6011096
3-Dehydro-2-deoxy-D-gluconate|C03926	161.0444381	-1	[M+H-H2O]+	CNLFCQPCBQQMHK-XINAWCOVSA-N	C6H10O6	C([C@H]([C@H](C(=O)CC(=O)O)O)O)O	Sugar acids and derivatives	135.7633939
3-Dehydro-2-deoxy-D-gluconate|C03926	201.0370381	-1	[M+Na]+	CNLFCQPCBQQMHK-XINAWCOVSA-N	C6H10O6	C([C@H]([C@H](C(=O)CC(=O)O)O)O)O	Sugar acids and derivatives	144.2002673
3-Dehydro-2-deoxy-D-gluconate|C03926	196.0816381	-1	[M+NH4]+	CNLFCQPCBQQMHK-XINAWCOVSA-N	C6H10O6	C([C@H]([C@H](C(=O)CC(=O)O)O)O)O	Sugar acids and derivatives	143.171692
3-Phosphoglycerol-glutathione|C03928	462.0942164	-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	193.3432415
3-Phosphoglycerol-glutathione|C03928	444.0836164	-1	[M+H-H2O]+	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	191.6385726
3-Phosphoglycerol-glutathione|C03928	484.0762164	-1	[M+Na]+	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	195.3352871
3-Phosphoglycerol-glutathione|C03928	479.1208164	-1	[M+NH4]+	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	194.8947272
3-tert-Butyl-5-methylcatechol|C03929	181.1223299	-1	[M+H]+	YKYXORJDSTUCTN-UHFFFAOYSA-N	C11H16O2	CC1=CC(=C(C(=C1)O)O)C(C)(C)C	NA	136.0355809
3-tert-Butyl-5-methylcatechol|C03929	163.1117299	-1	[M+H-H2O]+	YKYXORJDSTUCTN-UHFFFAOYSA-N	C11H16O2	CC1=CC(=C(C(=C1)O)O)C(C)(C)C	NA	131.8409015
3-tert-Butyl-5-methylcatechol|C03929	203.1043299	-1	[M+Na]+	YKYXORJDSTUCTN-UHFFFAOYSA-N	C11H16O2	CC1=CC(=C(C(=C1)O)O)C(C)(C)C	NA	141.0685922
3-tert-Butyl-5-methylcatechol|C03929	198.1489299	-1	[M+NH4]+	YKYXORJDSTUCTN-UHFFFAOYSA-N	C11H16O2	CC1=CC(=C(C(=C1)O)O)C(C)(C)C	NA	139.9423946
6beta-Hydroxy-17beta-estradiol|C03935	289.1798448	-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	172.1804512
6beta-Hydroxy-17beta-estradiol|C03935	271.1692448	-1	[M+H-H2O]+	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	168.8960366
6beta-Hydroxy-17beta-estradiol|C03935	311.1618448	-1	[M+Na]+	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	176.0980136
6beta-Hydroxy-17beta-estradiol|C03935	306.2064448	-1	[M+NH4]+	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	175.2236738
(2R,4S)-2,4-Diaminopentanoate|C03943	133.0971777	-1	[M+H]+	PCEJMSIIDXUDSN-IUYQGCFVSA-N	C5H12N2O2	C[C@@H](C[C@H](C(=O)O)N)N	D-alpha-amino acids	131.8284193
(2R,4S)-2,4-Diaminopentanoate|C03943	115.0865777	-1	[M+H-H2O]+	PCEJMSIIDXUDSN-IUYQGCFVSA-N	C5H12N2O2	C[C@@H](C[C@H](C(=O)O)N)N	D-alpha-amino acids	127.72551
(2R,4S)-2,4-Diaminopentanoate|C03943	155.0791777	-1	[M+Na]+	PCEJMSIIDXUDSN-IUYQGCFVSA-N	C5H12N2O2	C[C@@H](C[C@H](C(=O)O)N)N	D-alpha-amino acids	136.7544798
(2R,4S)-2,4-Diaminopentanoate|C03943	150.1237777	-1	[M+NH4]+	PCEJMSIIDXUDSN-IUYQGCFVSA-N	C5H12N2O2	C[C@@H](C[C@H](C(=O)O)N)N	D-alpha-amino acids	135.6519092
Dihydro-O-methylsterigmatocystin|C03944	341.1019884	-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	178.3306179
Dihydro-O-methylsterigmatocystin|C03944	323.0913884	-1	[M+H-H2O]+	WSBZDTWHZJNGKQ-ZRNGKTOUSA-N	C19H16O6	COC1=CC=CC2=C1C(=O)C3=C(C=C4C(=C3O2)[C@@H]5CCO[C@@H]5O4)OC	Sterigmatocystins	174.9777081
Dihydro-O-methylsterigmatocystin|C03944	363.0839884	-1	[M+Na]+	WSBZDTWHZJNGKQ-ZRNGKTOUSA-N	C19H16O6	COC1=CC=CC2=C1C(=O)C3=C(C=C4C(=C3O2)[C@@H]5CCO[C@@H]5O4)OC	Sterigmatocystins	182.3296509
Dihydro-O-methylsterigmatocystin|C03944	358.1285884	-1	[M+NH4]+	WSBZDTWHZJNGKQ-ZRNGKTOUSA-N	C19H16O6	COC1=CC=CC2=C1C(=O)C3=C(C=C4C(=C3O2)[C@@H]5CCO[C@@H]5O4)OC	Sterigmatocystins	181.4371468
Glycerol 1,2-cyclic phosphate|C03947	155.01041	-1	[M+H]+	PXLGNXWMKNZOAA-UHFFFAOYSA-N	C3H7O5P	C1C(OP(=O)(O1)O)CO	Organic phosphoric acids and derivatives	134.1828613
Glycerol 1,2-cyclic phosphate|C03947	136.99981	-1	[M+H-H2O]+	PXLGNXWMKNZOAA-UHFFFAOYSA-N	C3H7O5P	C1C(OP(=O)(O1)O)CO	Organic phosphoric acids and derivatives	129.6868111
Glycerol 1,2-cyclic phosphate|C03947	176.99241	-1	[M+Na]+	PXLGNXWMKNZOAA-UHFFFAOYSA-N	C3H7O5P	C1C(OP(=O)(O1)O)CO	Organic phosphoric acids and derivatives	139.5847484
Glycerol 1,2-cyclic phosphate|C03947	172.03701	-1	[M+NH4]+	PXLGNXWMKNZOAA-UHFFFAOYSA-N	C3H7O5P	C1C(OP(=O)(O1)O)CO	Organic phosphoric acids and derivatives	138.3753028
N-Glycolyl-D-mannosaminolactone|C03948	236.0765019	-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	151.1175062
N-Glycolyl-D-mannosaminolactone|C03948	218.0659019	-1	[M+H-H2O]+	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	147.3983615
N-Glycolyl-D-mannosaminolactone|C03948	258.0585019	-1	[M+Na]+	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	155.5663615
N-Glycolyl-D-mannosaminolactone|C03948	253.1031019	-1	[M+NH4]+	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	154.5721982
Luteolin 7-O-beta-D-glucoside|C03951	449.1078616	-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	202.7776025
Luteolin 7-O-beta-D-glucoside|C03951	431.0972616	-1	[M+H-H2O]+	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	200.3740347
Luteolin 7-O-beta-D-glucoside|C03951	471.0898616	-1	[M+Na]+	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	205.61717
Luteolin 7-O-beta-D-glucoside|C03951	466.1344616	-1	[M+NH4]+	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	204.9860937
N-Acetylglucosamine 4-sulfate|C03953	302.0540522	-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	164.6434424
N-Acetylglucosamine 4-sulfate|C03953	284.0434522	-1	[M+H-H2O]+	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	161.3737055
N-Acetylglucosamine 4-sulfate|C03953	324.0360522	-1	[M+Na]+	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	168.5413467
N-Acetylglucosamine 4-sulfate|C03953	319.0806522	-1	[M+NH4]+	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	167.6716051
N-Hydroxy-2-acetamidofluorene|C03954	240.1019288	-1	[M+H]+	SOKUIEGXJHVFDV-UHFFFAOYSA-N	C15H13NO2	CC(=O)N(C1=CC2=C(C=C1)C3=CC=CC=C3C2)O	Fluorenes	154.4408309
N-Hydroxy-2-acetamidofluorene|C03954	222.0913288	-1	[M+H-H2O]+	SOKUIEGXJHVFDV-UHFFFAOYSA-N	C15H13NO2	CC(=O)N(C1=CC2=C(C=C1)C3=CC=CC=C3C2)O	Fluorenes	150.5643727
N-Hydroxy-2-acetamidofluorene|C03954	262.0839288	-1	[M+Na]+	SOKUIEGXJHVFDV-UHFFFAOYSA-N	C15H13NO2	CC(=O)N(C1=CC2=C(C=C1)C3=CC=CC=C3C2)O	Fluorenes	159.0813752
N-Hydroxy-2-acetamidofluorene|C03954	257.1285288	-1	[M+NH4]+	SOKUIEGXJHVFDV-UHFFFAOYSA-N	C15H13NO2	CC(=O)N(C1=CC2=C(C=C1)C3=CC=CC=C3C2)O	Fluorenes	158.0440319
N6-Acetyl-N6-hydroxy-L-lysine|C03955	205.1183071	-1	[M+H]+	YXKGOSZASIKYPU-ZETCQYMHSA-N	C8H16N2O4	CC(=O)N(CCCC[C@@H](C(=O)O)N)O	L-alpha-amino acids	145.2647991
N6-Acetyl-N6-hydroxy-L-lysine|C03955	187.1077071	-1	[M+H-H2O]+	YXKGOSZASIKYPU-ZETCQYMHSA-N	C8H16N2O4	CC(=O)N(CCCC[C@@H](C(=O)O)N)O	L-alpha-amino acids	141.6795442
N6-Acetyl-N6-hydroxy-L-lysine|C03955	227.1003071	-1	[M+Na]+	YXKGOSZASIKYPU-ZETCQYMHSA-N	C8H16N2O4	CC(=O)N(CCCC[C@@H](C(=O)O)N)O	L-alpha-amino acids	149.5546161
N6-Acetyl-N6-hydroxy-L-lysine|C03955	222.1449071	-1	[M+NH4]+	YXKGOSZASIKYPU-ZETCQYMHSA-N	C8H16N2O4	CC(=O)N(CCCC[C@@H](C(=O)O)N)O	L-alpha-amino acids	148.5958846
Thyrotropin-releasing hormone|C03958	363.1775534	-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	183.0895857
Thyrotropin-releasing hormone|C03958	345.1669534	-1	[M+H-H2O]+	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	180.3583427
Thyrotropin-releasing hormone|C03958	385.1595534	-1	[M+Na]+	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	186.3298303
Thyrotropin-releasing hormone|C03958	380.2041534	-1	[M+NH4]+	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	185.6083704
erythro-3-Hydroxy-Ls-aspartate|C03961	150.0397224	-1	[M+H]+	YYLQUHNPNCGKJQ-NHYDCYSISA-N	C4H7NO5	[C@H]([C@H](C(=O)O)O)(C(=O)O)N	Aspartic acid and derivatives	134.5864405
erythro-3-Hydroxy-Ls-aspartate|C03961	132.0291224	-1	[M+H-H2O]+	YYLQUHNPNCGKJQ-NHYDCYSISA-N	C4H7NO5	[C@H]([C@H](C(=O)O)O)(C(=O)O)N	Aspartic acid and derivatives	130.5658942
erythro-3-Hydroxy-Ls-aspartate|C03961	172.0217224	-1	[M+Na]+	YYLQUHNPNCGKJQ-NHYDCYSISA-N	C4H7NO5	[C@H]([C@H](C(=O)O)O)(C(=O)O)N	Aspartic acid and derivatives	139.4107077
erythro-3-Hydroxy-Ls-aspartate|C03961	167.0663224	-1	[M+NH4]+	YYLQUHNPNCGKJQ-NHYDCYSISA-N	C4H7NO5	[C@H]([C@H](C(=O)O)O)(C(=O)O)N	Aspartic acid and derivatives	138.3312034
(-)-Menthyl O-beta-D-glucoside|C03962	319.2115389	-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	179.2662161
(-)-Menthyl O-beta-D-glucoside|C03962	301.2009389	-1	[M+H-H2O]+	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	176.2760248
(-)-Menthyl O-beta-D-glucoside|C03962	341.1935389	-1	[M+Na]+	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	182.8238191
(-)-Menthyl O-beta-D-glucoside|C03962	336.2381389	-1	[M+NH4]+	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	182.0306993
Sarsasapogenin|C03963	417.3363456	-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	209.2096674
Sarsasapogenin|C03963	399.3257456	-1	[M+H-H2O]+	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	207.1429032
Sarsasapogenin|C03963	439.3183456	-1	[M+Na]+	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	211.6505789
Sarsasapogenin|C03963	434.3629456	-1	[M+NH4]+	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	211.1081761
1-Aminocyclopentanecarboxylate|C03969	130.0862787	-1	[M+H]+	NILQLFBWTXNUOE-UHFFFAOYSA-N	C6H11NO2	C1CCC(C1)(C(=O)O)N	L-alpha-amino acids	128.9815737
1-Aminocyclopentanecarboxylate|C03969	112.0756787	-1	[M+H-H2O]+	NILQLFBWTXNUOE-UHFFFAOYSA-N	C6H11NO2	C1CCC(C1)(C(=O)O)N	L-alpha-amino acids	124.4596633
1-Aminocyclopentanecarboxylate|C03969	152.0682787	-1	[M+Na]+	NILQLFBWTXNUOE-UHFFFAOYSA-N	C6H11NO2	C1CCC(C1)(C(=O)O)N	L-alpha-amino acids	134.4169377
1-Aminocyclopentanecarboxylate|C03969	147.1128787	-1	[M+NH4]+	NILQLFBWTXNUOE-UHFFFAOYSA-N	C6H11NO2	C1CCC(C1)(C(=O)O)N	L-alpha-amino acids	133.1997639
2,3,4,5-Tetrahydrodipicolinate|C03972	172.0604578	-1	[M+H]+	CXMBCXQHOXUCEO-BYPYZUCNSA-N	C7H9NO4	C1C[C@H](N=C(C1)C(=O)O)C(=O)O	Alpha amino acids and derivatives	136.8190642
2,3,4,5-Tetrahydrodipicolinate|C03972	154.0498578	-1	[M+H-H2O]+	CXMBCXQHOXUCEO-BYPYZUCNSA-N	C7H9NO4	C1C[C@H](N=C(C1)C(=O)O)C(=O)O	Alpha amino acids and derivatives	132.4663385
2,3,4,5-Tetrahydrodipicolinate|C03972	194.0424578	-1	[M+Na]+	CXMBCXQHOXUCEO-BYPYZUCNSA-N	C7H9NO4	C1C[C@H](N=C(C1)C(=O)O)C(=O)O	Alpha amino acids and derivatives	142.0447961
2,3,4,5-Tetrahydrodipicolinate|C03972	189.0870578	-1	[M+NH4]+	CXMBCXQHOXUCEO-BYPYZUCNSA-N	C7H9NO4	C1C[C@H](N=C(C1)C(=O)O)C(=O)O	Alpha amino acids and derivatives	140.8751745
Isoxanthopterin|C03975	180.0516244	-1	[M+H]+	GLKCOBIIZKYKFN-UHFFFAOYSA-N	C6H5N5O2	C1=NC2=C(NC1=O)NC(=NC2=O)N	Pterins and derivatives	137.7982762
Isoxanthopterin|C03975	162.0410244	-1	[M+H-H2O]+	GLKCOBIIZKYKFN-UHFFFAOYSA-N	C6H5N5O2	C1=NC2=C(NC1=O)NC(=NC2=O)N	Pterins and derivatives	133.3801762
Isoxanthopterin|C03975	202.0336244	-1	[M+Na]+	GLKCOBIIZKYKFN-UHFFFAOYSA-N	C6H5N5O2	C1=NC2=C(NC1=O)NC(=NC2=O)N	Pterins and derivatives	143.1032557
Isoxanthopterin|C03975	197.0782244	-1	[M+NH4]+	GLKCOBIIZKYKFN-UHFFFAOYSA-N	C6H5N5O2	C1=NC2=C(NC1=O)NC(=NC2=O)N	Pterins and derivatives	141.9158222
2-Deoxystreptamine 4-phosphate|C03980	243.074073	-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	153.8072258
2-Deoxystreptamine 4-phosphate|C03980	225.063473	-1	[M+H-H2O]+	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	150.210968
2-Deoxystreptamine 4-phosphate|C03980	265.056073	-1	[M+Na]+	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	158.1055255
2-Deoxystreptamine 4-phosphate|C03980	260.100673	-1	[M+NH4]+	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	157.145354
2-Hydroxyethylenedicarboxylate|C03981	133.0131733	-1	[M+H]+	UWYVPFMHMJIBHE-UPHRSURJSA-N	C4H4O5	C(=C(/C(=O)O)\O)\C(=O)O	Hydroxy fatty acids	130.6061835
2-Hydroxyethylenedicarboxylate|C03981	115.0025733	-1	[M+H-H2O]+	UWYVPFMHMJIBHE-UPHRSURJSA-N	C4H4O5	C(=C(/C(=O)O)\O)\C(=O)O	Hydroxy fatty acids	126.4228985
2-Hydroxyethylenedicarboxylate|C03981	154.9951733	-1	[M+Na]+	UWYVPFMHMJIBHE-UPHRSURJSA-N	C4H4O5	C(=C(/C(=O)O)\O)\C(=O)O	Hydroxy fatty acids	135.6306532
2-Hydroxyethylenedicarboxylate|C03981	150.0397733	-1	[M+NH4]+	UWYVPFMHMJIBHE-UPHRSURJSA-N	C4H4O5	C(=C(/C(=O)O)\O)\C(=O)O	Hydroxy fatty acids	134.5058701
2-Methylpropanal O-methyloxime|C03982	102.0913641	-1	[M+H]+	BWDHKWDASNPZLC-GQCTYLIASA-N	C5H11NO	CC(C)/C=N/OC	Oxime ethers	125.290848
2-Methylpropanal O-methyloxime|C03982	84.0807641	-1	[M+H-H2O]+	BWDHKWDASNPZLC-GQCTYLIASA-N	C5H11NO	CC(C)/C=N/OC	Oxime ethers	121.0107474
2-Methylpropanal O-methyloxime|C03982	124.0733641	-1	[M+Na]+	BWDHKWDASNPZLC-GQCTYLIASA-N	C5H11NO	CC(C)/C=N/OC	Oxime ethers	130.4362993
2-Methylpropanal O-methyloxime|C03982	119.1179641	-1	[M+NH4]+	BWDHKWDASNPZLC-GQCTYLIASA-N	C5H11NO	CC(C)/C=N/OC	Oxime ethers	129.2839768
Linalool|C03985	155.1430653	-1	[M+H]+	CDOSHBSSFJOMGT-UHFFFAOYSA-N	C10H18O	CC(=CCCC(C)(C=C)O)C	Acyclic monoterpenoids	136.9737196
Linalool|C03985	137.1324653	-1	[M+H-H2O]+	CDOSHBSSFJOMGT-UHFFFAOYSA-N	C10H18O	CC(=CCCC(C)(C=C)O)C	Acyclic monoterpenoids	132.9056567
Linalool|C03985	177.1250653	-1	[M+Na]+	CDOSHBSSFJOMGT-UHFFFAOYSA-N	C10H18O	CC(=CCCC(C)(C=C)O)C	Acyclic monoterpenoids	141.8571123
Linalool|C03985	172.1696653	-1	[M+NH4]+	CDOSHBSSFJOMGT-UHFFFAOYSA-N	C10H18O	CC(=CCCC(C)(C=C)O)C	Acyclic monoterpenoids	140.7641704
3-Hydroxy-4-methylanthranilate|C03986	168.0655432	-1	[M+H]+	OYZONAXDAWHDMN-UHFFFAOYSA-N	C8H9NO3	CC1=C(C(=C(C=C1)C(=O)O)N)O	Hydroxybenzoic acid derivatives	135.9117422
3-Hydroxy-4-methylanthranilate|C03986	150.0549432	-1	[M+H-H2O]+	OYZONAXDAWHDMN-UHFFFAOYSA-N	C8H9NO3	CC1=C(C(=C(C=C1)C(=O)O)N)O	Hydroxybenzoic acid derivatives	131.4984075
3-Hydroxy-4-methylanthranilate|C03986	190.0475432	-1	[M+Na]+	OYZONAXDAWHDMN-UHFFFAOYSA-N	C8H9NO3	CC1=C(C(=C(C=C1)C(=O)O)N)O	Hydroxybenzoic acid derivatives	141.2116563
3-Hydroxy-4-methylanthranilate|C03986	185.0921432	-1	[M+NH4]+	OYZONAXDAWHDMN-UHFFFAOYSA-N	C8H9NO3	CC1=C(C(=C(C=C1)C(=O)O)N)O	Hydroxybenzoic acid derivatives	140.0252933
3-Iodo-4-hydroxyphenylpyruvate|C03987	306.9462068	-1	[M+H]+	CDAHFUWPMGXLON-UHFFFAOYSA-N	C9H7IO4	C1=CC(=C(C=C1CC(=O)C(=O)O)I)O	Phenylpyruvic acid derivatives	160.4911634
3-Iodo-4-hydroxyphenylpyruvate|C03987	288.9356068	-1	[M+H-H2O]+	CDAHFUWPMGXLON-UHFFFAOYSA-N	C9H7IO4	C1=CC(=C(C=C1CC(=O)C(=O)O)I)O	Phenylpyruvic acid derivatives	156.9340122
3-Iodo-4-hydroxyphenylpyruvate|C03987	328.9282068	-1	[M+Na]+	CDAHFUWPMGXLON-UHFFFAOYSA-N	C9H7IO4	C1=CC(=C(C=C1CC(=O)C(=O)O)I)O	Phenylpyruvic acid derivatives	164.7382875
3-Iodo-4-hydroxyphenylpyruvate|C03987	323.9728068	-1	[M+NH4]+	CDAHFUWPMGXLON-UHFFFAOYSA-N	C9H7IO4	C1=CC(=C(C=C1CC(=O)C(=O)O)I)O	Phenylpyruvic acid derivatives	163.7899775
Isolychnose|C03989	667.2291587	-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	237.6291668
Isolychnose|C03989	649.2185587	-1	[M+H-H2O]+	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	237.0660338
Isolychnose|C03989	689.2111587	-1	[M+Na]+	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	238.2362217
Isolychnose|C03989	684.2557587	-1	[M+NH4]+	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	238.1070542
Lithocholic acid|C03990	377.3050455	-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	198.9336734
Lithocholic acid|C03990	359.2944455	-1	[M+H-H2O]+	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	196.6314862
Lithocholic acid|C03990	399.2870455	-1	[M+Na]+	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	201.6587166
Lithocholic acid|C03990	394.3316455	-1	[M+NH4]+	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	201.0525764
4-(beta-D-Glucosyloxy)benzoate|C03993	301.0918176	-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	169.2848872
4-(beta-D-Glucosyloxy)benzoate|C03993	283.0812176	-1	[M+H-H2O]+	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	165.9706178
4-(beta-D-Glucosyloxy)benzoate|C03993	323.0738176	-1	[M+Na]+	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	173.2365047
4-(beta-D-Glucosyloxy)benzoate|C03993	318.1184176	-1	[M+NH4]+	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	172.3547167
4-Hydroxymethylphenylhydrazine|C03994	139.086613	-1	[M+H]+	BBJOGQWGYPHPCA-UHFFFAOYSA-N	C7H10N2O	C1=CC(=CC=C1CO)NN	Phenylhydrazines	131.1621014
4-Hydroxymethylphenylhydrazine|C03994	121.076013	-1	[M+H-H2O]+	BBJOGQWGYPHPCA-UHFFFAOYSA-N	C7H10N2O	C1=CC(=CC=C1CO)NN	Phenylhydrazines	126.5660543
4-Hydroxymethylphenylhydrazine|C03994	161.068613	-1	[M+Na]+	BBJOGQWGYPHPCA-UHFFFAOYSA-N	C7H10N2O	C1=CC(=CC=C1CO)NN	Phenylhydrazines	136.6869461
4-Hydroxymethylphenylhydrazine|C03994	156.113213	-1	[M+NH4]+	BBJOGQWGYPHPCA-UHFFFAOYSA-N	C7H10N2O	C1=CC(=CC=C1CO)NN	Phenylhydrazines	135.4496977
4-Nitrophenyl-3-ketovalidamine|C03995	297.1081364	-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	167.962857
4-Nitrophenyl-3-ketovalidamine|C03995	279.0975364	-1	[M+H-H2O]+	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	164.7297223
4-Nitrophenyl-3-ketovalidamine|C03995	319.0901364	-1	[M+Na]+	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	171.8159591
4-Nitrophenyl-3-ketovalidamine|C03995	314.1347364	-1	[M+NH4]+	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	170.9563293
5'-O-beta-D-Glucosylpyridoxine|C03996	332.1340168	-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	176.8741473
5'-O-beta-D-Glucosylpyridoxine|C03996	314.1234168	-1	[M+H-H2O]+	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	173.8045256
5'-O-beta-D-Glucosylpyridoxine|C03996	354.1160168	-1	[M+Na]+	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	180.5267169
5'-O-beta-D-Glucosylpyridoxine|C03996	349.1606168	-1	[M+NH4]+	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	179.7123795
5-Hydroxymethyldeoxycytidylate|C03997	338.0748012	-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	172.4277141
5-Hydroxymethyldeoxycytidylate|C03997	320.0642012	-1	[M+H-H2O]+	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	169.4311522
5-Hydroxymethyldeoxycytidylate|C03997	360.0568012	-1	[M+Na]+	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	175.9910722
5-Hydroxymethyldeoxycytidylate|C03997	355.1014012	-1	[M+NH4]+	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	175.1968481
7-Methylguanosine 5'-phosphate|C03998	379.0887743	-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	180.5537214
7-Methylguanosine 5'-phosphate|C03998	361.0781743	-1	[M+H-H2O]+	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	177.841986
7-Methylguanosine 5'-phosphate|C03998	401.0707743	-1	[M+Na]+	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	183.7691285
7-Methylguanosine 5'-phosphate|C03998	396.1153743	-1	[M+NH4]+	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	183.0533648
Benzyl 2-methyl-3-oxobutanoate|C04000	207.1015944	-1	[M+H]+	OKNHVWOSKITDKX-UHFFFAOYSA-N	C12H14O3	CC(C(=O)C)C(=O)OCC1=CC=CC=C1	Benzyloxycarbonyls	145.6762677
Benzyl 2-methyl-3-oxobutanoate|C04000	189.0909944	-1	[M+H-H2O]+	OKNHVWOSKITDKX-UHFFFAOYSA-N	C12H14O3	CC(C(=O)C)C(=O)OCC1=CC=CC=C1	Benzyloxycarbonyls	141.771218
Benzyl 2-methyl-3-oxobutanoate|C04000	229.0835944	-1	[M+Na]+	OKNHVWOSKITDKX-UHFFFAOYSA-N	C12H14O3	CC(C(=O)C)C(=O)OCC1=CC=CC=C1	Benzyloxycarbonyls	150.3538979
Benzyl 2-methyl-3-oxobutanoate|C04000	224.1281944	-1	[M+NH4]+	OKNHVWOSKITDKX-UHFFFAOYSA-N	C12H14O3	CC(C(=O)C)C(=O)OCC1=CC=CC=C1	Benzyloxycarbonyls	149.3079874
(Z)-But-1-ene-1,2,4-tricarboxylate|C04002	189.039388	-1	[M+H]+	BJYPZFUWWJSAKC-ARJAWSKDSA-N	C7H8O6	C(CC(=O)O)/C(=C/C(=O)O)/C(=O)O	Tricarboxylic acids and derivatives	141.0207392
(Z)-But-1-ene-1,2,4-tricarboxylate|C04002	171.028788	-1	[M+H-H2O]+	BJYPZFUWWJSAKC-ARJAWSKDSA-N	C7H8O6	C(CC(=O)O)/C(=C/C(=O)O)/C(=O)O	Tricarboxylic acids and derivatives	137.2310539
(Z)-But-1-ene-1,2,4-tricarboxylate|C04002	211.021388	-1	[M+Na]+	BJYPZFUWWJSAKC-ARJAWSKDSA-N	C7H8O6	C(CC(=O)O)/C(=C/C(=O)O)/C(=O)O	Tricarboxylic acids and derivatives	145.5608618
(Z)-But-1-ene-1,2,4-tricarboxylate|C04002	206.065988	-1	[M+NH4]+	BJYPZFUWWJSAKC-ARJAWSKDSA-N	C7H8O6	C(CC(=O)O)/C(=C/C(=O)O)/C(=O)O	Tricarboxylic acids and derivatives	144.5456328
Flavanone 7-O-beta-D-glucoside|C04007	403.1387678	-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	196.8201686
Flavanone 7-O-beta-D-glucoside|C04007	385.1281678	-1	[M+H-H2O]+	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	194.1625831
Flavanone 7-O-beta-D-glucoside|C04007	425.1207678	-1	[M+Na]+	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	199.9700349
Flavanone 7-O-beta-D-glucoside|C04007	420.1653678	-1	[M+NH4]+	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	199.2689904
N-Acetyl-4-O-acetylneuraminate|C04015	352.123846	-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	178.6266943
N-Acetyl-4-O-acetylneuraminate|C04015	334.113246	-1	[M+H-H2O]+	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	175.7801484
N-Acetyl-4-O-acetylneuraminate|C04015	374.105846	-1	[M+Na]+	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	182.0082711
N-Acetyl-4-O-acetylneuraminate|C04015	369.150446	-1	[M+NH4]+	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	181.2548956
N-Acetyl-7-O-acetylneuraminate|C04016	352.123846	-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	178.5541381
N-Acetyl-7-O-acetylneuraminate|C04016	334.113246	-1	[M+H-H2O]+	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	175.6897574
N-Acetyl-7-O-acetylneuraminate|C04016	374.105846	-1	[M+Na]+	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	181.9574531
N-Acetyl-7-O-acetylneuraminate|C04016	369.150446	-1	[M+NH4]+	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	181.1991803
N-Acetyl-9-O-acetylneuraminate|C04017	352.123846	-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	178.7033221
N-Acetyl-9-O-acetylneuraminate|C04017	334.113246	-1	[M+H-H2O]+	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	175.8755334
N-Acetyl-9-O-acetylneuraminate|C04017	374.105846	-1	[M+Na]+	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	182.0620658
N-Acetyl-9-O-acetylneuraminate|C04017	369.150446	-1	[M+NH4]+	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	181.3138315
D-Lysopine|C04020	219.1339572	-1	[M+H]+	ZZYYVZYAZCMNPG-RQJHMYQMSA-N	C9H18N2O4	C[C@H](C(=O)O)N[C@@H](CCCCN)C(=O)O	Alanine and derivatives	149.9273982
D-Lysopine|C04020	201.1233572	-1	[M+H-H2O]+	ZZYYVZYAZCMNPG-RQJHMYQMSA-N	C9H18N2O4	C[C@H](C(=O)O)N[C@@H](CCCCN)C(=O)O	Alanine and derivatives	146.4930422
D-Lysopine|C04020	241.1159572	-1	[M+Na]+	ZZYYVZYAZCMNPG-RQJHMYQMSA-N	C9H18N2O4	C[C@H](C(=O)O)N[C@@H](CCCCN)C(=O)O	Alanine and derivatives	154.0322977
D-Lysopine|C04020	236.1605572	-1	[M+NH4]+	ZZYYVZYAZCMNPG-RQJHMYQMSA-N	C9H18N2O4	C[C@H](C(=O)O)N[C@@H](CCCCN)C(=O)O	Alanine and derivatives	153.1153195
S,S-Dimethyl-beta-propiothetin|C04022	135.0474506	-1	[M+H]+	DFPOZTRSOAQFIK-UHFFFAOYSA-N	C5H10O2S	C[S+](C)CCC(=O)[O-]	Carboxylic acid salts	125.9276677
S,S-Dimethyl-beta-propiothetin|C04022	117.0368506	-1	[M+H-H2O]+	DFPOZTRSOAQFIK-UHFFFAOYSA-N	C5H10O2S	C[S+](C)CCC(=O)[O-]	Carboxylic acid salts	122.0227437
S,S-Dimethyl-beta-propiothetin|C04022	157.0294506	-1	[M+Na]+	DFPOZTRSOAQFIK-UHFFFAOYSA-N	C5H10O2S	C[S+](C)CCC(=O)[O-]	Carboxylic acid salts	130.6131704
S,S-Dimethyl-beta-propiothetin|C04022	152.0740506	-1	[M+NH4]+	DFPOZTRSOAQFIK-UHFFFAOYSA-N	C5H10O2S	C[S+](C)CCC(=O)[O-]	Carboxylic acid salts	129.5647205
Vitexin 2''-O-beta-D-glucoside|C04024	595.1657705	-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	233.8644484
Vitexin 2''-O-beta-D-glucoside|C04024	577.1551705	-1	[M+H-H2O]+	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	232.3965106
Vitexin 2''-O-beta-D-glucoside|C04024	617.1477705	-1	[M+Na]+	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	235.5680118
Vitexin 2''-O-beta-D-glucoside|C04024	612.1923705	-1	[M+NH4]+	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	235.1924281
(2,3-Dihydroxybenzoyl)adenylate|C04030	484.0864286	-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	204.5847192
(2,3-Dihydroxybenzoyl)adenylate|C04030	466.0758286	-1	[M+H-H2O]+	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	202.591406
(2,3-Dihydroxybenzoyl)adenylate|C04030	506.0684286	-1	[M+Na]+	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	206.9239023
(2,3-Dihydroxybenzoyl)adenylate|C04030	501.1130286	-1	[M+NH4]+	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	206.4055855
1,3,6,8-Naphthalenetetrol|C04033	193.0495588	-1	[M+H]+	BCMKHWMDTMUUSI-UHFFFAOYSA-N	C10H8O4	C1=C2C=C(C=C(C2=C(C=C1O)O)O)O	Naphthols and derivatives	140.9994119
1,3,6,8-Naphthalenetetrol|C04033	175.0389588	-1	[M+H-H2O]+	BCMKHWMDTMUUSI-UHFFFAOYSA-N	C10H8O4	C1=C2C=C(C=C(C2=C(C=C1O)O)O)O	Naphthols and derivatives	136.6463381
1,3,6,8-Naphthalenetetrol|C04033	215.0315588	-1	[M+Na]+	BCMKHWMDTMUUSI-UHFFFAOYSA-N	C10H8O4	C1=C2C=C(C=C(C2=C(C=C1O)O)O)O	Naphthols and derivatives	146.223919
1,3,6,8-Naphthalenetetrol|C04033	210.0761588	-1	[M+NH4]+	BCMKHWMDTMUUSI-UHFFFAOYSA-N	C10H8O4	C1=C2C=C(C=C(C2=C(C=C1O)O)O)O	Naphthols and derivatives	145.0547302
1-Palmitoylglycerol 3-phosphate|C04036	411.2506405	-1	[M+H]+	YNDYKPRNFWPPFU-UHFFFAOYSA-N	C19H39O7P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)O	1-acylglycerol-3-phosphates	205.8760551
1-Palmitoylglycerol 3-phosphate|C04036	393.2400405	-1	[M+H-H2O]+	YNDYKPRNFWPPFU-UHFFFAOYSA-N	C19H39O7P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)O	1-acylglycerol-3-phosphates	203.7714037
1-Palmitoylglycerol 3-phosphate|C04036	433.2326405	-1	[M+Na]+	YNDYKPRNFWPPFU-UHFFFAOYSA-N	C19H39O7P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)O	1-acylglycerol-3-phosphates	208.3605864
1-Palmitoylglycerol 3-phosphate|C04036	428.2772405	-1	[M+NH4]+	YNDYKPRNFWPPFU-UHFFFAOYSA-N	C19H39O7P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)O	1-acylglycerol-3-phosphates	207.8086033
1-Phospho-alpha-D-galacturonate|C04037	275.0162833	-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	158.8818034
1-Phospho-alpha-D-galacturonate|C04037	257.0056833	-1	[M+H-H2O]+	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	155.3277673
1-Phospho-alpha-D-galacturonate|C04037	296.9982833	-1	[M+Na]+	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	163.1271351
1-Phospho-alpha-D-galacturonate|C04037	292.0428833	-1	[M+NH4]+	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	162.1790386
2,3-Dihydroxy-3-methylbutanoate|C04039	135.0652089	-1	[M+H]+	JTEYKUFKXGDTEU-UHFFFAOYSA-N	C5H10O4	CC(C)(C(C(=O)O)O)O	Hydroxy fatty acids	131.8020313
2,3-Dihydroxy-3-methylbutanoate|C04039	117.0546089	-1	[M+H-H2O]+	JTEYKUFKXGDTEU-UHFFFAOYSA-N	C5H10O4	CC(C)(C(C(=O)O)O)O	Hydroxy fatty acids	127.7540887
2,3-Dihydroxy-3-methylbutanoate|C04039	157.0472089	-1	[M+Na]+	JTEYKUFKXGDTEU-UHFFFAOYSA-N	C5H10O4	CC(C)(C(C(=O)O)O)O	Hydroxy fatty acids	136.6609591
2,3-Dihydroxy-3-methylbutanoate|C04039	152.0918089	-1	[M+NH4]+	JTEYKUFKXGDTEU-UHFFFAOYSA-N	C5H10O4	CC(C)(C(C(=O)O)O)O	Hydroxy fatty acids	135.5735254
20alpha-Hydroxy-4-pregnen-3-one|C04042	317.2475305	-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	182.4527218
20alpha-Hydroxy-4-pregnen-3-one|C04042	299.2369305	-1	[M+H-H2O]+	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	179.5304546
20alpha-Hydroxy-4-pregnen-3-one|C04042	339.2295305	-1	[M+Na]+	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	185.9314997
20alpha-Hydroxy-4-pregnen-3-one|C04042	334.2741305	-1	[M+NH4]+	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	185.1557567
3,4-Dihydroxyphenylacetaldehyde|C04043	153.0546442	-1	[M+H]+	IADQVXRMSNIUEL-UHFFFAOYSA-N	C8H8O3	C1=CC(=C(C=C1CC=O)O)O	Phenylacetaldehydes	132.7343162
3,4-Dihydroxyphenylacetaldehyde|C04043	135.0440442	-1	[M+H-H2O]+	IADQVXRMSNIUEL-UHFFFAOYSA-N	C8H8O3	C1=CC(=C(C=C1CC=O)O)O	Phenylacetaldehydes	128.2300286
3,4-Dihydroxyphenylacetaldehyde|C04043	175.0366442	-1	[M+Na]+	IADQVXRMSNIUEL-UHFFFAOYSA-N	C8H8O3	C1=CC(=C(C=C1CC=O)O)O	Phenylacetaldehydes	138.1462193
3,4-Dihydroxyphenylacetaldehyde|C04043	170.0812442	-1	[M+NH4]+	IADQVXRMSNIUEL-UHFFFAOYSA-N	C8H8O3	C1=CC(=C(C=C1CC=O)O)O	Phenylacetaldehydes	136.9345195
3-(2,3-Dihydroxyphenyl)propanoate|C04044	183.0652089	-1	[M+H]+	QZDSXQJWBGMRLU-UHFFFAOYSA-N	C9H10O4	C1=CC(=C(C(=C1)O)O)CCC(=O)O	Phenylpropanoic acids	139.6577264
3-(2,3-Dihydroxyphenyl)propanoate|C04044	165.0546089	-1	[M+H-H2O]+	QZDSXQJWBGMRLU-UHFFFAOYSA-N	C9H10O4	C1=CC(=C(C(=C1)O)O)CCC(=O)O	Phenylpropanoic acids	135.4246725
3-(2,3-Dihydroxyphenyl)propanoate|C04044	205.0472089	-1	[M+Na]+	QZDSXQJWBGMRLU-UHFFFAOYSA-N	C9H10O4	C1=CC(=C(C(=C1)O)O)CCC(=O)O	Phenylpropanoic acids	144.7366535
3-(2,3-Dihydroxyphenyl)propanoate|C04044	200.0918089	-1	[M+NH4]+	QZDSXQJWBGMRLU-UHFFFAOYSA-N	C9H10O4	C1=CC(=C(C(=C1)O)O)CCC(=O)O	Phenylpropanoic acids	143.6001943
3-(3,4-Dihydroxyphenyl)pyruvate|C04045	197.0444734	-1	[M+H]+	LQQFFJFGLSKYIR-UHFFFAOYSA-N	C9H8O5	C1=CC(=C(C=C1CC(=O)C(=O)O)O)O	Phenylpyruvic acid derivatives	141.8235022
3-(3,4-Dihydroxyphenyl)pyruvate|C04045	179.0338734	-1	[M+H-H2O]+	LQQFFJFGLSKYIR-UHFFFAOYSA-N	C9H8O5	C1=CC(=C(C=C1CC(=O)C(=O)O)O)O	Phenylpyruvic acid derivatives	137.692519
3-(3,4-Dihydroxyphenyl)pyruvate|C04045	219.0264734	-1	[M+Na]+	LQQFFJFGLSKYIR-UHFFFAOYSA-N	C9H8O5	C1=CC(=C(C=C1CC(=O)C(=O)O)O)O	Phenylpyruvic acid derivatives	146.7771006
3-(3,4-Dihydroxyphenyl)pyruvate|C04045	214.0710734	-1	[M+NH4]+	LQQFFJFGLSKYIR-UHFFFAOYSA-N	C9H8O5	C1=CC(=C(C=C1CC(=O)C(=O)O)O)O	Phenylpyruvic acid derivatives	145.6689633
3-Hydroxy-2-methylpropanoyl-CoA|C04047	854.1592887	-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	256.9853596
3-Hydroxy-2-methylpropanoyl-CoA|C04047	836.1486887	-1	[M+H-H2O]+	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	257.3875943
3-Hydroxy-2-methylpropanoyl-CoA|C04047	876.1412887	-1	[M+Na]+	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	256.4306009
3-Hydroxy-2-methylpropanoyl-CoA|C04047	871.1858887	-1	[M+NH4]+	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	256.5617411
4-Hydroxy-4-methyl-2-oxoadipate|C04049	191.0550381	-1	[M+H]+	VSMPEEWSBJTSLD-UHFFFAOYSA-N	C7H10O6	CC(CC(=O)C(=O)O)(CC(=O)O)O	Medium-chain keto acids and derivatives	141.5433527
4-Hydroxy-4-methyl-2-oxoadipate|C04049	173.0444381	-1	[M+H-H2O]+	VSMPEEWSBJTSLD-UHFFFAOYSA-N	C7H10O6	CC(CC(=O)C(=O)O)(CC(=O)O)O	Medium-chain keto acids and derivatives	137.7831515
4-Hydroxy-4-methyl-2-oxoadipate|C04049	213.0370381	-1	[M+Na]+	VSMPEEWSBJTSLD-UHFFFAOYSA-N	C7H10O6	CC(CC(=O)C(=O)O)(CC(=O)O)O	Medium-chain keto acids and derivatives	146.04736
4-Hydroxy-4-methyl-2-oxoadipate|C04049	208.0816381	-1	[M+NH4]+	VSMPEEWSBJTSLD-UHFFFAOYSA-N	C7H10O6	CC(CC(=O)C(=O)O)(CC(=O)O)O	Medium-chain keto acids and derivatives	145.0402841
4-Hydroxyaminoquinoline N-oxide|C04050	177.0658776	-1	[M+H]+	KCGKBOFRVKLKOO-CSKARUKUSA-N	C9H8N2O2	C1=CC=C2C(=C1)/C(=N/O)/C=CN2O	Hydroquinolines	136.4993225
4-Hydroxyaminoquinoline N-oxide|C04050	159.0552776	-1	[M+H-H2O]+	KCGKBOFRVKLKOO-CSKARUKUSA-N	C9H8N2O2	C1=CC=C2C(=C1)/C(=N/O)/C=CN2O	Hydroquinolines	131.9217404
4-Hydroxyaminoquinoline N-oxide|C04050	199.0478776	-1	[M+Na]+	KCGKBOFRVKLKOO-CSKARUKUSA-N	C9H8N2O2	C1=CC=C2C(=C1)/C(=N/O)/C=CN2O	Hydroquinolines	141.9991095
4-Hydroxyaminoquinoline N-oxide|C04050	194.0924776	-1	[M+NH4]+	KCGKBOFRVKLKOO-CSKARUKUSA-N	C9H8N2O2	C1=CC=C2C(=C1)/C(=N/O)/C=CN2O	Hydroquinolines	140.7677484
5-Amino-4-imidazolecarboxyamide|C04051	127.0614609	-1	[M+H]+	DVNYTAVYBRSTGK-UHFFFAOYSA-N	C4H6N4O	C1=NC(=C(N1)C(=O)N)N	Aminoimidazoles	128.2088906
5-Amino-4-imidazolecarboxyamide|C04051	109.0508609	-1	[M+H-H2O]+	DVNYTAVYBRSTGK-UHFFFAOYSA-N	C4H6N4O	C1=NC(=C(N1)C(=O)N)N	Aminoimidazoles	123.5407486
5-Amino-4-imidazolecarboxyamide|C04051	149.0434609	-1	[M+Na]+	DVNYTAVYBRSTGK-UHFFFAOYSA-N	C4H6N4O	C1=NC(=C(N1)C(=O)N)N	Aminoimidazoles	133.8230783
5-Amino-4-imidazolecarboxyamide|C04051	144.0880609	-1	[M+NH4]+	DVNYTAVYBRSTGK-UHFFFAOYSA-N	C4H6N4O	C1=NC(=C(N1)C(=O)N)N	Aminoimidazoles	132.5655622
5-Carboxy-2-oxohept-3-enedioate|C04052	217.0343027	-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	146.152909
5-Carboxy-2-oxohept-3-enedioate|C04052	199.0237027	-1	[M+H-H2O]+	WHGVLEMQINVDLH-UPHRSURJSA-N	C8H8O7	C(C(/C=C\C(=O)C(=O)O)C(=O)O)C(=O)O	Tricarboxylic acids and derivatives	142.501577
5-Carboxy-2-oxohept-3-enedioate|C04052	239.0163027	-1	[M+Na]+	WHGVLEMQINVDLH-UPHRSURJSA-N	C8H8O7	C(C(/C=C\C(=O)C(=O)O)C(=O)O)C(=O)O	Tricarboxylic acids and derivatives	150.5226613
5-Carboxy-2-oxohept-3-enedioate|C04052	234.0609027	-1	[M+NH4]+	WHGVLEMQINVDLH-UPHRSURJSA-N	C8H8O7	C(C(/C=C\C(=O)C(=O)O)C(=O)O)C(=O)O	Tricarboxylic acids and derivatives	149.5459788
5-Dehydro-4-deoxy-D-glucuronate|C04053	177.039388	-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	139.0799798
5-Dehydro-4-deoxy-D-glucuronate|C04053	159.028788	-1	[M+H-H2O]+	IMUGYKFHMJLTOU-UCORVYFPSA-N	C6H8O6	C([C@@H]([C@H](C=O)O)O)C(=O)C(=O)O	Medium-chain keto acids and derivatives	135.2200003
5-Dehydro-4-deoxy-D-glucuronate|C04053	199.021388	-1	[M+Na]+	IMUGYKFHMJLTOU-UCORVYFPSA-N	C6H8O6	C([C@@H]([C@H](C=O)O)O)C(=O)C(=O)O	Medium-chain keto acids and derivatives	143.7064243
5-Dehydro-4-deoxy-D-glucuronate|C04053	194.065988	-1	[M+NH4]+	IMUGYKFHMJLTOU-UCORVYFPSA-N	C6H8O6	C([C@@H]([C@H](C=O)O)O)C(=O)C(=O)O	Medium-chain keto acids and derivatives	142.6716875
Rumenic acid|C04056	281.2475305	-1	[M+H]+	JBYXPOFIGCOSSB-GOJKSUSPSA-N	C18H32O2	CCCCCC/C=C/C=C\CCCCCCCC(=O)O	Lineolic acids and derivatives	177.3482608
Rumenic acid|C04056	263.2369305	-1	[M+H-H2O]+	JBYXPOFIGCOSSB-GOJKSUSPSA-N	C18H32O2	CCCCCC/C=C/C=C\CCCCCCCC(=O)O	Lineolic acids and derivatives	174.283878
Rumenic acid|C04056	303.2295305	-1	[M+Na]+	JBYXPOFIGCOSSB-GOJKSUSPSA-N	C18H32O2	CCCCCC/C=C/C=C\CCCCCCCC(=O)O	Lineolic acids and derivatives	181.0043828
Rumenic acid|C04056	298.2741305	-1	[M+NH4]+	JBYXPOFIGCOSSB-GOJKSUSPSA-N	C18H32O2	CCCCCC/C=C/C=C\CCCCCCCC(=O)O	Lineolic acids and derivatives	180.1882932
Bis(5'-adenosyl) pentaphosphate|C04058	917.0218959	-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	249.2456027
Bis(5'-adenosyl) pentaphosphate|C04058	899.0112959	-1	[M+H-H2O]+	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	249.7166279
Bis(5'-adenosyl) pentaphosphate|C04058	939.0038959	-1	[M+Na]+	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	248.6040956
Bis(5'-adenosyl) pentaphosphate|C04058	934.0484959	-1	[M+NH4]+	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	248.7550538
D-myo-Inositol 1,3-bisphosphate|C04062	341.0033493	-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	170.8090395
D-myo-Inositol 1,3-bisphosphate|C04062	322.9927493	-1	[M+H-H2O]+	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	167.895585
D-myo-Inositol 1,3-bisphosphate|C04062	362.9853493	-1	[M+Na]+	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	174.2710659
D-myo-Inositol 1,3-bisphosphate|C04062	358.0299493	-1	[M+NH4]+	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	173.4996736
D-myo-Inositol 3,4-bisphosphate|C04063	341.0033493	-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	170.8421906
D-myo-Inositol 3,4-bisphosphate|C04063	322.9927493	-1	[M+H-H2O]+	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	167.9099595
D-myo-Inositol 3,4-bisphosphate|C04063	362.9853493	-1	[M+Na]+	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	174.3271075
D-myo-Inositol 3,4-bisphosphate|C04063	358.0299493	-1	[M+NH4]+	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	173.5505579
Diethyl 2-methyl-3-oxosuccinate|C04067	203.0914237	-1	[M+H]+	OQOCQBJWOCRPQY-UHFFFAOYSA-N	C9H14O5	CCOC(=O)C(C)C(=O)C(=O)OCC	Beta-keto acids and derivatives	145.8193907
Diethyl 2-methyl-3-oxosuccinate|C04067	185.0808237	-1	[M+H-H2O]+	OQOCQBJWOCRPQY-UHFFFAOYSA-N	C9H14O5	CCOC(=O)C(C)C(=O)C(=O)OCC	Beta-keto acids and derivatives	142.2277172
Diethyl 2-methyl-3-oxosuccinate|C04067	225.0734237	-1	[M+Na]+	OQOCQBJWOCRPQY-UHFFFAOYSA-N	C9H14O5	CCOC(=O)C(C)C(=O)C(=O)OCC	Beta-keto acids and derivatives	150.1171415
Diethyl 2-methyl-3-oxosuccinate|C04067	220.1180237	-1	[M+NH4]+	OQOCQBJWOCRPQY-UHFFFAOYSA-N	C9H14O5	CCOC(=O)C(C)C(=O)C(=O)OCC	Beta-keto acids and derivatives	149.1566122
Flavonol 3-O-D-xylosylglucoside|C04068	533.1653766	-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	221.4886218
Flavonol 3-O-D-xylosylglucoside|C04068	515.1547766	-1	[M+H-H2O]+	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	219.7465424
Flavonol 3-O-D-xylosylglucoside|C04068	555.1473766	-1	[M+Na]+	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	223.5240286
Flavonol 3-O-D-xylosylglucoside|C04068	550.1919766	-1	[M+NH4]+	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	223.07391
Flavonol 3-O-D-xylosylglycoside|C04069	533.1653766	-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	221.2373364
Flavonol 3-O-D-xylosylglycoside|C04069	515.1547766	-1	[M+H-H2O]+	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	219.4705165
Flavonol 3-O-D-xylosylglycoside|C04069	555.1473766	-1	[M+Na]+	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	223.3027374
Flavonol 3-O-D-xylosylglycoside|C04069	550.1919766	-1	[M+NH4]+	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	222.845877
Gibberellin 2-O-beta-D-glucoside|C04070	509.2017621	-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	213.8827128
Gibberellin 2-O-beta-D-glucoside|C04070	491.1911621	-1	[M+H-H2O]+	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	212.3579941
Gibberellin 2-O-beta-D-glucoside|C04070	531.1837621	-1	[M+Na]+	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	215.6561079
Gibberellin 2-O-beta-D-glucoside|C04070	526.2283621	-1	[M+NH4]+	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	215.2647374
Guanidinoethyl methyl phosphate|C04071	198.0638426	-1	[M+H]+	PTALSLHNZQRENZ-UHFFFAOYSA-N	C4H12N3O4P	COP(=O)(O)OCCN=C(N)N	Dialkyl phosphates	143.7403881
Guanidinoethyl methyl phosphate|C04071	180.0532426	-1	[M+H-H2O]+	PTALSLHNZQRENZ-UHFFFAOYSA-N	C4H12N3O4P	COP(=O)(O)OCCN=C(N)N	Dialkyl phosphates	140.1287711
Guanidinoethyl methyl phosphate|C04071	220.0458426	-1	[M+Na]+	PTALSLHNZQRENZ-UHFFFAOYSA-N	C4H12N3O4P	COP(=O)(O)OCCN=C(N)N	Dialkyl phosphates	148.0627415
Guanidinoethyl methyl phosphate|C04071	215.0904426	-1	[M+NH4]+	PTALSLHNZQRENZ-UHFFFAOYSA-N	C4H12N3O4P	COP(=O)(O)OCCN=C(N)N	Dialkyl phosphates	147.096642
Isoflavone 7-O-beta-D-glucoside|C04074	401.1231178	-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	194.8871523
Isoflavone 7-O-beta-D-glucoside|C04074	383.1125178	-1	[M+H-H2O]+	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	192.1956862
Isoflavone 7-O-beta-D-glucoside|C04074	423.1051178	-1	[M+Na]+	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	198.0780207
Isoflavone 7-O-beta-D-glucoside|C04074	418.1497178	-1	[M+NH4]+	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	197.3677675
2-Amino-4-chloro-4-pentenoic acid|C04075	150.0316562	-1	[M+H]+	WLZNZXQYFWOBGU-BYPYZUCNSA-N	C5H8ClNO2	C=C(C[C@@H](C(=O)O)N)Cl	L-alpha-amino acids	134.1761152
2-Amino-4-chloro-4-pentenoic acid|C04075	132.0210562	-1	[M+H-H2O]+	WLZNZXQYFWOBGU-BYPYZUCNSA-N	C5H8ClNO2	C=C(C[C@@H](C(=O)O)N)Cl	L-alpha-amino acids	130.1400609
2-Amino-4-chloro-4-pentenoic acid|C04075	172.0136562	-1	[M+Na]+	WLZNZXQYFWOBGU-BYPYZUCNSA-N	C5H8ClNO2	C=C(C[C@@H](C(=O)O)N)Cl	L-alpha-amino acids	139.0194745
2-Amino-4-chloro-4-pentenoic acid|C04075	167.0582562	-1	[M+NH4]+	WLZNZXQYFWOBGU-BYPYZUCNSA-N	C5H8ClNO2	C=C(C[C@@H](C(=O)O)N)Cl	L-alpha-amino acids	137.9356508
L-2-Aminoadipate 6-semialdehyde|C04076	146.0811933	-1	[M+H]+	GFXYTQPNNXGICT-YFKPBYRVSA-N	C6H11NO3	C(CC=O)C[C@@H](C(=O)O)N	Alpha amino acids	133.6009304
L-2-Aminoadipate 6-semialdehyde|C04076	128.0705933	-1	[M+H-H2O]+	GFXYTQPNNXGICT-YFKPBYRVSA-N	C6H11NO3	C(CC=O)C[C@@H](C(=O)O)N	Alpha amino acids	129.5928153
L-2-Aminoadipate 6-semialdehyde|C04076	168.0631933	-1	[M+Na]+	GFXYTQPNNXGICT-YFKPBYRVSA-N	C6H11NO3	C(CC=O)C[C@@H](C(=O)O)N	Alpha amino acids	138.4103965
L-2-Aminoadipate 6-semialdehyde|C04076	163.1077933	-1	[M+NH4]+	GFXYTQPNNXGICT-YFKPBYRVSA-N	C6H11NO3	C(CC=O)C[C@@H](C(=O)O)N	Alpha amino acids	137.334193
Methylmethionine sulfonium salt|C04078	200.0506775	-1	[M+H]+	MYGVPKMVGSXPCQ-JEDNCBNOSA-N	C6H14ClNO2S	C[S+](C)CC[C@@H](C(=O)O)N.[Cl-]	Methionine and derivatives	144.4552135
Methylmethionine sulfonium salt|C04078	182.0400775	-1	[M+H-H2O]+	MYGVPKMVGSXPCQ-JEDNCBNOSA-N	C6H14ClNO2S	C[S+](C)CC[C@@H](C(=O)O)N.[Cl-]	Methionine and derivatives	141.377032
Methylmethionine sulfonium salt|C04078	222.0326775	-1	[M+Na]+	MYGVPKMVGSXPCQ-JEDNCBNOSA-N	C6H14ClNO2S	C[S+](C)CC[C@@H](C(=O)O)N.[Cl-]	Methionine and derivatives	148.1302383
Methylmethionine sulfonium salt|C04078	217.0772775	-1	[M+NH4]+	MYGVPKMVGSXPCQ-JEDNCBNOSA-N	C6H14ClNO2S	C[S+](C)CC[C@@H](C(=O)O)N.[Cl-]	Methionine and derivatives	147.3096971
N-((R)-Pantothenoyl)-L-cysteine|C04079	323.1271576	-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	170.7885231
N-((R)-Pantothenoyl)-L-cysteine|C04079	305.1165576	-1	[M+H-H2O]+	QSYCTARXWYLMOF-CBAPKCEASA-N	C12H22N2O6S	CC(C)(CO)[C@H](C(=O)NCCC(=O)N[C@@H](CS)C(=O)O)O	Hybrid peptides	168.2436331
N-((R)-Pantothenoyl)-L-cysteine|C04079	345.1091576	-1	[M+Na]+	QSYCTARXWYLMOF-CBAPKCEASA-N	C12H22N2O6S	CC(C)(CO)[C@H](C(=O)NCCC(=O)N[C@@H](CS)C(=O)O)O	Hybrid peptides	173.8054643
N-((R)-Pantothenoyl)-L-cysteine|C04079	340.1537576	-1	[M+NH4]+	QSYCTARXWYLMOF-CBAPKCEASA-N	C12H22N2O6S	CC(C)(CO)[C@H](C(=O)NCCC(=O)N[C@@H](CS)C(=O)O)O	Hybrid peptides	173.1339458
N-Hydroxy-4-acetylaminobiphenyl|C04081	228.1019288	-1	[M+H]+	UNHSJQXRZCIATF-UHFFFAOYSA-N	C14H13NO2	CC(=O)N(C1=CC=C(C=C1)C2=CC=CC=C2)O	Biphenyls and derivatives	151.6283732
N-Hydroxy-4-acetylaminobiphenyl|C04081	210.0913288	-1	[M+H-H2O]+	UNHSJQXRZCIATF-UHFFFAOYSA-N	C14H13NO2	CC(=O)N(C1=CC=C(C=C1)C2=CC=CC=C2)O	Biphenyls and derivatives	147.5416691
N-Hydroxy-4-acetylaminobiphenyl|C04081	250.0839288	-1	[M+Na]+	UNHSJQXRZCIATF-UHFFFAOYSA-N	C14H13NO2	CC(=O)N(C1=CC=C(C=C1)C2=CC=CC=C2)O	Biphenyls and derivatives	156.5259265
N-Hydroxy-4-acetylaminobiphenyl|C04081	245.1285288	-1	[M+NH4]+	UNHSJQXRZCIATF-UHFFFAOYSA-N	C14H13NO2	CC(=O)N(C1=CC=C(C=C1)C2=CC=CC=C2)O	Biphenyls and derivatives	155.4306121
N6-(Delta2-Isopentenyl)-adenine|C04083	204.1243955	-1	[M+H]+	HYVABZIGRDEKCD-UHFFFAOYSA-N	C10H13N5	CC(=CCNC1=NC=NC2=C1NC=N2)C	6-alkylaminopurines	145.971352
N6-(Delta2-Isopentenyl)-adenine|C04083	186.1137955	-1	[M+H-H2O]+	HYVABZIGRDEKCD-UHFFFAOYSA-N	C10H13N5	CC(=CCNC1=NC=NC2=C1NC=N2)C	6-alkylaminopurines	141.9529816
N6-(Delta2-Isopentenyl)-adenine|C04083	226.1063955	-1	[M+Na]+	HYVABZIGRDEKCD-UHFFFAOYSA-N	C10H13N5	CC(=CCNC1=NC=NC2=C1NC=N2)C	6-alkylaminopurines	150.7869667
N6-(Delta2-Isopentenyl)-adenine|C04083	221.1509955	-1	[M+NH4]+	HYVABZIGRDEKCD-UHFFFAOYSA-N	C10H13N5	CC(=CCNC1=NC=NC2=C1NC=N2)C	6-alkylaminopurines	149.7099839
Pregna-4,9(11)-diene-3,20-dione|C04084	313.2162304	-1	[M+H]+	LCXMRSLFWMMCAS-GAYSYORFSA-N	C21H28O2	CC(=O)C1CCC2[C@@]1(CC=C3C2CCC4=CC(=O)CC[C@@]43C)C	20-oxosteroids	179.4194795
Pregna-4,9(11)-diene-3,20-dione|C04084	295.2056304	-1	[M+H-H2O]+	LCXMRSLFWMMCAS-GAYSYORFSA-N	C21H28O2	CC(=O)C1CCC2[C@@]1(CC=C3C2CCC4=CC(=O)CC[C@@]43C)C	20-oxosteroids	176.3659133
Pregna-4,9(11)-diene-3,20-dione|C04084	335.1982304	-1	[M+Na]+	LCXMRSLFWMMCAS-GAYSYORFSA-N	C21H28O2	CC(=O)C1CCC2[C@@]1(CC=C3C2CCC4=CC(=O)CC[C@@]43C)C	20-oxosteroids	183.0580385
Pregna-4,9(11)-diene-3,20-dione|C04084	330.2428304	-1	[M+NH4]+	LCXMRSLFWMMCAS-GAYSYORFSA-N	C21H28O2	CC(=O)C1CCC2[C@@]1(CC=C3C2CCC4=CC(=O)CC[C@@]43C)C	20-oxosteroids	182.246324
UDP-4-dehydro-6-deoxy-D-glucose|C04089	549.0517561	-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	211.0514109
UDP-4-dehydro-6-deoxy-D-glucose|C04089	531.0411561	-1	[M+H-H2O]+	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	209.4455895
UDP-4-dehydro-6-deoxy-D-glucose|C04089	571.0337561	-1	[M+Na]+	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	212.918794
UDP-4-dehydro-6-deoxy-D-glucose|C04089	566.0783561	-1	[M+NH4]+	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	212.506714
cis-1,2-Dihydrobenzene-1,2-diol|C04091	113.0597296	-1	[M+H]+	YDRSQRPHLBEPTP-OLQVQODUSA-N	C6H8O2	C1=C[C@H]([C@H](C=C1)O)O	1,2-diols	126.5922095
cis-1,2-Dihydrobenzene-1,2-diol|C04091	95.0491296	-1	[M+H-H2O]+	YDRSQRPHLBEPTP-OLQVQODUSA-N	C6H8O2	C1=C[C@H]([C@H](C=C1)O)O	1,2-diols	121.6954567
cis-1,2-Dihydrobenzene-1,2-diol|C04091	135.0417296	-1	[M+Na]+	YDRSQRPHLBEPTP-OLQVQODUSA-N	C6H8O2	C1=C[C@H]([C@H](C=C1)O)O	1,2-diols	132.4865853
cis-1,2-Dihydrobenzene-1,2-diol|C04091	130.0863296	-1	[M+NH4]+	YDRSQRPHLBEPTP-OLQVQODUSA-N	C6H8O2	C1=C[C@H]([C@H](C=C1)O)O	1,2-diols	131.1657997
Delta1-Piperideine-2-carboxylate|C04092	128.0706286	-1	[M+H]+	GEJXSVNGWOSZPC-UHFFFAOYSA-N	C6H9NO2	C1CCN=C(C1)C(=O)O	Tetrahydropyridines	126.3448911
Delta1-Piperideine-2-carboxylate|C04092	110.0600286	-1	[M+H-H2O]+	GEJXSVNGWOSZPC-UHFFFAOYSA-N	C6H9NO2	C1CCN=C(C1)C(=O)O	Tetrahydropyridines	121.5669518
Delta1-Piperideine-2-carboxylate|C04092	150.0526286	-1	[M+Na]+	GEJXSVNGWOSZPC-UHFFFAOYSA-N	C6H9NO2	C1CCN=C(C1)C(=O)O	Tetrahydropyridines	132.0931392
Delta1-Piperideine-2-carboxylate|C04092	145.0972286	-1	[M+NH4]+	GEJXSVNGWOSZPC-UHFFFAOYSA-N	C6H9NO2	C1CCN=C(C1)C(=O)O	Tetrahydropyridines	130.8053986
1-Linoleoylglycerophosphocholine|C04100	521.347615	-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	234.1794797
1-Linoleoylglycerophosphocholine|C04100	503.337015	-1	[M+H-H2O]+	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	232.9050285
1-Linoleoylglycerophosphocholine|C04100	543.329615	-1	[M+Na]+	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	235.660408
1-Linoleoylglycerophosphocholine|C04100	538.374215	-1	[M+NH4]+	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	235.333718
1-O,6-O-Digalloyl-beta-D-glucose|C04101	485.0926055	-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	205.1153277
1-O,6-O-Digalloyl-beta-D-glucose|C04101	467.0820055	-1	[M+H-H2O]+	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	203.1587974
1-O,6-O-Digalloyl-beta-D-glucose|C04101	507.0746055	-1	[M+Na]+	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	207.409972
1-O,6-O-Digalloyl-beta-D-glucose|C04101	502.1192055	-1	[M+NH4]+	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	206.9016607
1-Palmitoylglycerophosphocholine|C04102	497.347615	-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	232.7487207
1-Palmitoylglycerophosphocholine|C04102	479.337015	-1	[M+H-H2O]+	ASWBNKHCZGQVJV-UHFFFAOYSA-O	C24H51NO7P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O	1-acyl-sn-glycero-3-phosphocholines	231.4204732
1-Palmitoylglycerophosphocholine|C04102	519.329615	-1	[M+Na]+	ASWBNKHCZGQVJV-UHFFFAOYSA-O	C24H51NO7P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O	1-acyl-sn-glycero-3-phosphocholines	234.2935328
1-Palmitoylglycerophosphocholine|C04102	514.374215	-1	[M+NH4]+	ASWBNKHCZGQVJV-UHFFFAOYSA-O	C24H51NO7P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O	1-acyl-sn-glycero-3-phosphocholines	233.952614
13-beta-D-Glucosyloxydocosanoate|C04103	519.3891691	-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	243.1139394
13-beta-D-Glucosyloxydocosanoate|C04103	501.3785691	-1	[M+H-H2O]+	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	241.6973691
13-beta-D-Glucosyloxydocosanoate|C04103	541.3711691	-1	[M+Na]+	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	244.7657231
13-beta-D-Glucosyloxydocosanoate|C04103	536.4157691	-1	[M+NH4]+	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	244.4007699
2,3-Dihydroxy-3-methylpentanoate|C04104	149.080859	-1	[M+H]+	PDGXJDXVGMHUIR-UHFFFAOYSA-N	C6H12O4	CCC(C)(C(C(=O)O)O)O	Hydroxy fatty acids	135.1094404
2,3-Dihydroxy-3-methylpentanoate|C04104	131.070259	-1	[M+H-H2O]+	PDGXJDXVGMHUIR-UHFFFAOYSA-N	C6H12O4	CCC(C)(C(C(=O)O)O)O	Hydroxy fatty acids	131.0818603
2,3-Dihydroxy-3-methylpentanoate|C04104	171.062859	-1	[M+Na]+	PDGXJDXVGMHUIR-UHFFFAOYSA-N	C6H12O4	CCC(C)(C(C(=O)O)O)O	Hydroxy fatty acids	139.9423638
2,3-Dihydroxy-3-methylpentanoate|C04104	166.107459	-1	[M+NH4]+	PDGXJDXVGMHUIR-UHFFFAOYSA-N	C6H12O4	CCC(C)(C(C(=O)O)O)O	Hydroxy fatty acids	138.8609012
2,5-Dihydro-5-oxofuran-2-acetate|C04105	143.0339087	-1	[M+H]+	HPEKPJGPWNSAAV-UHFFFAOYSA-N	C6H6O4	C1=CC(=O)OC1CC(=O)O	Butenolides	130.4800116
2,5-Dihydro-5-oxofuran-2-acetate|C04105	125.0233087	-1	[M+H-H2O]+	HPEKPJGPWNSAAV-UHFFFAOYSA-N	C6H6O4	C1=CC(=O)OC1CC(=O)O	Butenolides	125.9024681
2,5-Dihydro-5-oxofuran-2-acetate|C04105	165.0159087	-1	[M+Na]+	HPEKPJGPWNSAAV-UHFFFAOYSA-N	C6H6O4	C1=CC(=O)OC1CC(=O)O	Butenolides	135.9823013
2,5-Dihydro-5-oxofuran-2-acetate|C04105	160.0605087	-1	[M+NH4]+	HPEKPJGPWNSAAV-UHFFFAOYSA-N	C6H6O4	C1=CC(=O)OC1CC(=O)O	Butenolides	134.7501341
2-(Hydroxymethyl)-4-oxobutanoate|C04106	133.0495588	-1	[M+H]+	QZXWGGGNYORFOK-UHFFFAOYSA-N	C5H8O4	C(C=O)C(CO)C(=O)O	Hydroxy fatty acids	131.0232496
2-(Hydroxymethyl)-4-oxobutanoate|C04106	115.0389588	-1	[M+H-H2O]+	QZXWGGGNYORFOK-UHFFFAOYSA-N	C5H8O4	C(C=O)C(CO)C(=O)O	Hydroxy fatty acids	126.9217057
2-(Hydroxymethyl)-4-oxobutanoate|C04106	155.0315588	-1	[M+Na]+	QZXWGGGNYORFOK-UHFFFAOYSA-N	C5H8O4	C(C=O)C(CO)C(=O)O	Hydroxy fatty acids	135.9478046
2-(Hydroxymethyl)-4-oxobutanoate|C04106	150.0761588	-1	[M+NH4]+	QZXWGGGNYORFOK-UHFFFAOYSA-N	C5H8O4	C(C=O)C(CO)C(=O)O	Hydroxy fatty acids	134.845558
20-Hydroxy-3-oxopregn-4-en-21-al|C04108	331.2267951	-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	184.9106227
20-Hydroxy-3-oxopregn-4-en-21-al|C04108	313.2161951	-1	[M+H-H2O]+	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	182.0937149
20-Hydroxy-3-oxopregn-4-en-21-al|C04108	353.2087951	-1	[M+Na]+	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	188.2596874
20-Hydroxy-3-oxopregn-4-en-21-al|C04108	348.2533951	-1	[M+NH4]+	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	187.5132902
Gossypetin|C04109	319.0448674	-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	171.3079941
Gossypetin|C04109	301.0342674	-1	[M+H-H2O]+	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	167.7286637
Gossypetin|C04109	341.0268674	-1	[M+Na]+	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	175.5825381
Gossypetin|C04109	336.0714674	-1	[M+NH4]+	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	174.6280122
3,5-Dihydroxy-1,4-naphthoquinone|C04110	191.0339087	-1	[M+H]+	IIHDTJRXBMXFDL-UHFFFAOYSA-N	C10H6O4	C1=CC2=C(C(=C1)O)C(=O)C(=O)C=C2O	Naphthoquinones	140.2604724
3,5-Dihydroxy-1,4-naphthoquinone|C04110	173.0233087	-1	[M+H-H2O]+	IIHDTJRXBMXFDL-UHFFFAOYSA-N	C10H6O4	C1=CC2=C(C(=C1)O)C(=O)C(=O)C=C2O	Naphthoquinones	135.8996265
3,5-Dihydroxy-1,4-naphthoquinone|C04110	213.0159087	-1	[M+Na]+	IIHDTJRXBMXFDL-UHFFFAOYSA-N	C10H6O4	C1=CC2=C(C(=C1)O)C(=O)C(=O)C=C2O	Naphthoquinones	145.4946478
3,5-Dihydroxy-1,4-naphthoquinone|C04110	208.0605087	-1	[M+NH4]+	IIHDTJRXBMXFDL-UHFFFAOYSA-N	C10H6O4	C1=CC2=C(C(=C1)O)C(=O)C(=O)C=C2O	Naphthoquinones	144.3232624
3-(Phosphoacetylamido)-L-alanine|C04111	243.0376874	-1	[M+H]+	JSJJKZQTMZKNCS-VKHMYHEASA-N	C5H11N2O7P	C([C@@H](C(=O)O)N)NC(=O)COP(=O)(O)O	L-alpha-amino acids	149.8239066
3-(Phosphoacetylamido)-L-alanine|C04111	225.0270874	-1	[M+H-H2O]+	JSJJKZQTMZKNCS-VKHMYHEASA-N	C5H11N2O7P	C([C@@H](C(=O)O)N)NC(=O)COP(=O)(O)O	L-alpha-amino acids	146.4896471
3-(Phosphoacetylamido)-L-alanine|C04111	265.0196874	-1	[M+Na]+	JSJJKZQTMZKNCS-VKHMYHEASA-N	C5H11N2O7P	C([C@@H](C(=O)O)N)NC(=O)COP(=O)(O)O	L-alpha-amino acids	153.8055758
3-(Phosphoacetylamido)-L-alanine|C04111	260.0642874	-1	[M+NH4]+	JSJJKZQTMZKNCS-VKHMYHEASA-N	C5H11N2O7P	C([C@@H](C(=O)O)N)NC(=O)COP(=O)(O)O	L-alpha-amino acids	152.9164759
3-Methyl-cis,cis-hexadienedioate|C04112	157.0495588	-1	[M+H]+	LEQDZBVDPGNGMH-LDIADDGTSA-N	C7H8O4	C/C(=C/C(=O)O)/C=C\C(=O)O	Medium-chain fatty acids	134.8067237
3-Methyl-cis,cis-hexadienedioate|C04112	139.0389588	-1	[M+H-H2O]+	LEQDZBVDPGNGMH-LDIADDGTSA-N	C7H8O4	C/C(=C/C(=O)O)/C=C\C(=O)O	Medium-chain fatty acids	130.7263219
3-Methyl-cis,cis-hexadienedioate|C04112	179.0315588	-1	[M+Na]+	LEQDZBVDPGNGMH-LDIADDGTSA-N	C7H8O4	C/C(=C/C(=O)O)/C=C\C(=O)O	Medium-chain fatty acids	139.7038467
3-Methyl-cis,cis-hexadienedioate|C04112	174.0761588	-1	[M+NH4]+	LEQDZBVDPGNGMH-LDIADDGTSA-N	C7H8O4	C/C(=C/C(=O)O)/C=C\C(=O)O	Medium-chain fatty acids	138.6079379
(E)-4-(Trimethylammonio)but-2-enoate|C04114	144.1019288	-1	[M+H]+	GUYHPGUANSLONG-SNAWJCMRSA-N	C7H13NO2	C[N+](C)(C)C/C=C/C(=O)[O-]	Straight chain fatty acids	130.2420691
(E)-4-(Trimethylammonio)but-2-enoate|C04114	126.0913288	-1	[M+H-H2O]+	GUYHPGUANSLONG-SNAWJCMRSA-N	C7H13NO2	C[N+](C)(C)C/C=C/C(=O)[O-]	Straight chain fatty acids	126.3099144
(E)-4-(Trimethylammonio)but-2-enoate|C04114	166.0839288	-1	[M+Na]+	GUYHPGUANSLONG-SNAWJCMRSA-N	C7H13NO2	C[N+](C)(C)C/C=C/C(=O)[O-]	Straight chain fatty acids	134.9599365
(E)-4-(Trimethylammonio)but-2-enoate|C04114	161.1285288	-1	[M+NH4]+	GUYHPGUANSLONG-SNAWJCMRSA-N	C7H13NO2	C[N+](C)(C)C/C=C/C(=O)[O-]	Straight chain fatty acids	133.9042738
4-Carboxy-4-hydroxy-2-oxoadipate|C04115	221.0292173	-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	145.7981878
4-Carboxy-4-hydroxy-2-oxoadipate|C04115	203.0186173	-1	[M+H-H2O]+	RQMCNDRMPZBEOD-UHFFFAOYSA-N	C7H8O8	C(C(=O)C(=O)O)C(CC(=O)O)(C(=O)O)O	Tricarboxylic acids and derivatives	142.2206665
4-Carboxy-4-hydroxy-2-oxoadipate|C04115	243.0112173	-1	[M+Na]+	RQMCNDRMPZBEOD-UHFFFAOYSA-N	C7H8O8	C(C(=O)C(=O)O)C(CC(=O)O)(C(=O)O)O	Tricarboxylic acids and derivatives	150.0776097
4-Carboxy-4-hydroxy-2-oxoadipate|C04115	238.0558173	-1	[M+NH4]+	RQMCNDRMPZBEOD-UHFFFAOYSA-N	C7H8O8	C(C(=O)C(=O)O)C(CC(=O)O)(C(=O)O)O	Tricarboxylic acids and derivatives	149.1213121
Isocorypalmine|C04118	342.1700084	-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	183.5416363
Isocorypalmine|C04118	324.1594084	-1	[M+H-H2O]+	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	180.4350437
Isocorypalmine|C04118	364.1520084	-1	[M+Na]+	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	187.2412273
Isocorypalmine|C04118	359.1966084	-1	[M+NH4]+	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	186.4161072
CMP-3-deoxy-D-manno-octulosonate|C04121	544.117454	-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	213.7558826
CMP-3-deoxy-D-manno-octulosonate|C04121	526.106854	-1	[M+H-H2O]+	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	212.1947218
CMP-3-deoxy-D-manno-octulosonate|C04121	566.099454	-1	[M+Na]+	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	215.5698052
CMP-3-deoxy-D-manno-octulosonate|C04121	561.144054	-1	[M+NH4]+	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	215.1696758
D-1-Aminopropan-2-ol O-phosphate|C04122	156.0420445	-1	[M+H]+	YBOLZUJJGUZUDC-GSVOUGTGSA-N	C3H10NO4P	C[C@H](CN)OP(=O)(O)O	Phosphoethanolamines	136.4634379
D-1-Aminopropan-2-ol O-phosphate|C04122	138.0314445	-1	[M+H-H2O]+	YBOLZUJJGUZUDC-GSVOUGTGSA-N	C3H10NO4P	C[C@H](CN)OP(=O)(O)O	Phosphoethanolamines	132.4889493
D-1-Aminopropan-2-ol O-phosphate|C04122	178.0240445	-1	[M+Na]+	YBOLZUJJGUZUDC-GSVOUGTGSA-N	C3H10NO4P	C[C@H](CN)OP(=O)(O)O	Phosphoethanolamines	141.2312818
D-1-Aminopropan-2-ol O-phosphate|C04122	173.0686445	-1	[M+NH4]+	YBOLZUJJGUZUDC-GSVOUGTGSA-N	C3H10NO4P	C[C@H](CN)OP(=O)(O)O	Phosphoethanolamines	140.1645158
Methyl 2-diazoacetamidohexanoate|C04130	215.1264665	-1	[M+H]+	RTAWYPPHIMOINL-UHFFFAOYSA-O	C9H16N3O3	CCCCC(C(=O)OC)(NC(=O)C)[N+]#N	NA	148.3291786
Methyl 2-diazoacetamidohexanoate|C04130	197.1158665	-1	[M+H-H2O]+	RTAWYPPHIMOINL-UHFFFAOYSA-O	C9H16N3O3	CCCCC(C(=O)OC)(NC(=O)C)[N+]#N	NA	144.7707517
Methyl 2-diazoacetamidohexanoate|C04130	237.1084665	-1	[M+Na]+	RTAWYPPHIMOINL-UHFFFAOYSA-O	C9H16N3O3	CCCCC(C(=O)OC)(NC(=O)C)[N+]#N	NA	152.5859448
Methyl 2-diazoacetamidohexanoate|C04130	232.1530665	-1	[M+NH4]+	RTAWYPPHIMOINL-UHFFFAOYSA-O	C9H16N3O3	CCCCC(C(=O)OC)(NC(=O)C)[N+]#N	NA	151.6346919
N-Acetyl-D-glucosamine 6-sulfate|C04132	302.0540522	-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	164.5722633
N-Acetyl-D-glucosamine 6-sulfate|C04132	284.0434522	-1	[M+H-H2O]+	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	161.342116
N-Acetyl-D-glucosamine 6-sulfate|C04132	324.0360522	-1	[M+Na]+	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	168.4219274
N-Acetyl-D-glucosamine 6-sulfate|C04132	319.0806522	-1	[M+NH4]+	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	167.5630522
N-Acetyl-L-glutamate 5-phosphate|C04133	270.0373531	-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	157.1431655
N-Acetyl-L-glutamate 5-phosphate|C04133	252.0267531	-1	[M+H-H2O]+	FCVIHFVSXHOPSW-YFKPBYRVSA-N	C7H12NO8P	CC(=O)N[C@@H](CCC(=O)OP(=O)(O)O)C(=O)O	Glutamic acid and derivatives	153.9338618
N-Acetyl-L-glutamate 5-phosphate|C04133	292.0193531	-1	[M+Na]+	FCVIHFVSXHOPSW-YFKPBYRVSA-N	C7H12NO8P	CC(=O)N[C@@H](CCC(=O)OP(=O)(O)O)C(=O)O	Glutamic acid and derivatives	160.9710986
N-Acetyl-L-glutamate 5-phosphate|C04133	287.0639531	-1	[M+NH4]+	FCVIHFVSXHOPSW-YFKPBYRVSA-N	C7H12NO8P	CC(=O)N[C@@H](CCC(=O)OP(=O)(O)O)C(=O)O	Glutamic acid and derivatives	160.1167685
D-Octopine|C04137	247.1401052	-1	[M+H]+	IMXSCCDUAFEIOE-GDVGLLTNSA-N	C9H18N4O4	CC(C(=O)O)N[C@@H](CCCN=C(N)N)C(=O)O	Arginine and derivatives	155.4786302
D-Octopine|C04137	229.1295052	-1	[M+H-H2O]+	IMXSCCDUAFEIOE-GDVGLLTNSA-N	C9H18N4O4	CC(C(=O)O)N[C@@H](CCCN=C(N)N)C(=O)O	Arginine and derivatives	152.2580259
D-Octopine|C04137	269.1221052	-1	[M+Na]+	IMXSCCDUAFEIOE-GDVGLLTNSA-N	C9H18N4O4	CC(C(=O)O)N[C@@H](CCCN=C(N)N)C(=O)O	Arginine and derivatives	159.321527
D-Octopine|C04137	264.1667052	-1	[M+NH4]+	IMXSCCDUAFEIOE-GDVGLLTNSA-N	C9H18N4O4	CC(C(=O)O)N[C@@H](CCCN=C(N)N)C(=O)O	Arginine and derivatives	158.4637131
N(alpha)-gamma-L-Glutamylhistamine|C04138	241.1295405	-1	[M+H]+	BGNAGOFSEBNIJN-QMMMGPOBSA-N	C10H16N4O3	C1=C(NC=N1)CCNC(=O)CC[C@@H](C(=O)O)N	Glutamine and derivatives	152.7209606
N(alpha)-gamma-L-Glutamylhistamine|C04138	223.1189405	-1	[M+H-H2O]+	BGNAGOFSEBNIJN-QMMMGPOBSA-N	C10H16N4O3	C1=C(NC=N1)CCNC(=O)CC[C@@H](C(=O)O)N	Glutamine and derivatives	149.2813884
N(alpha)-gamma-L-Glutamylhistamine|C04138	263.1115405	-1	[M+Na]+	BGNAGOFSEBNIJN-QMMMGPOBSA-N	C10H16N4O3	C1=C(NC=N1)CCNC(=O)CC[C@@H](C(=O)O)N	Glutamine and derivatives	156.8293601
N(alpha)-gamma-L-Glutamylhistamine|C04138	258.1561405	-1	[M+NH4]+	BGNAGOFSEBNIJN-QMMMGPOBSA-N	C10H16N4O3	C1=C(NC=N1)CCNC(=O)CC[C@@H](C(=O)O)N	Glutamine and derivatives	155.9118664
Tetrahydropteroyltri-L-glutamate|C04144	704.2634679	-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	240.6959894
Tetrahydropteroyltri-L-glutamate|C04144	686.2528679	-1	[M+H-H2O]+	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	240.5761229
Tetrahydropteroyltri-L-glutamate|C04144	726.2454679	-1	[M+Na]+	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	240.7676868
Tetrahydropteroyltri-L-glutamate|C04144	721.2900679	-1	[M+NH4]+	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	240.7586531
all-trans-Nonaprenyl diphosphate|C04145	791.5139286	-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	289.6268428
all-trans-Nonaprenyl diphosphate|C04145	773.5033286	-1	[M+H-H2O]+	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	288.611238
all-trans-Nonaprenyl diphosphate|C04145	813.4959286	-1	[M+Na]+	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	290.8364874
all-trans-Nonaprenyl diphosphate|C04145	808.5405286	-1	[M+NH4]+	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	290.5666693
all-trans-Octaprenyl diphosphate|C04146	723.4513283	-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	273.2554245
all-trans-Octaprenyl diphosphate|C04146	705.4407283	-1	[M+H-H2O]+	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	272.1996692
all-trans-Octaprenyl diphosphate|C04146	745.4333283	-1	[M+Na]+	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	274.504935
all-trans-Octaprenyl diphosphate|C04146	740.4779283	-1	[M+NH4]+	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	274.2270044
Phenylacetylglutamine|C04148	265.1183071	-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	159.2745483
Phenylacetylglutamine|C04148	247.1077071	-1	[M+H-H2O]+	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	155.9687821
Phenylacetylglutamine|C04148	287.1003071	-1	[M+Na]+	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	163.218665
Phenylacetylglutamine|C04148	282.1449071	-1	[M+NH4]+	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	162.3382944
beta-D-Mannosylphosphodecaprenol|C04150	941.6630219	-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	315.0417609
beta-D-Mannosylphosphodecaprenol|C04150	923.6524219	-1	[M+H-H2O]+	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	314.8285351
beta-D-Mannosylphosphodecaprenol|C04150	963.6450219	-1	[M+Na]+	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	315.2670281
beta-D-Mannosylphosphodecaprenol|C04150	958.6896219	-1	[M+NH4]+	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	315.2195849
trans-Cinnamoyl beta-D-glucoside|C04164	311.1125531	-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	173.9088234
trans-Cinnamoyl beta-D-glucoside|C04164	293.1019531	-1	[M+H-H2O]+	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	170.5971481
trans-Cinnamoyl beta-D-glucoside|C04164	333.0945531	-1	[M+Na]+	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	177.8569549
trans-Cinnamoyl beta-D-glucoside|C04164	328.1391531	-1	[M+NH4]+	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	176.9759826
(+/-)-trans-Acenaphthene-1,2-diol|C04167	187.0753796	-1	[M+H]+	ARGFAPRYULRPAN-RYUDHWBXSA-N	C12H10O2	C1=CC2=C3C(=C1)[C@@H]([C@H](C3=CC=C2)O)O	Naphthalenes	141.5486929
(+/-)-trans-Acenaphthene-1,2-diol|C04167	169.0647796	-1	[M+H-H2O]+	ARGFAPRYULRPAN-RYUDHWBXSA-N	C12H10O2	C1=CC2=C3C(=C1)[C@@H]([C@H](C3=CC=C2)O)O	Naphthalenes	137.1909747
(+/-)-trans-Acenaphthene-1,2-diol|C04167	209.0573796	-1	[M+Na]+	ARGFAPRYULRPAN-RYUDHWBXSA-N	C12H10O2	C1=CC2=C3C(=C1)[C@@H]([C@H](C3=CC=C2)O)O	Naphthalenes	146.7795018
(+/-)-trans-Acenaphthene-1,2-diol|C04167	204.1019796	-1	[M+NH4]+	ARGFAPRYULRPAN-RYUDHWBXSA-N	C12H10O2	C1=CC2=C3C(=C1)[C@@H]([C@H](C3=CC=C2)O)O	Naphthalenes	145.6088322
13-(2-Methylcrotonoyl)oxylupanine|C04170	347.2329431	-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	187.352631
13-(2-Methylcrotonoyl)oxylupanine|C04170	329.2223431	-1	[M+H-H2O]+	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	184.5137089
13-(2-Methylcrotonoyl)oxylupanine|C04170	369.2149431	-1	[M+Na]+	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	190.7272371
13-(2-Methylcrotonoyl)oxylupanine|C04170	364.2595431	-1	[M+NH4]+	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	189.9752088
(2S,3S)-2,3-Dihydro-2,3-dihydroxybenzoate|C04171	157.0495588	-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	135.4173575
(2S,3S)-2,3-Dihydro-2,3-dihydroxybenzoate|C04171	139.0389588	-1	[M+H-H2O]+	INCSWYKICIYAHB-WDSKDSINSA-N	C7H8O4	C1=C[C@@H]([C@H](C(=C1)C(=O)O)O)O	Beta hydroxy acids and derivatives	130.9567641
(2S,3S)-2,3-Dihydro-2,3-dihydroxybenzoate|C04171	179.0315588	-1	[M+Na]+	INCSWYKICIYAHB-WDSKDSINSA-N	C7H8O4	C1=C[C@@H]([C@H](C(=C1)C(=O)O)O)O	Beta hydroxy acids and derivatives	140.7754772
(2S,3S)-2,3-Dihydro-2,3-dihydroxybenzoate|C04171	174.0761588	-1	[M+NH4]+	INCSWYKICIYAHB-WDSKDSINSA-N	C7H8O4	C1=C[C@@H]([C@H](C(=C1)C(=O)O)O)O	Beta hydroxy acids and derivatives	139.5759443
2-Deoxy-D-ribose 1,5-bisphosphate|C04175	294.9978699	-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	161.167092
2-Deoxy-D-ribose 1,5-bisphosphate|C04175	276.9872699	-1	[M+H-H2O]+	GBXLSZYXQQKEER-VPENINKCSA-N	C5H12O10P2	C1[C@@H]([C@H](O[C@@H]1OP(=O)(O)O)COP(=O)(O)O)O	Pentose phosphates	157.8501531
2-Deoxy-D-ribose 1,5-bisphosphate|C04175	316.9798699	-1	[M+Na]+	GBXLSZYXQQKEER-VPENINKCSA-N	C5H12O10P2	C1[C@@H]([C@H](O[C@@H]1OP(=O)(O)O)COP(=O)(O)O)O	Pentose phosphates	165.1228379
2-Deoxy-D-ribose 1,5-bisphosphate|C04175	312.0244699	-1	[M+NH4]+	GBXLSZYXQQKEER-VPENINKCSA-N	C5H12O10P2	C1[C@@H]([C@H](O[C@@H]1OP(=O)(O)O)COP(=O)(O)O)O	Pentose phosphates	164.2400365
Bromoxynil|C04178	275.8654379	-1	[M+H]+	UPMXNNIRAGDFEH-UHFFFAOYSA-N	C7H3Br2NO	C1=C(C=C(C(=C1Br)O)Br)C#N	Benzonitriles	150.3231016
Bromoxynil|C04178	257.8548379	-1	[M+H-H2O]+	UPMXNNIRAGDFEH-UHFFFAOYSA-N	C7H3Br2NO	C1=C(C=C(C(=C1Br)O)Br)C#N	Benzonitriles	146.4543797
Bromoxynil|C04178	297.8474379	-1	[M+Na]+	UPMXNNIRAGDFEH-UHFFFAOYSA-N	C7H3Br2NO	C1=C(C=C(C(=C1Br)O)Br)C#N	Benzonitriles	154.9516769
Bromoxynil|C04178	292.8920379	-1	[M+NH4]+	UPMXNNIRAGDFEH-UHFFFAOYSA-N	C7H3Br2NO	C1=C(C=C(C(=C1Br)O)Br)C#N	Benzonitriles	153.917272
3-Hydroxy-3-methyl-2-oxobutanoic acid|C04181	133.0495588	-1	[M+H]+	DNOPJXBPONYBLB-UHFFFAOYSA-N	C5H8O4	CC(C)(C(=O)C(=O)O)O	Short-chain keto acids and derivatives	130.2558701
3-Hydroxy-3-methyl-2-oxobutanoic acid|C04181	115.0389588	-1	[M+H-H2O]+	DNOPJXBPONYBLB-UHFFFAOYSA-N	C5H8O4	CC(C)(C(=O)C(=O)O)O	Short-chain keto acids and derivatives	126.1655987
3-Hydroxy-3-methyl-2-oxobutanoic acid|C04181	155.0315588	-1	[M+Na]+	DNOPJXBPONYBLB-UHFFFAOYSA-N	C5H8O4	CC(C)(C(=O)C(=O)O)O	Short-chain keto acids and derivatives	135.1667539
3-Hydroxy-3-methyl-2-oxobutanoic acid|C04181	150.0761588	-1	[M+NH4]+	DNOPJXBPONYBLB-UHFFFAOYSA-N	C5H8O4	CC(C)(C(=O)C(=O)O)O	Short-chain keto acids and derivatives	134.0675806
5,6-Dihydroxyindole-2-carboxylate|C04185	194.0448078	-1	[M+H]+	YFTGOBNOJKXZJC-UHFFFAOYSA-N	C9H7NO4	C1=C2C=C(NC2=CC(=C1O)O)C(=O)O	Indolecarboxylic acids and derivatives	140.8664876
5,6-Dihydroxyindole-2-carboxylate|C04185	176.0342078	-1	[M+H-H2O]+	YFTGOBNOJKXZJC-UHFFFAOYSA-N	C9H7NO4	C1=C2C=C(NC2=CC(=C1O)O)C(=O)O	Indolecarboxylic acids and derivatives	136.530482
5,6-Dihydroxyindole-2-carboxylate|C04185	216.0268078	-1	[M+Na]+	YFTGOBNOJKXZJC-UHFFFAOYSA-N	C9H7NO4	C1=C2C=C(NC2=CC(=C1O)O)C(=O)O	Indolecarboxylic acids and derivatives	146.0701251
5,6-Dihydroxyindole-2-carboxylate|C04185	211.0714078	-1	[M+NH4]+	YFTGOBNOJKXZJC-UHFFFAOYSA-N	C9H7NO4	C1=C2C=C(NC2=CC(=C1O)O)C(=O)O	Indolecarboxylic acids and derivatives	144.9056442
5-Carboxymethyl-2-hydroxymuconate|C04186	217.0343027	-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	146.6135511
5-Carboxymethyl-2-hydroxymuconate|C04186	199.0237027	-1	[M+H-H2O]+	HJIBROWPWNLWHX-AGRHYVPTSA-N	C8H8O7	C(/C(=C/C=C(\C(=O)O)/O)/C(=O)O)C(=O)O	Tricarboxylic acids and derivatives	142.9564163
5-Carboxymethyl-2-hydroxymuconate|C04186	239.0163027	-1	[M+Na]+	HJIBROWPWNLWHX-AGRHYVPTSA-N	C8H8O7	C(/C(=C/C=C(\C(=O)O)/O)/C(=O)O)C(=O)O	Tricarboxylic acids and derivatives	150.9903299
5-Carboxymethyl-2-hydroxymuconate|C04186	234.0609027	-1	[M+NH4]+	HJIBROWPWNLWHX-AGRHYVPTSA-N	C8H8O7	C(/C(=C/C=C(\C(=O)O)/O)/C(=O)O)C(=O)O	Tricarboxylic acids and derivatives	150.0120689
5-Methyldeoxycytidine diphosphate|C04187	402.0462171	-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	184.1454603
5-Methyldeoxycytidine diphosphate|C04187	384.0356171	-1	[M+H-H2O]+	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	181.6166318
5-Methyldeoxycytidine diphosphate|C04187	424.0282171	-1	[M+Na]+	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	187.137456
5-Methyldeoxycytidine diphosphate|C04187	419.0728171	-1	[M+NH4]+	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	186.4720673
S-Methyl-5-thio-D-ribose 1-phosphate|C04188	261.0192605	-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	155.9362466
S-Methyl-5-thio-D-ribose 1-phosphate|C04188	243.0086605	-1	[M+H-H2O]+	JTFITTQBRJDSTL-KVTDHHQDSA-N	C6H13O7PS	CSC[C@@H]1[C@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O	Pentoses	152.4584882
S-Methyl-5-thio-D-ribose 1-phosphate|C04188	283.0012605	-1	[M+Na]+	JTFITTQBRJDSTL-KVTDHHQDSA-N	C6H13O7PS	CSC[C@@H]1[C@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O	Pentoses	160.0895479
S-Methyl-5-thio-D-ribose 1-phosphate|C04188	278.0458605	-1	[M+NH4]+	JTFITTQBRJDSTL-KVTDHHQDSA-N	C6H13O7PS	CSC[C@@H]1[C@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O	Pentoses	159.1620949
Dihydrostreptomycin 3''-phosphate|C04191	664.2549506	-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	236.2738964
Dihydrostreptomycin 3''-phosphate|C04191	646.2443506	-1	[M+H-H2O]+	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	235.6451232
Dihydrostreptomycin 3''-phosphate|C04191	686.2369506	-1	[M+Na]+	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	236.9591344
Dihydrostreptomycin 3''-phosphate|C04191	681.2815506	-1	[M+NH4]+	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	236.8125281
Flavonol 3-O-[alpha-L-rhamnosyl-(1->6)-beta-D-glucoside]|C04194	547.1810266	-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	225.2680665
Flavonol 3-O-[alpha-L-rhamnosyl-(1->6)-beta-D-glucoside]|C04194	529.1704266	-1	[M+H-H2O]+	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	223.6465306
Flavonol 3-O-[alpha-L-rhamnosyl-(1->6)-beta-D-glucoside]|C04194	569.1630266	-1	[M+Na]+	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	227.1573081
Flavonol 3-O-[alpha-L-rhamnosyl-(1->6)-beta-D-glucoside]|C04194	564.2076266	-1	[M+NH4]+	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	226.7400443
Indole-3-acetyl-beta-1-D-glucoside|C04197	338.1234521	-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	179.6922994
Indole-3-acetyl-beta-1-D-glucoside|C04197	320.1128521	-1	[M+H-H2O]+	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	176.6427418
Indole-3-acetyl-beta-1-D-glucoside|C04197	360.1054521	-1	[M+Na]+	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	183.3203712
Indole-3-acetyl-beta-1-D-glucoside|C04197	355.1500521	-1	[M+NH4]+	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	182.5115565
Isovitexin 2''-O-beta-D-glucoside|C04199	595.1657705	-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	233.873546
Isovitexin 2''-O-beta-D-glucoside|C04199	577.1551705	-1	[M+H-H2O]+	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	232.4410882
Isovitexin 2''-O-beta-D-glucoside|C04199	617.1477705	-1	[M+Na]+	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	235.5341063
Isovitexin 2''-O-beta-D-glucoside|C04199	612.1923705	-1	[M+NH4]+	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	235.1681873
L-Tyrosine methyl ester 4-sulfate|C04201	276.0536582	-1	[M+H]+	VBDFIILFQPTRLI-VIFPVBQESA-N	C10H13NO6S	COC(=O)[C@H](CC1=CC=C(C=C1)OS(=O)(=O)O)N	Phenylalanine and derivatives	160.9021614
L-Tyrosine methyl ester 4-sulfate|C04201	258.0430582	-1	[M+H-H2O]+	VBDFIILFQPTRLI-VIFPVBQESA-N	C10H13NO6S	COC(=O)[C@H](CC1=CC=C(C=C1)OS(=O)(=O)O)N	Phenylalanine and derivatives	157.4333756
L-Tyrosine methyl ester 4-sulfate|C04201	298.0356582	-1	[M+Na]+	VBDFIILFQPTRLI-VIFPVBQESA-N	C10H13NO6S	COC(=O)[C@H](CC1=CC=C(C=C1)OS(=O)(=O)O)N	Phenylalanine and derivatives	165.0439926
L-Tyrosine methyl ester 4-sulfate|C04201	293.0802582	-1	[M+NH4]+	VBDFIILFQPTRLI-VIFPVBQESA-N	C10H13NO6S	COC(=O)[C@H](CC1=CC=C(C=C1)OS(=O)(=O)O)N	Phenylalanine and derivatives	164.1191737
N,N-Dimethyl-1,4-phenylenediamine|C04203	137.1073485	-1	[M+H]+	BZORFPDSXLZWJF-UHFFFAOYSA-N	C8H12N2	CN(C)C1=CC=C(C=C1)N	Dialkylarylamines	129.0881099
N,N-Dimethyl-1,4-phenylenediamine|C04203	119.0967485	-1	[M+H-H2O]+	BZORFPDSXLZWJF-UHFFFAOYSA-N	C8H12N2	CN(C)C1=CC=C(C=C1)N	Dialkylarylamines	124.4675001
N,N-Dimethyl-1,4-phenylenediamine|C04203	159.0893485	-1	[M+Na]+	BZORFPDSXLZWJF-UHFFFAOYSA-N	C8H12N2	CN(C)C1=CC=C(C=C1)N	Dialkylarylamines	134.6435318
N,N-Dimethyl-1,4-phenylenediamine|C04203	154.1339485	-1	[M+NH4]+	BZORFPDSXLZWJF-UHFFFAOYSA-N	C8H12N2	CN(C)C1=CC=C(C=C1)N	Dialkylarylamines	133.3993334
N-(2,3-Dihydroxybenzoyl)-L-serine|C04204	242.0659372	-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	152.7221386
N-(2,3-Dihydroxybenzoyl)-L-serine|C04204	224.0553372	-1	[M+H-H2O]+	VDTYHTVHFIIEIL-LURJTMIESA-N	C10H11NO6	C1=CC(=C(C(=C1)O)O)C(=O)N[C@@H](CO)C(=O)O	Hippuric acids	149.0757199
N-(2,3-Dihydroxybenzoyl)-L-serine|C04204	264.0479372	-1	[M+Na]+	VDTYHTVHFIIEIL-LURJTMIESA-N	C10H11NO6	C1=CC(=C(C(=C1)O)O)C(=O)N[C@@H](CO)C(=O)O	Hippuric acids	157.0821897
N-(2,3-Dihydroxybenzoyl)-L-serine|C04204	259.0925372	-1	[M+NH4]+	VDTYHTVHFIIEIL-LURJTMIESA-N	C10H11NO6	C1=CC(=C(C(=C1)O)O)C(=O)N[C@@H](CO)C(=O)O	Hippuric acids	156.1080476
N-(3,4-Dichlorophenyl)-malonamate|C04205	247.9875985	-1	[M+H]+	JEFJREKVJYACNK-UHFFFAOYSA-N	C9H7Cl2NO3	C1=CC(=C(C=C1NC(=O)CC(=O)O)Cl)Cl	Anilides	148.7743403
N-(3,4-Dichlorophenyl)-malonamate|C04205	229.9769985	-1	[M+H-H2O]+	JEFJREKVJYACNK-UHFFFAOYSA-N	C9H7Cl2NO3	C1=CC(=C(C=C1NC(=O)CC(=O)O)Cl)Cl	Anilides	145.1588754
N-(3,4-Dichlorophenyl)-malonamate|C04205	269.9695985	-1	[M+Na]+	JEFJREKVJYACNK-UHFFFAOYSA-N	C9H7Cl2NO3	C1=CC(=C(C=C1NC(=O)CC(=O)O)Cl)Cl	Anilides	153.0962687
N-(3,4-Dichlorophenyl)-malonamate|C04205	265.0141985	-1	[M+NH4]+	JEFJREKVJYACNK-UHFFFAOYSA-N	C9H7Cl2NO3	C1=CC(=C(C=C1NC(=O)CC(=O)O)Cl)Cl	Anilides	152.1307527
N-Benzoyl-4-hydroxyanthranilate|C04207	258.0761079	-1	[M+H]+	OZOUTQJDMGSCPN-UHFFFAOYSA-N	C14H11NO4	C1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)O)C(=O)O	Benzanilides	157.8057254
N-Benzoyl-4-hydroxyanthranilate|C04207	240.0655079	-1	[M+H-H2O]+	OZOUTQJDMGSCPN-UHFFFAOYSA-N	C14H11NO4	C1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)O)C(=O)O	Benzanilides	154.0369475
N-Benzoyl-4-hydroxyanthranilate|C04207	280.0581079	-1	[M+Na]+	OZOUTQJDMGSCPN-UHFFFAOYSA-N	C14H11NO4	C1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)O)C(=O)O	Benzanilides	162.3136191
N-Benzoyl-4-hydroxyanthranilate|C04207	275.1027079	-1	[M+NH4]+	OZOUTQJDMGSCPN-UHFFFAOYSA-N	C14H11NO4	C1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)O)C(=O)O	Benzanilides	161.3062937
N-Benzoyl-4-methoxyanthranilate|C04208	272.091758	-1	[M+H]+	NZSBJWOTLHVBNU-UHFFFAOYSA-N	C15H13NO4	COC1=CC(=C(C=C1)C(=O)O)NC(=O)C2=CC=CC=C2	Benzanilides	162.0399038
N-Benzoyl-4-methoxyanthranilate|C04208	254.081158	-1	[M+H-H2O]+	NZSBJWOTLHVBNU-UHFFFAOYSA-N	C15H13NO4	COC1=CC(=C(C=C1)C(=O)O)NC(=O)C2=CC=CC=C2	Benzanilides	158.3777287
N-Benzoyl-4-methoxyanthranilate|C04208	294.073758	-1	[M+Na]+	NZSBJWOTLHVBNU-UHFFFAOYSA-N	C15H13NO4	COC1=CC(=C(C=C1)C(=O)O)NC(=O)C2=CC=CC=C2	Benzanilides	166.4172298
N-Benzoyl-4-methoxyanthranilate|C04208	289.118358	-1	[M+NH4]+	NZSBJWOTLHVBNU-UHFFFAOYSA-N	C15H13NO4	COC1=CC(=C(C=C1)C(=O)O)NC(=O)C2=CC=CC=C2	Benzanilides	165.4393789
3-(Carboxycarbonylamino)-L-alanine|C04209	177.0506214	-1	[M+H]+	NEEQFPMRODQIKX-REOHCLBHSA-N	C5H8N2O5	C([C@@H](C(=O)O)N)NC(=O)C(=O)O	L-alpha-amino acids	137.9961736
3-(Carboxycarbonylamino)-L-alanine|C04209	159.0400214	-1	[M+H-H2O]+	NEEQFPMRODQIKX-REOHCLBHSA-N	C5H8N2O5	C([C@@H](C(=O)O)N)NC(=O)C(=O)O	L-alpha-amino acids	134.2306951
3-(Carboxycarbonylamino)-L-alanine|C04209	199.0326214	-1	[M+Na]+	NEEQFPMRODQIKX-REOHCLBHSA-N	C5H8N2O5	C([C@@H](C(=O)O)N)NC(=O)C(=O)O	L-alpha-amino acids	142.5074847
3-(Carboxycarbonylamino)-L-alanine|C04209	194.0772214	-1	[M+NH4]+	NEEQFPMRODQIKX-REOHCLBHSA-N	C5H8N2O5	C([C@@H](C(=O)O)N)NC(=O)C(=O)O	L-alpha-amino acids	141.4986809
N5-(L-1-Carboxyethyl)-L-ornithine|C04210	205.1183071	-1	[M+H]+	DEGCDQUOHKYOQM-WDSKDSINSA-N	C8H16N2O4	C[C@@H](C(=O)O)NCCC[C@@H](C(=O)O)N	Alanine and derivatives	146.4043248
N5-(L-1-Carboxyethyl)-L-ornithine|C04210	187.1077071	-1	[M+H-H2O]+	DEGCDQUOHKYOQM-WDSKDSINSA-N	C8H16N2O4	C[C@@H](C(=O)O)NCCC[C@@H](C(=O)O)N	Alanine and derivatives	142.8845935
N5-(L-1-Carboxyethyl)-L-ornithine|C04210	227.1003071	-1	[M+Na]+	DEGCDQUOHKYOQM-WDSKDSINSA-N	C8H16N2O4	C[C@@H](C(=O)O)NCCC[C@@H](C(=O)O)N	Alanine and derivatives	150.614034
N5-(L-1-Carboxyethyl)-L-ornithine|C04210	222.1449071	-1	[M+NH4]+	DEGCDQUOHKYOQM-WDSKDSINSA-N	C8H16N2O4	C[C@@H](C(=O)O)NCCC[C@@H](C(=O)O)N	Alanine and derivatives	149.673373
N(6)-[(Indol-3-yl)acetyl]-L-lysine|C04211	304.1655917	-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	170.0368402
N(6)-[(Indol-3-yl)acetyl]-L-lysine|C04211	286.1549917	-1	[M+H-H2O]+	FKIGOUKDKBOZID-ZDUSSCGKSA-N	C16H21N3O3	C1=CC=C2C(=C1)C(=CN2)CC(=O)NCCCC[C@@H](C(=O)O)N	L-alpha-amino acids	167.0819095
N(6)-[(Indol-3-yl)acetyl]-L-lysine|C04211	326.1475917	-1	[M+Na]+	FKIGOUKDKBOZID-ZDUSSCGKSA-N	C16H21N3O3	C1=CC=C2C(=C1)C(=CN2)CC(=O)NCCCC[C@@H](C(=O)O)N	L-alpha-amino acids	173.5519248
N(6)-[(Indol-3-yl)acetyl]-L-lysine|C04211	321.1921917	-1	[M+NH4]+	FKIGOUKDKBOZID-ZDUSSCGKSA-N	C16H21N3O3	C1=CC=C2C(=C1)C(=CN2)CC(=O)NCCCC[C@@H](C(=O)O)N	L-alpha-amino acids	172.7683411
all-trans-Heptaprenyl diphosphate|C04216	655.388728	-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	259.3882892
all-trans-Heptaprenyl diphosphate|C04216	637.378128	-1	[M+H-H2O]+	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	258.2172304
all-trans-Heptaprenyl diphosphate|C04216	677.370728	-1	[M+Na]+	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	260.7675383
all-trans-Heptaprenyl diphosphate|C04216	672.415328	-1	[M+NH4]+	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	260.4614156
all-trans-Pentaprenyl diphosphate|C04217	519.2635274	-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	232.6987908
all-trans-Pentaprenyl diphosphate|C04217	501.2529274	-1	[M+H-H2O]+	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	230.9877456
all-trans-Pentaprenyl diphosphate|C04217	541.2455274	-1	[M+Na]+	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	234.7145203
all-trans-Pentaprenyl diphosphate|C04217	536.2901274	-1	[M+NH4]+	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	234.2670933
alpha,alpha'-Trehalose 6-mycolate|C04218	819.5828433	-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	291.665185
alpha,alpha'-Trehalose 6-mycolate|C04218	801.5722433	-1	[M+H-H2O]+	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	291.4195972
alpha,alpha'-Trehalose 6-mycolate|C04218	841.5648433	-1	[M+Na]+	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	291.9170815
alpha,alpha'-Trehalose 6-mycolate|C04218	836.6094433	-1	[M+NH4]+	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	291.8648658
(Z)-But-2-ene-1,2,3-tricarboxylate|C04225	189.039388	-1	[M+H]+	NUZLRKBHOBPTQV-ARJAWSKDSA-N	C7H8O6	C/C(=C(\CC(=O)O)/C(=O)O)/C(=O)O	Tricarboxylic acids and derivatives	141.1916806
(Z)-But-2-ene-1,2,3-tricarboxylate|C04225	171.028788	-1	[M+H-H2O]+	NUZLRKBHOBPTQV-ARJAWSKDSA-N	C7H8O6	C/C(=C(\CC(=O)O)/C(=O)O)/C(=O)O	Tricarboxylic acids and derivatives	137.4193494
(Z)-But-2-ene-1,2,3-tricarboxylate|C04225	211.021388	-1	[M+Na]+	NUZLRKBHOBPTQV-ARJAWSKDSA-N	C7H8O6	C/C(=C(\CC(=O)O)/C(=O)O)/C(=O)O	Tricarboxylic acids and derivatives	145.7105173
(Z)-But-2-ene-1,2,3-tricarboxylate|C04225	206.065988	-1	[M+NH4]+	NUZLRKBHOBPTQV-ARJAWSKDSA-N	C7H8O6	C/C(=C(\CC(=O)O)/C(=O)O)/C(=O)O	Tricarboxylic acids and derivatives	144.7000966
6-Oxo-1,4,5,6-tetrahydronicotinate|C04226	142.0498931	-1	[M+H]+	SDKCWSUZEUBWLP-UHFFFAOYSA-N	C6H7NO3	C1CC(=O)NC=C1C(=O)O	Tetrahydropyridines	130.0894594
6-Oxo-1,4,5,6-tetrahydronicotinate|C04226	124.0392931	-1	[M+H-H2O]+	SDKCWSUZEUBWLP-UHFFFAOYSA-N	C6H7NO3	C1CC(=O)NC=C1C(=O)O	Tetrahydropyridines	125.4840602
6-Oxo-1,4,5,6-tetrahydronicotinate|C04226	164.0318931	-1	[M+Na]+	SDKCWSUZEUBWLP-UHFFFAOYSA-N	C6H7NO3	C1CC(=O)NC=C1C(=O)O	Tetrahydropyridines	135.6256854
6-Oxo-1,4,5,6-tetrahydronicotinate|C04226	159.0764931	-1	[M+NH4]+	SDKCWSUZEUBWLP-UHFFFAOYSA-N	C6H7NO3	C1CC(=O)NC=C1C(=O)O	Tetrahydropyridines	134.3858745
Octopamine|C04227	154.0862787	-1	[M+H]+	QHGUCRYDKWKLMG-QMMMGPOBSA-N	C8H11NO2	C1=CC(=CC=C1[C@H](CN)O)O	1-hydroxy-2-unsubstituted benzenoids	134.5681565
Octopamine|C04227	136.0756787	-1	[M+H-H2O]+	QHGUCRYDKWKLMG-QMMMGPOBSA-N	C8H11NO2	C1=CC(=CC=C1[C@H](CN)O)O	1-hydroxy-2-unsubstituted benzenoids	130.0974962
Octopamine|C04227	176.0682787	-1	[M+Na]+	QHGUCRYDKWKLMG-QMMMGPOBSA-N	C8H11NO2	C1=CC(=CC=C1[C@H](CN)O)O	1-hydroxy-2-unsubstituted benzenoids	139.9388221
Octopamine|C04227	171.1128787	-1	[M+NH4]+	QHGUCRYDKWKLMG-QMMMGPOBSA-N	C8H11NO2	C1=CC(=CC=C1[C@H](CN)O)O	1-hydroxy-2-unsubstituted benzenoids	138.7364365
1-(Indol-3-yl)propanol 3-phosphate|C04229	256.0733447	-1	[M+H]+	NKEZSFZOUIIZFL-UHFFFAOYSA-N	C11H14NO4P	C1=CC=C2C(=C1)C(=CN2)CCCOP(=O)(O)O	3-alkylindoles	156.810611
1-(Indol-3-yl)propanol 3-phosphate|C04229	238.0627447	-1	[M+H-H2O]+	NKEZSFZOUIIZFL-UHFFFAOYSA-N	C11H14NO4P	C1=CC=C2C(=C1)C(=CN2)CCCOP(=O)(O)O	3-alkylindoles	153.1051741
1-(Indol-3-yl)propanol 3-phosphate|C04229	278.0553447	-1	[M+Na]+	NKEZSFZOUIIZFL-UHFFFAOYSA-N	C11H14NO4P	C1=CC=C2C(=C1)C(=CN2)CCCOP(=O)(O)O	3-alkylindoles	161.2415732
1-(Indol-3-yl)propanol 3-phosphate|C04229	273.0999447	-1	[M+NH4]+	NKEZSFZOUIIZFL-UHFFFAOYSA-N	C11H14NO4P	C1=CC=C2C(=C1)C(=CN2)CCCOP(=O)(O)O	3-alkylindoles	160.2515531
2-Carboxy-D-arabinitol 1-phosphate|C04234	277.0319334	-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	156.5474425
2-Carboxy-D-arabinitol 1-phosphate|C04234	259.0213334	-1	[M+H-H2O]+	UJTMIRNFEXKGMS-ZMIZWQJLSA-N	C6H13O10P	C([C@H]([C@H]([C@](COP(=O)(O)O)(C(=O)O)O)O)O)O	Monosaccharide phosphates	153.3621936
2-Carboxy-D-arabinitol 1-phosphate|C04234	299.0139334	-1	[M+Na]+	UJTMIRNFEXKGMS-ZMIZWQJLSA-N	C6H13O10P	C([C@H]([C@H]([C@](COP(=O)(O)O)(C(=O)O)O)O)O)O	Monosaccharide phosphates	160.3455372
2-Carboxy-D-arabinitol 1-phosphate|C04234	294.0585334	-1	[M+NH4]+	UJTMIRNFEXKGMS-ZMIZWQJLSA-N	C6H13O10P	C([C@H]([C@H]([C@](COP(=O)(O)O)(C(=O)O)O)O)O)O	Monosaccharide phosphates	159.4979787
(2S)-2-Isopropyl-3-oxosuccinate|C04236	175.0601235	-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	138.0526116
(2S)-2-Isopropyl-3-oxosuccinate|C04236	157.0495235	-1	[M+H-H2O]+	HIIZAGQWABAMRR-BYPYZUCNSA-N	C7H10O5	CC(C)[C@@H](C(=O)C(=O)O)C(=O)O	Short-chain keto acids and derivatives	134.2258418
(2S)-2-Isopropyl-3-oxosuccinate|C04236	197.0421235	-1	[M+Na]+	HIIZAGQWABAMRR-BYPYZUCNSA-N	C7H10O5	CC(C)[C@@H](C(=O)C(=O)O)C(=O)O	Short-chain keto acids and derivatives	142.6388548
(2S)-2-Isopropyl-3-oxosuccinate|C04236	192.0867235	-1	[M+NH4]+	HIIZAGQWABAMRR-BYPYZUCNSA-N	C7H10O5	CC(C)[C@@H](C(=O)C(=O)O)C(=O)O	Short-chain keto acids and derivatives	141.6131482
3-Hydroxy-3-methyl-2-oxopentanoic acid|C04237	147.0652089	-1	[M+H]+	YJVOWRAWFXRESP-UHFFFAOYSA-N	C6H10O4	CCC(C)(C(=O)C(=O)O)O	Short-chain keto acids and derivatives	133.5217952
3-Hydroxy-3-methyl-2-oxopentanoic acid|C04237	129.0546089	-1	[M+H-H2O]+	YJVOWRAWFXRESP-UHFFFAOYSA-N	C6H10O4	CCC(C)(C(=O)C(=O)O)O	Short-chain keto acids and derivatives	129.4526268
3-Hydroxy-3-methyl-2-oxopentanoic acid|C04237	169.0472089	-1	[M+Na]+	YJVOWRAWFXRESP-UHFFFAOYSA-N	C6H10O4	CCC(C)(C(=O)C(=O)O)O	Short-chain keto acids and derivatives	138.4057545
3-Hydroxy-3-methyl-2-oxopentanoic acid|C04237	164.0918089	-1	[M+NH4]+	YJVOWRAWFXRESP-UHFFFAOYSA-N	C6H10O4	CCC(C)(C(=O)C(=O)O)O	Short-chain keto acids and derivatives	137.3127613
5-Fluorodeoxyuridine monophosphate|C04242	327.0388303	-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	168.2654082
5-Fluorodeoxyuridine monophosphate|C04242	309.0282303	-1	[M+H-H2O]+	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	165.1007534
5-Fluorodeoxyuridine monophosphate|C04242	349.0208303	-1	[M+Na]+	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	172.0338519
5-Fluorodeoxyuridine monophosphate|C04242	344.0654303	-1	[M+NH4]+	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	171.1934065
6-Lactoyl-5,6,7,8-tetrahydropterin|C04244	240.1091394	-1	[M+H]+	HKCYZTKHPLJZDR-UHFFFAOYSA-N	C9H13N5O3	CC(C(=O)C1CNC2=C(N1)C(=O)N=C(N2)N)O	Pterins and derivatives	154.0757569
6-Lactoyl-5,6,7,8-tetrahydropterin|C04244	222.0985394	-1	[M+H-H2O]+	HKCYZTKHPLJZDR-UHFFFAOYSA-N	C9H13N5O3	CC(C(=O)C1CNC2=C(N1)C(=O)N=C(N2)N)O	Pterins and derivatives	150.3290042
6-Lactoyl-5,6,7,8-tetrahydropterin|C04244	262.0911394	-1	[M+Na]+	HKCYZTKHPLJZDR-UHFFFAOYSA-N	C9H13N5O3	CC(C(=O)C1CNC2=C(N1)C(=O)N=C(N2)N)O	Pterins and derivatives	158.5576301
6-Lactoyl-5,6,7,8-tetrahydropterin|C04244	257.1357394	-1	[M+NH4]+	HKCYZTKHPLJZDR-UHFFFAOYSA-N	C9H13N5O3	CC(C(=O)C1CNC2=C(N1)C(=O)N=C(N2)N)O	Pterins and derivatives	157.5560888
Deoxylimononic acid D-ring-lactone|C04251	491.2275829	-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	212.618548
Deoxylimononic acid D-ring-lactone|C04251	473.2169829	-1	[M+H-H2O]+	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	210.7362716
Deoxylimononic acid D-ring-lactone|C04251	513.2095829	-1	[M+Na]+	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	214.8300529
Deoxylimononic acid D-ring-lactone|C04251	508.2541829	-1	[M+NH4]+	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	214.3397633
N-Acetyl-D-glucosamine 1-phosphate|C04256	302.0635679	-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	165.1535543
N-Acetyl-D-glucosamine 1-phosphate|C04256	284.0529679	-1	[M+H-H2O]+	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	161.8995383
N-Acetyl-D-glucosamine 1-phosphate|C04256	324.0455679	-1	[M+Na]+	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	169.0323096
N-Acetyl-D-glucosamine 1-phosphate|C04256	319.0901679	-1	[M+NH4]+	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	168.1668807
N,N-Dimethylhistidine|C04259	184.1080768	-1	[M+H]+	IMOBSLOLPCWZKQ-ZETCQYMHSA-N	C8H13N3O2	CN(C)[C@@H](CC1=CN=CN1)C(=O)O	Histidine and derivatives	141.3120093
N,N-Dimethylhistidine|C04259	166.0974768	-1	[M+H-H2O]+	IMOBSLOLPCWZKQ-ZETCQYMHSA-N	C8H13N3O2	CN(C)[C@@H](CC1=CN=CN1)C(=O)O	Histidine and derivatives	137.2322756
N,N-Dimethylhistidine|C04259	206.0900768	-1	[M+Na]+	IMOBSLOLPCWZKQ-ZETCQYMHSA-N	C8H13N3O2	CN(C)[C@@H](CC1=CN=CN1)C(=O)O	Histidine and derivatives	146.2039962
N,N-Dimethylhistidine|C04259	201.1346768	-1	[M+NH4]+	IMOBSLOLPCWZKQ-ZETCQYMHSA-N	C8H13N3O2	CN(C)[C@@H](CC1=CN=CN1)C(=O)O	Histidine and derivatives	145.1096578
S-(4-Bromophenyl)-mercaptopyruvate|C04264	274.9372272	-1	[M+H]+	QJDFZNIKGFGPCR-UHFFFAOYSA-N	C9H7BrO3S	C1=CC(=CC=C1SCC(=O)C(=O)O)Br	Aryl thioethers	151.7361043
S-(4-Bromophenyl)-mercaptopyruvate|C04264	256.9266272	-1	[M+H-H2O]+	QJDFZNIKGFGPCR-UHFFFAOYSA-N	C9H7BrO3S	C1=CC(=CC=C1SCC(=O)C(=O)O)Br	Aryl thioethers	148.2593529
S-(4-Bromophenyl)-mercaptopyruvate|C04264	296.9192272	-1	[M+Na]+	QJDFZNIKGFGPCR-UHFFFAOYSA-N	C9H7BrO3S	C1=CC(=CC=C1SCC(=O)C(=O)O)Br	Aryl thioethers	155.8874421
S-(4-Bromophenyl)-mercaptopyruvate|C04264	291.9638272	-1	[M+NH4]+	QJDFZNIKGFGPCR-UHFFFAOYSA-N	C9H7BrO3S	C1=CC(=CC=C1SCC(=O)C(=O)O)Br	Aryl thioethers	154.9605014
alpha,alpha'-Trehalose 6-palmitate|C04265	581.3531775	-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	245.8018861
alpha,alpha'-Trehalose 6-palmitate|C04265	563.3425775	-1	[M+H-H2O]+	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	244.8504091
alpha,alpha'-Trehalose 6-palmitate|C04265	603.3351775	-1	[M+Na]+	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	246.8853008
alpha,alpha'-Trehalose 6-palmitate|C04265	598.3797775	-1	[M+NH4]+	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	246.6485314
dTDP-4-amino-4,6-dideoxy-D-glucose|C04268	548.104126	-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	213.7608608
dTDP-4-amino-4,6-dideoxy-D-glucose|C04268	530.093526	-1	[M+H-H2O]+	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	212.2308622
dTDP-4-amino-4,6-dideoxy-D-glucose|C04268	570.086126	-1	[M+Na]+	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	215.5367806
dTDP-4-amino-4,6-dideoxy-D-glucose|C04268	565.130726	-1	[M+NH4]+	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	215.1452144
3,9-Dihydroxypterocarpan|C04271	257.080859	-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	159.3199742
3,9-Dihydroxypterocarpan|C04271	239.070259	-1	[M+H-H2O]+	ODMIEGVTNZNSLD-WFASDCNBSA-N	C15H12O4	C1[C@@H]2[C@H](C3=C(O1)C=C(C=C3)O)OC4=C2C=CC(=C4)O	Pterocarpans	155.3695028
3,9-Dihydroxypterocarpan|C04271	279.062859	-1	[M+Na]+	ODMIEGVTNZNSLD-WFASDCNBSA-N	C15H12O4	C1[C@@H]2[C@H](C3=C(O1)C=C(C=C3)O)OC4=C2C=CC(=C4)O	Pterocarpans	164.0502624
3,9-Dihydroxypterocarpan|C04271	274.107459	-1	[M+NH4]+	ODMIEGVTNZNSLD-WFASDCNBSA-N	C15H12O4	C1[C@@H]2[C@H](C3=C(O1)C=C(C=C3)O)OC4=C2C=CC(=C4)O	Pterocarpans	162.9927449
1,2-Epoxy-3-(p-Nitrophenoxy)propane|C04274	196.0604578	-1	[M+H]+	FPIGOBKNDYAZTP-UHFFFAOYSA-N	C9H9NO4	C1C(O1)COC2=CC=C(C=C2)[N+](=O)[O-]	Nitrophenyl ethers	142.0215885
1,2-Epoxy-3-(p-Nitrophenoxy)propane|C04274	178.0498578	-1	[M+H-H2O]+	FPIGOBKNDYAZTP-UHFFFAOYSA-N	C9H9NO4	C1C(O1)COC2=CC=C(C=C2)[N+](=O)[O-]	Nitrophenyl ethers	137.786632
1,2-Epoxy-3-(p-Nitrophenoxy)propane|C04274	218.0424578	-1	[M+Na]+	FPIGOBKNDYAZTP-UHFFFAOYSA-N	C9H9NO4	C1C(O1)COC2=CC=C(C=C2)[N+](=O)[O-]	Nitrophenyl ethers	147.1017999
1,2-Epoxy-3-(p-Nitrophenoxy)propane|C04274	213.0870578	-1	[M+NH4]+	FPIGOBKNDYAZTP-UHFFFAOYSA-N	C9H9NO4	C1C(O1)COC2=CC=C(C=C2)[N+](=O)[O-]	Nitrophenyl ethers	145.96515
1,2-Bis-O-sinapoyl-beta-D-glucose|C04275	593.186506	-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	235.5446264
1,2-Bis-O-sinapoyl-beta-D-glucose|C04275	575.175906	-1	[M+H-H2O]+	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	234.2413791
1,2-Bis-O-sinapoyl-beta-D-glucose|C04275	615.168506	-1	[M+Na]+	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	237.0477125
1,2-Bis-O-sinapoyl-beta-D-glucose|C04275	610.213106	-1	[M+NH4]+	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	236.7172685
1,8-Diazacyclotetradecane-2,9-dione|C04277	227.1754281	-1	[M+H]+	HERSSAVMHCMYSQ-UHFFFAOYSA-N	C12H22N2O2	C1CCC(=O)NCCCCCC(=O)NCC1	Macrolactams	151.8552508
1,8-Diazacyclotetradecane-2,9-dione|C04277	209.1648281	-1	[M+H-H2O]+	HERSSAVMHCMYSQ-UHFFFAOYSA-N	C12H22N2O2	C1CCC(=O)NCCCCCC(=O)NCC1	Macrolactams	147.9385424
1,8-Diazacyclotetradecane-2,9-dione|C04277	249.1574281	-1	[M+Na]+	HERSSAVMHCMYSQ-UHFFFAOYSA-N	C12H22N2O2	C1CCC(=O)NCCCCCC(=O)NCC1	Macrolactams	156.5463095
1,8-Diazacyclotetradecane-2,9-dione|C04277	244.2020281	-1	[M+NH4]+	HERSSAVMHCMYSQ-UHFFFAOYSA-N	C12H22N2O2	C1CCC(=O)NCCCCCC(=O)NCC1	Macrolactams	155.4974473
1-Guanidino-1-deoxy-scyllo-inositol|C04280	222.1084707	-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	150.8477164
1-Guanidino-1-deoxy-scyllo-inositol|C04280	204.0978707	-1	[M+H-H2O]+	LXQDZCCPYLOHOJ-UYSNGIAKSA-N	C7H15N3O5	[C@H]1([C@H](C([C@H]([C@@H](C1N=C(N)N)O)O)O)O)O	Cyclohexanols	147.1310151
1-Guanidino-1-deoxy-scyllo-inositol|C04280	244.0904707	-1	[M+Na]+	LXQDZCCPYLOHOJ-UYSNGIAKSA-N	C7H15N3O5	[C@H]1([C@H](C([C@H]([C@@H](C1N=C(N)N)O)O)O)O)O	Cyclohexanols	155.2940558
1-Guanidino-1-deoxy-scyllo-inositol|C04280	239.1350707	-1	[M+NH4]+	LXQDZCCPYLOHOJ-UYSNGIAKSA-N	C7H15N3O5	[C@H]1([C@H](C([C@H]([C@@H](C1N=C(N)N)O)O)O)O)O	Cyclohexanols	154.300416
L-1-Pyrroline-3-hydroxy-5-carboxylate|C04281	130.0498931	-1	[M+H]+	WFOFKRKDDKGRIK-DMTCNVIQSA-N	C5H7NO3	C1[C@H](C=N[C@@H]1C(=O)O)O	Alpha amino acids and derivatives	128.8085406
L-1-Pyrroline-3-hydroxy-5-carboxylate|C04281	112.0392931	-1	[M+H-H2O]+	WFOFKRKDDKGRIK-DMTCNVIQSA-N	C5H7NO3	C1[C@H](C=N[C@@H]1C(=O)O)O	Alpha amino acids and derivatives	124.1426308
L-1-Pyrroline-3-hydroxy-5-carboxylate|C04281	152.0318931	-1	[M+Na]+	WFOFKRKDDKGRIK-DMTCNVIQSA-N	C5H7NO3	C1[C@H](C=N[C@@H]1C(=O)O)O	Alpha amino acids and derivatives	134.4196156
L-1-Pyrroline-3-hydroxy-5-carboxylate|C04281	147.0764931	-1	[M+NH4]+	WFOFKRKDDKGRIK-DMTCNVIQSA-N	C5H7NO3	C1[C@H](C=N[C@@H]1C(=O)O)O	Alpha amino acids and derivatives	133.1628381
1-Pyrroline-4-hydroxy-2-carboxylate|C04282	130.0498931	-1	[M+H]+	AOMLMYXPXUTBQH-UHFFFAOYSA-N	C5H7NO3	C1C(CN=C1C(=O)O)O	Pyrrolines	127.8138243
1-Pyrroline-4-hydroxy-2-carboxylate|C04282	112.0392931	-1	[M+H-H2O]+	AOMLMYXPXUTBQH-UHFFFAOYSA-N	C5H7NO3	C1C(CN=C1C(=O)O)O	Pyrrolines	123.1422328
1-Pyrroline-4-hydroxy-2-carboxylate|C04282	152.0318931	-1	[M+Na]+	AOMLMYXPXUTBQH-UHFFFAOYSA-N	C5H7NO3	C1C(CN=C1C(=O)O)O	Pyrrolines	133.4319465
1-Pyrroline-4-hydroxy-2-carboxylate|C04282	147.0764931	-1	[M+NH4]+	AOMLMYXPXUTBQH-UHFFFAOYSA-N	C5H7NO3	C1C(CN=C1C(=O)O)O	Pyrrolines	132.1735696
2-Heptyl-4-hydroxyquinoline-N-oxide|C04284	260.1645291	-1	[M+H]+	ICTVCUOZYWNYHM-UHFFFAOYSA-N	C16H21NO2	CCCCCCCC1=CC(=O)C2=CC=CC=C2N1O	Hydroxyquinolones	164.3685502
2-Heptyl-4-hydroxyquinoline-N-oxide|C04284	242.1539291	-1	[M+H-H2O]+	ICTVCUOZYWNYHM-UHFFFAOYSA-N	C16H21NO2	CCCCCCCC1=CC(=O)C2=CC=CC=C2N1O	Hydroxyquinolones	160.646565
2-Heptyl-4-hydroxyquinoline-N-oxide|C04284	282.1465291	-1	[M+Na]+	ICTVCUOZYWNYHM-UHFFFAOYSA-N	C16H21NO2	CCCCCCCC1=CC(=O)C2=CC=CC=C2N1O	Hydroxyquinolones	168.8212579
2-Heptyl-4-hydroxyquinoline-N-oxide|C04284	277.1911291	-1	[M+NH4]+	ICTVCUOZYWNYHM-UHFFFAOYSA-N	C16H21NO2	CCCCCCCC1=CC(=O)C2=CC=CC=C2N1O	Hydroxyquinolones	167.8261865
3,5-Dibromo-4-hydroxyphenylpyruvate|C04285	336.8705829	-1	[M+H]+	NJXFZTOQSMPMRY-UHFFFAOYSA-N	C9H6Br2O4	C1=C(C=C(C(=C1Br)O)Br)CC(=O)C(=O)O	Phenylpyruvic acid derivatives	162.5246723
3,5-Dibromo-4-hydroxyphenylpyruvate|C04285	318.8599829	-1	[M+H-H2O]+	NJXFZTOQSMPMRY-UHFFFAOYSA-N	C9H6Br2O4	C1=C(C=C(C(=C1Br)O)Br)CC(=O)C(=O)O	Phenylpyruvic acid derivatives	159.204515
3,5-Dibromo-4-hydroxyphenylpyruvate|C04285	358.8525829	-1	[M+Na]+	NJXFZTOQSMPMRY-UHFFFAOYSA-N	C9H6Br2O4	C1=C(C=C(C(=C1Br)O)Br)CC(=O)C(=O)O	Phenylpyruvic acid derivatives	166.4819532
3,5-Dibromo-4-hydroxyphenylpyruvate|C04285	353.8971829	-1	[M+NH4]+	NJXFZTOQSMPMRY-UHFFFAOYSA-N	C9H6Br2O4	C1=C(C=C(C(=C1Br)O)Br)CC(=O)C(=O)O	Phenylpyruvic acid derivatives	165.5990322
3,5-Dinitro-4-hydroxyphenylpyruvate|C04286	271.0197152	-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	155.0512093
3,5-Dinitro-4-hydroxyphenylpyruvate|C04286	253.0091152	-1	[M+H-H2O]+	AIXYOVZVCBPJAR-UHFFFAOYSA-N	C9H6N2O8	C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])CC(=O)C(=O)O	Dinitrophenols	151.4692197
3,5-Dinitro-4-hydroxyphenylpyruvate|C04286	293.0017152	-1	[M+Na]+	AIXYOVZVCBPJAR-UHFFFAOYSA-N	C9H6N2O8	C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])CC(=O)C(=O)O	Dinitrophenols	159.3316204
3,5-Dinitro-4-hydroxyphenylpyruvate|C04286	288.0463152	-1	[M+NH4]+	AIXYOVZVCBPJAR-UHFFFAOYSA-N	C9H6N2O8	C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])CC(=O)C(=O)O	Dinitrophenols	158.3755243
3D-3,5/4-Trihydroxycyclohexane-1,2-dione|C04287	161.0444734	-1	[M+H]+	SHFQRUVRUBHHRE-CJPQEGFPSA-N	C6H8O5	C1[C@H]([C@@H]([C@H](C(=O)C1=O)O)O)O	Cyclitols and derivatives	135.8742924
3D-3,5/4-Trihydroxycyclohexane-1,2-dione|C04287	143.0338734	-1	[M+H-H2O]+	SHFQRUVRUBHHRE-CJPQEGFPSA-N	C6H8O5	C1[C@H]([C@@H]([C@H](C(=O)C1=O)O)O)O	Cyclitols and derivatives	131.5097821
3D-3,5/4-Trihydroxycyclohexane-1,2-dione|C04287	183.0264734	-1	[M+Na]+	SHFQRUVRUBHHRE-CJPQEGFPSA-N	C6H8O5	C1[C@H]([C@@H]([C@H](C(=O)C1=O)O)O)O	Cyclitols and derivatives	141.114849
3D-3,5/4-Trihydroxycyclohexane-1,2-dione|C04287	178.0710734	-1	[M+NH4]+	SHFQRUVRUBHHRE-CJPQEGFPSA-N	C6H8O5	C1[C@H]([C@@H]([C@H](C(=O)C1=O)O)O)O	Cyclitols and derivatives	139.9418444
4-(3-Methylbut-2-enyl)-L-tryptophan|C04290	273.159778	-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	165.7401969
4-(3-Methylbut-2-enyl)-L-tryptophan|C04290	255.149178	-1	[M+H-H2O]+	MZSPRSJAOSKAAT-ZDUSSCGKSA-N	C16H20N2O2	CC(=CCC1=C2C(=CC=C1)NC=C2C[C@@H](C(=O)O)N)C	Indolyl carboxylic acids and derivatives	162.2315468
4-(3-Methylbut-2-enyl)-L-tryptophan|C04290	295.141778	-1	[M+Na]+	MZSPRSJAOSKAAT-ZDUSSCGKSA-N	C16H20N2O2	CC(=CCC1=C2C(=CC=C1)NC=C2C[C@@H](C(=O)O)N)C	Indolyl carboxylic acids and derivatives	169.9316692
4-(3-Methylbut-2-enyl)-L-tryptophan|C04290	290.186378	-1	[M+NH4]+	MZSPRSJAOSKAAT-ZDUSSCGKSA-N	C16H20N2O2	CC(=CCC1=C2C(=CC=C1)NC=C2C[C@@H](C(=O)O)N)C	Indolyl carboxylic acids and derivatives	168.9955655
4-(Dimethylamino)phenylazoxybenzene|C04291	242.1288122	-1	[M+H]+	AVLLFBZLCFQWSX-UHFFFAOYSA-N	C14H15N3O	CN(C)C1=CC=C(C=C1)N=[N](=O)C2=CC=CC=C2	Dialkylarylamines	155.9834689
4-(Dimethylamino)phenylazoxybenzene|C04291	224.1182122	-1	[M+H-H2O]+	AVLLFBZLCFQWSX-UHFFFAOYSA-N	C14H15N3O	CN(C)C1=CC=C(C=C1)N=[N](=O)C2=CC=CC=C2	Dialkylarylamines	152.1044738
4-(Dimethylamino)phenylazoxybenzene|C04291	264.1108122	-1	[M+Na]+	AVLLFBZLCFQWSX-UHFFFAOYSA-N	C14H15N3O	CN(C)C1=CC=C(C=C1)N=[N](=O)C2=CC=CC=C2	Dialkylarylamines	160.6272344
4-(Dimethylamino)phenylazoxybenzene|C04291	259.1554122	-1	[M+NH4]+	AVLLFBZLCFQWSX-UHFFFAOYSA-N	C14H15N3O	CN(C)C1=CC=C(C=C1)N=[N](=O)C2=CC=CC=C2	Dialkylarylamines	159.5891528
Chrysoeriol|C04293	301.0706882	-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	168.1239336
Chrysoeriol|C04293	283.0600882	-1	[M+H-H2O]+	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	164.3905361
Chrysoeriol|C04293	323.0526882	-1	[M+Na]+	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	172.5873034
Chrysoeriol|C04293	318.0972882	-1	[M+NH4]+	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	171.5901394
5-(2-Hydroxyethyl)-4-methylthiazole|C04294	144.047785	-1	[M+H]+	BKAWJIRCKVUVED-UHFFFAOYSA-N	C6H9NOS	CC1=C(SC=N1)CCO	4,5-disubstituted thiazoles	128.6577569
5-(2-Hydroxyethyl)-4-methylthiazole|C04294	126.037185	-1	[M+H-H2O]+	BKAWJIRCKVUVED-UHFFFAOYSA-N	C6H9NOS	CC1=C(SC=N1)CCO	4,5-disubstituted thiazoles	124.1099477
5-(2-Hydroxyethyl)-4-methylthiazole|C04294	166.029785	-1	[M+Na]+	BKAWJIRCKVUVED-UHFFFAOYSA-N	C6H9NOS	CC1=C(SC=N1)CCO	4,5-disubstituted thiazoles	134.1238539
5-(2-Hydroxyethyl)-4-methylthiazole|C04294	161.074385	-1	[M+NH4]+	BKAWJIRCKVUVED-UHFFFAOYSA-N	C6H9NOS	CC1=C(SC=N1)CCO	4,5-disubstituted thiazoles	132.8998355
Androstenediol|C04295	291.2318804	-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	176.6383732
Androstenediol|C04295	273.2212804	-1	[M+H-H2O]+	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	173.5309122
Androstenediol|C04295	313.2138804	-1	[M+Na]+	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	180.3419804
Androstenediol|C04295	308.2584804	-1	[M+NH4]+	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	179.5156751
CDP-4-dehydro-3,6-dideoxy-D-glucose|C04297	532.0728259	-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	210.6387783
CDP-4-dehydro-3,6-dideoxy-D-glucose|C04297	514.0622259	-1	[M+H-H2O]+	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	208.9615631
CDP-4-dehydro-3,6-dideoxy-D-glucose|C04297	554.0548259	-1	[M+Na]+	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	212.5931702
CDP-4-dehydro-3,6-dideoxy-D-glucose|C04297	549.0994259	-1	[M+NH4]+	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	212.1614906
D-myo-Inositol 1,2-cyclic phosphate|C04299	243.026454	-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	154.6018769
D-myo-Inositol 1,2-cyclic phosphate|C04299	225.015854	-1	[M+H-H2O]+	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	150.8195527
D-myo-Inositol 1,2-cyclic phosphate|C04299	265.008454	-1	[M+Na]+	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	159.1265772
D-myo-Inositol 1,2-cyclic phosphate|C04299	260.053054	-1	[M+NH4]+	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	158.1154385
Estradiol-17alpha 3-D-glucuronoside|C04300	449.2170182	-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	207.8015125
Estradiol-17alpha 3-D-glucuronoside|C04300	431.2064182	-1	[M+H-H2O]+	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	205.8787241
Estradiol-17alpha 3-D-glucuronoside|C04300	471.1990182	-1	[M+Na]+	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	210.0585552
Estradiol-17alpha 3-D-glucuronoside|C04300	466.2436182	-1	[M+NH4]+	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	209.5583786
N(alpha)-t-Butoxycarbonyl-L-leucine|C04301	232.1543583	-1	[M+H]+	MDXGYYOJGPFFJL-QMMMGPOBSA-N	C11H21NO4	CC(C)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C	Leucine and derivatives	153.0368203
N(alpha)-t-Butoxycarbonyl-L-leucine|C04301	214.1437583	-1	[M+H-H2O]+	MDXGYYOJGPFFJL-QMMMGPOBSA-N	C11H21NO4	CC(C)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C	Leucine and derivatives	149.8043474
N(alpha)-t-Butoxycarbonyl-L-leucine|C04301	254.1363583	-1	[M+Na]+	MDXGYYOJGPFFJL-QMMMGPOBSA-N	C11H21NO4	CC(C)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C	Leucine and derivatives	156.8952882
N(alpha)-t-Butoxycarbonyl-L-leucine|C04301	249.1809583	-1	[M+NH4]+	MDXGYYOJGPFFJL-QMMMGPOBSA-N	C11H21NO4	CC(C)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C	Leucine and derivatives	156.0338611
N-(5-Phospho-D-ribosyl)anthranilate|C04302	350.0635679	-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	177.1552626
N-(5-Phospho-D-ribosyl)anthranilate|C04302	332.0529679	-1	[M+H-H2O]+	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	174.2464789
N-(5-Phospho-D-ribosyl)anthranilate|C04302	372.0455679	-1	[M+Na]+	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	180.6110967
N-(5-Phospho-D-ribosyl)anthranilate|C04302	367.0901679	-1	[M+NH4]+	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	179.8411465
N-Benzoyl-D-arginine-4-nitroanilide|C04303	399.1775534	-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	191.2402342
N-Benzoyl-D-arginine-4-nitroanilide|C04303	381.1669534	-1	[M+H-H2O]+	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	188.7855673
N-Benzoyl-D-arginine-4-nitroanilide|C04303	421.1595534	-1	[M+Na]+	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	194.1428161
N-Benzoyl-D-arginine-4-nitroanilide|C04303	416.2041534	-1	[M+NH4]+	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	193.4974771
P1,P2-Bis(5'-adenosyl) triphosphate|C04307	757.0892349	-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	240.0112363
P1,P2-Bis(5'-adenosyl) triphosphate|C04307	739.0786349	-1	[M+H-H2O]+	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	239.7697283
P1,P2-Bis(5'-adenosyl) triphosphate|C04307	779.0712349	-1	[M+Na]+	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	240.2268693
P1,P2-Bis(5'-adenosyl) triphosphate|C04307	774.1158349	-1	[M+NH4]+	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	240.185821
Phosphoenol-4-deoxy-3-tetrulosonate|C04309	199.0002393	-1	[M+H]+	FPQJGWWGSNGINK-UHFFFAOYSA-N	C4H7O7P	C=C(C(C(=O)O)O)OP(=O)(O)O	Hydroxy fatty acids	143.4158447
Phosphoenol-4-deoxy-3-tetrulosonate|C04309	180.9896393	-1	[M+H-H2O]+	FPQJGWWGSNGINK-UHFFFAOYSA-N	C4H7O7P	C=C(C(C(=O)O)O)OP(=O)(O)O	Hydroxy fatty acids	139.6748654
Phosphoenol-4-deoxy-3-tetrulosonate|C04309	220.9822393	-1	[M+Na]+	FPQJGWWGSNGINK-UHFFFAOYSA-N	C4H7O7P	C=C(C(C(=O)O)O)OP(=O)(O)O	Hydroxy fatty acids	147.8957157
Phosphoenol-4-deoxy-3-tetrulosonate|C04309	216.0268393	-1	[M+NH4]+	FPQJGWWGSNGINK-UHFFFAOYSA-N	C4H7O7P	C=C(C(C(=O)O)O)OP(=O)(O)O	Hydroxy fatty acids	146.894145
cis-1,2-Dihydronaphthalene-1,2-diol|C04314	163.0753796	-1	[M+H]+	QPUHWUSUBHNZCG-VHSXEESVSA-N	C10H10O2	C1=CC=C2[C@H]([C@H](C=CC2=C1)O)O	Naphthalenes	136.894572
cis-1,2-Dihydronaphthalene-1,2-diol|C04314	145.0647796	-1	[M+H-H2O]+	QPUHWUSUBHNZCG-VHSXEESVSA-N	C10H10O2	C1=CC=C2[C@H]([C@H](C=CC2=C1)O)O	Naphthalenes	132.3296633
cis-1,2-Dihydronaphthalene-1,2-diol|C04314	185.0573796	-1	[M+Na]+	QPUHWUSUBHNZCG-VHSXEESVSA-N	C10H10O2	C1=CC=C2[C@H]([C@H](C=CC2=C1)O)O	Naphthalenes	142.3796439
cis-1,2-Dihydronaphthalene-1,2-diol|C04314	180.1019796	-1	[M+NH4]+	QPUHWUSUBHNZCG-VHSXEESVSA-N	C10H10O2	C1=CC=C2[C@H]([C@H](C=CC2=C1)O)O	Naphthalenes	141.1515287
(1-Hydroxycyclohexan-1-yl)acetyl-CoA|C04316	908.206239	-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	262.6171099
(1-Hydroxycyclohexan-1-yl)acetyl-CoA|C04316	890.195639	-1	[M+H-H2O]+	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	263.1842988
(1-Hydroxycyclohexan-1-yl)acetyl-CoA|C04316	930.188239	-1	[M+Na]+	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	261.8662827
(1-Hydroxycyclohexan-1-yl)acetyl-CoA|C04316	925.232839	-1	[M+NH4]+	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	262.0411145
11-O-Demethyl-17-O-deacetylvindoline|C04318	401.2071222	-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	195.0438673
11-O-Demethyl-17-O-deacetylvindoline|C04318	383.1965222	-1	[M+H-H2O]+	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	192.5029491
11-O-Demethyl-17-O-deacetylvindoline|C04318	423.1891222	-1	[M+Na]+	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	198.0549417
11-O-Demethyl-17-O-deacetylvindoline|C04318	418.2337222	-1	[M+NH4]+	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	197.384837
3,5-Dichloro-4-hydroxyphenylpyruvate|C04323	248.9716141	-1	[M+H]+	NPVWMTXVBADMFC-UHFFFAOYSA-N	C9H6Cl2O4	C1=C(C=C(C(=C1Cl)O)Cl)CC(=O)C(=O)O	NA	148.6162455
3,5-Dichloro-4-hydroxyphenylpyruvate|C04323	230.9610141	-1	[M+H-H2O]+	NPVWMTXVBADMFC-UHFFFAOYSA-N	C9H6Cl2O4	C1=C(C=C(C(=C1Cl)O)Cl)CC(=O)C(=O)O	NA	144.8391659
3,5-Dichloro-4-hydroxyphenylpyruvate|C04323	270.9536141	-1	[M+Na]+	NPVWMTXVBADMFC-UHFFFAOYSA-N	C9H6Cl2O4	C1=C(C=C(C(=C1Cl)O)Cl)CC(=O)C(=O)O	NA	153.1352283
3,5-Dichloro-4-hydroxyphenylpyruvate|C04323	265.9982141	-1	[M+NH4]+	NPVWMTXVBADMFC-UHFFFAOYSA-N	C9H6Cl2O4	C1=C(C=C(C(=C1Cl)O)Cl)CC(=O)C(=O)O	NA	152.1253122
(1E,3E)-4-Hydroxybuta-1,3-diene-1,2,4-tricarboxylate|C04324	203.0186526	-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	143.2622428
(1E,3E)-4-Hydroxybuta-1,3-diene-1,2,4-tricarboxylate|C04324	185.0080526	-1	[M+H-H2O]+	QWLUKZXOQAQUFQ-DXLKSGPOSA-N	C7H6O7	C(=C(\C=C(/C(=O)O)\O)/C(=O)O)\C(=O)O	Tricarboxylic acids and derivatives	139.4991117
(1E,3E)-4-Hydroxybuta-1,3-diene-1,2,4-tricarboxylate|C04324	225.0006526	-1	[M+Na]+	QWLUKZXOQAQUFQ-DXLKSGPOSA-N	C7H6O7	C(=C(\C=C(/C(=O)O)\O)/C(=O)O)\C(=O)O	Tricarboxylic acids and derivatives	147.769096
(1E,3E)-4-Hydroxybuta-1,3-diene-1,2,4-tricarboxylate|C04324	220.0452526	-1	[M+NH4]+	QWLUKZXOQAQUFQ-DXLKSGPOSA-N	C7H6O7	C(=C(\C=C(/C(=O)O)\O)/C(=O)O)\C(=O)O	Tricarboxylic acids and derivatives	146.7614479
4-Methyl-5-(2-phosphooxyethyl)thiazole|C04327	224.0141155	-1	[M+H]+	OCYMERZCMYJQQO-UHFFFAOYSA-N	C6H10NO4PS	CC1=C(SC=N1)CCOP(=O)(O)O	4,5-disubstituted thiazoles	146.1091963
4-Methyl-5-(2-phosphooxyethyl)thiazole|C04327	206.0035155	-1	[M+H-H2O]+	OCYMERZCMYJQQO-UHFFFAOYSA-N	C6H10NO4PS	CC1=C(SC=N1)CCOP(=O)(O)O	4,5-disubstituted thiazoles	142.2568274
4-Methyl-5-(2-phosphooxyethyl)thiazole|C04327	245.9961155	-1	[M+Na]+	OCYMERZCMYJQQO-UHFFFAOYSA-N	C6H10NO4PS	CC1=C(SC=N1)CCOP(=O)(O)O	4,5-disubstituted thiazoles	150.7214208
4-Methyl-5-(2-phosphooxyethyl)thiazole|C04327	241.0407155	-1	[M+NH4]+	OCYMERZCMYJQQO-UHFFFAOYSA-N	C6H10NO4PS	CC1=C(SC=N1)CCOP(=O)(O)O	4,5-disubstituted thiazoles	149.690359
5,10-Methenyltetrahydromethanopterin|C04330	788.2624413	-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	258.4419286
5,10-Methenyltetrahydromethanopterin|C04330	770.2518413	-1	[M+H-H2O]+	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	258.5434229
5,10-Methenyltetrahydromethanopterin|C04330	810.2444413	-1	[M+Na]+	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	258.2489947
5,10-Methenyltetrahydromethanopterin|C04330	805.2890413	-1	[M+NH4]+	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	258.2990781
6,7-Dimethyl-8-(D-ribityl)lumazine|C04332	327.1299344	-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	172.5529852
6,7-Dimethyl-8-(D-ribityl)lumazine|C04332	309.1193344	-1	[M+H-H2O]+	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	169.5942307
6,7-Dimethyl-8-(D-ribityl)lumazine|C04332	349.1119344	-1	[M+Na]+	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	176.0712991
6,7-Dimethyl-8-(D-ribityl)lumazine|C04332	344.1565344	-1	[M+NH4]+	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	175.2871237
Bis-D-fructose 2',1:2,1'-dianhydride|C04333	325.112947	-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	174.0780358
Bis-D-fructose 2',1:2,1'-dianhydride|C04333	307.102347	-1	[M+H-H2O]+	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	171.0418157
Bis-D-fructose 2',1:2,1'-dianhydride|C04333	347.094947	-1	[M+Na]+	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	177.6901592
Bis-D-fructose 2',1:2,1'-dianhydride|C04333	342.139547	-1	[M+NH4]+	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	176.8849089
N(alpha)-Benzyloxycarbonyl-L-leucine|C04335	266.1387082	-1	[M+H]+	USPFMEKVPDBMCG-LBPRGKRZSA-N	C14H19NO4	CC(C)C[C@@H](C(=O)O)NC(=O)OCC1=CC=CC=C1	Leucine and derivatives	161.4796664
N(alpha)-Benzyloxycarbonyl-L-leucine|C04335	248.1281082	-1	[M+H-H2O]+	USPFMEKVPDBMCG-LBPRGKRZSA-N	C14H19NO4	CC(C)C[C@@H](C(=O)O)NC(=O)OCC1=CC=CC=C1	Leucine and derivatives	158.1832567
N(alpha)-Benzyloxycarbonyl-L-leucine|C04335	288.1207082	-1	[M+Na]+	USPFMEKVPDBMCG-LBPRGKRZSA-N	C14H19NO4	CC(C)C[C@@H](C(=O)O)NC(=O)OCC1=CC=CC=C1	Leucine and derivatives	165.4124782
N(alpha)-Benzyloxycarbonyl-L-leucine|C04335	283.1653082	-1	[M+NH4]+	USPFMEKVPDBMCG-LBPRGKRZSA-N	C14H19NO4	CC(C)C[C@@H](C(=O)O)NC(=O)OCC1=CC=CC=C1	Leucine and derivatives	164.5346446
N-Glycolyl-D-mannosamine 6-phosphate|C04336	318.0584825	-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	167.2056292
N-Glycolyl-D-mannosamine 6-phosphate|C04336	300.0478825	-1	[M+H-H2O]+	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	164.1092699
N-Glycolyl-D-mannosamine 6-phosphate|C04336	340.0404825	-1	[M+Na]+	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	170.8917517
N-Glycolyl-D-mannosamine 6-phosphate|C04336	335.0850825	-1	[M+NH4]+	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	170.0697641
N(omega)-Nitro-L-arginine methyl ester|C04337	234.1197041	-1	[M+H]+	KCWZGJVSDFYRIX-YFKPBYRVSA-N	C7H15N5O4	COC(=O)[C@H](CCCN=C(N)N[N+](=O)[O-])N	Arginine and derivatives	151.8786131
N(omega)-Nitro-L-arginine methyl ester|C04337	216.1091041	-1	[M+H-H2O]+	KCWZGJVSDFYRIX-YFKPBYRVSA-N	C7H15N5O4	COC(=O)[C@H](CCCN=C(N)N[N+](=O)[O-])N	Arginine and derivatives	148.5121952
N(omega)-Nitro-L-arginine methyl ester|C04337	256.1017041	-1	[M+Na]+	KCWZGJVSDFYRIX-YFKPBYRVSA-N	C7H15N5O4	COC(=O)[C@H](CCCN=C(N)N[N+](=O)[O-])N	Arginine and derivatives	155.8999522
N(omega)-Nitro-L-arginine methyl ester|C04337	251.1463041	-1	[M+NH4]+	KCWZGJVSDFYRIX-YFKPBYRVSA-N	C7H15N5O4	COC(=O)[C@H](CCCN=C(N)N[N+](=O)[O-])N	Arginine and derivatives	155.0018702
L-Malyl-CoA|C04348	884.1334679	-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	256.667937
L-Malyl-CoA|C04348	866.1228679	-1	[M+H-H2O]+	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	257.210171
L-Malyl-CoA|C04348	906.1154679	-1	[M+Na]+	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	255.9444275
L-Malyl-CoA|C04348	901.1600679	-1	[M+NH4]+	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	256.1134024
(4S)-4,6-Dihydroxy-2,5-dioxohexanoate|C04349	177.039388	-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	137.8310867
(4S)-4,6-Dihydroxy-2,5-dioxohexanoate|C04349	159.028788	-1	[M+H-H2O]+	IBGYNIRCYXIAON-VKHMYHEASA-N	C6H8O6	C([C@@H](C(=O)CO)O)C(=O)C(=O)O	Medium-chain keto acids and derivatives	133.9508317
(4S)-4,6-Dihydroxy-2,5-dioxohexanoate|C04349	199.021388	-1	[M+Na]+	IBGYNIRCYXIAON-VKHMYHEASA-N	C6H8O6	C([C@@H](C(=O)CO)O)C(=O)C(=O)O	Medium-chain keto acids and derivatives	142.4824128
(4S)-4,6-Dihydroxy-2,5-dioxohexanoate|C04349	194.065988	-1	[M+NH4]+	IBGYNIRCYXIAON-VKHMYHEASA-N	C6H8O6	C([C@@H](C(=O)CO)O)C(=O)C(=O)O	Medium-chain keto acids and derivatives	141.4420543
(E)-4-Hydroxyphenylacetaldehyde oxime|C04350	152.0706286	-1	[M+H]+	TVXJJNJGTDWFLD-RMKNXTFCSA-N	C8H9NO2	C1=CC(=CC=C1C/C=N/O)O	1-hydroxy-2-unsubstituted benzenoids	132.6956596
(E)-4-Hydroxyphenylacetaldehyde oxime|C04350	134.0600286	-1	[M+H-H2O]+	TVXJJNJGTDWFLD-RMKNXTFCSA-N	C8H9NO2	C1=CC(=CC=C1C/C=N/O)O	1-hydroxy-2-unsubstituted benzenoids	128.2079841
(E)-4-Hydroxyphenylacetaldehyde oxime|C04350	174.0526286	-1	[M+Na]+	TVXJJNJGTDWFLD-RMKNXTFCSA-N	C8H9NO2	C1=CC(=CC=C1C/C=N/O)O	1-hydroxy-2-unsubstituted benzenoids	138.0873334
(E)-4-Hydroxyphenylacetaldehyde oxime|C04350	169.0972286	-1	[M+NH4]+	TVXJJNJGTDWFLD-RMKNXTFCSA-N	C8H9NO2	C1=CC(=CC=C1C/C=N/O)O	1-hydroxy-2-unsubstituted benzenoids	136.8801892
(R)-2-Methylimino-1-phenylpropan-1-ol|C04351	164.1070141	-1	[M+H]+	WJOBFSVTSCWIDG-JTQLQIEISA-N	C10H13NO	CC(=NC)[C@@H](C1=CC=CC=C1)O	Phenylpropanes	136.2982009
(R)-2-Methylimino-1-phenylpropan-1-ol|C04351	146.0964141	-1	[M+H-H2O]+	WJOBFSVTSCWIDG-JTQLQIEISA-N	C10H13NO	CC(=NC)[C@@H](C1=CC=CC=C1)O	Phenylpropanes	131.8622655
(R)-2-Methylimino-1-phenylpropan-1-ol|C04351	186.0890141	-1	[M+Na]+	WJOBFSVTSCWIDG-JTQLQIEISA-N	C10H13NO	CC(=NC)[C@@H](C1=CC=CC=C1)O	Phenylpropanes	141.6261323
(R)-2-Methylimino-1-phenylpropan-1-ol|C04351	181.1336141	-1	[M+NH4]+	WJOBFSVTSCWIDG-JTQLQIEISA-N	C10H13NO	CC(=NC)[C@@H](C1=CC=CC=C1)O	Phenylpropanes	140.4334123
(R)-4'-Phosphopantothenoyl-L-cysteine|C04352	403.0934881	-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	185.0547045
(R)-4'-Phosphopantothenoyl-L-cysteine|C04352	385.0828881	-1	[M+H-H2O]+	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	182.9979224
(R)-4'-Phosphopantothenoyl-L-cysteine|C04352	425.0754881	-1	[M+Na]+	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	187.4754833
(R)-4'-Phosphopantothenoyl-L-cysteine|C04352	420.1200881	-1	[M+NH4]+	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	186.9383831
1,2-beta-D-Glucuronosyl-D-glucuronate|C04354	371.0820408	-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	181.4078311
1,2-beta-D-Glucuronosyl-D-glucuronate|C04354	353.0714408	-1	[M+H-H2O]+	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	178.636648
1,2-beta-D-Glucuronosyl-D-glucuronate|C04354	393.0640408	-1	[M+Na]+	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	184.6954421
1,2-beta-D-Glucuronosyl-D-glucuronate|C04354	388.1086408	-1	[M+NH4]+	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	183.9634371
1-Deoxy-D-altro-heptulose 7-phosphate|C04359	275.0526688	-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	159.0730044
1-Deoxy-D-altro-heptulose 7-phosphate|C04359	257.0420688	-1	[M+H-H2O]+	QIIZYFWCULOBMW-GBNDHIKLSA-N	C7H15O9P	CC(=O)[C@H]([C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O	Monosaccharide phosphates	155.854668
1-Deoxy-D-altro-heptulose 7-phosphate|C04359	297.0346688	-1	[M+Na]+	QIIZYFWCULOBMW-GBNDHIKLSA-N	C7H15O9P	CC(=O)[C@H]([C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O	Monosaccharide phosphates	162.9114916
1-Deoxy-D-altro-heptulose 7-phosphate|C04359	292.0792688	-1	[M+NH4]+	QIIZYFWCULOBMW-GBNDHIKLSA-N	C7H15O9P	CC(=O)[C@H]([C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O	Monosaccharide phosphates	162.0548272
1-O,2-O,6-O-Trigalloyl-beta-D-glucose|C04360	637.1035641	-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	230.9264101
1-O,2-O,6-O-Trigalloyl-beta-D-glucose|C04360	619.0929641	-1	[M+H-H2O]+	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	229.9388328
1-O,2-O,6-O-Trigalloyl-beta-D-glucose|C04360	659.0855641	-1	[M+Na]+	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	232.0446715
1-O,2-O,6-O-Trigalloyl-beta-D-glucose|C04360	654.1301641	-1	[M+NH4]+	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	231.8009266
3-(2-Carboxyethenyl)-cis,cis-muconate|C04366	213.039388	-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	146.0927043
3-(2-Carboxyethenyl)-cis,cis-muconate|C04366	195.028788	-1	[M+H-H2O]+	WKDXBDTUVVLFQV-JUBDMUOYSA-N	C9H8O6	C(=C/C(=O)O)\C(=CC(=O)O)/C=C\C(=O)O	Tricarboxylic acids and derivatives	142.3902335
3-(2-Carboxyethenyl)-cis,cis-muconate|C04366	235.021388	-1	[M+Na]+	WKDXBDTUVVLFQV-JUBDMUOYSA-N	C9H8O6	C(=C/C(=O)O)\C(=CC(=O)O)/C=C\C(=O)O	Tricarboxylic acids and derivatives	150.5252328
3-(2-Carboxyethenyl)-cis,cis-muconate|C04366	230.065988	-1	[M+NH4]+	WKDXBDTUVVLFQV-JUBDMUOYSA-N	C9H8O6	C(=C/C(=O)O)\C(=CC(=O)O)/C=C\C(=O)O	Tricarboxylic acids and derivatives	149.5343653
3-(3,5-Diiodo-4-hydroxyphenyl)lactate|C04367	434.8585048	-1	[M+H]+	ZPJHINFPRQWKIH-UHFFFAOYSA-N	C9H8I2O4	C1=C(C=C(C(=C1I)O)I)CC(C(=O)O)O	Phenylpropanoic acids	178.6402323
3-(3,5-Diiodo-4-hydroxyphenyl)lactate|C04367	416.8479048	-1	[M+H-H2O]+	ZPJHINFPRQWKIH-UHFFFAOYSA-N	C9H8I2O4	C1=C(C=C(C(=C1I)O)I)CC(C(=O)O)O	Phenylpropanoic acids	175.8593903
3-(3,5-Diiodo-4-hydroxyphenyl)lactate|C04367	456.8405048	-1	[M+Na]+	ZPJHINFPRQWKIH-UHFFFAOYSA-N	C9H8I2O4	C1=C(C=C(C(=C1I)O)I)CC(C(=O)O)O	Phenylpropanoic acids	181.9362335
3-(3,5-Diiodo-4-hydroxyphenyl)lactate|C04367	451.8851048	-1	[M+NH4]+	ZPJHINFPRQWKIH-UHFFFAOYSA-N	C9H8I2O4	C1=C(C=C(C(=C1I)O)I)CC(C(=O)O)O	Phenylpropanoic acids	181.2026587
3-Amino-3-(4-hydroxyphenyl)propanoate|C04368	182.0811933	-1	[M+H]+	JYPHNHPXFNEZBR-UHFFFAOYSA-N	C9H11NO3	C1=CC(=CC=C1C(CC(=O)O)N)O	Beta amino acids and derivatives	140.4951354
3-Amino-3-(4-hydroxyphenyl)propanoate|C04368	164.0705933	-1	[M+H-H2O]+	JYPHNHPXFNEZBR-UHFFFAOYSA-N	C9H11NO3	C1=CC(=CC=C1C(CC(=O)O)N)O	Beta amino acids and derivatives	136.2888032
3-Amino-3-(4-hydroxyphenyl)propanoate|C04368	204.0631933	-1	[M+Na]+	JYPHNHPXFNEZBR-UHFFFAOYSA-N	C9H11NO3	C1=CC(=CC=C1C(CC(=O)O)N)O	Beta amino acids and derivatives	145.5414277
3-Amino-3-(4-hydroxyphenyl)propanoate|C04368	199.1077933	-1	[M+NH4]+	JYPHNHPXFNEZBR-UHFFFAOYSA-N	C9H11NO3	C1=CC(=CC=C1C(CC(=O)O)N)O	Beta amino acids and derivatives	144.412327
3-Mercapto-2-mercaptomethylpropanoate|C04371	153.0038716	-1	[M+H]+	KRHAHEQEKNJCSD-UHFFFAOYSA-N	C4H8O2S2	C(C(CS)C(=O)O)S	Carboxylic acids	133.0987184
3-Mercapto-2-mercaptomethylpropanoate|C04371	134.9932716	-1	[M+H-H2O]+	KRHAHEQEKNJCSD-UHFFFAOYSA-N	C4H8O2S2	C(C(CS)C(=O)O)S	Carboxylic acids	129.1605863
3-Mercapto-2-mercaptomethylpropanoate|C04371	174.9858716	-1	[M+Na]+	KRHAHEQEKNJCSD-UHFFFAOYSA-N	C4H8O2S2	C(C(CS)C(=O)O)S	Carboxylic acids	137.8227839
3-Mercapto-2-mercaptomethylpropanoate|C04371	170.0304716	-1	[M+NH4]+	KRHAHEQEKNJCSD-UHFFFAOYSA-N	C4H8O2S2	C(C(CS)C(=O)O)S	Carboxylic acids	136.7658293
5'-Phosphoribosyl-N-formylglycinamide|C04376	315.0588168	-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	165.4275736
5'-Phosphoribosyl-N-formylglycinamide|C04376	297.0482168	-1	[M+H-H2O]+	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	162.4040171
5'-Phosphoribosyl-N-formylglycinamide|C04376	337.0408168	-1	[M+Na]+	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	169.0255066
5'-Phosphoribosyl-N-formylglycinamide|C04376	332.0854168	-1	[M+NH4]+	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	168.2233344
5,10-Methylenetetrahydromethanopterin|C04377	789.2702664	-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	256.252754
5,10-Methylenetetrahydromethanopterin|C04377	771.2596664	-1	[M+H-H2O]+	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	256.3571718
5,10-Methylenetetrahydromethanopterin|C04377	811.2522664	-1	[M+Na]+	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	256.0563891
5,10-Methylenetetrahydromethanopterin|C04377	806.2968664	-1	[M+NH4]+	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	256.1072327
7-alpha-D-Ribosyladenine 5'-phosphate|C04378	348.0703845	-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	176.3248522
7-alpha-D-Ribosyladenine 5'-phosphate|C04378	330.0597845	-1	[M+H-H2O]+	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	173.3510001
7-alpha-D-Ribosyladenine 5'-phosphate|C04378	370.0523845	-1	[M+Na]+	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	179.8598843
7-alpha-D-Ribosyladenine 5'-phosphate|C04378	365.0969845	-1	[M+NH4]+	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	179.0721029
9,11alpha-Epoxypregn-4-ene-3,20-dione|C04379	329.211145	-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	182.7161998
9,11alpha-Epoxypregn-4-ene-3,20-dione|C04379	311.200545	-1	[M+H-H2O]+	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	179.8384966
9,11alpha-Epoxypregn-4-ene-3,20-dione|C04379	351.193145	-1	[M+Na]+	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	186.1397993
9,11alpha-Epoxypregn-4-ene-3,20-dione|C04379	346.237745	-1	[M+NH4]+	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	185.376569
Dihydrostreptomycin 3'alpha-phosphate|C04382	664.2549506	-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	236.3329743
Dihydrostreptomycin 3'alpha-phosphate|C04382	646.2443506	-1	[M+H-H2O]+	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	235.6890913
Dihydrostreptomycin 3'alpha-phosphate|C04382	686.2369506	-1	[M+Na]+	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	237.0365346
Dihydrostreptomycin 3'alpha-phosphate|C04382	681.2815506	-1	[M+NH4]+	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	236.8858096
Flavonol 3-O-(6-O-malonyl-beta-D-glucoside)|C04385	487.1235117	-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	210.5322956
Flavonol 3-O-(6-O-malonyl-beta-D-glucoside)|C04385	469.1129117	-1	[M+H-H2O]+	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	208.4541594
Flavonol 3-O-(6-O-malonyl-beta-D-glucoside)|C04385	509.1055117	-1	[M+Na]+	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	212.9759395
Flavonol 3-O-(6-O-malonyl-beta-D-glucoside)|C04385	504.1501117	-1	[M+NH4]+	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	212.4339857
N6-Acetyl-LL-2,6-diaminoheptanedioate|C04390	233.1132217	-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	151.7182858
N6-Acetyl-LL-2,6-diaminoheptanedioate|C04390	215.1026217	-1	[M+H-H2O]+	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	148.2940674
N6-Acetyl-LL-2,6-diaminoheptanedioate|C04390	255.0952217	-1	[M+Na]+	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	155.8102035
N6-Acetyl-LL-2,6-diaminoheptanedioate|C04390	250.1398217	-1	[M+NH4]+	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	154.896209
P1,P4-Bis(5'-xanthosyl) tetraphosphate|C04392	871.0134258	-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	240.8540322
P1,P4-Bis(5'-xanthosyl) tetraphosphate|C04392	853.0028258	-1	[M+H-H2O]+	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	241.068871
P1,P4-Bis(5'-xanthosyl) tetraphosphate|C04392	892.9954258	-1	[M+Na]+	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	240.5203558
P1,P4-Bis(5'-xanthosyl) tetraphosphate|C04392	888.0400258	-1	[M+NH4]+	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	240.6023899
S-Methyl-3-phospho-1-thio-D-glycerate|C04399	216.9930457	-1	[M+H]+	VSSDMJHMYISZJU-GSVOUGTGSA-N	C4H9O6PS	CSC(=O)[C@@H](COP(=O)(O)O)O	Monoalkyl phosphates	145.398868
S-Methyl-3-phospho-1-thio-D-glycerate|C04399	198.9824457	-1	[M+H-H2O]+	VSSDMJHMYISZJU-GSVOUGTGSA-N	C4H9O6PS	CSC(=O)[C@@H](COP(=O)(O)O)O	Monoalkyl phosphates	141.899694
S-Methyl-3-phospho-1-thio-D-glycerate|C04399	238.9750457	-1	[M+Na]+	VSSDMJHMYISZJU-GSVOUGTGSA-N	C4H9O6PS	CSC(=O)[C@@H](COP(=O)(O)O)O	Monoalkyl phosphates	149.5829108
S-Methyl-3-phospho-1-thio-D-glycerate|C04399	234.0196457	-1	[M+NH4]+	VSSDMJHMYISZJU-GSVOUGTGSA-N	C4H9O6PS	CSC(=O)[C@@H](COP(=O)(O)O)O	Monoalkyl phosphates	148.6480901
beta-D-Glucosyl-1-phosphoundecaprenol|C04403	1009.725622	-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	318.5111099
beta-D-Glucosyl-1-phosphoundecaprenol|C04403	991.715022	-1	[M+H-H2O]+	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	318.2754602
beta-D-Glucosyl-1-phosphoundecaprenol|C04403	1031.707622	-1	[M+Na]+	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	318.7708894
beta-D-Glucosyl-1-phosphoundecaprenol|C04403	1026.752222	-1	[M+NH4]+	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	318.7149846
trans-4-Hydroxycyclohexanecarboxylate|C04404	145.0859443	-1	[M+H]+	HCFRWBBJISAZNK-UHFFFAOYSA-N	C7H12O3	C1CC(CCC1C(=O)O)O	Cyclohexanols	133.1530757
trans-4-Hydroxycyclohexanecarboxylate|C04404	127.0753443	-1	[M+H-H2O]+	HCFRWBBJISAZNK-UHFFFAOYSA-N	C7H12O3	C1CC(CCC1C(=O)O)O	Cyclohexanols	128.7029877
trans-4-Hydroxycyclohexanecarboxylate|C04404	167.0679443	-1	[M+Na]+	HCFRWBBJISAZNK-UHFFFAOYSA-N	C7H12O3	C1CC(CCC1C(=O)O)O	Cyclohexanols	138.4993437
trans-4-Hydroxycyclohexanecarboxylate|C04404	162.1125443	-1	[M+NH4]+	HCFRWBBJISAZNK-UHFFFAOYSA-N	C7H12O3	C1CC(CCC1C(=O)O)O	Cyclohexanols	137.30239
(2S,3S)-3-Hydroxy-2-methylbutanoyl-CoA|C04405	868.1749388	-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	260.8554845
(2S,3S)-3-Hydroxy-2-methylbutanoyl-CoA|C04405	850.1643388	-1	[M+H-H2O]+	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	261.3250548
(2S,3S)-3-Hydroxy-2-methylbutanoyl-CoA|C04405	890.1569388	-1	[M+Na]+	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	260.2202148
(2S,3S)-3-Hydroxy-2-methylbutanoyl-CoA|C04405	885.2015388	-1	[M+NH4]+	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	260.3693429
2-Amino-3-carboxymuconate semialdehyde|C04409	186.0397224	-1	[M+H]+	KACPVQQHDVBVFC-OIFXTYEKSA-N	C7H7NO5	C(=C\C(=C(/C(=O)O)\N)\C(=O)O)\C=O	Alpha amino acids	140.3834489
2-Amino-3-carboxymuconate semialdehyde|C04409	168.0291224	-1	[M+H-H2O]+	KACPVQQHDVBVFC-OIFXTYEKSA-N	C7H7NO5	C(=C\C(=C(/C(=O)O)\N)\C(=O)O)\C=O	Alpha amino acids	136.5384223
2-Amino-3-carboxymuconate semialdehyde|C04409	208.0217224	-1	[M+Na]+	KACPVQQHDVBVFC-OIFXTYEKSA-N	C7H7NO5	C(=C\C(=C(/C(=O)O)\N)\C(=O)O)\C=O	Alpha amino acids	144.9911591
2-Amino-3-carboxymuconate semialdehyde|C04409	203.0663224	-1	[M+NH4]+	KACPVQQHDVBVFC-OIFXTYEKSA-N	C7H7NO5	C(=C\C(=C(/C(=O)O)\N)\C(=O)O)\C=O	Alpha amino acids	143.960691
(2R,3S)-3-Isopropylmalate|C04411	177.0757736	-1	[M+H]+	RNQHMTFBUSSBJQ-CRCLSJGQSA-N	C7H12O5	CC(C)[C@@H]([C@H](C(=O)O)O)C(=O)O	Hydroxy fatty acids	139.6492784
(2R,3S)-3-Isopropylmalate|C04411	159.0651736	-1	[M+H-H2O]+	RNQHMTFBUSSBJQ-CRCLSJGQSA-N	C7H12O5	CC(C)[C@@H]([C@H](C(=O)O)O)C(=O)O	Hydroxy fatty acids	135.8633601
(2R,3S)-3-Isopropylmalate|C04411	199.0577736	-1	[M+Na]+	RNQHMTFBUSSBJQ-CRCLSJGQSA-N	C7H12O5	CC(C)[C@@H]([C@H](C(=O)O)O)C(=O)O	Hydroxy fatty acids	144.185421
(2R,3S)-3-Isopropylmalate|C04411	194.1023736	-1	[M+NH4]+	RNQHMTFBUSSBJQ-CRCLSJGQSA-N	C7H12O5	CC(C)[C@@H]([C@H](C(=O)O)O)C(=O)O	Hydroxy fatty acids	143.1710308
4-O-beta-D-Glucosyl-4-hydroxycinnamate|C04415	327.1074677	-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	175.7810089
4-O-beta-D-Glucosyl-4-hydroxycinnamate|C04415	309.0968677	-1	[M+H-H2O]+	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	172.7129692
4-O-beta-D-Glucosyl-4-hydroxycinnamate|C04415	349.0894677	-1	[M+Na]+	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	179.4318835
4-O-beta-D-Glucosyl-4-hydroxycinnamate|C04415	344.1340677	-1	[M+NH4]+	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	178.6179061
5alpha-Ergosta-7,22-diene-3beta,5-diol|C04416	415.3570811	-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	207.5770762
5alpha-Ergosta-7,22-diene-3beta,5-diol|C04416	397.3464811	-1	[M+H-H2O]+	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	205.503477
5alpha-Ergosta-7,22-diene-3beta,5-diol|C04416	437.3390811	-1	[M+Na]+	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	210.0291742
5alpha-Ergosta-7,22-diene-3beta,5-diol|C04416	432.3836811	-1	[M+NH4]+	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	209.4839769
N-Acetyl-L-phenylalanyl-L-diiodotyrosine|C04418	622.9534679	-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	214.3497064
N-Acetyl-L-phenylalanyl-L-diiodotyrosine|C04418	604.9428679	-1	[M+H-H2O]+	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	212.9636536
N-Acetyl-L-phenylalanyl-L-diiodotyrosine|C04418	644.9354679	-1	[M+Na]+	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	215.948832
N-Acetyl-L-phenylalanyl-L-diiodotyrosine|C04418	639.9800679	-1	[M+NH4]+	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	215.5972187
D-Fructofuranose 1,2':2,3'-dianhydride|C04420	325.112947	-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	173.3522912
D-Fructofuranose 1,2':2,3'-dianhydride|C04420	307.102347	-1	[M+H-H2O]+	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	170.3299078
D-Fructofuranose 1,2':2,3'-dianhydride|C04420	347.094947	-1	[M+Na]+	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	176.9476635
D-Fructofuranose 1,2':2,3'-dianhydride|C04420	342.139547	-1	[M+NH4]+	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	176.146176
N-Succinyl-LL-2,6-diaminoheptanedioate|C04421	291.1187011	-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	163.0815935
N-Succinyl-LL-2,6-diaminoheptanedioate|C04421	273.1081011	-1	[M+H-H2O]+	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	160.161161
N-Succinyl-LL-2,6-diaminoheptanedioate|C04421	313.1007011	-1	[M+Na]+	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	166.557192
N-Succinyl-LL-2,6-diaminoheptanedioate|C04421	308.1453011	-1	[M+NH4]+	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	165.7822588
Nicotinamide hypoxanthine dinucleotide|C04423	666.1082626	-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	230.5867132
Nicotinamide hypoxanthine dinucleotide|C04423	648.0976626	-1	[M+H-H2O]+	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	229.8757159
Nicotinamide hypoxanthine dinucleotide|C04423	688.0902626	-1	[M+Na]+	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	231.3701677
Nicotinamide hypoxanthine dinucleotide|C04423	683.1348626	-1	[M+NH4]+	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	231.2016267
S-(2-Methylpropanoyl)-dihydrolipoamide|C04424	278.1243212	-1	[M+H]+	UEFURMXXHJCLJP-UHFFFAOYSA-N	C12H23NO2S2	CC(C)C(=O)SCCC(CCCCC(=O)N)S	Fatty amides	163.7083365
S-(2-Methylpropanoyl)-dihydrolipoamide|C04424	260.1137212	-1	[M+H-H2O]+	UEFURMXXHJCLJP-UHFFFAOYSA-N	C12H23NO2S2	CC(C)C(=O)SCCC(CCCCC(=O)N)S	Fatty amides	160.8369465
S-(2-Methylpropanoyl)-dihydrolipoamide|C04424	300.1063212	-1	[M+Na]+	UEFURMXXHJCLJP-UHFFFAOYSA-N	C12H23NO2S2	CC(C)C(=O)SCCC(CCCCC(=O)N)S	Fatty amides	167.1253696
S-(2-Methylpropanoyl)-dihydrolipoamide|C04424	295.1509212	-1	[M+NH4]+	UEFURMXXHJCLJP-UHFFFAOYSA-N	C12H23NO2S2	CC(C)C(=O)SCCC(CCCCC(=O)N)S	Fatty amides	166.3635146
S-Adenosyl-4-methylthio-2-oxobutanoate|C04425	399.1207295	-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	186.7480999
S-Adenosyl-4-methylthio-2-oxobutanoate|C04425	381.1101295	-1	[M+H-H2O]+	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	184.5531289
S-Adenosyl-4-methylthio-2-oxobutanoate|C04425	421.1027295	-1	[M+Na]+	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	189.3356901
S-Adenosyl-4-methylthio-2-oxobutanoate|C04425	416.1473295	-1	[M+NH4]+	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	188.7611656
UDP-N-acetyl-D-galactosamine 4-sulfate|C04426	688.0456847	-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	228.0960131
UDP-N-acetyl-D-galactosamine 4-sulfate|C04426	670.0350847	-1	[M+H-H2O]+	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	227.3762345
UDP-N-acetyl-D-galactosamine 4-sulfate|C04426	710.0276847	-1	[M+Na]+	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	228.8891586
UDP-N-acetyl-D-galactosamine 4-sulfate|C04426	705.0722847	-1	[M+NH4]+	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	228.7185299
alpha-D-Galactosyl-N-acetyllactosamine|C04428	546.2028843	-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	220.0098002
alpha-D-Galactosyl-N-acetyllactosamine|C04428	528.1922843	-1	[M+H-H2O]+	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	218.6759135
alpha-D-Galactosyl-N-acetyllactosamine|C04428	568.1848843	-1	[M+Na]+	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	221.5489079
alpha-D-Galactosyl-N-acetyllactosamine|C04428	563.2294843	-1	[M+NH4]+	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	221.2104789
cis-4-Carboxymethylenebut-2-en-4-olide|C04431	141.0182586	-1	[M+H]+	AYFXPGXAZMFWNH-ONEGZZNKSA-N	C6H4O4	C\1=CC(=O)O/C1=C/C(=O)O	Butenolides	128.822873
cis-4-Carboxymethylenebut-2-en-4-olide|C04431	123.0076586	-1	[M+H-H2O]+	AYFXPGXAZMFWNH-ONEGZZNKSA-N	C6H4O4	C\1=CC(=O)O/C1=C/C(=O)O	Butenolides	124.1750752
cis-4-Carboxymethylenebut-2-en-4-olide|C04431	163.0002586	-1	[M+Na]+	AYFXPGXAZMFWNH-ONEGZZNKSA-N	C6H4O4	C\1=CC(=O)O/C1=C/C(=O)O	Butenolides	134.4112301
cis-4-Carboxymethylenebut-2-en-4-olide|C04431	158.0448586	-1	[M+NH4]+	AYFXPGXAZMFWNH-ONEGZZNKSA-N	C6H4O4	C\1=CC(=O)O/C1=C/C(=O)O	Butenolides	133.1596314
(E)-3,7-Dimethylocta-1,6-diene-3,8-diol|C04433	171.13798	-1	[M+H]+	NSMIMJYEKVSYMT-RMKNXTFCSA-N	C10H18O2	C/C(=C\CCC(C)(C=C)O)/CO	Acyclic monoterpenoids	141.8939937
(E)-3,7-Dimethylocta-1,6-diene-3,8-diol|C04433	153.12738	-1	[M+H-H2O]+	NSMIMJYEKVSYMT-RMKNXTFCSA-N	C10H18O2	C/C(=C\CCC(C)(C=C)O)/CO	Acyclic monoterpenoids	137.9496044
(E)-3,7-Dimethylocta-1,6-diene-3,8-diol|C04433	193.11998	-1	[M+Na]+	NSMIMJYEKVSYMT-RMKNXTFCSA-N	C10H18O2	C/C(=C\CCC(C)(C=C)O)/CO	Acyclic monoterpenoids	146.6249989
(E)-3,7-Dimethylocta-1,6-diene-3,8-diol|C04433	188.16458	-1	[M+NH4]+	NSMIMJYEKVSYMT-RMKNXTFCSA-N	C10H18O2	C/C(=C\CCC(C)(C=C)O)/CO	Acyclic monoterpenoids	145.5665446
(1E)-4-Oxobut-1-ene-1,2,4-tricarboxylate|C04434	203.0186526	-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	142.7558959
(1E)-4-Oxobut-1-ene-1,2,4-tricarboxylate|C04434	185.0080526	-1	[M+H-H2O]+	ODTDYYZJDQGKQT-NSCUHMNNSA-N	C7H6O7	C(/C(=C\C(=O)O)/C(=O)O)C(=O)C(=O)O	Tricarboxylic acids and derivatives	139.0192452
(1E)-4-Oxobut-1-ene-1,2,4-tricarboxylate|C04434	225.0006526	-1	[M+Na]+	ODTDYYZJDQGKQT-NSCUHMNNSA-N	C7H6O7	C(/C(=C\C(=O)O)/C(=O)O)C(=O)C(=O)O	Tricarboxylic acids and derivatives	147.2304839
(1E)-4-Oxobut-1-ene-1,2,4-tricarboxylate|C04434	220.0452526	-1	[M+NH4]+	ODTDYYZJDQGKQT-NSCUHMNNSA-N	C7H6O7	C(/C(=C\C(=O)O)/C(=O)O)C(=O)C(=O)O	Tricarboxylic acids and derivatives	146.2301036
(Z)-2-Methyl-5-isopropylhexa-2,5-dienal|C04435	153.1274153	-1	[M+H]+	KDMDLRXLBMMBSU-UITAMQMPSA-N	C10H16O	CC(C)C(=C)C/C=C(/C)\C=O	Acyclic monoterpenoids	135.4905712
(Z)-2-Methyl-5-isopropylhexa-2,5-dienal|C04435	135.1168153	-1	[M+H-H2O]+	KDMDLRXLBMMBSU-UITAMQMPSA-N	C10H16O	CC(C)C(=C)C/C=C(/C)\C=O	Acyclic monoterpenoids	131.4534409
(Z)-2-Methyl-5-isopropylhexa-2,5-dienal|C04435	175.1094153	-1	[M+Na]+	KDMDLRXLBMMBSU-UITAMQMPSA-N	C10H16O	CC(C)C(=C)C/C=C(/C)\C=O	Acyclic monoterpenoids	140.3355579
(Z)-2-Methyl-5-isopropylhexa-2,5-dienal|C04435	170.1540153	-1	[M+NH4]+	KDMDLRXLBMMBSU-UITAMQMPSA-N	C10H16O	CC(C)C(=C)C/C=C(/C)\C=O	Acyclic monoterpenoids	139.2513363
1-(5-Phosphoribosyl)imidazole-4-acetate|C04437	339.0588168	-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	172.5436652
1-(5-Phosphoribosyl)imidazole-4-acetate|C04437	321.0482168	-1	[M+H-H2O]+	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	169.6202824
1-(5-Phosphoribosyl)imidazole-4-acetate|C04437	361.0408168	-1	[M+Na]+	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	176.0178875
1-(5-Phosphoribosyl)imidazole-4-acetate|C04437	356.0854168	-1	[M+NH4]+	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	175.2437385
3-O-Methylquercetin|C04443	317.0656028	-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	171.5326889
3-O-Methylquercetin|C04443	299.0550028	-1	[M+H-H2O]+	WEPBGSIAWZTEJR-UHFFFAOYSA-N	C16H12O7	COC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O	3-O-methylated flavonoids	167.9274255
3-O-Methylquercetin|C04443	339.0476028	-1	[M+Na]+	WEPBGSIAWZTEJR-UHFFFAOYSA-N	C16H12O7	COC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O	3-O-methylated flavonoids	175.8390994
3-O-Methylquercetin|C04443	334.0922028	-1	[M+NH4]+	WEPBGSIAWZTEJR-UHFFFAOYSA-N	C16H12O7	COC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O	3-O-methylated flavonoids	174.8773697
3,7,4'-Tri-O-methylquercetin|C04444	345.096903	-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	179.8727738
3,7,4'-Tri-O-methylquercetin|C04444	327.086303	-1	[M+H-H2O]+	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	176.5184988
3,7,4'-Tri-O-methylquercetin|C04444	367.078903	-1	[M+Na]+	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	183.8728583
3,7,4'-Tri-O-methylquercetin|C04444	362.123503	-1	[M+NH4]+	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	182.9801758
3,4-Dehydrothiomorpholine-3-carboxylate|C04445	146.0270495	-1	[M+H]+	HRXJCQXGAHSUJC-UHFFFAOYSA-N	C5H7NO2S	C1CSCC(=N1)C(=O)O	Ketimines	128.5740599
3,4-Dehydrothiomorpholine-3-carboxylate|C04445	128.0164495	-1	[M+H-H2O]+	HRXJCQXGAHSUJC-UHFFFAOYSA-N	C5H7NO2S	C1CSCC(=N1)C(=O)O	Ketimines	124.0484871
3,4-Dehydrothiomorpholine-3-carboxylate|C04445	168.0090495	-1	[M+Na]+	HRXJCQXGAHSUJC-UHFFFAOYSA-N	C5H7NO2S	C1CSCC(=N1)C(=O)O	Ketimines	134.0129554
3,4-Dehydrothiomorpholine-3-carboxylate|C04445	163.0536495	-1	[M+NH4]+	HRXJCQXGAHSUJC-UHFFFAOYSA-N	C5H7NO2S	C1CSCC(=N1)C(=O)O	Ketimines	132.7950745
3-(3,4-Dihydroxypyridin-1-yl)-L-alanine|C04446	200.0791819	-1	[M+H]+	PWDJFVLCTVHYOX-YFKPBYRVSA-O	C8H11N2O4	C1=C[N+](=CC(=C1O)O)C[C@@H](C(=O)O)N	L-alpha-amino acids	141.3301459
3-(3,4-Dihydroxypyridin-1-yl)-L-alanine|C04446	182.0685819	-1	[M+H-H2O]+	PWDJFVLCTVHYOX-YFKPBYRVSA-O	C8H11N2O4	C1=C[N+](=CC(=C1O)O)C[C@@H](C(=O)O)N	L-alpha-amino acids	137.3494189
3-(3,4-Dihydroxypyridin-1-yl)-L-alanine|C04446	222.0611819	-1	[M+Na]+	PWDJFVLCTVHYOX-YFKPBYRVSA-O	C8H11N2O4	C1=C[N+](=CC(=C1O)O)C[C@@H](C(=O)O)N	L-alpha-amino acids	146.1002928
3-(3,4-Dihydroxypyridin-1-yl)-L-alanine|C04446	217.1057819	-1	[M+NH4]+	PWDJFVLCTVHYOX-YFKPBYRVSA-O	C8H11N2O4	C1=C[N+](=CC(=C1O)O)C[C@@H](C(=O)O)N	L-alpha-amino acids	145.0335139
3-Carboxy-4-methoxy-N-methyl-2-pyridone|C04447	184.0604578	-1	[M+H]+	RYHGOZKWYMCMKG-UHFFFAOYSA-N	C8H9NO4	CN1C=CC(=C(C1=O)C(=O)O)OC	Pyridinecarboxylic acids	138.7079414
3-Carboxy-4-methoxy-N-methyl-2-pyridone|C04447	166.0498578	-1	[M+H-H2O]+	RYHGOZKWYMCMKG-UHFFFAOYSA-N	C8H9NO4	CN1C=CC(=C(C1=O)C(=O)O)OC	Pyridinecarboxylic acids	134.4301571
3-Carboxy-4-methoxy-N-methyl-2-pyridone|C04447	206.0424578	-1	[M+Na]+	RYHGOZKWYMCMKG-UHFFFAOYSA-N	C8H9NO4	CN1C=CC(=C(C1=O)C(=O)O)OC	Pyridinecarboxylic acids	143.8415632
3-Carboxy-4-methoxy-N-methyl-2-pyridone|C04447	201.0870578	-1	[M+NH4]+	RYHGOZKWYMCMKG-UHFFFAOYSA-N	C8H9NO4	CN1C=CC(=C(C1=O)C(=O)O)OC	Pyridinecarboxylic acids	142.6927653
4-Nitrophenol-alpha-D-galactopyranoside|C04452	302.0870666	-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	168.8246268
4-Nitrophenol-alpha-D-galactopyranoside|C04452	284.0764666	-1	[M+H-H2O]+	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	165.4932613
4-Nitrophenol-alpha-D-galactopyranoside|C04452	324.0690666	-1	[M+Na]+	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	172.7970307
4-Nitrophenol-alpha-D-galactopyranoside|C04452	319.1136666	-1	[M+NH4]+	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	171.9105647
4alpha-Methyl-5alpha-cholest-7-en-3-one|C04453	399.3621665	-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	205.6876111
4alpha-Methyl-5alpha-cholest-7-en-3-one|C04453	381.3515665	-1	[M+H-H2O]+	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	203.5673071
4alpha-Methyl-5alpha-cholest-7-en-3-one|C04453	421.3441665	-1	[M+Na]+	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	208.1980407
4alpha-Methyl-5alpha-cholest-7-en-3-one|C04453	416.3887665	-1	[M+NH4]+	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	207.6395682
5-Amino-6-(5'-phospho-D-ribitylamino)uracil|C04454	357.0806149	-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	174.8047269
5-Amino-6-(5'-phospho-D-ribitylamino)uracil|C04454	339.0700149	-1	[M+H-H2O]+	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	172.0678852
5-Amino-6-(5'-phospho-D-ribitylamino)uracil|C04454	379.0626149	-1	[M+Na]+	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	178.0519299
5-Amino-6-(5'-phospho-D-ribitylamino)uracil|C04454	374.1072149	-1	[M+NH4]+	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	177.3288901
Dihydrostreptomycin 6,3''-bis-phosphate|C04458	744.2212811	-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	244.2886139
Dihydrostreptomycin 6,3''-bis-phosphate|C04458	726.2106811	-1	[M+H-H2O]+	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	244.0333495
Dihydrostreptomycin 6,3''-bis-phosphate|C04458	766.2032811	-1	[M+Na]+	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	244.5225255
Dihydrostreptomycin 6,3''-bis-phosphate|C04458	761.2478811	-1	[M+NH4]+	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	244.477215
N-Acetyl-D-glucosamine 1,6-bisphosphate|C04461	382.0298984	-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	179.2598928
N-Acetyl-D-glucosamine 1,6-bisphosphate|C04461	364.0192984	-1	[M+H-H2O]+	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	176.5774962
N-Acetyl-D-glucosamine 1,6-bisphosphate|C04461	404.0118984	-1	[M+Na]+	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	182.4397224
N-Acetyl-D-glucosamine 1,6-bisphosphate|C04461	399.0564984	-1	[M+NH4]+	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	181.7319561
N-Succinyl-2-L-amino-6-oxoheptanedioate|C04462	290.0870666	-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	161.9087743
N-Succinyl-2-L-amino-6-oxoheptanedioate|C04462	272.0764666	-1	[M+H-H2O]+	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	158.9499113
N-Succinyl-2-L-amino-6-oxoheptanedioate|C04462	312.0690666	-1	[M+Na]+	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	165.4312187
N-Succinyl-2-L-amino-6-oxoheptanedioate|C04462	307.1136666	-1	[M+NH4]+	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	164.6457315
(+)-cis-3,4-Dihydrophenanthrene-3,4-diol|C04468	213.0910297	-1	[M+H]+	FOTICWSJABVKPW-JSGCOSHPSA-N	C14H12O2	C1=CC=C2C(=C1)C=CC3=C2[C@H]([C@H](C=C3)O)O	Phenanthrols	149.2250491
(+)-cis-3,4-Dihydrophenanthrene-3,4-diol|C04468	195.0804297	-1	[M+H-H2O]+	FOTICWSJABVKPW-JSGCOSHPSA-N	C14H12O2	C1=CC=C2C(=C1)C=CC3=C2[C@H]([C@H](C=C3)O)O	Phenanthrols	145.0144604
(+)-cis-3,4-Dihydrophenanthrene-3,4-diol|C04468	235.0730297	-1	[M+Na]+	FOTICWSJABVKPW-JSGCOSHPSA-N	C14H12O2	C1=CC=C2C(=C1)C=CC3=C2[C@H]([C@H](C=C3)O)O	Phenanthrols	154.2747029
(+)-cis-3,4-Dihydrophenanthrene-3,4-diol|C04468	230.1176297	-1	[M+NH4]+	FOTICWSJABVKPW-JSGCOSHPSA-N	C14H12O2	C1=CC=C2C(=C1)C=CC3=C2[C@H]([C@H](C=C3)O)O	Phenanthrols	153.1450179
(+/-)-2-(4'-Isobutylphenyl)propionitrile|C04469	188.1433997	-1	[M+H]+	PKQKHWNHCKNYSW-UHFFFAOYSA-N	C13H17N	CC(C)CC1=CC=C(C=C1)C(C)C#N	Aromatic monoterpenoids	141.2386051
(+/-)-2-(4'-Isobutylphenyl)propionitrile|C04469	170.1327997	-1	[M+H-H2O]+	PKQKHWNHCKNYSW-UHFFFAOYSA-N	C13H17N	CC(C)CC1=CC=C(C=C1)C(C)C#N	Aromatic monoterpenoids	137.0439974
(+/-)-2-(4'-Isobutylphenyl)propionitrile|C04469	210.1253997	-1	[M+Na]+	PKQKHWNHCKNYSW-UHFFFAOYSA-N	C13H17N	CC(C)CC1=CC=C(C=C1)C(C)C#N	Aromatic monoterpenoids	146.271913
(+/-)-2-(4'-Isobutylphenyl)propionitrile|C04469	205.1699997	-1	[M+NH4]+	PKQKHWNHCKNYSW-UHFFFAOYSA-N	C13H17N	CC(C)CC1=CC=C(C=C1)C(C)C#N	Aromatic monoterpenoids	145.1456107
1D-myo-Inositol 1,3,4,6-tetrakisphosphate|C04477	500.9360103	-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	194.6678292
1D-myo-Inositol 1,3,4,6-tetrakisphosphate|C04477	482.9254103	-1	[M+H-H2O]+	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	192.791528
1D-myo-Inositol 1,3,4,6-tetrakisphosphate|C04477	522.9180103	-1	[M+Na]+	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	196.8641665
1D-myo-Inositol 1,3,4,6-tetrakisphosphate|C04477	517.9626103	-1	[M+NH4]+	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	196.3780511
3-Deoxy-D-manno-octulosonate 8-phosphate|C04478	319.0424981	-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	167.2047517
3-Deoxy-D-manno-octulosonate 8-phosphate|C04478	301.0318981	-1	[M+H-H2O]+	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	164.269693
3-Deoxy-D-manno-octulosonate 8-phosphate|C04478	341.0244981	-1	[M+Na]+	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	170.6964256
3-Deoxy-D-manno-octulosonate 8-phosphate|C04478	336.0690981	-1	[M+NH4]+	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	169.9180372
2-Hydroxy-6-oxonona-2,4-diene-1,9-dioate|C04479	215.0550381	-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	146.8712509
2-Hydroxy-6-oxonona-2,4-diene-1,9-dioate|C04479	197.0444381	-1	[M+H-H2O]+	RFENOVFRMPRRJI-AFCKVHGPSA-N	C9H10O6	C(CC(=O)O)C(=O)/C=C\C=C(/C(=O)O)\O	Medium-chain keto acids and derivatives	143.1901872
2-Hydroxy-6-oxonona-2,4-diene-1,9-dioate|C04479	237.0370381	-1	[M+Na]+	RFENOVFRMPRRJI-AFCKVHGPSA-N	C9H10O6	C(CC(=O)O)C(=O)/C=C\C=C(/C(=O)O)\O	Medium-chain keto acids and derivatives	151.277646
2-Hydroxy-6-oxonona-2,4-diene-1,9-dioate|C04479	232.0816381	-1	[M+NH4]+	RFENOVFRMPRRJI-AFCKVHGPSA-N	C9H10O6	C(CC(=O)O)C(=O)/C=C\C=C(/C(=O)O)\O	Medium-chain keto acids and derivatives	150.2926696
3-Carboxy-2-hydroxymuconate semialdehyde|C04480	187.023738	-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	140.3980336
3-Carboxy-2-hydroxymuconate semialdehyde|C04480	169.013138	-1	[M+H-H2O]+	LIQFCFWZDVYJBA-TZFCGSKZSA-N	C7H6O6	C(=C/O)\C=C(\C(=O)C(=O)O)/C(=O)O	Medium-chain keto acids and derivatives	136.5427038
3-Carboxy-2-hydroxymuconate semialdehyde|C04480	209.005738	-1	[M+Na]+	LIQFCFWZDVYJBA-TZFCGSKZSA-N	C7H6O6	C(=C/O)\C=C(\C(=O)C(=O)O)/C(=O)O	Medium-chain keto acids and derivatives	145.0182883
3-Carboxy-2-hydroxymuconate semialdehyde|C04480	204.050338	-1	[M+NH4]+	LIQFCFWZDVYJBA-TZFCGSKZSA-N	C7H6O6	C(=C/O)\C=C(\C(=O)C(=O)O)/C(=O)O	Medium-chain keto acids and derivatives	143.9849954
Deoxycholic acid|C04483	393.2999601	-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	201.274182
Deoxycholic acid|C04483	375.2893601	-1	[M+H-H2O]+	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	199.0659802
Deoxycholic acid|C04483	415.2819601	-1	[M+Na]+	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	203.8837699
Deoxycholic acid|C04483	410.3265601	-1	[M+NH4]+	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	203.3037254
4-Carboxy-2-hydroxymuconate semialdehyde|C04484	187.023738	-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	140.2191855
4-Carboxy-2-hydroxymuconate semialdehyde|C04484	169.013138	-1	[M+H-H2O]+	QZWBTDVXBPUISR-MVJNYCIBSA-N	C7H6O6	C(=C/O)\C(=C/C(=O)C(=O)O)\C(=O)O	Medium-chain keto acids and derivatives	136.3611631
4-Carboxy-2-hydroxymuconate semialdehyde|C04484	209.005738	-1	[M+Na]+	QZWBTDVXBPUISR-MVJNYCIBSA-N	C7H6O6	C(=C/O)\C(=C/C(=O)C(=O)O)\C(=O)O	Medium-chain keto acids and derivatives	144.8427638
4-Carboxy-2-hydroxymuconate semialdehyde|C04484	204.050338	-1	[M+NH4]+	QZWBTDVXBPUISR-MVJNYCIBSA-N	C7H6O6	C(=C/O)\C(=C/C(=O)C(=O)O)\C(=O)O	Medium-chain keto acids and derivatives	143.8087181
5-(4-Acetoxybut-1-ynyl)-2,2'-bithiophene|C04485	277.0351717	-1	[M+H]+	KHPAKGUGOFYJNA-UHFFFAOYSA-N	C14H12O2S2	CC(=O)OCCC#CC1=CC=C(S1)C2=CC=CS2	Bi- and oligothiophenes	159.9464178
5-(4-Acetoxybut-1-ynyl)-2,2'-bithiophene|C04485	259.0245717	-1	[M+H-H2O]+	KHPAKGUGOFYJNA-UHFFFAOYSA-N	C14H12O2S2	CC(=O)OCCC#CC1=CC=C(S1)C2=CC=CS2	Bi- and oligothiophenes	156.2911793
5-(4-Acetoxybut-1-ynyl)-2,2'-bithiophene|C04485	299.0171717	-1	[M+Na]+	KHPAKGUGOFYJNA-UHFFFAOYSA-N	C14H12O2S2	CC(=O)OCCC#CC1=CC=C(S1)C2=CC=CS2	Bi- and oligothiophenes	164.3163075
5-(4-Acetoxybut-1-ynyl)-2,2'-bithiophene|C04485	294.0617717	-1	[M+NH4]+	KHPAKGUGOFYJNA-UHFFFAOYSA-N	C14H12O2S2	CC(=O)OCCC#CC1=CC=C(S1)C2=CC=CS2	Bi- and oligothiophenes	163.3400333
5-(4-Hydroxybut-1-ynyl)-2,2'-bithiophene|C04486	235.024607	-1	[M+H]+	ASKPCVROMAYWEF-UHFFFAOYSA-N	C12H10OS2	C1=CSC(=C1)C2=CC=C(S2)C#CCCO	Bi- and oligothiophenes	149.0204615
5-(4-Hydroxybut-1-ynyl)-2,2'-bithiophene|C04486	217.014007	-1	[M+H-H2O]+	ASKPCVROMAYWEF-UHFFFAOYSA-N	C12H10OS2	C1=CSC(=C1)C2=CC=C(S2)C#CCCO	Bi- and oligothiophenes	144.9745686
5-(4-Hydroxybut-1-ynyl)-2,2'-bithiophene|C04486	257.006607	-1	[M+Na]+	ASKPCVROMAYWEF-UHFFFAOYSA-N	C12H10OS2	C1=CSC(=C1)C2=CC=C(S2)C#CCCO	Bi- and oligothiophenes	153.8685025
5-(4-Hydroxybut-1-ynyl)-2,2'-bithiophene|C04486	252.051207	-1	[M+NH4]+	ASKPCVROMAYWEF-UHFFFAOYSA-N	C12H10OS2	C1=CSC(=C1)C2=CC=C(S2)C#CCCO	Bi- and oligothiophenes	152.7843196
5-Methyl-5,6,7,8-tetrahydromethanopterin|C04488	791.2859164	-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	259.2010606
5-Methyl-5,6,7,8-tetrahydromethanopterin|C04488	773.2753164	-1	[M+H-H2O]+	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	259.3015232
5-Methyl-5,6,7,8-tetrahydromethanopterin|C04488	813.2679164	-1	[M+Na]+	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	259.0097114
5-Methyl-5,6,7,8-tetrahydromethanopterin|C04488	808.3125164	-1	[M+NH4]+	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	259.0594064
5-Methyltetrahydropteroyltri-L-glutamate|C04489	718.279118	-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	245.507
5-Methyltetrahydropteroyltri-L-glutamate|C04489	700.268518	-1	[M+H-H2O]+	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	245.4432807
5-Methyltetrahydropteroyltri-L-glutamate|C04489	740.261118	-1	[M+Na]+	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	245.5114591
5-Methyltetrahydropteroyltri-L-glutamate|C04489	735.305718	-1	[M+NH4]+	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	245.5174576
Cyanidin-3-rhamnoglucoside chloride|C04491	631.1424482	-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	240.9490851
Cyanidin-3-rhamnoglucoside chloride|C04491	613.1318482	-1	[M+H-H2O]+	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	239.8787386
Cyanidin-3-rhamnoglucoside chloride|C04491	653.1244482	-1	[M+Na]+	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	242.1698389
Cyanidin-3-rhamnoglucoside chloride|C04491	648.1690482	-1	[M+NH4]+	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	241.9028503
Guanosine 3'-diphosphate 5'-triphosphate|C04494	683.9306213	-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	219.6277301
Guanosine 3'-diphosphate 5'-triphosphate|C04494	665.9200213	-1	[M+H-H2O]+	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	218.7921163
Guanosine 3'-diphosphate 5'-triphosphate|C04494	705.9126213	-1	[M+Na]+	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	220.5602156
Guanosine 3'-diphosphate 5'-triphosphate|C04494	700.9572213	-1	[M+NH4]+	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	220.358373
p-Coumaroylagmatine|C04498	277.165926	-1	[M+H]+	AKIHYQWCLCDMMI-VMPITWQZSA-N	C14H20N4O2	C1=CC(=CC=C1/C=C/C(=O)NCCCCN=C(N)N)O	Coumaric acids and derivatives	162.8400759
p-Coumaroylagmatine|C04498	259.155326	-1	[M+H-H2O]+	AKIHYQWCLCDMMI-VMPITWQZSA-N	C14H20N4O2	C1=CC(=CC=C1/C=C/C(=O)NCCCCN=C(N)N)O	Coumaric acids and derivatives	159.6484536
p-Coumaroylagmatine|C04498	299.147926	-1	[M+Na]+	AKIHYQWCLCDMMI-VMPITWQZSA-N	C14H20N4O2	C1=CC(=CC=C1/C=C/C(=O)NCCCCN=C(N)N)O	Coumaric acids and derivatives	166.6451157
p-Coumaroylagmatine|C04498	294.192526	-1	[M+NH4]+	AKIHYQWCLCDMMI-VMPITWQZSA-N	C14H20N4O2	C1=CC(=CC=C1/C=C/C(=O)NCCCCN=C(N)N)O	Coumaric acids and derivatives	165.7960712
N'-Phosphoguanidinoethyl methyl phosphate|C04503	278.0301731	-1	[M+H]+	SKVVAASQKFJYKN-UHFFFAOYSA-N	C4H13N3O7P2	COP(=O)(O)OCCN=C(N)NP(=O)(O)O	Dialkyl phosphates	157.8795036
N'-Phosphoguanidinoethyl methyl phosphate|C04503	260.0195731	-1	[M+H-H2O]+	SKVVAASQKFJYKN-UHFFFAOYSA-N	C4H13N3O7P2	COP(=O)(O)OCCN=C(N)NP(=O)(O)O	Dialkyl phosphates	154.7869058
N'-Phosphoguanidinoethyl methyl phosphate|C04503	300.0121731	-1	[M+Na]+	SKVVAASQKFJYKN-UHFFFAOYSA-N	C4H13N3O7P2	COP(=O)(O)OCCN=C(N)NP(=O)(O)O	Dialkyl phosphates	161.5648361
N'-Phosphoguanidinoethyl methyl phosphate|C04503	295.0567731	-1	[M+NH4]+	SKVVAASQKFJYKN-UHFFFAOYSA-N	C4H13N3O7P2	COP(=O)(O)OCCN=C(N)NP(=O)(O)O	Dialkyl phosphates	160.7426652
alpha-D-Galactosyl-diphosphoundecaprenol|C04507	1089.691953	-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	326.4692248
alpha-D-Galactosyl-diphosphoundecaprenol|C04507	1071.681353	-1	[M+H-H2O]+	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	326.3114089
alpha-D-Galactosyl-diphosphoundecaprenol|C04507	1111.673953	-1	[M+Na]+	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	326.6359031
alpha-D-Galactosyl-diphosphoundecaprenol|C04507	1106.718553	-1	[M+NH4]+	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	326.6008032
di-trans,poly-cis-Decaprenyl diphosphate|C04509	859.576529	-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	291.4221981
di-trans,poly-cis-Decaprenyl diphosphate|C04509	841.565929	-1	[M+H-H2O]+	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	290.9655427
di-trans,poly-cis-Decaprenyl diphosphate|C04509	881.558529	-1	[M+Na]+	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	291.9431294
di-trans,poly-cis-Decaprenyl diphosphate|C04509	876.603129	-1	[M+NH4]+	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	291.8291786
1,2,3,6-Tetrakis-O-galloyl-beta-D-glucose|C04516	789.1145228	-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	254.1741462
1,2,3,6-Tetrakis-O-galloyl-beta-D-glucose|C04516	771.1039228	-1	[M+H-H2O]+	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	253.9860396
1,2,3,6-Tetrakis-O-galloyl-beta-D-glucose|C04516	811.0965228	-1	[M+Na]+	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	254.3266204
1,2,3,6-Tetrakis-O-galloyl-beta-D-glucose|C04516	806.1411228	-1	[M+NH4]+	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	254.2996146
17alpha,20alpha-Dihydroxypregn-4-en-3-one|C04518	333.2424451	-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	185.147292
17alpha,20alpha-Dihydroxypregn-4-en-3-one|C04518	315.2318451	-1	[M+H-H2O]+	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	182.3388215
17alpha,20alpha-Dihydroxypregn-4-en-3-one|C04518	355.2244451	-1	[M+Na]+	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	188.4869855
17alpha,20alpha-Dihydroxypregn-4-en-3-one|C04518	350.2690451	-1	[M+NH4]+	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	187.7426116
1D-myo-Inositol 3,4,5,6-tetrakisphosphate|C04520	500.9360103	-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	194.6678292
1D-myo-Inositol 3,4,5,6-tetrakisphosphate|C04520	482.9254103	-1	[M+H-H2O]+	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	192.791528
1D-myo-Inositol 3,4,5,6-tetrakisphosphate|C04520	522.9180103	-1	[M+Na]+	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	196.8641665
1D-myo-Inositol 3,4,5,6-tetrakisphosphate|C04520	517.9626103	-1	[M+NH4]+	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	196.3780511
2,7-Anhydro-alpha-N-acetylneuraminic acid|C04521	292.1027166	-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	165.5084806
2,7-Anhydro-alpha-N-acetylneuraminic acid|C04521	274.0921166	-1	[M+H-H2O]+	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	162.1555603
2,7-Anhydro-alpha-N-acetylneuraminic acid|C04521	314.0847166	-1	[M+Na]+	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	169.5084819
2,7-Anhydro-alpha-N-acetylneuraminic acid|C04521	309.1293166	-1	[M+NH4]+	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	168.6156719
2-Chloro-2,5-dihydro-5-oxofuran-2-acetate|C04522	176.9949364	-1	[M+H]+	WGZZDRVKIXVYEI-ZCFIWIBFSA-N	C6H5ClO4	C1=C[C@@](OC1=O)(CC(=O)O)Cl	Butenolides	135.9120013
2-Chloro-2,5-dihydro-5-oxofuran-2-acetate|C04522	158.9843364	-1	[M+H-H2O]+	WGZZDRVKIXVYEI-ZCFIWIBFSA-N	C6H5ClO4	C1=C[C@@](OC1=O)(CC(=O)O)Cl	Butenolides	131.6161087
2-Chloro-2,5-dihydro-5-oxofuran-2-acetate|C04522	198.9769364	-1	[M+Na]+	WGZZDRVKIXVYEI-ZCFIWIBFSA-N	C6H5ClO4	C1=C[C@@](OC1=O)(CC(=O)O)Cl	Butenolides	141.0681368
2-Chloro-2,5-dihydro-5-oxofuran-2-acetate|C04522	194.0215364	-1	[M+NH4]+	WGZZDRVKIXVYEI-ZCFIWIBFSA-N	C6H5ClO4	C1=C[C@@](OC1=O)(CC(=O)O)Cl	Butenolides	139.9142252
2-Protocatechoylphloroglucinolcarboxylate|C04524	307.0448674	-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	167.1965385
2-Protocatechoylphloroglucinolcarboxylate|C04524	289.0342674	-1	[M+H-H2O]+	GRXIELRCPYIEQI-UHFFFAOYSA-N	C14H10O8	C1=CC(=C(C=C1C(=O)OC2=CC(=CC(=C2C(=O)O)O)O)O)O	Depsides and depsidones	163.8152148
2-Protocatechoylphloroglucinolcarboxylate|C04524	329.0268674	-1	[M+Na]+	GRXIELRCPYIEQI-UHFFFAOYSA-N	C14H10O8	C1=CC(=C(C=C1C(=O)OC2=CC(=CC(=C2C(=O)O)O)O)O)O	Depsides and depsidones	171.229743
2-Protocatechoylphloroglucinolcarboxylate|C04524	324.0714674	-1	[M+NH4]+	GRXIELRCPYIEQI-UHFFFAOYSA-N	C14H10O8	C1=CC(=C(C=C1C(=O)OC2=CC(=CC(=C2C(=O)O)O)O)O)O	Depsides and depsidones	170.3295881
Fecosterol|C04525	399.3621665	-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	206.6426792
Fecosterol|C04525	381.3515665	-1	[M+H-H2O]+	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	204.5515527
Fecosterol|C04525	421.3441665	-1	[M+Na]+	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	209.1162607
Fecosterol|C04525	416.3887665	-1	[M+NH4]+	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	208.566213
3'-Deoxydihydrostreptomycin 3''-phosphate|C04526	648.260036	-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	235.2374992
3'-Deoxydihydrostreptomycin 3''-phosphate|C04526	630.249436	-1	[M+H-H2O]+	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	234.5295673
3'-Deoxydihydrostreptomycin 3''-phosphate|C04526	670.242036	-1	[M+Na]+	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	236.0183078
3'-Deoxydihydrostreptomycin 3''-phosphate|C04526	665.286636	-1	[M+NH4]+	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	235.8502593
Corniculatusin|C04527	333.0605174	-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	174.9280677
Corniculatusin|C04527	315.0499174	-1	[M+H-H2O]+	ZASFHSAGASJGRN-UHFFFAOYSA-N	C16H12O8	COC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O)O	Flavonols	171.4565774
Corniculatusin|C04527	355.0425174	-1	[M+Na]+	ZASFHSAGASJGRN-UHFFFAOYSA-N	C16H12O8	COC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O)O	Flavonols	179.0707406
Corniculatusin|C04527	350.0871174	-1	[M+NH4]+	ZASFHSAGASJGRN-UHFFFAOYSA-N	C16H12O8	COC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O)O	Flavonols	178.1459633
(3S,4S)-3-Hydroxytetradecane-1,3,4-tricarboxylate|C04529	347.2064535	-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	187.5325895
(3S,4S)-3-Hydroxytetradecane-1,3,4-tricarboxylate|C04529	329.1958535	-1	[M+H-H2O]+	QFOFNCNFUGQWTO-DYVFJYSZSA-N	C17H30O7	CCCCCCCCCC[C@H](C(=O)O)[C@@](CCC(=O)O)(C(=O)O)O	Tricarboxylic acids and derivatives	184.8940834
(3S,4S)-3-Hydroxytetradecane-1,3,4-tricarboxylate|C04529	369.1884535	-1	[M+Na]+	QFOFNCNFUGQWTO-DYVFJYSZSA-N	C17H30O7	CCCCCCCCCC[C@H](C(=O)O)[C@@](CCC(=O)O)(C(=O)O)O	Tricarboxylic acids and derivatives	190.6653128
(3S,4S)-3-Hydroxytetradecane-1,3,4-tricarboxylate|C04529	364.2330535	-1	[M+NH4]+	QFOFNCNFUGQWTO-DYVFJYSZSA-N	C17H30O7	CCCCCCCCCC[C@H](C(=O)O)[C@@](CCC(=O)O)(C(=O)O)O	Tricarboxylic acids and derivatives	189.9675469
4,4-Dimethyl-5alpha-cholest-7-en-3beta-ol|C04530	415.3934666	-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	210.5189724
4,4-Dimethyl-5alpha-cholest-7-en-3beta-ol|C04530	397.3828666	-1	[M+H-H2O]+	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	208.5914711
4,4-Dimethyl-5alpha-cholest-7-en-3beta-ol|C04530	437.3754666	-1	[M+Na]+	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	212.7978311
4,4-Dimethyl-5alpha-cholest-7-en-3beta-ol|C04530	432.4200666	-1	[M+NH4]+	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	212.2911978
7-Methyl-2-hydroxy-6-oxoocta-2,4-dienoate|C04535	185.080859	-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	141.9692281
7-Methyl-2-hydroxy-6-oxoocta-2,4-dienoate|C04535	167.070259	-1	[M+H-H2O]+	OEUMAONYVQQDBW-LHOHZTISSA-N	C9H12O4	CC(C)C(=O)/C=C/C=C(/C(=O)O)\O	Medium-chain keto acids and derivatives	138.077836
7-Methyl-2-hydroxy-6-oxoocta-2,4-dienoate|C04535	207.062859	-1	[M+Na]+	OEUMAONYVQQDBW-LHOHZTISSA-N	C9H12O4	CC(C)C(=O)/C=C/C=C(/C(=O)O)\O	Medium-chain keto acids and derivatives	146.6338048
7-Methyl-2-hydroxy-6-oxoocta-2,4-dienoate|C04535	202.107459	-1	[M+NH4]+	OEUMAONYVQQDBW-LHOHZTISSA-N	C9H12O4	CC(C)C(=O)/C=C/C=C(/C(=O)O)\O	Medium-chain keto acids and derivatives	145.5904913
Magnesium protoporphyrin monomethyl ester|C04536	599.2503475	-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	240.4395573
Magnesium protoporphyrin monomethyl ester|C04536	581.2397475	-1	[M+H-H2O]+	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	238.7875088
Magnesium protoporphyrin monomethyl ester|C04536	621.2323475	-1	[M+Na]+	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	242.3765426
Magnesium protoporphyrin monomethyl ester|C04536	616.2769475	-1	[M+NH4]+	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	241.947507
N4-(Acetyl-beta-D-glucosaminyl)asparagine|C04540	336.1401648	-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	173.8341699
N4-(Acetyl-beta-D-glucosaminyl)asparagine|C04540	318.1295648	-1	[M+H-H2O]+	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	171.0185622
N4-(Acetyl-beta-D-glucosaminyl)asparagine|C04540	358.1221648	-1	[M+Na]+	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	177.1783478
N4-(Acetyl-beta-D-glucosaminyl)asparagine|C04540	353.1667648	-1	[M+NH4]+	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	176.4333692
N5-Dinitrophenyl-L-ornithine methyl ester|C04541	389.1455845	-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	187.8463873
N5-Dinitrophenyl-L-ornithine methyl ester|C04541	371.1349845	-1	[M+H-H2O]+	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	185.3231033
N5-Dinitrophenyl-L-ornithine methyl ester|C04541	411.1275845	-1	[M+Na]+	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	190.8328281
N5-Dinitrophenyl-L-ornithine methyl ester|C04541	406.1721845	-1	[M+NH4]+	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	190.168576
Buthionine sulfoximine|C04543	223.1111136	-1	[M+H]+	KJQFBVYMGADDTQ-UHFFFAOYSA-N	C8H18N2O3S	CCCCS(=N)(=O)CCC(C(=O)O)N	Alpha amino acids	148.8943348
Buthionine sulfoximine|C04543	205.1005136	-1	[M+H-H2O]+	KJQFBVYMGADDTQ-UHFFFAOYSA-N	C8H18N2O3S	CCCCS(=N)(=O)CCC(C(=O)O)N	Alpha amino acids	145.5990694
Buthionine sulfoximine|C04543	245.0931136	-1	[M+Na]+	KJQFBVYMGADDTQ-UHFFFAOYSA-N	C8H18N2O3S	CCCCS(=N)(=O)CCC(C(=O)O)N	Alpha amino acids	152.8297364
Buthionine sulfoximine|C04543	240.1377136	-1	[M+NH4]+	KJQFBVYMGADDTQ-UHFFFAOYSA-N	C8H18N2O3S	CCCCS(=N)(=O)CCC(C(=O)O)N	Alpha amino acids	151.9509398
gamma-L-Glutamyl-L-cysteinyl-beta-alanine|C04544	322.1067565	-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	168.1582681
gamma-L-Glutamyl-L-cysteinyl-beta-alanine|C04544	304.0961565	-1	[M+H-H2O]+	HKBNQXMLSMKLJV-BQBZGAKWSA-N	C11H19N3O6S	C(CC(=O)N[C@@H](CS)C(=O)NCCC(=O)O)[C@@H](C(=O)O)N	Hybrid peptides	165.5475284
gamma-L-Glutamyl-L-cysteinyl-beta-alanine|C04544	344.0887565	-1	[M+Na]+	HKBNQXMLSMKLJV-BQBZGAKWSA-N	C11H19N3O6S	C(CC(=O)N[C@@H](CS)C(=O)NCCC(=O)O)[C@@H](C(=O)O)N	Hybrid peptides	171.2554046
gamma-L-Glutamyl-L-cysteinyl-beta-alanine|C04544	339.1333565	-1	[M+NH4]+	HKBNQXMLSMKLJV-BQBZGAKWSA-N	C11H19N3O6S	C(CC(=O)N[C@@H](CS)C(=O)NCCC(=O)O)[C@@H](C(=O)O)N	Hybrid peptides	170.5658259
(R)-3-((R)-3-Hydroxybutanoyloxy)butanoate|C04546	191.0914237	-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	145.2882438
(R)-3-((R)-3-Hydroxybutanoyloxy)butanoate|C04546	173.0808237	-1	[M+H-H2O]+	RILHUWWTCSDPAN-PHDIDXHHSA-N	C8H14O5	C[C@H](CC(=O)O[C@H](C)CC(=O)O)O	Beta hydroxy acids and derivatives	141.6934072
(R)-3-((R)-3-Hydroxybutanoyloxy)butanoate|C04546	213.0734237	-1	[M+Na]+	RILHUWWTCSDPAN-PHDIDXHHSA-N	C8H14O5	C[C@H](CC(=O)O[C@H](C)CC(=O)O)O	Beta hydroxy acids and derivatives	149.5903259
(R)-3-((R)-3-Hydroxybutanoyloxy)butanoate|C04546	208.1180237	-1	[M+NH4]+	RILHUWWTCSDPAN-PHDIDXHHSA-N	C8H14O5	C[C@H](CC(=O)O[C@H](C)CC(=O)O)O	Beta hydroxy acids and derivatives	148.628776
1,2-Bis(4-hydroxy-3-methoxyphenyl)ethylene|C04547	273.1121591	-1	[M+H]+	KQPXJFAYGYIGRU-ONEGZZNKSA-N	C16H16O4	COC1=C(C=CC(=C1)/C=C/C2=CC(=C(C=C2)O)OC)O	Stilbenes	163.4255603
1,2-Bis(4-hydroxy-3-methoxyphenyl)ethylene|C04547	255.1015591	-1	[M+H-H2O]+	KQPXJFAYGYIGRU-ONEGZZNKSA-N	C16H16O4	COC1=C(C=CC(=C1)/C=C/C2=CC(=C(C=C2)O)OC)O	Stilbenes	159.5342938
1,2-Bis(4-hydroxy-3-methoxyphenyl)ethylene|C04547	295.0941591	-1	[M+Na]+	KQPXJFAYGYIGRU-ONEGZZNKSA-N	C16H16O4	COC1=C(C=CC(=C1)/C=C/C2=CC(=C(C=C2)O)OC)O	Stilbenes	168.0829588
1,2-Bis(4-hydroxy-3-methoxyphenyl)ethylene|C04547	290.1387591	-1	[M+NH4]+	KQPXJFAYGYIGRU-ONEGZZNKSA-N	C16H16O4	COC1=C(C=CC(=C1)/C=C/C2=CC(=C(C=C2)O)OC)O	Stilbenes	167.0419306
Chrysosplenol D|C04552	361.0918176	-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	182.9514514
Chrysosplenol D|C04552	343.0812176	-1	[M+H-H2O]+	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	179.7400202
Chrysosplenol D|C04552	383.0738176	-1	[M+Na]+	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	186.7766976
Chrysosplenol D|C04552	378.1184176	-1	[M+NH4]+	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	185.9234727
3-Carboxy-2,5-dihydro-5-oxofuran-2-acetate|C04553	187.023738	-1	[M+H]+	QPUXSMUBBURPLF-UHFFFAOYSA-N	C7H6O6	C1=C(C(OC1=O)CC(=O)O)C(=O)O	Tricarboxylic acids and derivatives	139.3743498
3-Carboxy-2,5-dihydro-5-oxofuran-2-acetate|C04553	169.013138	-1	[M+H-H2O]+	QPUXSMUBBURPLF-UHFFFAOYSA-N	C7H6O6	C1=C(C(OC1=O)CC(=O)O)C(=O)O	Tricarboxylic acids and derivatives	135.200424
3-Carboxy-2,5-dihydro-5-oxofuran-2-acetate|C04553	209.005738	-1	[M+Na]+	QPUXSMUBBURPLF-UHFFFAOYSA-N	C7H6O6	C1=C(C(OC1=O)CC(=O)O)C(=O)O	Tricarboxylic acids and derivatives	144.3811299
3-Carboxy-2,5-dihydro-5-oxofuran-2-acetate|C04553	204.050338	-1	[M+NH4]+	QPUXSMUBBURPLF-UHFFFAOYSA-N	C7H6O6	C1=C(C(OC1=O)CC(=O)O)C(=O)O	Tricarboxylic acids and derivatives	143.2609317
3alpha,7alpha-Dihydroxy-5beta-cholestanate|C04554	435.3469103	-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	211.5125829
3alpha,7alpha-Dihydroxy-5beta-cholestanate|C04554	417.3363103	-1	[M+H-H2O]+	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	209.6556238
3alpha,7alpha-Dihydroxy-5beta-cholestanate|C04554	457.3289103	-1	[M+Na]+	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	213.6981705
3alpha,7alpha-Dihydroxy-5beta-cholestanate|C04554	452.3735103	-1	[M+NH4]+	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	213.2132486
Dehydroepiandrosterone sulfate|C04555	369.1730452	-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	189.6476256
Dehydroepiandrosterone sulfate|C04555	351.1624452	-1	[M+H-H2O]+	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	187.0842035
Dehydroepiandrosterone sulfate|C04555	391.1550452	-1	[M+Na]+	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	192.6860248
Dehydroepiandrosterone sulfate|C04555	386.1996452	-1	[M+NH4]+	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	192.0097767
4-Amino-2-methyl-5-(phosphooxymethyl)pyrimidine|C04556	220.0481925	-1	[M+H]+	PKYFHKIYHBRTPI-UHFFFAOYSA-N	C6H10N3O4P	CC1=NC=C(C(=N1)N)COP(=O)(O)O	Aminopyrimidines and derivatives	147.641469
4-Amino-2-methyl-5-(phosphooxymethyl)pyrimidine|C04556	202.0375925	-1	[M+H-H2O]+	PKYFHKIYHBRTPI-UHFFFAOYSA-N	C6H10N3O4P	CC1=NC=C(C(=N1)N)COP(=O)(O)O	Aminopyrimidines and derivatives	143.7893693
4-Amino-2-methyl-5-(phosphooxymethyl)pyrimidine|C04556	242.0301925	-1	[M+Na]+	PKYFHKIYHBRTPI-UHFFFAOYSA-N	C6H10N3O4P	CC1=NC=C(C(=N1)N)COP(=O)(O)O	Aminopyrimidines and derivatives	152.2532625
4-Amino-2-methyl-5-(phosphooxymethyl)pyrimidine|C04556	237.0747925	-1	[M+NH4]+	PKYFHKIYHBRTPI-UHFFFAOYSA-N	C6H10N3O4P	CC1=NC=C(C(=N1)N)COP(=O)(O)O	Aminopyrimidines and derivatives	151.2223081
3-Methylmuconolactone|C04558	157.0495588	-1	[M+H]+	GXEVIPDDAUJTCF-UHFFFAOYSA-N	C7H8O4	CC1=CC(=O)OC1CC(=O)O	Butenolides	133.4635668
3-Methylmuconolactone|C04558	139.0389588	-1	[M+H-H2O]+	GXEVIPDDAUJTCF-UHFFFAOYSA-N	C7H8O4	CC1=CC(=O)OC1CC(=O)O	Butenolides	129.0297609
3-Methylmuconolactone|C04558	179.0315588	-1	[M+Na]+	GXEVIPDDAUJTCF-UHFFFAOYSA-N	C7H8O4	CC1=CC(=O)OC1CC(=O)O	Butenolides	138.7894035
3-Methylmuconolactone|C04558	174.0761588	-1	[M+NH4]+	GXEVIPDDAUJTCF-UHFFFAOYSA-N	C7H8O4	CC1=CC(=O)OC1CC(=O)O	Butenolides	137.597108
4-Methylmuconolactone|C04559	157.0495588	-1	[M+H]+	FIKLRROSHXQNFN-UHFFFAOYSA-N	C7H8O4	CC1(C=CC(=O)O1)CC(=O)O	Butenolides	132.471857
4-Methylmuconolactone|C04559	139.0389588	-1	[M+H-H2O]+	FIKLRROSHXQNFN-UHFFFAOYSA-N	C7H8O4	CC1(C=CC(=O)O1)CC(=O)O	Butenolides	128.0163932
4-Methylmuconolactone|C04559	179.0315588	-1	[M+Na]+	FIKLRROSHXQNFN-UHFFFAOYSA-N	C7H8O4	CC1(C=CC(=O)O1)CC(=O)O	Butenolides	137.8242825
4-Methylmuconolactone|C04559	174.0761588	-1	[M+NH4]+	FIKLRROSHXQNFN-UHFFFAOYSA-N	C7H8O4	CC1(C=CC(=O)O1)CC(=O)O	Butenolides	136.6259786
Benzyl (2R,3S)-2-methyl-3-hydroxybutanoate|C04561	209.1172445	-1	[M+H]+	VDARBCCMTDKLBW-ZJUUUORDSA-N	C12H16O3	C[C@H]([C@H](C)O)C(=O)OCC1=CC=CC=C1	Benzyloxycarbonyls	147.8263949
Benzyl (2R,3S)-2-methyl-3-hydroxybutanoate|C04561	191.1066445	-1	[M+H-H2O]+	VDARBCCMTDKLBW-ZJUUUORDSA-N	C12H16O3	C[C@H]([C@H](C)O)C(=O)OCC1=CC=CC=C1	Benzyloxycarbonyls	143.9738498
Benzyl (2R,3S)-2-methyl-3-hydroxybutanoate|C04561	231.0992445	-1	[M+Na]+	VDARBCCMTDKLBW-ZJUUUORDSA-N	C12H16O3	C[C@H]([C@H](C)O)C(=O)OCC1=CC=CC=C1	Benzyloxycarbonyls	152.4397222
Benzyl (2R,3S)-2-methyl-3-hydroxybutanoate|C04561	226.1438445	-1	[M+NH4]+	VDARBCCMTDKLBW-ZJUUUORDSA-N	C12H16O3	C[C@H]([C@H](C)O)C(=O)OCC1=CC=CC=C1	Benzyloxycarbonyls	151.4083274
S-(N-Hydroxy-N-methylcarbamoyl)glutathione|C04572	381.1074848	-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	180.822841
S-(N-Hydroxy-N-methylcarbamoyl)glutathione|C04572	363.0968848	-1	[M+H-H2O]+	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	178.5451773
S-(N-Hydroxy-N-methylcarbamoyl)glutathione|C04572	403.0894848	-1	[M+Na]+	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	183.512873
S-(N-Hydroxy-N-methylcarbamoyl)glutathione|C04572	398.1340848	-1	[M+NH4]+	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	182.9151129
UDP-N-acetyl-2-amino-2-deoxy-D-glucuronate|C04573	622.0681344	-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	221.0869499
UDP-N-acetyl-2-amino-2-deoxy-D-glucuronate|C04573	604.0575344	-1	[M+H-H2O]+	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	219.975824
UDP-N-acetyl-2-amino-2-deoxy-D-glucuronate|C04573	644.0501344	-1	[M+Na]+	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	222.3540845
UDP-N-acetyl-2-amino-2-deoxy-D-glucuronate|C04573	639.0947344	-1	[M+NH4]+	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	222.0769659
di-trans,poly-cis-Undecaprenyl diphosphate|C04574	927.6391293	-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	294.1940604
di-trans,poly-cis-Undecaprenyl diphosphate|C04574	909.6285293	-1	[M+H-H2O]+	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	293.7728296
di-trans,poly-cis-Undecaprenyl diphosphate|C04574	949.6211293	-1	[M+Na]+	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	294.6800875
di-trans,poly-cis-Undecaprenyl diphosphate|C04574	944.6657293	-1	[M+NH4]+	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	294.5732085
(4R,5S)-4,5,6-Trihydroxy-2,3-dioxohexanoate|C04575	193.0343027	-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	141.078603
(4R,5S)-4,5,6-Trihydroxy-2,3-dioxohexanoate|C04575	175.0237027	-1	[M+H-H2O]+	GJQWCDSAOUMKSE-STHAYSLISA-N	C6H8O7	C([C@@H]([C@H](C(=O)C(=O)C(=O)O)O)O)O	Sugar acids and derivatives	137.2900967
(4R,5S)-4,5,6-Trihydroxy-2,3-dioxohexanoate|C04575	215.0163027	-1	[M+Na]+	GJQWCDSAOUMKSE-STHAYSLISA-N	C6H8O7	C([C@@H]([C@H](C(=O)C(=O)C(=O)O)O)O)O	Sugar acids and derivatives	145.6168747
(4R,5S)-4,5,6-Trihydroxy-2,3-dioxohexanoate|C04575	210.0609027	-1	[M+NH4]+	GJQWCDSAOUMKSE-STHAYSLISA-N	C6H8O7	C([C@@H]([C@H](C(=O)C(=O)C(=O)O)O)O)O	Sugar acids and derivatives	144.6021022
Pentagalloylglucose|C04576	941.1254814	-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	275.1213375
Pentagalloylglucose|C04576	923.1148814	-1	[M+H-H2O]+	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	275.5615893
Pentagalloylglucose|C04576	963.1074814	-1	[M+Na]+	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	274.5193016
Pentagalloylglucose|C04576	958.1520814	-1	[M+NH4]+	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	274.6611798
15-OxoETE|C04577	319.2267951	-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	185.0544703
15-OxoETE|C04577	301.2161951	-1	[M+H-H2O]+	YGJTUEISKATQSM-USWFWKISSA-N	C20H30O3	CCCCCC(=O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O	Long-chain fatty acids	182.1217299
15-OxoETE|C04577	341.2087951	-1	[M+Na]+	YGJTUEISKATQSM-USWFWKISSA-N	C20H30O3	CCCCCC(=O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O	Long-chain fatty acids	188.5496674
15-OxoETE|C04577	336.2533951	-1	[M+NH4]+	YGJTUEISKATQSM-USWFWKISSA-N	C20H30O3	CCCCCC(=O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O	Long-chain fatty acids	187.7698743
16-Methoxy-2,3-dihydro-3-hydroxytabersonine|C04578	385.2122076	-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	192.7380183
16-Methoxy-2,3-dihydro-3-hydroxytabersonine|C04578	367.2016076	-1	[M+H-H2O]+	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	190.1034342
16-Methoxy-2,3-dihydro-3-hydroxytabersonine|C04578	407.1942076	-1	[M+Na]+	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	195.8636144
16-Methoxy-2,3-dihydro-3-hydroxytabersonine|C04578	402.2388076	-1	[M+NH4]+	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	195.1676766
2-Deoxy-2,3-dehydro-N-acetylneuraminic acid|C04580	292.1027166	-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	165.7397759
2-Deoxy-2,3-dehydro-N-acetylneuraminic acid|C04580	274.0921166	-1	[M+H-H2O]+	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	162.3746006
2-Deoxy-2,3-dehydro-N-acetylneuraminic acid|C04580	314.0847166	-1	[M+Na]+	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	169.7549174
2-Deoxy-2,3-dehydro-N-acetylneuraminic acid|C04580	309.1293166	-1	[M+NH4]+	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	168.8586771
Tomentin|C04581	347.0761675	-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	178.9453212
Tomentin|C04581	329.0655675	-1	[M+H-H2O]+	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	175.6004833
Tomentin|C04581	369.0581675	-1	[M+Na]+	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	182.9333347
Tomentin|C04581	364.1027675	-1	[M+NH4]+	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	182.0434263
S-Methyl-5-thio-D-ribulose 1-phosphate|C04582	261.0192605	-1	[M+H]+	CNSJRYUMVMWNMC-RITPCOANSA-N	C6H13O7PS	CSC[C@H]([C@H](C(=O)COP(=O)(O)O)O)O	Glycerone phosphates	154.7376215
S-Methyl-5-thio-D-ribulose 1-phosphate|C04582	243.0086605	-1	[M+H-H2O]+	CNSJRYUMVMWNMC-RITPCOANSA-N	C6H13O7PS	CSC[C@H]([C@H](C(=O)COP(=O)(O)O)O)O	Glycerone phosphates	151.526515
S-Methyl-5-thio-D-ribulose 1-phosphate|C04582	283.0012605	-1	[M+Na]+	CNSJRYUMVMWNMC-RITPCOANSA-N	C6H13O7PS	CSC[C@H]([C@H](C(=O)COP(=O)(O)O)O)O	Glycerone phosphates	158.5680976
S-Methyl-5-thio-D-ribulose 1-phosphate|C04582	278.0458605	-1	[M+NH4]+	CNSJRYUMVMWNMC-RITPCOANSA-N	C6H13O7PS	CSC[C@H]([C@H](C(=O)COP(=O)(O)O)O)O	Glycerone phosphates	157.7131621
6-Hydroxyl-1,6-dihydropurine ribonucleoside|C04583	271.1037197	-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	161.4746131
6-Hydroxyl-1,6-dihydropurine ribonucleoside|C04583	253.0931197	-1	[M+H-H2O]+	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	157.8508592
6-Hydroxyl-1,6-dihydropurine ribonucleoside|C04583	293.0857197	-1	[M+Na]+	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	165.8048499
6-Hydroxyl-1,6-dihydropurine ribonucleoside|C04583	288.1303197	-1	[M+NH4]+	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	164.8376326
6-Imino-5-oxocyclohexa-1,3-dienecarboxylate|C04584	152.0342431	-1	[M+H]+	BQEPLNUEGNSUTM-UHFFFAOYSA-N	C7H5NO3	C1=CC(=O)C(=N)C(=C1)C(=O)O	O-quinonimines	131.8144923
6-Imino-5-oxocyclohexa-1,3-dienecarboxylate|C04584	134.0236431	-1	[M+H-H2O]+	BQEPLNUEGNSUTM-UHFFFAOYSA-N	C7H5NO3	C1=CC(=O)C(=N)C(=C1)C(=O)O	O-quinonimines	127.2746421
6-Imino-5-oxocyclohexa-1,3-dienecarboxylate|C04584	174.0162431	-1	[M+Na]+	BQEPLNUEGNSUTM-UHFFFAOYSA-N	C7H5NO3	C1=CC(=O)C(=N)C(=C1)C(=O)O	O-quinonimines	137.2700171
6-Imino-5-oxocyclohexa-1,3-dienecarboxylate|C04584	169.0608431	-1	[M+NH4]+	BQEPLNUEGNSUTM-UHFFFAOYSA-N	C7H5NO3	C1=CC(=O)C(=N)C(=C1)C(=O)O	O-quinonimines	136.0484637
Diethyl (2R,3R)-2-methyl-3-hydroxysuccinate|C04586	205.1070737	-1	[M+H]+	UNVUFOXAXGOVFT-RNFRBKRXSA-N	C9H16O5	CCOC(=O)[C@H](C)[C@H](C(=O)OCC)O	Beta hydroxy acids and derivatives	147.7066749
Diethyl (2R,3R)-2-methyl-3-hydroxysuccinate|C04586	187.0964737	-1	[M+H-H2O]+	UNVUFOXAXGOVFT-RNFRBKRXSA-N	C9H16O5	CCOC(=O)[C@H](C)[C@H](C(=O)OCC)O	Beta hydroxy acids and derivatives	144.160172
Diethyl (2R,3R)-2-methyl-3-hydroxysuccinate|C04586	227.0890737	-1	[M+Na]+	UNVUFOXAXGOVFT-RNFRBKRXSA-N	C9H16O5	CCOC(=O)[C@H](C)[C@H](C(=O)OCC)O	Beta hydroxy acids and derivatives	151.9490803
Diethyl (2R,3R)-2-methyl-3-hydroxysuccinate|C04586	222.1336737	-1	[M+NH4]+	UNVUFOXAXGOVFT-RNFRBKRXSA-N	C9H16O5	CCOC(=O)[C@H](C)[C@H](C(=O)OCC)O	Beta hydroxy acids and derivatives	151.001047
UDP-N-acetyl-D-galactosamine 4,6-bissulfate|C04589	768.0024996	-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	235.1478341
UDP-N-acetyl-D-galactosamine 4,6-bissulfate|C04589	749.9918996	-1	[M+H-H2O]+	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	234.8138035
UDP-N-acetyl-D-galactosamine 4,6-bissulfate|C04589	789.9844996	-1	[M+Na]+	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	235.4747013
UDP-N-acetyl-D-galactosamine 4,6-bissulfate|C04589	785.0290996	-1	[M+NH4]+	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	235.40874
3-(O-Geranylgeranyl)-sn-glycerol 1-phosphate|C04590	445.271376	-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	218.0347777
3-(O-Geranylgeranyl)-sn-glycerol 1-phosphate|C04590	427.260776	-1	[M+H-H2O]+	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	216.0209023
3-(O-Geranylgeranyl)-sn-glycerol 1-phosphate|C04590	467.253376	-1	[M+Na]+	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	220.4136197
3-(O-Geranylgeranyl)-sn-glycerol 1-phosphate|C04590	462.297976	-1	[M+NH4]+	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	219.8849685
Toluene-cis-dihydrodiol|C04592	127.0753796	-1	[M+H]+	FTZZKLFGNQOODA-NKWVEPMBSA-N	C7H10O2	CC1=CC=C[C@@H]([C@@H]1O)O	1,2-diols	128.2097992
Toluene-cis-dihydrodiol|C04592	109.0647796	-1	[M+H-H2O]+	FTZZKLFGNQOODA-NKWVEPMBSA-N	C7H10O2	CC1=CC=C[C@@H]([C@@H]1O)O	1,2-diols	123.4202283
Toluene-cis-dihydrodiol|C04592	149.0573796	-1	[M+Na]+	FTZZKLFGNQOODA-NKWVEPMBSA-N	C7H10O2	CC1=CC=C[C@@H]([C@@H]1O)O	1,2-diols	133.9720611
Toluene-cis-dihydrodiol|C04592	144.1019796	-1	[M+NH4]+	FTZZKLFGNQOODA-NKWVEPMBSA-N	C7H10O2	CC1=CC=C[C@@H]([C@@H]1O)O	1,2-diols	132.6811792
(2S,3R)-3-Hydroxybutane-1,2,3-tricarboxylate|C04593	207.0499527	-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	144.2279866
(2S,3R)-3-Hydroxybutane-1,2,3-tricarboxylate|C04593	189.0393527	-1	[M+H-H2O]+	HHKPKXCSHMJWCF-WVBDSBKLSA-N	C7H10O7	C[C@@]([C@H](CC(=O)O)C(=O)O)(C(=O)O)O	Tricarboxylic acids and derivatives	140.5992176
(2S,3R)-3-Hydroxybutane-1,2,3-tricarboxylate|C04593	229.0319527	-1	[M+Na]+	HHKPKXCSHMJWCF-WVBDSBKLSA-N	C7H10O7	C[C@@]([C@H](CC(=O)O)C(=O)O)(C(=O)O)O	Tricarboxylic acids and derivatives	148.5706226
(2S,3R)-3-Hydroxybutane-1,2,3-tricarboxylate|C04593	224.0765527	-1	[M+NH4]+	HHKPKXCSHMJWCF-WVBDSBKLSA-N	C7H10O7	C[C@@]([C@H](CC(=O)O)C(=O)O)(C(=O)O)O	Tricarboxylic acids and derivatives	147.6000128
(9Z)-(13S)-12,13-Epoxyoctadeca-9,11-dienoic acid|C04594	295.2267951	-1	[M+H]+	ZFVKKBAQVWQQHP-YJRMMAQJSA-N	C18H30O3	CCCCC[C@@H]1C(=C/C=C\CCCCCCCC(=O)O)O1	Long-chain fatty acids	180.1683188
(9Z)-(13S)-12,13-Epoxyoctadeca-9,11-dienoic acid|C04594	277.2161951	-1	[M+H-H2O]+	ZFVKKBAQVWQQHP-YJRMMAQJSA-N	C18H30O3	CCCCC[C@@H]1C(=C/C=C\CCCCCCCC(=O)O)O1	Long-chain fatty acids	177.1218053
(9Z)-(13S)-12,13-Epoxyoctadeca-9,11-dienoic acid|C04594	317.2087951	-1	[M+Na]+	ZFVKKBAQVWQQHP-YJRMMAQJSA-N	C18H30O3	CCCCC[C@@H]1C(=C/C=C\CCCCCCCC(=O)O)O1	Long-chain fatty acids	183.8001701
(9Z)-(13S)-12,13-Epoxyoctadeca-9,11-dienoic acid|C04594	312.2533951	-1	[M+NH4]+	ZFVKKBAQVWQQHP-YJRMMAQJSA-N	C18H30O3	CCCCC[C@@H]1C(=C/C=C\CCCCCCCC(=O)O)O1	Long-chain fatty acids	182.9897867
1,1-Dichloro-2,2-bis(4-chlorophenyl)ethylene|C04596	316.945311	-1	[M+H]+	UCNVFOCBFJOQAL-UHFFFAOYSA-N	C14H8Cl4	C1=CC(=CC=C1C(=C(Cl)Cl)C2=CC=C(C=C2)Cl)Cl	Diphenylmethanes	161.1627112
1,1-Dichloro-2,2-bis(4-chlorophenyl)ethylene|C04596	298.934711	-1	[M+H-H2O]+	UCNVFOCBFJOQAL-UHFFFAOYSA-N	C14H8Cl4	C1=CC(=CC=C1C(=C(Cl)Cl)C2=CC=C(C=C2)Cl)Cl	Diphenylmethanes	157.6307423
1,1-Dichloro-2,2-bis(4-chlorophenyl)ethylene|C04596	338.927311	-1	[M+Na]+	UCNVFOCBFJOQAL-UHFFFAOYSA-N	C14H8Cl4	C1=CC(=CC=C1C(=C(Cl)Cl)C2=CC=C(C=C2)Cl)Cl	Diphenylmethanes	165.3801399
1,1-Dichloro-2,2-bis(4-chlorophenyl)ethylene|C04596	333.971911	-1	[M+NH4]+	UCNVFOCBFJOQAL-UHFFFAOYSA-N	C14H8Cl4	C1=CC(=CC=C1C(=C(Cl)Cl)C2=CC=C(C=C2)Cl)Cl	Diphenylmethanes	164.4384228
1,2-Bis(3,4-dimethoxyphenyl)propane-1,3-diol|C04597	349.1645887	-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	184.5974713
1,2-Bis(3,4-dimethoxyphenyl)propane-1,3-diol|C04597	331.1539887	-1	[M+H-H2O]+	MLKIARXZUAHWAV-UHFFFAOYSA-N	C19H24O6	COC1=C(C=C(C=C1)C(CO)C(C2=CC(=C(C=C2)OC)OC)O)OC	Stilbenes	181.4326122
1,2-Bis(3,4-dimethoxyphenyl)propane-1,3-diol|C04597	371.1465887	-1	[M+Na]+	MLKIARXZUAHWAV-UHFFFAOYSA-N	C19H24O6	COC1=C(C=C(C=C1)C(CO)C(C2=CC(=C(C=C2)OC)OC)O)OC	Stilbenes	188.3676864
1,2-Bis(3,4-dimethoxyphenyl)propane-1,3-diol|C04597	366.1911887	-1	[M+NH4]+	MLKIARXZUAHWAV-UHFFFAOYSA-N	C19H24O6	COC1=C(C=C(C=C1)C(CO)C(C2=CC(=C(C=C2)OC)OC)O)OC	Stilbenes	187.5266932
1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine|C04599	174.1277496	-1	[M+H]+	PLRACCBDVIHHLZ-UHFFFAOYSA-N	C12H15N	CN1CCC(=CC1)C2=CC=CC=C2	Hydropyridines	136.8769335
1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine|C04599	156.1171496	-1	[M+H-H2O]+	PLRACCBDVIHHLZ-UHFFFAOYSA-N	C12H15N	CN1CCC(=CC1)C2=CC=CC=C2	Hydropyridines	132.3127913
1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine|C04599	196.1097496	-1	[M+Na]+	PLRACCBDVIHHLZ-UHFFFAOYSA-N	C12H15N	CN1CCC(=CC1)C2=CC=CC=C2	Hydropyridines	142.3611647
1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine|C04599	191.1543496	-1	[M+NH4]+	PLRACCBDVIHHLZ-UHFFFAOYSA-N	C12H15N	CN1CCC(=CC1)C2=CC=CC=C2	Hydropyridines	141.1332287
3-Hydroxy-2-methylpyridine-4,5-dicarboxylate|C04604	198.0397224	-1	[M+H]+	LVJJEIJOKPHQOU-UHFFFAOYSA-N	C8H7NO5	CC1=NC=C(C(=C1O)C(=O)O)C(=O)O	Pyridinecarboxylic acids	141.721806
3-Hydroxy-2-methylpyridine-4,5-dicarboxylate|C04604	180.0291224	-1	[M+H-H2O]+	LVJJEIJOKPHQOU-UHFFFAOYSA-N	C8H7NO5	CC1=NC=C(C(=C1O)C(=O)O)C(=O)O	Pyridinecarboxylic acids	137.5640034
3-Hydroxy-2-methylpyridine-4,5-dicarboxylate|C04604	220.0217224	-1	[M+Na]+	LVJJEIJOKPHQOU-UHFFFAOYSA-N	C8H7NO5	CC1=NC=C(C(=C1O)C(=O)O)C(=O)O	Pyridinecarboxylic acids	146.7080731
3-Hydroxy-2-methylpyridine-4,5-dicarboxylate|C04604	215.0663224	-1	[M+NH4]+	LVJJEIJOKPHQOU-UHFFFAOYSA-N	C8H7NO5	CC1=NC=C(C(=C1O)C(=O)O)C(=O)O	Pyridinecarboxylic acids	145.592578
5-(3,4-Diacetoxybut-1-ynyl)-2,2'-bithiophene|C04606	335.040651	-1	[M+H]+	RGIIXLVKXLFDLP-UHFFFAOYSA-N	C16H14O4S2	CC(=O)OCC(C#CC1=CC=C(S1)C2=CC=CS2)OC(=O)C	Bi- and oligothiophenes	174.7764704
5-(3,4-Diacetoxybut-1-ynyl)-2,2'-bithiophene|C04606	317.030051	-1	[M+H-H2O]+	RGIIXLVKXLFDLP-UHFFFAOYSA-N	C16H14O4S2	CC(=O)OCC(C#CC1=CC=C(S1)C2=CC=CS2)OC(=O)C	Bi- and oligothiophenes	171.5794049
5-(3,4-Diacetoxybut-1-ynyl)-2,2'-bithiophene|C04606	357.022651	-1	[M+Na]+	RGIIXLVKXLFDLP-UHFFFAOYSA-N	C16H14O4S2	CC(=O)OCC(C#CC1=CC=C(S1)C2=CC=CS2)OC(=O)C	Bi- and oligothiophenes	178.5861153
5-(3,4-Diacetoxybut-1-ynyl)-2,2'-bithiophene|C04606	352.067251	-1	[M+NH4]+	RGIIXLVKXLFDLP-UHFFFAOYSA-N	C16H14O4S2	CC(=O)OCC(C#CC1=CC=C(S1)C2=CC=CS2)OC(=O)C	Bi- and oligothiophenes	177.7362236
Apigenin 7-O-beta-D-glucoside|C04608	433.112947	-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	200.4052567
Apigenin 7-O-beta-D-glucoside|C04608	415.102347	-1	[M+H-H2O]+	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	197.8933029
Apigenin 7-O-beta-D-glucoside|C04608	455.094947	-1	[M+Na]+	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	203.377026
Apigenin 7-O-beta-D-glucoside|C04608	450.139547	-1	[M+NH4]+	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	202.7161588
Indol-3-ylacetyl-myo-inositol L-arabinoside|C04611	470.1657109	-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	207.8543933
Indol-3-ylacetyl-myo-inositol L-arabinoside|C04611	452.1551109	-1	[M+H-H2O]+	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	205.9662988
Indol-3-ylacetyl-myo-inositol L-arabinoside|C04611	492.1477109	-1	[M+Na]+	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	210.0667466
Indol-3-ylacetyl-myo-inositol L-arabinoside|C04611	487.1923109	-1	[M+NH4]+	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	209.5768674
UDP-2-acetamido-4-dehydro-2,6-dideoxyglucose|C04613	590.0783052	-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	218.0794536
UDP-2-acetamido-4-dehydro-2,6-dideoxyglucose|C04613	572.0677052	-1	[M+H-H2O]+	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	216.7751454
UDP-2-acetamido-4-dehydro-2,6-dideoxyglucose|C04613	612.0603052	-1	[M+Na]+	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	219.5811098
UDP-2-acetamido-4-dehydro-2,6-dideoxyglucose|C04613	607.1049052	-1	[M+NH4]+	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	219.2512494
(E)-2-(2-Furyl)-3-(5-nitro-2-furyl)acrylamide|C04621	249.0506214	-1	[M+H]+	LYAHJFZLDZDIOH-SOFGYWHQSA-N	C11H8N2O5	C1=COC(=C1)/C(=C\C2=CC=C(O2)[N+](=O)[O-])/C(=O)N	Nitrofurans	153.5822629
(E)-2-(2-Furyl)-3-(5-nitro-2-furyl)acrylamide|C04621	231.0400214	-1	[M+H-H2O]+	LYAHJFZLDZDIOH-SOFGYWHQSA-N	C11H8N2O5	C1=COC(=C1)/C(=C\C2=CC=C(O2)[N+](=O)[O-])/C(=O)N	Nitrofurans	149.4744974
(E)-2-(2-Furyl)-3-(5-nitro-2-furyl)acrylamide|C04621	271.0326214	-1	[M+Na]+	LYAHJFZLDZDIOH-SOFGYWHQSA-N	C11H8N2O5	C1=COC(=C1)/C(=C\C2=CC=C(O2)[N+](=O)[O-])/C(=O)N	Nitrofurans	158.5043651
(E)-2-(2-Furyl)-3-(5-nitro-2-furyl)acrylamide|C04621	266.0772214	-1	[M+NH4]+	LYAHJFZLDZDIOH-SOFGYWHQSA-N	C11H8N2O5	C1=COC(=C1)/C(=C\C2=CC=C(O2)[N+](=O)[O-])/C(=O)N	Nitrofurans	157.4036265
DDT|C04623	352.9219888	-1	[M+H]+	YVGGHNCTFXOJCH-UHFFFAOYSA-N	C14H9Cl5	C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl	Diphenylmethanes	165.9386955
DDT|C04623	334.9113888	-1	[M+H-H2O]+	YVGGHNCTFXOJCH-UHFFFAOYSA-N	C14H9Cl5	C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl	Diphenylmethanes	162.779764
DDT|C04623	374.9039888	-1	[M+Na]+	YVGGHNCTFXOJCH-UHFFFAOYSA-N	C14H9Cl5	C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl	Diphenylmethanes	169.700788
DDT|C04623	369.9485888	-1	[M+NH4]+	YVGGHNCTFXOJCH-UHFFFAOYSA-N	C14H9Cl5	C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl	Diphenylmethanes	168.8617113
2,4-Dichloro-2,5-dihydro-5-oxofuran-2-acetate|C04625	210.955964	-1	[M+H]+	RNYNGUYSDYOCLB-UHFFFAOYSA-N	C6H4Cl2O4	C1=C(C(=O)OC1(CC(=O)O)Cl)Cl	Butenolides	141.0500073
2,4-Dichloro-2,5-dihydro-5-oxofuran-2-acetate|C04625	192.945364	-1	[M+H-H2O]+	RNYNGUYSDYOCLB-UHFFFAOYSA-N	C6H4Cl2O4	C1=C(C(=O)OC1(CC(=O)O)Cl)Cl	Butenolides	137.0083129
2,4-Dichloro-2,5-dihydro-5-oxofuran-2-acetate|C04625	232.937964	-1	[M+Na]+	RNYNGUYSDYOCLB-UHFFFAOYSA-N	C6H4Cl2O4	C1=C(C(=O)OC1(CC(=O)O)Cl)Cl	Butenolides	145.8938754
2,4-Dichloro-2,5-dihydro-5-oxofuran-2-acetate|C04625	227.982564	-1	[M+NH4]+	RNYNGUYSDYOCLB-UHFFFAOYSA-N	C6H4Cl2O4	C1=C(C(=O)OC1(CC(=O)O)Cl)Cl	Butenolides	144.8105442
Coenzyme B|C04628	344.0927599	-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	175.4128934
Coenzyme B|C04628	326.0821599	-1	[M+H-H2O]+	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	172.8689775
Coenzyme B|C04628	366.0747599	-1	[M+Na]+	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	178.4279949
Coenzyme B|C04628	361.1193599	-1	[M+NH4]+	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	177.7569519
UDP-2-acetamido-4-amino-2,4,6-trideoxy-alpha-D-glucose|C04630	591.1099397	-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	219.8312369
UDP-2-acetamido-4-amino-2,4,6-trideoxy-alpha-D-glucose|C04630	573.0993397	-1	[M+H-H2O]+	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	218.5790939
UDP-2-acetamido-4-amino-2,4,6-trideoxy-alpha-D-glucose|C04630	613.0919397	-1	[M+Na]+	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	221.2697366
UDP-2-acetamido-4-amino-2,4,6-trideoxy-alpha-D-glucose|C04630	608.1365397	-1	[M+NH4]+	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	220.9540635
UDP-N-acetyl-3-(1-carboxyvinyl)-D-glucosamine|C04631	678.0943492	-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	230.5038715
UDP-N-acetyl-3-(1-carboxyvinyl)-D-glucosamine|C04631	660.0837492	-1	[M+H-H2O]+	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	229.7807298
UDP-N-acetyl-3-(1-carboxyvinyl)-D-glucosamine|C04631	700.0763492	-1	[M+Na]+	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	231.3016472
UDP-N-acetyl-3-(1-carboxyvinyl)-D-glucosamine|C04631	695.1209492	-1	[M+NH4]+	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	231.1299251
1,6-Dihydroxycyclohexa-2,4-diene-1-carboxylate|C04634	157.0495588	-1	[M+H]+	PUCYIVFXTPWJDD-UHFFFAOYSA-N	C7H8O4	C1=CC(C(C=C1)(C(=O)O)O)O	Beta hydroxy acids and derivatives	134.821672
1,6-Dihydroxycyclohexa-2,4-diene-1-carboxylate|C04634	139.0389588	-1	[M+H-H2O]+	PUCYIVFXTPWJDD-UHFFFAOYSA-N	C7H8O4	C1=CC(C(C=C1)(C(=O)O)O)O	Beta hydroxy acids and derivatives	130.3497967
1,6-Dihydroxycyclohexa-2,4-diene-1-carboxylate|C04634	179.0315588	-1	[M+Na]+	PUCYIVFXTPWJDD-UHFFFAOYSA-N	C7H8O4	C1=CC(C(C=C1)(C(=O)O)O)O	Beta hydroxy acids and derivatives	140.1936254
1,6-Dihydroxycyclohexa-2,4-diene-1-carboxylate|C04634	174.0761588	-1	[M+NH4]+	PUCYIVFXTPWJDD-UHFFFAOYSA-N	C7H8O4	C1=CC(C(C=C1)(C(=O)O)O)O	Beta hydroxy acids and derivatives	138.990968
2,3-Bis-O-(geranylgeranyl)glycerol 1-phosphate|C04638	717.5217773	-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	284.9544698
2,3-Bis-O-(geranylgeranyl)glycerol 1-phosphate|C04638	699.5111773	-1	[M+H-H2O]+	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	284.2681173
2,3-Bis-O-(geranylgeranyl)glycerol 1-phosphate|C04638	739.5037773	-1	[M+Na]+	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	285.7509412
2,3-Bis-O-(geranylgeranyl)glycerol 1-phosphate|C04638	734.5483773	-1	[M+NH4]+	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	285.5753409
2,4-Dioxotetrahydropyrimidine D-ribonucleotide|C04639	327.0588168	-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	170.0016817
2,4-Dioxotetrahydropyrimidine D-ribonucleotide|C04639	309.0482168	-1	[M+H-H2O]+	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	166.9126861
2,4-Dioxotetrahydropyrimidine D-ribonucleotide|C04639	349.0408168	-1	[M+Na]+	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	173.6778717
2,4-Dioxotetrahydropyrimidine D-ribonucleotide|C04639	344.0854168	-1	[M+NH4]+	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	172.858213
2-(Formamido)-N1-(5'-phosphoribosyl)acetamidine|C04640	314.0748012	-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	165.4646058
2-(Formamido)-N1-(5'-phosphoribosyl)acetamidine|C04640	296.0642012	-1	[M+H-H2O]+	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	162.4400947
2-(Formamido)-N1-(5'-phosphoribosyl)acetamidine|C04640	336.0568012	-1	[M+Na]+	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	169.0637726
2-(Formamido)-N1-(5'-phosphoribosyl)acetamidine|C04640	331.1014012	-1	[M+NH4]+	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	168.2613158
2-(alpha-D-Galactosyl)-sn-glycerol 3-phosphate|C04641	335.0737982	-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	171.9172917
2-(alpha-D-Galactosyl)-sn-glycerol 3-phosphate|C04641	317.0631982	-1	[M+H-H2O]+	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	168.9773272
2-(alpha-D-Galactosyl)-sn-glycerol 3-phosphate|C04641	357.0557982	-1	[M+Na]+	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	175.4123418
2-(alpha-D-Galactosyl)-sn-glycerol 3-phosphate|C04641	352.1003982	-1	[M+NH4]+	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	174.6334417
2-Hydroxy-5-carboxymethylmuconate semialdehyde|C04642	201.039388	-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	143.3026619
2-Hydroxy-5-carboxymethylmuconate semialdehyde|C04642	183.028788	-1	[M+H-H2O]+	JCYNPXMAUUAOMA-PMRVSPHWSA-N	C8H8O6	C(/C(=C/O)/C=C/C(=O)C(=O)O)C(=O)O	Medium-chain keto acids and derivatives	139.5476095
2-Hydroxy-5-carboxymethylmuconate semialdehyde|C04642	223.021388	-1	[M+Na]+	JCYNPXMAUUAOMA-PMRVSPHWSA-N	C8H8O6	C(/C(=C/O)/C=C/C(=O)C(=O)O)C(=O)O	Medium-chain keto acids and derivatives	147.7998398
2-Hydroxy-5-carboxymethylmuconate semialdehyde|C04642	218.065988	-1	[M+NH4]+	JCYNPXMAUUAOMA-PMRVSPHWSA-N	C8H8O6	C(/C(=C/O)/C=C/C(=O)C(=O)O)C(=O)O	Medium-chain keto acids and derivatives	146.794355
7-Oxodeoxycholate|C04643	407.2792246	-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	202.2012578
7-Oxodeoxycholate|C04643	389.2686246	-1	[M+H-H2O]+	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	200.0431085
7-Oxodeoxycholate|C04643	429.2612246	-1	[M+Na]+	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	204.7490795
7-Oxodeoxycholate|C04643	424.3058246	-1	[M+NH4]+	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	204.183022
3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA|C04644	1184.451555	-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	320.7495272
3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA|C04644	1166.440955	-1	[M+H-H2O]+	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	321.3121456
3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA|C04644	1206.433555	-1	[M+Na]+	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	320.0357765
3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA|C04644	1201.478155	-1	[M+NH4]+	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	320.1992396
6-Thioinosine-5'-monophosphate|C04646	365.0315565	-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	177.4592225
6-Thioinosine-5'-monophosphate|C04646	347.0209565	-1	[M+H-H2O]+	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	174.6000458
6-Thioinosine-5'-monophosphate|C04646	387.0135565	-1	[M+Na]+	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	180.8541015
6-Thioinosine-5'-monophosphate|C04646	382.0581565	-1	[M+NH4]+	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	180.0979297
L-Phosphinothricin|C04650	182.0576946	-1	[M+H]+	IAJOBQBIJHVGMQ-BYPYZUCNSA-N	C5H12NO4P	CP(=O)(CC[C@@H](C(=O)O)N)O	Alpha amino acids	138.728983
L-Phosphinothricin|C04650	164.0470946	-1	[M+H-H2O]+	IAJOBQBIJHVGMQ-BYPYZUCNSA-N	C5H12NO4P	CP(=O)(CC[C@@H](C(=O)O)N)O	Alpha amino acids	134.9561627
L-Phosphinothricin|C04650	204.0396946	-1	[M+Na]+	IAJOBQBIJHVGMQ-BYPYZUCNSA-N	C5H12NO4P	CP(=O)(CC[C@@H](C(=O)O)N)O	Alpha amino acids	143.249078
L-Phosphinothricin|C04650	199.0842946	-1	[M+NH4]+	IAJOBQBIJHVGMQ-BYPYZUCNSA-N	C5H12NO4P	CP(=O)(CC[C@@H](C(=O)O)N)O	Alpha amino acids	142.2383107
UDP-2,3-bis(3-hydroxytetradecanoyl)glucosamine|C04652	1018.464866	-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	302.2159185
UDP-2,3-bis(3-hydroxytetradecanoyl)glucosamine|C04652	1000.454266	-1	[M+H-H2O]+	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	302.8379131
UDP-2,3-bis(3-hydroxytetradecanoyl)glucosamine|C04652	1040.446866	-1	[M+Na]+	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	301.4164145
UDP-2,3-bis(3-hydroxytetradecanoyl)glucosamine|C04652	1035.491466	-1	[M+NH4]+	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	301.6004773
(13E)-11alpha-Hydroxy-9,15-dioxoprost-13-enoate|C04654	353.2322744	-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	192.3348339
(13E)-11alpha-Hydroxy-9,15-dioxoprost-13-enoate|C04654	335.2216744	-1	[M+H-H2O]+	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	189.6848726
(13E)-11alpha-Hydroxy-9,15-dioxoprost-13-enoate|C04654	375.2142744	-1	[M+Na]+	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	195.4811898
(13E)-11alpha-Hydroxy-9,15-dioxoprost-13-enoate|C04654	370.2588744	-1	[M+NH4]+	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	194.7803837
(2S,3S)-2-Hydroxytridecane-1,2,3-tricarboxylate|C04655	333.1908035	-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	182.7331719
(2S,3S)-2-Hydroxytridecane-1,2,3-tricarboxylate|C04655	315.1802035	-1	[M+H-H2O]+	DQIHPEKINXOMBM-WBMJQRKESA-N	C16H28O7	CCCCCCCCCC[C@H](C(=O)O)[C@@](CC(=O)O)(C(=O)O)O	Tricarboxylic acids and derivatives	179.97771
(2S,3S)-2-Hydroxytridecane-1,2,3-tricarboxylate|C04655	355.1728035	-1	[M+Na]+	DQIHPEKINXOMBM-WBMJQRKESA-N	C16H28O7	CCCCCCCCCC[C@H](C(=O)O)[C@@](CC(=O)O)(C(=O)O)O	Tricarboxylic acids and derivatives	186.0081772
(2S,3S)-2-Hydroxytridecane-1,2,3-tricarboxylate|C04655	350.2174035	-1	[M+NH4]+	DQIHPEKINXOMBM-WBMJQRKESA-N	C16H28O7	CCCCCCCCCC[C@H](C(=O)O)[C@@](CC(=O)O)(C(=O)O)O	Tricarboxylic acids and derivatives	185.2783844
3'-Deoxydihydrostreptomycin 6,3''-bis-phosphate|C04660	728.2263665	-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	243.5854393
3'-Deoxydihydrostreptomycin 6,3''-bis-phosphate|C04660	710.2157665	-1	[M+H-H2O]+	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	243.2586191
3'-Deoxydihydrostreptomycin 6,3''-bis-phosphate|C04660	750.2083665	-1	[M+Na]+	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	243.9055049
3'-Deoxydihydrostreptomycin 6,3''-bis-phosphate|C04660	745.2529665	-1	[M+NH4]+	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	243.840888
Acadesine|C04663	259.1037197	-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	157.714076
Acadesine|C04663	241.0931197	-1	[M+H-H2O]+	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	154.1065927
Acadesine|C04663	281.0857197	-1	[M+Na]+	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	162.0250777
Acadesine|C04663	276.1303197	-1	[M+NH4]+	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	161.0621374
D-erythro-1-(Imidazol-4-yl)glycerol 3-phosphate|C04666	239.0427728	-1	[M+H]+	HFYBTHCYPKEDQQ-RITPCOANSA-N	C6H11N2O6P	C1=C(NC=N1)[C@@H]([C@@H](COP(=O)(O)O)O)O	Monoalkyl phosphates	151.5933261
D-erythro-1-(Imidazol-4-yl)glycerol 3-phosphate|C04666	221.0321728	-1	[M+H-H2O]+	HFYBTHCYPKEDQQ-RITPCOANSA-N	C6H11N2O6P	C1=C(NC=N1)[C@@H]([C@@H](COP(=O)(O)O)O)O	Monoalkyl phosphates	147.884069
D-erythro-1-(Imidazol-4-yl)glycerol 3-phosphate|C04666	261.0247728	-1	[M+Na]+	HFYBTHCYPKEDQQ-RITPCOANSA-N	C6H11N2O6P	C1=C(NC=N1)[C@@H]([C@@H](COP(=O)(O)O)O)O	Monoalkyl phosphates	156.0300112
D-erythro-1-(Imidazol-4-yl)glycerol 3-phosphate|C04666	256.0693728	-1	[M+NH4]+	HFYBTHCYPKEDQQ-RITPCOANSA-N	C6H11N2O6P	C1=C(NC=N1)[C@@H]([C@@H](COP(=O)(O)O)O)O	Monoalkyl phosphates	155.0386009
(1S,4S)-4-Hydroxy-3-oxocyclohexane-1-carboxylate|C04670	159.0652089	-1	[M+H]+	BYPXGAVDTZXOLE-WHFBIAKZSA-N	C7H10O4	C1C[C@@H](C(=O)C[C@H]1C(=O)O)O	Cyclic alcohols and derivatives	135.0585717
(1S,4S)-4-Hydroxy-3-oxocyclohexane-1-carboxylate|C04670	141.0546089	-1	[M+H-H2O]+	BYPXGAVDTZXOLE-WHFBIAKZSA-N	C7H10O4	C1C[C@@H](C(=O)C[C@H]1C(=O)O)O	Cyclic alcohols and derivatives	130.7060717
(1S,4S)-4-Hydroxy-3-oxocyclohexane-1-carboxylate|C04670	181.0472089	-1	[M+Na]+	BYPXGAVDTZXOLE-WHFBIAKZSA-N	C7H10O4	C1C[C@@H](C(=O)C[C@H]1C(=O)O)O	Cyclic alcohols and derivatives	140.2847198
(1S,4S)-4-Hydroxy-3-oxocyclohexane-1-carboxylate|C04670	176.0918089	-1	[M+NH4]+	BYPXGAVDTZXOLE-WHFBIAKZSA-N	C7H10O4	C1C[C@@H](C(=O)C[C@H]1C(=O)O)O	Cyclic alcohols and derivatives	139.114939
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate|C04671	353.2322744	-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	192.2533713
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate|C04671	335.2216744	-1	[M+H-H2O]+	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	189.6312264
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate|C04671	375.2142744	-1	[M+Na]+	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	195.3659728
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate|C04671	370.2588744	-1	[M+NH4]+	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	194.6727567
(9Z,15Z)-(13S)-12,13-Epoxyoctadeca-9,11,15-trienoic acid|C04672	293.211145	-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	178.5277065
(9Z,15Z)-(13S)-12,13-Epoxyoctadeca-9,11,15-trienoic acid|C04672	275.200545	-1	[M+H-H2O]+	YZBZORUZOSCZRN-DCUPSMFCSA-N	C18H28O3	CC/C=C\C[C@H]1/C(=C/C=C\CCCCCCCC(=O)O)/O1	Long-chain fatty acids	175.4117434
(9Z,15Z)-(13S)-12,13-Epoxyoctadeca-9,11,15-trienoic acid|C04672	315.193145	-1	[M+Na]+	YZBZORUZOSCZRN-DCUPSMFCSA-N	C18H28O3	CC/C=C\C[C@H]1/C(=C/C=C\CCCCCCCC(=O)O)/O1	Long-chain fatty acids	182.2440424
(9Z,15Z)-(13S)-12,13-Epoxyoctadeca-9,11,15-trienoic acid|C04672	310.237745	-1	[M+NH4]+	YZBZORUZOSCZRN-DCUPSMFCSA-N	C18H28O3	CC/C=C\C[C@H]1/C(=C/C=C\CCCCCCCC(=O)O)/O1	Long-chain fatty acids	181.4146419
1D-1-Guanidino-1-deoxy-3-dehydro-scyllo-inositol|C04673	220.0928206	-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	149.0530348
1D-1-Guanidino-1-deoxy-3-dehydro-scyllo-inositol|C04673	202.0822206	-1	[M+H-H2O]+	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	145.2883875
1D-1-Guanidino-1-deoxy-3-dehydro-scyllo-inositol|C04673	242.0748206	-1	[M+Na]+	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	153.5580534
1D-1-Guanidino-1-deoxy-3-dehydro-scyllo-inositol|C04673	237.1194206	-1	[M+NH4]+	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	152.5511713
3-D-Glucuronosyl-N2,6-disulfo-beta-D-glucosamine|C04674	516.0323904	-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	202.8925387
3-D-Glucuronosyl-N2,6-disulfo-beta-D-glucosamine|C04674	498.0217904	-1	[M+H-H2O]+	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	201.0865829
3-D-Glucuronosyl-N2,6-disulfo-beta-D-glucosamine|C04674	538.0143904	-1	[M+Na]+	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	205.0033595
3-D-Glucuronosyl-N2,6-disulfo-beta-D-glucosamine|C04674	533.0589904	-1	[M+NH4]+	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	204.5364868
3-Hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA|C04675	980.2273684	-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	280.4285209
3-Hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA|C04675	962.2167684	-1	[M+H-H2O]+	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	281.1352626
3-Hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA|C04675	1002.209368	-1	[M+Na]+	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	279.5160176
3-Hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA|C04675	997.2539684	-1	[M+NH4]+	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	279.7264648
Testololactone|C04676	303.1954949	-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	176.388832
Testololactone|C04676	285.1848949	-1	[M+H-H2O]+	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	173.2248552
Testololactone|C04676	325.1774949	-1	[M+Na]+	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	180.1608678
Testololactone|C04676	320.2220949	-1	[M+NH4]+	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	179.3191895
1-(5'-Phosphoribosyl)-5-amino-4-imidazolecarboxamide|C04677	339.0700502	-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	172.3867648
1-(5'-Phosphoribosyl)-5-amino-4-imidazolecarboxamide|C04677	321.0594502	-1	[M+H-H2O]+	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	169.4018959
1-(5'-Phosphoribosyl)-5-amino-4-imidazolecarboxamide|C04677	361.0520502	-1	[M+Na]+	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	175.9357372
1-(5'-Phosphoribosyl)-5-amino-4-imidazolecarboxamide|C04677	356.0966502	-1	[M+NH4]+	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	175.1447667
m-Carboxyphenyl phenylacetamidomethylphosphonate|C04684	350.078824	-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	179.045478
m-Carboxyphenyl phenylacetamidomethylphosphonate|C04684	332.068224	-1	[M+H-H2O]+	PQNMYMXNEUQFAJ-UHFFFAOYSA-N	C16H16NO6P	C1=CC=C(C=C1)CC(=O)NCP(=O)(O)OC2=CC=CC(=C2)C(=O)O	Benzoic acids	176.0017243
m-Carboxyphenyl phenylacetamidomethylphosphonate|C04684	372.060824	-1	[M+Na]+	PQNMYMXNEUQFAJ-UHFFFAOYSA-N	C16H16NO6P	C1=CC=C(C=C1)CC(=O)NCP(=O)(O)OC2=CC=CC(=C2)C(=O)O	Benzoic acids	182.66599
m-Carboxyphenyl phenylacetamidomethylphosphonate|C04684	367.105424	-1	[M+NH4]+	PQNMYMXNEUQFAJ-UHFFFAOYSA-N	C16H16NO6P	C1=CC=C(C=C1)CC(=O)NCP(=O)(O)OC2=CC=CC(=C2)C(=O)O	Benzoic acids	181.8589243
(13E)-(15S)-15-Hydroxy-9-oxoprosta-10,13-dienoate|C04685	337.2373598	-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	189.1616081
(13E)-(15S)-15-Hydroxy-9-oxoprosta-10,13-dienoate|C04685	319.2267598	-1	[M+H-H2O]+	BGKHCLZFGPIKKU-BGEXMHJYSA-N	C20H32O4	CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)C1CCCCCCC(=O)O)O	Prostaglandins and related compounds	186.3788592
(13E)-(15S)-15-Hydroxy-9-oxoprosta-10,13-dienoate|C04685	359.2193598	-1	[M+Na]+	BGKHCLZFGPIKKU-BGEXMHJYSA-N	C20H32O4	CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)C1CCCCCCC(=O)O)O	Prostaglandins and related compounds	192.4700062
(13E)-(15S)-15-Hydroxy-9-oxoprosta-10,13-dienoate|C04685	354.2639598	-1	[M+NH4]+	BGKHCLZFGPIKKU-BGEXMHJYSA-N	C20H32O4	CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)C1CCCCCCC(=O)O)O	Prostaglandins and related compounds	191.7326771
(13E)-(15S)-15-Hydroxy-9-oxoprosta-11,13-dienoate|C04686	337.2373598	-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	189.3458979
(13E)-(15S)-15-Hydroxy-9-oxoprosta-11,13-dienoate|C04686	319.2267598	-1	[M+H-H2O]+	PUIBPGHAXSCVRF-QHFGJBOXSA-N	C20H32O4	CCCCC[C@@H](/C=C/C1=CCC(=O)[C@@H]1CCCCCCC(=O)O)O	Prostaglandins and related compounds	186.5874201
(13E)-(15S)-15-Hydroxy-9-oxoprosta-11,13-dienoate|C04686	359.2193598	-1	[M+Na]+	PUIBPGHAXSCVRF-QHFGJBOXSA-N	C20H32O4	CCCCC[C@@H](/C=C/C1=CCC(=O)[C@@H]1CCCCCCC(=O)O)O	Prostaglandins and related compounds	192.6248534
(13E)-(15S)-15-Hydroxy-9-oxoprosta-11,13-dienoate|C04686	354.2639598	-1	[M+NH4]+	PUIBPGHAXSCVRF-QHFGJBOXSA-N	C20H32O4	CCCCC[C@@H](/C=C/C1=CCC(=O)[C@@H]1CCCCCCC(=O)O)O	Prostaglandins and related compounds	191.8941439
(1S,3R,4S)-3,4-Dihydroxycyclohexane-1-carboxylate|C04687	161.080859	-1	[M+H]+	PTPROPUVXIZJPL-HCWXCVPCSA-N	C7H12O4	C1C[C@@H]([C@@H](C[C@H]1C(=O)O)O)O	Cyclohexanols	137.111817
(1S,3R,4S)-3,4-Dihydroxycyclohexane-1-carboxylate|C04687	143.070259	-1	[M+H-H2O]+	PTPROPUVXIZJPL-HCWXCVPCSA-N	C7H12O4	C1C[C@@H]([C@@H](C[C@H]1C(=O)O)O)O	Cyclohexanols	132.8075811
(1S,3R,4S)-3,4-Dihydroxycyclohexane-1-carboxylate|C04687	183.062859	-1	[M+Na]+	PTPROPUVXIZJPL-HCWXCVPCSA-N	C7H12O4	C1C[C@@H]([C@@H](C[C@H]1C(=O)O)O)O	Cyclohexanols	142.2787856
(1S,3R,4S)-3,4-Dihydroxycyclohexane-1-carboxylate|C04687	178.107459	-1	[M+NH4]+	PTPROPUVXIZJPL-HCWXCVPCSA-N	C7H12O4	C1C[C@@H]([C@@H](C[C@H]1C(=O)O)O)O	Cyclohexanols	141.1223708
2-(Hydroxymethyl)-3-(acetamidomethylene)succinate|C04690	218.0659372	-1	[M+H]+	BHXUWJPOOLFBAP-DJWKRKHSSA-N	C8H11NO6	CC(=O)N/C=C(/C(CO)C(=O)O)\C(=O)O	Hydroxy fatty acids	146.6005952
2-(Hydroxymethyl)-3-(acetamidomethylene)succinate|C04690	200.0553372	-1	[M+H-H2O]+	BHXUWJPOOLFBAP-DJWKRKHSSA-N	C8H11NO6	CC(=O)N/C=C(/C(CO)C(=O)O)\C(=O)O	Hydroxy fatty acids	143.0685332
2-(Hydroxymethyl)-3-(acetamidomethylene)succinate|C04690	240.0479372	-1	[M+Na]+	BHXUWJPOOLFBAP-DJWKRKHSSA-N	C8H11NO6	CC(=O)N/C=C(/C(CO)C(=O)O)\C(=O)O	Hydroxy fatty acids	150.8247091
2-(Hydroxymethyl)-3-(acetamidomethylene)succinate|C04690	235.0925372	-1	[M+NH4]+	BHXUWJPOOLFBAP-DJWKRKHSSA-N	C8H11NO6	CC(=O)N/C=C(/C(CO)C(=O)O)\C(=O)O	Hydroxy fatty acids	149.8808621
2-Dehydro-3-deoxy-D-arabino-heptonate 7-phosphate|C04691	289.0319334	-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	160.6876173
2-Dehydro-3-deoxy-D-arabino-heptonate 7-phosphate|C04691	271.0213334	-1	[M+H-H2O]+	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	157.5579167
2-Dehydro-3-deoxy-D-arabino-heptonate 7-phosphate|C04691	311.0139334	-1	[M+Na]+	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	164.417582
2-Dehydro-3-deoxy-D-arabino-heptonate 7-phosphate|C04691	306.0585334	-1	[M+NH4]+	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	163.5854119
5-O-(Indol-3-ylacetyl-myo-inositol) D-galactoside|C04695	500.1762756	-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	213.044108
5-O-(Indol-3-ylacetyl-myo-inositol) D-galactoside|C04695	482.1656756	-1	[M+H-H2O]+	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	211.3926754
5-O-(Indol-3-ylacetyl-myo-inositol) D-galactoside|C04695	522.1582756	-1	[M+Na]+	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	214.9686575
5-O-(Indol-3-ylacetyl-myo-inositol) D-galactoside|C04695	517.2028756	-1	[M+NH4]+	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	214.5435513
Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside|C04698	341.1442472	-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	179.6130291
Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside|C04698	323.1336472	-1	[M+H-H2O]+	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	176.7099559
Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside|C04698	363.1262472	-1	[M+Na]+	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	183.0622974
Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside|C04698	358.1708472	-1	[M+NH4]+	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	182.293789
UDP-N-acetylmuramoyl-L-alanyl-alpha-D-glutamyl-L-lysine|C04700	1008.284669	-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	281.4661597
UDP-N-acetylmuramoyl-L-alanyl-alpha-D-glutamyl-L-lysine|C04700	990.274069	-1	[M+H-H2O]+	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	282.3022034
UDP-N-acetylmuramoyl-L-alanyl-alpha-D-glutamyl-L-lysine|C04700	1030.266669	-1	[M+Na]+	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	280.3960044
UDP-N-acetylmuramoyl-L-alanyl-alpha-D-glutamyl-L-lysine|C04700	1025.311269	-1	[M+NH4]+	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	280.6419722
UDPMurNAc(oyl-L-Ala-D-gamma-Glu-L-Lys-D-Ala-D-Ala)|C04702	1150.358897	-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	302.8171334
UDPMurNAc(oyl-L-Ala-D-gamma-Glu-L-Lys-D-Ala-D-Ala)|C04702	1132.348297	-1	[M+H-H2O]+	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	303.8377326
UDPMurNAc(oyl-L-Ala-D-gamma-Glu-L-Lys-D-Ala-D-Ala)|C04702	1172.340897	-1	[M+Na]+	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	301.536235
UDPMurNAc(oyl-L-Ala-D-gamma-Glu-L-Lys-D-Ala-D-Ala)|C04702	1167.385497	-1	[M+NH4]+	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	301.8283196
alpha-D-Galactosyl-(1,1')-sn-glycerol 3-phosphate|C04703	335.0737982	-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	171.8073485
alpha-D-Galactosyl-(1,1')-sn-glycerol 3-phosphate|C04703	317.0631982	-1	[M+H-H2O]+	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	168.8879738
alpha-D-Galactosyl-(1,1')-sn-glycerol 3-phosphate|C04703	357.0557982	-1	[M+Na]+	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	175.2773515
alpha-D-Galactosyl-(1,1')-sn-glycerol 3-phosphate|C04703	352.1003982	-1	[M+NH4]+	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	174.5040894
cis-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide|C04706	174.9792863	-1	[M+H]+	ADSGHWJRPOXXTD-NSCUHMNNSA-N	C6H3ClO4	C\1=C(C(=O)O/C1=C/C(=O)O)Cl	Butenolides	134.8221992
cis-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide|C04706	156.9686863	-1	[M+H-H2O]+	ADSGHWJRPOXXTD-NSCUHMNNSA-N	C6H3ClO4	C\1=C(C(=O)O/C1=C/C(=O)O)Cl	Butenolides	130.4342075
cis-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide|C04706	196.9612863	-1	[M+Na]+	ADSGHWJRPOXXTD-NSCUHMNNSA-N	C6H3ClO4	C\1=C(C(=O)O/C1=C/C(=O)O)Cl	Butenolides	140.09097
cis-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide|C04706	192.0058863	-1	[M+NH4]+	ADSGHWJRPOXXTD-NSCUHMNNSA-N	C6H3ClO4	C\1=C(C(=O)O/C1=C/C(=O)O)Cl	Butenolides	138.9116471
(5Z,13E)-11alpha-Hydroxy-9,15-dioxoprost-13-enoate|C04707	351.2166243	-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	190.994549
(5Z,13E)-11alpha-Hydroxy-9,15-dioxoprost-13-enoate|C04707	333.2060243	-1	[M+H-H2O]+	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	188.282272
(5Z,13E)-11alpha-Hydroxy-9,15-dioxoprost-13-enoate|C04707	373.1986243	-1	[M+Na]+	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	194.2165878
(5Z,13E)-11alpha-Hydroxy-9,15-dioxoprost-13-enoate|C04707	368.2432243	-1	[M+NH4]+	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	193.4987578
3'-Deoxydihydrostreptomycin 3'alpha,6-bisphosphate|C04709	728.2263665	-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	243.8049266
3'-Deoxydihydrostreptomycin 3'alpha,6-bisphosphate|C04709	710.2157665	-1	[M+H-H2O]+	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	243.4633275
3'-Deoxydihydrostreptomycin 3'alpha,6-bisphosphate|C04709	750.2083665	-1	[M+Na]+	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	244.142889
3'-Deoxydihydrostreptomycin 3'alpha,6-bisphosphate|C04709	745.2529665	-1	[M+NH4]+	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	244.0742513
5-(3-Hydroxy-4-acetoxybut-1-ynyl)-2,2'-bithiophene|C04711	293.0300863	-1	[M+H]+	PNRXZPUOVXRYEX-UHFFFAOYSA-N	C14H12O3S2	CC(=O)OCC(C#CC1=CC=C(S1)C2=CC=CS2)O	Bi- and oligothiophenes	164.1821656
5-(3-Hydroxy-4-acetoxybut-1-ynyl)-2,2'-bithiophene|C04711	275.0194863	-1	[M+H-H2O]+	PNRXZPUOVXRYEX-UHFFFAOYSA-N	C14H12O3S2	CC(=O)OCC(C#CC1=CC=C(S1)C2=CC=CS2)O	Bi- and oligothiophenes	160.6640704
5-(3-Hydroxy-4-acetoxybut-1-ynyl)-2,2'-bithiophene|C04711	315.0120863	-1	[M+Na]+	PNRXZPUOVXRYEX-UHFFFAOYSA-N	C14H12O3S2	CC(=O)OCC(C#CC1=CC=C(S1)C2=CC=CS2)O	Bi- and oligothiophenes	168.38405
5-(3-Hydroxy-4-acetoxybut-1-ynyl)-2,2'-bithiophene|C04711	310.0566863	-1	[M+NH4]+	PNRXZPUOVXRYEX-UHFFFAOYSA-N	C14H12O3S2	CC(=O)OCC(C#CC1=CC=C(S1)C2=CC=CS2)O	Bi- and oligothiophenes	167.445705
(7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate|C04712	415.0806013	-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	185.5419922
(7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate|C04712	397.0700013	-1	[M+H-H2O]+	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	183.4442168
(7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate|C04712	437.0626013	-1	[M+Na]+	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	188.0113058
(7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate|C04712	432.1072013	-1	[M+NH4]+	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	187.4634078
N6-(delta2-Isopentenyl)-adenosine 5'-monophosphate|C04713	416.1329849	-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	194.0981834
N6-(delta2-Isopentenyl)-adenosine 5'-monophosphate|C04713	398.1223849	-1	[M+H-H2O]+	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	191.8168512
N6-(delta2-Isopentenyl)-adenosine 5'-monophosphate|C04713	438.1149849	-1	[M+Na]+	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	196.7894891
N6-(delta2-Isopentenyl)-adenosine 5'-monophosphate|C04713	433.1595849	-1	[M+NH4]+	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	196.1917465
Nuatigenin|C04715	431.3156102	-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	210.1415998
Nuatigenin|C04715	413.3050102	-1	[M+H-H2O]+	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	208.1291473
Nuatigenin|C04715	453.2976102	-1	[M+Na]+	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	212.5160125
Nuatigenin|C04715	448.3422102	-1	[M+NH4]+	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	211.9886188
(9Z,11E)-(13S)-13-Hydroperoxyoctadeca-9,11-dienoic acid|C04717	313.2373598	-1	[M+H]+	JDSRHVWSAMTSSN-IRQZEAMPSA-N	C18H32O4	CCCCC[C@@H](/C=C/C=C\CCCCCCCC(=O)O)OO	Lineolic acids and derivatives	184.5824203
(9Z,11E)-(13S)-13-Hydroperoxyoctadeca-9,11-dienoic acid|C04717	295.2267598	-1	[M+H-H2O]+	JDSRHVWSAMTSSN-IRQZEAMPSA-N	C18H32O4	CCCCC[C@@H](/C=C/C=C\CCCCCCCC(=O)O)OO	Lineolic acids and derivatives	181.6890775
(9Z,11E)-(13S)-13-Hydroperoxyoctadeca-9,11-dienoic acid|C04717	335.2193598	-1	[M+Na]+	JDSRHVWSAMTSSN-IRQZEAMPSA-N	C18H32O4	CCCCC[C@@H](/C=C/C=C\CCCCCCCC(=O)O)OO	Lineolic acids and derivatives	188.0284921
(9Z,11E)-(13S)-13-Hydroperoxyoctadeca-9,11-dienoic acid|C04717	330.2639598	-1	[M+NH4]+	JDSRHVWSAMTSSN-IRQZEAMPSA-N	C18H32O4	CCCCC[C@@H](/C=C/C=C\CCCCCCCC(=O)O)OO	Lineolic acids and derivatives	187.2598728
1,6,6-Trimethyl-2,7-dioxabicyclo[3.2.2]nonan-3-one|C04718	185.1172445	-1	[M+H]+	KAUZXNDCPVMFCH-UHFFFAOYSA-N	C10H16O3	CC1(C2CCC(O1)(OC(=O)C2)C)C	Lactones	139.6931674
1,6,6-Trimethyl-2,7-dioxabicyclo[3.2.2]nonan-3-one|C04718	167.1066445	-1	[M+H-H2O]+	KAUZXNDCPVMFCH-UHFFFAOYSA-N	C10H16O3	CC1(C2CCC(O1)(OC(=O)C2)C)C	Lactones	135.3956224
1,6,6-Trimethyl-2,7-dioxabicyclo[3.2.2]nonan-3-one|C04718	207.0992445	-1	[M+Na]+	KAUZXNDCPVMFCH-UHFFFAOYSA-N	C10H16O3	CC1(C2CCC(O1)(OC(=O)C2)C)C	Lactones	144.8512473
1,6,6-Trimethyl-2,7-dioxabicyclo[3.2.2]nonan-3-one|C04718	202.1438445	-1	[M+NH4]+	KAUZXNDCPVMFCH-UHFFFAOYSA-N	C10H16O3	CC1(C2CCC(O1)(OC(=O)C2)C)C	Lactones	143.6969031
1-Hydroxy-2-(beta-D-glucosyloxy)-9,10-anthraquinone|C04719	403.1023823	-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	192.5080708
1-Hydroxy-2-(beta-D-glucosyloxy)-9,10-anthraquinone|C04719	385.0917823	-1	[M+H-H2O]+	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	189.9282747
1-Hydroxy-2-(beta-D-glucosyloxy)-9,10-anthraquinone|C04719	425.0843823	-1	[M+Na]+	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	195.5626759
1-Hydroxy-2-(beta-D-glucosyloxy)-9,10-anthraquinone|C04719	420.1289823	-1	[M+NH4]+	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	194.8831353
DIMBOA|C04720	212.0553725	-1	[M+H]+	GDNZNIJPBQATCZ-UHFFFAOYSA-N	C9H9NO5	COC1=CC2=C(C=C1)N(C(=O)C(O2)O)O	Benzoxazinones	146.6179167
DIMBOA|C04720	194.0447725	-1	[M+H-H2O]+	GDNZNIJPBQATCZ-UHFFFAOYSA-N	C9H9NO5	COC1=CC2=C(C=C1)N(C(=O)C(O2)O)O	Benzoxazinones	142.5008697
DIMBOA|C04720	234.0373725	-1	[M+Na]+	GDNZNIJPBQATCZ-UHFFFAOYSA-N	C9H9NO5	COC1=CC2=C(C=C1)N(C(=O)C(O2)O)O	Benzoxazinones	151.5531334
DIMBOA|C04720	229.0819725	-1	[M+NH4]+	GDNZNIJPBQATCZ-UHFFFAOYSA-N	C9H9NO5	COC1=CC2=C(C=C1)N(C(=O)C(O2)O)O	Benzoxazinones	150.4492702
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoate|C04722	451.3418249	-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	213.7622921
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoate|C04722	433.3312249	-1	[M+H-H2O]+	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	211.9881696
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoate|C04722	473.3238249	-1	[M+Na]+	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	215.8460349
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoate|C04722	468.3684249	-1	[M+NH4]+	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	215.3841405
1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide|C04731	190.1226642	-1	[M+H]+	FZVSMNOAJGWONA-UHFFFAOYSA-N	C12H15NO	C[N+]1(CCC(=CC1)C2=CC=CC=C2)[O-]	Hydropyridines	141.1769255
1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide|C04731	172.1120642	-1	[M+H-H2O]+	FZVSMNOAJGWONA-UHFFFAOYSA-N	C12H15NO	C[N+]1(CCC(=CC1)C2=CC=CC=C2)[O-]	Hydropyridines	136.8059909
1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide|C04731	212.1046642	-1	[M+Na]+	FZVSMNOAJGWONA-UHFFFAOYSA-N	C12H15NO	C[N+]1(CCC(=CC1)C2=CC=CC=C2)[O-]	Hydropyridines	146.4241252
1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide|C04731	207.1492642	-1	[M+NH4]+	FZVSMNOAJGWONA-UHFFFAOYSA-N	C12H15NO	C[N+]1(CCC(=CC1)C2=CC=CC=C2)[O-]	Hydropyridines	145.2497353
5-Amino-6-(1-D-ribitylamino)uracil|C04732	277.1142844	-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	160.443318
5-Amino-6-(1-D-ribitylamino)uracil|C04732	259.1036844	-1	[M+H-H2O]+	XKQZIXVJVUPORE-RPDRRWSUSA-N	C9H16N4O6	C([C@@H]([C@@H]([C@@H](CO)O)O)O)NC1=C(C(=O)NC(=O)N1)N	Pentoses	157.1363242
5-Amino-6-(1-D-ribitylamino)uracil|C04732	299.0962844	-1	[M+Na]+	XKQZIXVJVUPORE-RPDRRWSUSA-N	C9H16N4O6	C([C@@H]([C@@H]([C@@H](CO)O)O)O)NC1=C(C(=O)NC(=O)N1)N	Pentoses	164.3879614
5-Amino-6-(1-D-ribitylamino)uracil|C04732	294.1408844	-1	[M+NH4]+	XKQZIXVJVUPORE-RPDRRWSUSA-N	C9H16N4O6	C([C@@H]([C@@H]([C@@H](CO)O)O)O)NC1=C(C(=O)NC(=O)N1)N	Pentoses	163.5075645
4-(4-Deoxy-beta-D-gluc-4-enuronosyl)-D-galacturonate|C04733	353.0714761	-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	177.7143385
4-(4-Deoxy-beta-D-gluc-4-enuronosyl)-D-galacturonate|C04733	335.0608761	-1	[M+H-H2O]+	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	174.7491992
4-(4-Deoxy-beta-D-gluc-4-enuronosyl)-D-galacturonate|C04733	375.0534761	-1	[M+Na]+	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	181.2385969
4-(4-Deoxy-beta-D-gluc-4-enuronosyl)-D-galacturonate|C04733	370.0980761	-1	[M+NH4]+	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	180.4532571
1-(5'-Phosphoribosyl)-5-formamido-4-imidazolecarboxamide|C04734	367.0649648	-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	177.0511297
1-(5'-Phosphoribosyl)-5-formamido-4-imidazolecarboxamide|C04734	349.0543648	-1	[M+H-H2O]+	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	174.269878
1-(5'-Phosphoribosyl)-5-formamido-4-imidazolecarboxamide|C04734	389.0469648	-1	[M+Na]+	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	180.3513968
1-(5'-Phosphoribosyl)-5-formamido-4-imidazolecarboxamide|C04734	384.0915648	-1	[M+NH4]+	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	179.6165041
UDP-3-O-(3-hydroxytetradecanoyl)-N-acetylglucosamine|C04738	834.2821502	-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	267.8516587
UDP-3-O-(3-hydroxytetradecanoyl)-N-acetylglucosamine|C04738	816.2715502	-1	[M+H-H2O]+	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	267.9651837
UDP-3-O-(3-hydroxytetradecanoyl)-N-acetylglucosamine|C04738	856.2641502	-1	[M+Na]+	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	267.6487679
UDP-3-O-(3-hydroxytetradecanoyl)-N-acetylglucosamine|C04738	851.3087502	-1	[M+NH4]+	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	267.7006415
UDP-N-acetyl-6-(alpha-D-galactose-1-phospho)-alpha-D-glucosamine|C04739	850.1080239	-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	249.2967387
UDP-N-acetyl-6-(alpha-D-galactose-1-phospho)-alpha-D-glucosamine|C04739	832.0974239	-1	[M+H-H2O]+	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	249.4983878
UDP-N-acetyl-6-(alpha-D-galactose-1-phospho)-alpha-D-glucosamine|C04739	872.0900239	-1	[M+Na]+	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	248.9795291
UDP-N-acetyl-6-(alpha-D-galactose-1-phospho)-alpha-D-glucosamine|C04739	867.1346239	-1	[M+NH4]+	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	249.0578174
Alprostadil|C04741	355.2479245	-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	194.146875
Alprostadil|C04741	337.2373245	-1	[M+H-H2O]+	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	191.5347144
Alprostadil|C04741	377.2299245	-1	[M+Na]+	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	197.2471802
Alprostadil|C04741	372.2745245	-1	[M+NH4]+	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	196.5567463
(15S)-15-Hydroxy-5,8,11-cis-13-trans-eicosatetraenoate|C04742	321.2424451	-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	186.8241036
(15S)-15-Hydroxy-5,8,11-cis-13-trans-eicosatetraenoate|C04742	303.2318451	-1	[M+H-H2O]+	JSFATNQSLKRBCI-VAEKSGALSA-N	C20H32O3	CCCCC[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)O	Hydroxyeicosatetraenoic acids	183.9327516
(15S)-15-Hydroxy-5,8,11-cis-13-trans-eicosatetraenoate|C04742	343.2244451	-1	[M+Na]+	JSFATNQSLKRBCI-VAEKSGALSA-N	C20H32O3	CCCCC[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)O	Hydroxyeicosatetraenoic acids	190.2688219
(15S)-15-Hydroxy-5,8,11-cis-13-trans-eicosatetraenoate|C04742	338.2690451	-1	[M+NH4]+	JSFATNQSLKRBCI-VAEKSGALSA-N	C20H32O3	CCCCC[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)O	Hydroxyeicosatetraenoic acids	189.5004038
2,6-Diamino-4-hydroxy-5-(N-methyl)formamidopyrimidine|C04744	184.0829246	-1	[M+H]+	CGWDNAFNQOBSCK-UHFFFAOYSA-N	C6H9N5O2	CN(C=O)C1=C(NC(=NC1=O)N)N	Hydroxypyrimidines	140.1915181
2,6-Diamino-4-hydroxy-5-(N-methyl)formamidopyrimidine|C04744	166.0723246	-1	[M+H-H2O]+	CGWDNAFNQOBSCK-UHFFFAOYSA-N	C6H9N5O2	CN(C=O)C1=C(NC(=NC1=O)N)N	Hydroxypyrimidines	136.0655462
2,6-Diamino-4-hydroxy-5-(N-methyl)formamidopyrimidine|C04744	206.0649246	-1	[M+Na]+	CGWDNAFNQOBSCK-UHFFFAOYSA-N	C6H9N5O2	CN(C=O)C1=C(NC(=NC1=O)N)N	Hydroxypyrimidines	145.1396449
2,6-Diamino-4-hydroxy-5-(N-methyl)formamidopyrimidine|C04744	201.1095246	-1	[M+NH4]+	CGWDNAFNQOBSCK-UHFFFAOYSA-N	C6H9N5O2	CN(C=O)C1=C(NC(=NC1=O)N)N	Hydroxypyrimidines	144.0326802
3beta-Hydroxy-5alpha-cholest-7-ene-4alpha-carboxylate|C04746	431.3519957	-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	210.0810542
3beta-Hydroxy-5alpha-cholest-7-ene-4alpha-carboxylate|C04746	413.3413957	-1	[M+H-H2O]+	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	208.154984
3beta-Hydroxy-5alpha-cholest-7-ene-4alpha-carboxylate|C04746	453.3339957	-1	[M+Na]+	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	212.3527171
3beta-Hydroxy-5alpha-cholest-7-ene-4alpha-carboxylate|C04746	448.3785957	-1	[M+NH4]+	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	211.8482274
1-(5-Phospho-D-ribosyl)-5-amino-4-imidazolecarboxylate|C04751	340.0540658	-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	172.3552225
1-(5-Phospho-D-ribosyl)-5-amino-4-imidazolecarboxylate|C04751	322.0434658	-1	[M+H-H2O]+	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	169.3705178
1-(5-Phospho-D-ribosyl)-5-amino-4-imidazolecarboxylate|C04751	362.0360658	-1	[M+Na]+	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	175.9039276
1-(5-Phospho-D-ribosyl)-5-amino-4-imidazolecarboxylate|C04751	357.0806658	-1	[M+NH4]+	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	175.1130237
4-Amino-5-hydroxymethyl-2-methylpyrimidine diphosphate|C04752	300.014523	-1	[M+H]+	AGQJQCFEPUVXNK-UHFFFAOYSA-N	C6H11N3O7P2	CC1=NC=C(C(=N1)N)COP(=O)(O)OP(=O)(O)O	Organic pyrophosphates	162.7627629
4-Amino-5-hydroxymethyl-2-methylpyrimidine diphosphate|C04752	282.003923	-1	[M+H-H2O]+	AGQJQCFEPUVXNK-UHFFFAOYSA-N	C6H11N3O7P2	CC1=NC=C(C(=N1)N)COP(=O)(O)OP(=O)(O)O	Organic pyrophosphates	159.5345302
4-Amino-5-hydroxymethyl-2-methylpyrimidine diphosphate|C04752	321.996523	-1	[M+Na]+	AGQJQCFEPUVXNK-UHFFFAOYSA-N	C6H11N3O7P2	CC1=NC=C(C(=N1)N)COP(=O)(O)OP(=O)(O)O	Organic pyrophosphates	166.6101371
4-Amino-5-hydroxymethyl-2-methylpyrimidine diphosphate|C04752	317.041123	-1	[M+NH4]+	AGQJQCFEPUVXNK-UHFFFAOYSA-N	C6H11N3O7P2	CC1=NC=C(C(=N1)N)COP(=O)(O)OP(=O)(O)O	Organic pyrophosphates	165.7517739
(5Z,13E)-9alpha-Hydroxy-11,15-dioxoprosta-5,13-dienoate|C04758	351.2166243	-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	190.9889712
(5Z,13E)-9alpha-Hydroxy-11,15-dioxoprosta-5,13-dienoate|C04758	333.2060243	-1	[M+H-H2O]+	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	188.2771261
(5Z,13E)-9alpha-Hydroxy-11,15-dioxoprosta-5,13-dienoate|C04758	373.1986243	-1	[M+Na]+	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	194.2104857
(5Z,13E)-9alpha-Hydroxy-11,15-dioxoprosta-5,13-dienoate|C04758	368.2432243	-1	[M+NH4]+	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	193.4927736
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoyl-CoA|C04760	1200.446469	-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	320.1719566
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoyl-CoA|C04760	1182.435869	-1	[M+H-H2O]+	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	320.7840344
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoyl-CoA|C04760	1222.428469	-1	[M+Na]+	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	319.3983058
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoyl-CoA|C04760	1217.473069	-1	[M+NH4]+	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	319.5752264
O-(1->4)-alpha-L-Dihydrostreptosyl-streptidine 6-phosphate|C04767	489.1704926	-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	203.1765784
O-(1->4)-alpha-L-Dihydrostreptosyl-streptidine 6-phosphate|C04767	471.1598926	-1	[M+H-H2O]+	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	201.4087353
O-(1->4)-alpha-L-Dihydrostreptosyl-streptidine 6-phosphate|C04767	511.1524926	-1	[M+Na]+	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	205.2423173
O-(1->4)-alpha-L-Dihydrostreptosyl-streptidine 6-phosphate|C04767	506.1970926	-1	[M+NH4]+	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	204.785471
L-Mimosine|C04771	199.0713569	-1	[M+H]+	WZNJWVWKTVETCG-YFKPBYRVSA-N	C8H10N2O4	C1=CN(C=C(C1=O)O)C[C@@H](C(=O)O)N	Alpha amino acids	142.9740297
L-Mimosine|C04771	181.0607569	-1	[M+H-H2O]+	WZNJWVWKTVETCG-YFKPBYRVSA-N	C8H10N2O4	C1=CN(C=C(C1=O)O)C[C@@H](C(=O)O)N	Alpha amino acids	138.9516981
L-Mimosine|C04771	221.0533569	-1	[M+Na]+	WZNJWVWKTVETCG-YFKPBYRVSA-N	C8H10N2O4	C1=CN(C=C(C1=O)O)C[C@@H](C(=O)O)N	Alpha amino acids	147.7948534
L-Mimosine|C04771	216.0979569	-1	[M+NH4]+	WZNJWVWKTVETCG-YFKPBYRVSA-N	C8H10N2O4	C1=CN(C=C(C1=O)O)C[C@@H](C(=O)O)N	Alpha amino acids	146.7166611
3-Hydroxy-4-hydroxymethyl-2-methylpyridine-5-carboxylate|C04773	184.0604578	-1	[M+H]+	VJZTVPVXKYQRJZ-UHFFFAOYSA-N	C8H9NO4	CC1=NC=C(C(=C1O)CO)C(=O)O	Pyridinecarboxylic acids	139.0921198
3-Hydroxy-4-hydroxymethyl-2-methylpyridine-5-carboxylate|C04773	166.0498578	-1	[M+H-H2O]+	VJZTVPVXKYQRJZ-UHFFFAOYSA-N	C8H9NO4	CC1=NC=C(C(=C1O)CO)C(=O)O	Pyridinecarboxylic acids	134.821614
3-Hydroxy-4-hydroxymethyl-2-methylpyridine-5-carboxylate|C04773	206.0424578	-1	[M+Na]+	VJZTVPVXKYQRJZ-UHFFFAOYSA-N	C8H9NO4	CC1=NC=C(C(=C1O)CO)C(=O)O	Pyridinecarboxylic acids	144.2167455
3-Hydroxy-4-hydroxymethyl-2-methylpyridine-5-carboxylate|C04773	201.0870578	-1	[M+NH4]+	VJZTVPVXKYQRJZ-UHFFFAOYSA-N	C8H9NO4	CC1=NC=C(C(=C1O)CO)C(=O)O	Pyridinecarboxylic acids	143.0699863
N1-(5-Phospho-alpha-D-ribosyl)-5,6-dimethylbenzimidazole|C04778	359.1002877	-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	182.1723457
N1-(5-Phospho-alpha-D-ribosyl)-5,6-dimethylbenzimidazole|C04778	341.0896877	-1	[M+H-H2O]+	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	179.3638042
N1-(5-Phospho-alpha-D-ribosyl)-5,6-dimethylbenzimidazole|C04778	381.0822877	-1	[M+Na]+	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	185.5063373
N1-(5-Phospho-alpha-D-ribosyl)-5,6-dimethylbenzimidazole|C04778	376.1268877	-1	[M+NH4]+	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	184.7638029
8-[(1R,2R)-3-Oxo-2-{(Z)-pent-2-enyl}cyclopentyl]octanoate|C04780	295.2267951	-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	177.7773644
8-[(1R,2R)-3-Oxo-2-{(Z)-pent-2-enyl}cyclopentyl]octanoate|C04780	277.2161951	-1	[M+H-H2O]+	BZXZFDKIRZBJEP-JMTMCXQRSA-N	C18H30O3	CC/C=C\C[C@H]1[C@H](CCC1=O)CCCCCCCC(=O)O	Prostaglandins and related compounds	174.7465292
8-[(1R,2R)-3-Oxo-2-{(Z)-pent-2-enyl}cyclopentyl]octanoate|C04780	317.2087951	-1	[M+Na]+	BZXZFDKIRZBJEP-JMTMCXQRSA-N	C18H30O3	CC/C=C\C[C@H]1[C@H](CCC1=O)CCCCCCCC(=O)O	Prostaglandins and related compounds	181.3884255
8-[(1R,2R)-3-Oxo-2-{(Z)-pent-2-enyl}cyclopentyl]octanoate|C04780	312.2533951	-1	[M+NH4]+	BZXZFDKIRZBJEP-JMTMCXQRSA-N	C18H30O3	CC/C=C\C[C@H]1[C@H](CCC1=O)CCCCCCCC(=O)O	Prostaglandins and related compounds	180.5828873
cis-4,5-Dihydroxycyclohexa-1(6),2-diene-1,2-dicarboxylate|C04783	201.039388	-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	143.9774435
cis-4,5-Dihydroxycyclohexa-1(6),2-diene-1,2-dicarboxylate|C04783	183.028788	-1	[M+H-H2O]+	MFSRJRFDIILHFC-OLQVQODUSA-N	C8H8O6	C1=C(C(=C[C@@H]([C@@H]1O)O)C(=O)O)C(=O)O	Dicarboxylic acids and derivatives	139.9355099
cis-4,5-Dihydroxycyclohexa-1(6),2-diene-1,2-dicarboxylate|C04783	223.021388	-1	[M+Na]+	MFSRJRFDIILHFC-OLQVQODUSA-N	C8H8O6	C1=C(C(=C[C@@H]([C@@H]1O)O)C(=O)O)C(=O)O	Dicarboxylic acids and derivatives	148.8219063
cis-4,5-Dihydroxycyclohexa-1(6),2-diene-1,2-dicarboxylate|C04783	218.065988	-1	[M+NH4]+	MFSRJRFDIILHFC-OLQVQODUSA-N	C8H8O6	C1=C(C(=C[C@@H]([C@@H]1O)O)C(=O)O)C(=O)O	Dicarboxylic acids and derivatives	147.7384127
13(S)-HPOT|C04785	311.2217097	-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	182.9706385
13(S)-HPOT|C04785	293.2111097	-1	[M+H-H2O]+	UYQGVDXDXBAABN-FQSPHKRJSA-N	C18H30O4	CC/C=C\C[C@@H](/C=C/C=C\CCCCCCCC(=O)O)OO	Lineolic acids and derivatives	180.0061837
13(S)-HPOT|C04785	333.2037097	-1	[M+Na]+	UYQGVDXDXBAABN-FQSPHKRJSA-N	C18H30O4	CC/C=C\C[C@@H](/C=C/C=C\CCCCCCCC(=O)O)OO	Lineolic acids and derivatives	186.503176
13(S)-HPOT|C04785	328.2483097	-1	[M+NH4]+	UYQGVDXDXBAABN-FQSPHKRJSA-N	C18H30O4	CC/C=C\C[C@@H](/C=C/C=C\CCCCCCCC(=O)O)OO	Lineolic acids and derivatives	185.7150977
Cyanidin 3-rutinoside 5-glucoside chloride|C04787	793.1952717	-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	258.1772279
Cyanidin 3-rutinoside 5-glucoside chloride|C04787	775.1846717	-1	[M+H-H2O]+	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	257.9871681
Cyanidin 3-rutinoside 5-glucoside chloride|C04787	815.1772717	-1	[M+Na]+	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	258.3352243
Cyanidin 3-rutinoside 5-glucoside chloride|C04787	810.2218717	-1	[M+NH4]+	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	258.3066732
3,4-Dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione|C04793	317.1747594	-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	177.1146554
3,4-Dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione|C04793	299.1641594	-1	[M+H-H2O]+	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	173.9173719
3,4-Dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione|C04793	339.1567594	-1	[M+Na]+	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	180.925624
3,4-Dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione|C04793	334.2013594	-1	[M+NH4]+	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	180.0753336
4-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde|C04796	230.0659372	-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	150.4013111
4-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde|C04796	212.0553372	-1	[M+H-H2O]+	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	146.8852648
4-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde|C04796	252.0479372	-1	[M+Na]+	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	154.6052218
4-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde|C04796	247.0925372	-1	[M+NH4]+	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	153.6659909
5-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde|C04797	230.0659372	-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	150.3532789
5-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde|C04797	212.0553372	-1	[M+H-H2O]+	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	146.8067256
5-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde|C04797	252.0479372	-1	[M+Na]+	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	154.5944803
5-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde|C04797	247.0925372	-1	[M+NH4]+	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	153.646838
5-Amino-4-chloro-2-(2,3-dihydroxyphenyl)-3(2H)-pyridazinone|C04798	254.0327189	-1	[M+H]+	FEJSPYHSYAVCGK-UHFFFAOYSA-N	C10H8ClN3O3	C1=CC(=O)C(=O)C(=C1)N2C(=C(C(=CN2)N)Cl)O	NA	155.3674188
5-Amino-4-chloro-2-(2,3-dihydroxyphenyl)-3(2H)-pyridazinone|C04798	236.0221189	-1	[M+H-H2O]+	FEJSPYHSYAVCGK-UHFFFAOYSA-N	C10H8ClN3O3	C1=CC(=O)C(=O)C(=C1)N2C(=C(C(=CN2)N)Cl)O	NA	151.5902885
5-Amino-4-chloro-2-(2,3-dihydroxyphenyl)-3(2H)-pyridazinone|C04798	276.0147189	-1	[M+Na]+	FEJSPYHSYAVCGK-UHFFFAOYSA-N	C10H8ClN3O3	C1=CC(=O)C(=O)C(=C1)N2C(=C(C(=CN2)N)Cl)O	NA	159.8855029
5-Amino-4-chloro-2-(2,3-dihydroxyphenyl)-3(2H)-pyridazinone|C04798	271.0593189	-1	[M+NH4]+	FEJSPYHSYAVCGK-UHFFFAOYSA-N	C10H8ClN3O3	C1=CC(=O)C(=O)C(=C1)N2C(=C(C(=CN2)N)Cl)O	NA	158.8758813
UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanine|C04804	1123.311612	-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	295.9007093
UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanine|C04804	1105.301012	-1	[M+H-H2O]+	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	296.9019328
UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanine|C04804	1145.293612	-1	[M+Na]+	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	294.6398118
UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanine|C04804	1140.338212	-1	[M+NH4]+	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	294.9277361
5(S)-HETE|C04805	321.2424451	-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	186.9699851
5(S)-HETE|C04805	303.2318451	-1	[M+H-H2O]+	KGIJOOYOSFUGPC-JGKLHWIESA-N	C20H32O3	CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](CCCC(=O)O)O	Hydroxyeicosatetraenoic acids	184.0763205
5(S)-HETE|C04805	343.2244451	-1	[M+Na]+	KGIJOOYOSFUGPC-JGKLHWIESA-N	C20H32O3	CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](CCCC(=O)O)O	Hydroxyeicosatetraenoic acids	190.4175429
5(S)-HETE|C04805	338.2690451	-1	[M+NH4]+	KGIJOOYOSFUGPC-JGKLHWIESA-N	C20H32O3	CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](CCCC(=O)O)O	Hydroxyeicosatetraenoic acids	189.6484831
17alpha-(N-Acetyl-D-glucosaminyl)-estradiol 3-D-glucuronoside|C04806	652.2963909	-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	242.817326
17alpha-(N-Acetyl-D-glucosaminyl)-estradiol 3-D-glucuronoside|C04806	634.2857909	-1	[M+H-H2O]+	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	242.2897158
17alpha-(N-Acetyl-D-glucosaminyl)-estradiol 3-D-glucuronoside|C04806	674.2783909	-1	[M+Na]+	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	243.3838081
17alpha-(N-Acetyl-D-glucosaminyl)-estradiol 3-D-glucuronoside|C04806	669.3229909	-1	[M+NH4]+	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	243.2635202
6-Hydroxymethyl-7,8-dihydropterin diphosphate|C04807	356.0155857	-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	172.1316043
6-Hydroxymethyl-7,8-dihydropterin diphosphate|C04807	338.0049857	-1	[M+H-H2O]+	FCQGJGLSOWZZON-UHFFFAOYSA-N	C7H11N5O8P2	C1C(=NC2=C(N1)NC(=NC2=O)N)COP(=O)(O)OP(=O)(O)O	Pterins and derivatives	169.2571261
6-Hydroxymethyl-7,8-dihydropterin diphosphate|C04807	377.9975857	-1	[M+Na]+	FCQGJGLSOWZZON-UHFFFAOYSA-N	C7H11N5O8P2	C1C(=NC2=C(N1)NC(=NC2=O)N)COP(=O)(O)OP(=O)(O)O	Pterins and derivatives	175.5456464
6-Hydroxymethyl-7,8-dihydropterin diphosphate|C04807	373.0421857	-1	[M+NH4]+	FCQGJGLSOWZZON-UHFFFAOYSA-N	C7H11N5O8P2	C1C(=NC2=C(N1)NC(=NC2=O)N)COP(=O)(O)OP(=O)(O)O	Pterins and derivatives	174.785109
1-(5-Phosphoribosyl)-4-(N-succinocarboxamide)-5-aminoimidazole|C04811	410.107164	-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	186.1329623
1-(5-Phosphoribosyl)-4-(N-succinocarboxamide)-5-aminoimidazole|C04811	392.096564	-1	[M+H-H2O]+	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	183.8495469
1-(5-Phosphoribosyl)-4-(N-succinocarboxamide)-5-aminoimidazole|C04811	432.089164	-1	[M+Na]+	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	188.8267445
1-(5-Phosphoribosyl)-4-(N-succinocarboxamide)-5-aminoimidazole|C04811	427.133764	-1	[M+NH4]+	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	188.2284506
1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol 4-phosphate|C04812	301.0907857	-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	165.3670414
1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol 4-phosphate|C04812	283.0801857	-1	[M+H-H2O]+	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	162.2681748
1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol 4-phosphate|C04812	323.0727857	-1	[M+Na]+	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	169.0566585
1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol 4-phosphate|C04812	318.1173857	-1	[M+NH4]+	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	168.2338429
4beta-Hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol|C04814	431.3883812	-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	210.7256579
4beta-Hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol|C04814	413.3777812	-1	[M+H-H2O]+	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	208.8743105
4beta-Hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol|C04814	453.3703812	-1	[M+Na]+	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	212.9105588
4beta-Hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol|C04814	448.4149812	-1	[M+NH4]+	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	212.425201
5-D-(5/6)-5-C-(Hydroxymethyl)-2,6-dihydroxycyclohex-2-en-1-one|C04815	159.0652089	-1	[M+H]+	JJEJEUFVVGEVHG-INEUFUBQSA-N	C7H10O4	C1C=C(C(=O)[C@@H]([C@H]1CO)O)O	Cyclohexenones	134.7457887
5-D-(5/6)-5-C-(Hydroxymethyl)-2,6-dihydroxycyclohex-2-en-1-one|C04815	141.0546089	-1	[M+H-H2O]+	JJEJEUFVVGEVHG-INEUFUBQSA-N	C7H10O4	C1C=C(C(=O)[C@@H]([C@H]1CO)O)O	Cyclohexenones	130.3427461
5-D-(5/6)-5-C-(Hydroxymethyl)-2,6-dihydroxycyclohex-2-en-1-one|C04815	181.0472089	-1	[M+Na]+	JJEJEUFVVGEVHG-INEUFUBQSA-N	C7H10O4	C1C=C(C(=O)[C@@H]([C@H]1CO)O)O	Cyclohexenones	140.033578
5-D-(5/6)-5-C-(Hydroxymethyl)-2,6-dihydroxycyclohex-2-en-1-one|C04815	176.0918089	-1	[M+NH4]+	JJEJEUFVVGEVHG-INEUFUBQSA-N	C7H10O4	C1C=C(C(=O)[C@@H]([C@H]1CO)O)O	Cyclohexenones	138.849907
beta-D-Galactosyl-beta-1,4-N-acetyl-D-glucosaminylglycopeptide|C04819	1043.499067	-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	299.4682275
beta-D-Galactosyl-beta-1,4-N-acetyl-D-glucosaminylglycopeptide|C04819	1025.488467	-1	[M+H-H2O]+	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	300.1879033
beta-D-Galactosyl-beta-1,4-N-acetyl-D-glucosaminylglycopeptide|C04819	1065.481067	-1	[M+Na]+	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	298.5516463
beta-D-Galactosyl-beta-1,4-N-acetyl-D-glucosaminylglycopeptide|C04819	1060.525667	-1	[M+NH4]+	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	298.7618952
8(R)-HPETE|C04822	337.2373598	-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	190.5711412
8(R)-HPETE|C04822	319.2267598	-1	[M+H-H2O]+	QQUFCXFFOZDXLA-GTYUHVKWSA-N	C20H32O4	CCCCC/C=C\C/C=C\C=C\[C@@H](C/C=C\CCCC(=O)O)OO	Hydroperoxyeicosatetraenoic acids	187.758575
8(R)-HPETE|C04822	359.2193598	-1	[M+Na]+	QQUFCXFFOZDXLA-GTYUHVKWSA-N	C20H32O4	CCCCC/C=C\C/C=C\C=C\[C@@H](C/C=C\CCCC(=O)O)OO	Hydroperoxyeicosatetraenoic acids	193.9192139
8(R)-HPETE|C04822	354.2639598	-1	[M+NH4]+	QQUFCXFFOZDXLA-GTYUHVKWSA-N	C20H32O4	CCCCC/C=C\C/C=C\C=C\[C@@H](C/C=C\CCCC(=O)O)OO	Hydroperoxyeicosatetraenoic acids	193.1726267
1-(5'-Phosphoribosyl)-5-amino-4-(N-succinocarboxamide)-imidazole|C04823	455.0810088	-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	192.697746
1-(5'-Phosphoribosyl)-5-amino-4-(N-succinocarboxamide)-imidazole|C04823	437.0704088	-1	[M+H-H2O]+	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	190.7002197
1-(5'-Phosphoribosyl)-5-amino-4-(N-succinocarboxamide)-imidazole|C04823	477.0630088	-1	[M+Na]+	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	195.043005
1-(5'-Phosphoribosyl)-5-amino-4-(N-succinocarboxamide)-imidazole|C04823	472.1076088	-1	[M+NH4]+	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	194.523231
Lipid X|C04824	712.4395637	-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	272.3818483
Lipid X|C04824	694.4289637	-1	[M+H-H2O]+	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	272.2654672
Lipid X|C04824	734.4215637	-1	[M+Na]+	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	272.4621196
Lipid X|C04824	729.4661637	-1	[M+NH4]+	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	272.4499258
DIMBOA-glucoside|C04831	374.108196	-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	185.359122
DIMBOA-glucoside|C04831	356.097596	-1	[M+H-H2O]+	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	182.539307
DIMBOA-glucoside|C04831	396.090196	-1	[M+Na]+	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	188.7060571
DIMBOA-glucoside|C04831	391.134796	-1	[M+NH4]+	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	187.9606823
Coenzyme M 7-mercaptoheptanoylthreonine-phosphate heterodisulfide|C04832	484.0529459	-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	200.3730223
Coenzyme M 7-mercaptoheptanoylthreonine-phosphate heterodisulfide|C04832	466.0423459	-1	[M+H-H2O]+	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	198.8517947
Coenzyme M 7-mercaptoheptanoylthreonine-phosphate heterodisulfide|C04832	506.0349459	-1	[M+Na]+	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	202.1426563
Coenzyme M 7-mercaptoheptanoylthreonine-phosphate heterodisulfide|C04832	501.0795459	-1	[M+NH4]+	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	201.7520876
Juvenile hormone II acid|C04834	267.1954949	-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	170.2088264
Juvenile hormone II acid|C04834	249.1848949	-1	[M+H-H2O]+	CZRJNVJQSPMQTQ-XKLQKUTNSA-N	C16H26O3	CC[C@]1([C@H](O1)CC/C(=C/CC/C(=C/C(=O)O)/C)/C)C	Monocyclic monoterpenoids	166.9012978
Juvenile hormone II acid|C04834	289.1774949	-1	[M+Na]+	CZRJNVJQSPMQTQ-XKLQKUTNSA-N	C16H26O3	CC[C@]1([C@H](O1)CC/C(=C/CC/C(=C/C(=O)O)/C)/C)C	Monocyclic monoterpenoids	174.1591336
Juvenile hormone II acid|C04834	284.2220949	-1	[M+NH4]+	CZRJNVJQSPMQTQ-XKLQKUTNSA-N	C16H26O3	CC[C@]1([C@H](O1)CC/C(=C/CC/C(=C/C(=O)O)/C)/C)C	Monocyclic monoterpenoids	173.2769787
(5Z,13E)-6,9alpha-Epoxy-11alpha-hydroxy-15-oxoprosta-5,13-dienoate|C04835	351.2166243	-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	191.6896826
(5Z,13E)-6,9alpha-Epoxy-11alpha-hydroxy-15-oxoprosta-5,13-dienoate|C04835	333.2060243	-1	[M+H-H2O]+	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	188.9529806
(5Z,13E)-6,9alpha-Epoxy-11alpha-hydroxy-15-oxoprosta-5,13-dienoate|C04835	373.1986243	-1	[M+Na]+	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	194.9407877
(5Z,13E)-6,9alpha-Epoxy-11alpha-hydroxy-15-oxoprosta-5,13-dienoate|C04835	368.2432243	-1	[M+NH4]+	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	194.2164772
3-O-(3,6-Anhydro-alpha-D-galactopyranosyl)-D-galactose 4-O-sulfate|C04839	405.0697619	-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	187.6276996
3-O-(3,6-Anhydro-alpha-D-galactopyranosyl)-D-galactose 4-O-sulfate|C04839	387.0591619	-1	[M+H-H2O]+	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	185.0688604
3-O-(3,6-Anhydro-alpha-D-galactopyranosyl)-D-galactose 4-O-sulfate|C04839	427.0517619	-1	[M+Na]+	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	190.6558678
3-O-(3,6-Anhydro-alpha-D-galactopyranosyl)-D-galactose 4-O-sulfate|C04839	422.0963619	-1	[M+NH4]+	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	189.9823688
3beta-Hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate|C04840	445.3676458	-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	212.696719
3beta-Hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate|C04840	427.3570458	-1	[M+H-H2O]+	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	210.8920804
3beta-Hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate|C04840	467.3496458	-1	[M+Na]+	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	214.8233628
3beta-Hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate|C04840	462.3942458	-1	[M+NH4]+	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	214.3512559
(5Z,9E,14Z)-(8xi,11xi,12S)-8,11,12-Trihydroxyicosa-5,9,14-trienoate|C04843	355.2479245	-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	196.0578785
(5Z,9E,14Z)-(8xi,11xi,12S)-8,11,12-Trihydroxyicosa-5,9,14-trienoate|C04843	337.2373245	-1	[M+H-H2O]+	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	193.4307386
(5Z,9E,14Z)-(8xi,11xi,12S)-8,11,12-Trihydroxyicosa-5,9,14-trienoate|C04843	377.2299245	-1	[M+Na]+	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	199.1793929
(5Z,9E,14Z)-(8xi,11xi,12S)-8,11,12-Trihydroxyicosa-5,9,14-trienoate|C04843	372.2745245	-1	[M+NH4]+	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	198.4838974
3-Hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate|C04844	349.1645887	-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	184.1114023
3-Hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate|C04844	331.1539887	-1	[M+H-H2O]+	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	181.3277529
3-Hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate|C04844	371.1465887	-1	[M+Na]+	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	187.4184112
3-Hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate|C04844	366.1911887	-1	[M+NH4]+	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	186.6816332
alpha-D-Galactosyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D-glucosamine|C04847	546.2028843	-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	218.9870872
alpha-D-Galactosyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D-glucosamine|C04847	528.1922843	-1	[M+H-H2O]+	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	217.6263391
alpha-D-Galactosyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D-glucosamine|C04847	568.1848843	-1	[M+Na]+	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	220.558871
alpha-D-Galactosyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D-glucosamine|C04847	563.2294843	-1	[M+NH4]+	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	220.2130867
(5Z,9E,14Z)-(8xi,11R,12S)-11,12-Epoxy-8-hydroxyicosa-5,9,14-trienoic acid|C04849	337.2373598	-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	192.0052393
(5Z,9E,14Z)-(8xi,11R,12S)-11,12-Epoxy-8-hydroxyicosa-5,9,14-trienoic acid|C04849	319.2267598	-1	[M+H-H2O]+	SGTUOBURCVMACZ-NSIHWEAISA-N	C20H32O4	CCCCC/C=C\CC1[C@@H](O1)/C=C/C(C/C=C\CCCC(=O)O)O	Hepoxilins	189.2307638
(5Z,9E,14Z)-(8xi,11R,12S)-11,12-Epoxy-8-hydroxyicosa-5,9,14-trienoic acid|C04849	359.2193598	-1	[M+Na]+	SGTUOBURCVMACZ-NSIHWEAISA-N	C20H32O4	CCCCC/C=C\CC1[C@@H](O1)/C=C/C(C/C=C\CCCC(=O)O)O	Hepoxilins	195.305518
(5Z,9E,14Z)-(8xi,11R,12S)-11,12-Epoxy-8-hydroxyicosa-5,9,14-trienoic acid|C04849	354.2639598	-1	[M+NH4]+	SGTUOBURCVMACZ-NSIHWEAISA-N	C20H32O4	CCCCC/C=C\CC1[C@@H](O1)/C=C/C(C/C=C\CCCC(=O)O)O	Hepoxilins	194.5698293
20-OH-Leukotriene B4|C04853	353.2322744	-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	190.806869
20-OH-Leukotriene B4|C04853	335.2216744	-1	[M+H-H2O]+	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	188.1381706
20-OH-Leukotriene B4|C04853	375.2142744	-1	[M+Na]+	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	193.9793411
20-OH-Leukotriene B4|C04853	370.2588744	-1	[M+NH4]+	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	193.2723368
(6S)-6beta-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide|C04856	684.1426368	-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	233.7807442
(6S)-6beta-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide|C04856	666.1320368	-1	[M+H-H2O]+	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	233.2308576
(6S)-6beta-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide|C04856	706.1246368	-1	[M+Na]+	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	234.3692728
(6S)-6beta-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide|C04856	701.1692368	-1	[M+NH4]+	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	234.244506
Apigenin 7-O-[beta-D-apiosyl-(1->2)-beta-D-glucoside]|C04858	565.1552058	-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	224.2157949
Apigenin 7-O-[beta-D-apiosyl-(1->2)-beta-D-glucoside]|C04858	547.1446058	-1	[M+H-H2O]+	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	222.7092
Apigenin 7-O-[beta-D-apiosyl-(1->2)-beta-D-glucoside]|C04858	587.1372058	-1	[M+Na]+	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	225.9652024
Apigenin 7-O-[beta-D-apiosyl-(1->2)-beta-D-glucoside]|C04858	582.1818058	-1	[M+NH4]+	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	225.5794147
(20S,22S,25S)-22,25-Epoxyfurost-5-ene-3beta,26-diol 3-O-beta-D-glucoside|C04859	593.3684337	-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	239.5365522
(20S,22S,25S)-22,25-Epoxyfurost-5-ene-3beta,26-diol 3-O-beta-D-glucoside|C04859	575.3578337	-1	[M+H-H2O]+	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	238.6189238
(20S,22S,25S)-22,25-Epoxyfurost-5-ene-3beta,26-diol 3-O-beta-D-glucoside|C04859	615.3504337	-1	[M+Na]+	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	240.5834282
(20S,22S,25S)-22,25-Epoxyfurost-5-ene-3beta,26-diol 3-O-beta-D-glucoside|C04859	610.3950337	-1	[M+NH4]+	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	240.3544367
1,3-alpha-D-Mannosyl-1,2-alpha-D-mannosyl-1,2-alpha-D-mannosyl-D-mannose|C04861	667.2291587	-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	238.1936977
1,3-alpha-D-Mannosyl-1,2-alpha-D-mannosyl-1,2-alpha-D-mannosyl-D-mannose|C04861	649.2185587	-1	[M+H-H2O]+	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	237.6212703
1,3-alpha-D-Mannosyl-1,2-alpha-D-mannosyl-1,2-alpha-D-mannosyl-D-mannose|C04861	689.2111587	-1	[M+Na]+	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	238.8118446
1,3-alpha-D-Mannosyl-1,2-alpha-D-mannosyl-1,2-alpha-D-mannosyl-D-mannose|C04861	684.2557587	-1	[M+NH4]+	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	238.680201
1-Hexadecylthio-1-deoxy-2-hexadecylphosphono-sn-glycero-3-phosphocholine|C04862	787.567324	-1	[M+H]+	QPCQVOLQSLKQHW-FAIXQHPJSA-O	C40H86NO7P2S	CCCCCCCCCCCCCCCCP(=O)(O)O[C@@H](COP(=O)(O)OCC[N+](C)(C)C)CSCCCCCCCCCCCCCCCC	Phosphocholines	301.2940485
1-Hexadecylthio-1-deoxy-2-hexadecylphosphono-sn-glycero-3-phosphocholine|C04862	769.556724	-1	[M+H-H2O]+	QPCQVOLQSLKQHW-FAIXQHPJSA-O	C40H86NO7P2S	CCCCCCCCCCCCCCCCP(=O)(O)O[C@@H](COP(=O)(O)OCC[N+](C)(C)C)CSCCCCCCCCCCCCCCCC	Phosphocholines	301.3045294
1-Hexadecylthio-1-deoxy-2-hexadecylphosphono-sn-glycero-3-phosphocholine|C04862	809.549324	-1	[M+Na]+	QPCQVOLQSLKQHW-FAIXQHPJSA-O	C40H86NO7P2S	CCCCCCCCCCCCCCCCP(=O)(O)O[C@@H](COP(=O)(O)OCC[N+](C)(C)C)CSCCCCCCCCCCCCCCCC	Phosphocholines	301.2398639
1-Hexadecylthio-1-deoxy-2-hexadecylphosphono-sn-glycero-3-phosphocholine|C04862	804.593924	-1	[M+NH4]+	QPCQVOLQSLKQHW-FAIXQHPJSA-O	C40H86NO7P2S	CCCCCCCCCCCCCCCCP(=O)(O)O[C@@H](COP(=O)(O)OCC[N+](C)(C)C)CSCCCCCCCCCCCCCCCC	Phosphocholines	301.2560272
4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine 4-sulfate|C04864	460.0755755	-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	197.0893462
4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine 4-sulfate|C04864	442.0649755	-1	[M+H-H2O]+	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	194.9072321
4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine 4-sulfate|C04864	482.0575755	-1	[M+Na]+	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	199.6583744
4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine 4-sulfate|C04864	477.1021755	-1	[M+NH4]+	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	199.088305
4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine 6-sulfate|C04865	460.0755755	-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	197.0568515
4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine 6-sulfate|C04865	442.0649755	-1	[M+H-H2O]+	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	194.9141678
4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine 6-sulfate|C04865	482.0575755	-1	[M+Na]+	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	199.5779522
4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine 6-sulfate|C04865	477.1021755	-1	[M+NH4]+	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	199.0186675
Juvenile hormone II|C04867	281.211145	-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	174.684725
Juvenile hormone II|C04867	263.200545	-1	[M+H-H2O]+	CPVQJXZBSGXTGJ-TZDLBHCHSA-N	C17H28O3	CC[C@]1([C@H](O1)CC/C(=C/CC/C(=C/C(=O)OC)/C)/C)C	Monocyclic monoterpenoids	171.5075068
Juvenile hormone II|C04867	303.193145	-1	[M+Na]+	CPVQJXZBSGXTGJ-TZDLBHCHSA-N	C17H28O3	CC[C@]1([C@H](O1)CC/C(=C/CC/C(=C/C(=O)OC)/C)/C)C	Monocyclic monoterpenoids	178.4764862
Juvenile hormone II|C04867	298.237745	-1	[M+NH4]+	CPVQJXZBSGXTGJ-TZDLBHCHSA-N	C17H28O3	CC[C@]1([C@H](O1)CC/C(=C/CC/C(=C/C(=O)OC)/C)/C)C	Monocyclic monoterpenoids	177.6300208
Haloxyfop|C04871	362.0401703	-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	176.4366166
Haloxyfop|C04871	344.0295703	-1	[M+H-H2O]+	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	173.5249799
Haloxyfop|C04871	384.0221703	-1	[M+Na]+	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	179.8958089
Haloxyfop|C04871	379.0667703	-1	[M+NH4]+	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	179.1251127
1-Hexadecylthio-2-hexadecanoylamino-1,2-dideoxy-sn-glycero-3-phosphocholine|C04873	736.5911571	-1	[M+H]+	WLWWVTPUDQTUJU-KDXMTYKHSA-O	C40H84N2O5PS	CCCCCCCCCCCCCCCCSC[C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC	Phosphocholines	296.0324487
1-Hexadecylthio-2-hexadecanoylamino-1,2-dideoxy-sn-glycero-3-phosphocholine|C04873	718.5805571	-1	[M+H-H2O]+	WLWWVTPUDQTUJU-KDXMTYKHSA-O	C40H84N2O5PS	CCCCCCCCCCCCCCCCSC[C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC	Phosphocholines	295.9558197
1-Hexadecylthio-2-hexadecanoylamino-1,2-dideoxy-sn-glycero-3-phosphocholine|C04873	758.5731571	-1	[M+Na]+	WLWWVTPUDQTUJU-KDXMTYKHSA-O	C40H84N2O5PS	CCCCCCCCCCCCCCCCSC[C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC	Phosphocholines	296.0808725
1-Hexadecylthio-2-hexadecanoylamino-1,2-dideoxy-sn-glycero-3-phosphocholine|C04873	753.6177571	-1	[M+NH4]+	WLWWVTPUDQTUJU-KDXMTYKHSA-O	C40H84N2O5PS	CCCCCCCCCCCCCCCCSC[C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC	Phosphocholines	296.0742623
7,8-Dihydroneopterin|C04874	256.104054	-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	156.3961838
7,8-Dihydroneopterin|C04874	238.093454	-1	[M+H-H2O]+	YQIFAMYNGGOTFB-XINAWCOVSA-N	C9H13N5O4	C1C(=NC2=C(N1)NC(=NC2=O)N)[C@@H]([C@@H](CO)O)O	Biopterins and derivatives	152.7728839
7,8-Dihydroneopterin|C04874	278.086054	-1	[M+Na]+	YQIFAMYNGGOTFB-XINAWCOVSA-N	C9H13N5O4	C1C(=NC2=C(N1)NC(=NC2=O)N)[C@@H]([C@@H](CO)O)O	Biopterins and derivatives	160.7267557
7,8-Dihydroneopterin|C04874	273.130654	-1	[M+NH4]+	YQIFAMYNGGOTFB-XINAWCOVSA-N	C9H13N5O4	C1C(=NC2=C(N1)NC(=NC2=O)N)[C@@H]([C@@H](CO)O)O	Biopterins and derivatives	159.7593787
(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol|C04875	294.2063939	-1	[M+H]+	LGXDICLRWHYEIS-UHFFFAOYSA-N	C17H27NO3	CC(C)(C)NCC(COC1=CC=CC2=C1CCCC2O)O	Tetralins	172.0347856
(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol|C04875	276.1957939	-1	[M+H-H2O]+	LGXDICLRWHYEIS-UHFFFAOYSA-N	C17H27NO3	CC(C)(C)NCC(COC1=CC=CC2=C1CCCC2O)O	Tetralins	169.0154833
(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol|C04875	316.1883939	-1	[M+Na]+	LGXDICLRWHYEIS-UHFFFAOYSA-N	C17H27NO3	CC(C)(C)NCC(COC1=CC=CC2=C1CCCC2O)O	Tetralins	175.6292086
(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol|C04875	311.2329939	-1	[M+NH4]+	LGXDICLRWHYEIS-UHFFFAOYSA-N	C17H27NO3	CC(C)(C)NCC(COC1=CC=CC2=C1CCCC2O)O	Tetralins	174.8276671
N-Acetyl-D-glucosaminyl-N-acetylmuramoyl-L-Ala-D-glutamyl-6-carboxy-L-lysine|C04876	855.3465886	-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	270.9328108
N-Acetyl-D-glucosaminyl-N-acetylmuramoyl-L-Ala-D-glutamyl-6-carboxy-L-lysine|C04876	837.3359886	-1	[M+H-H2O]+	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	271.2898925
N-Acetyl-D-glucosaminyl-N-acetylmuramoyl-L-Ala-D-glutamyl-6-carboxy-L-lysine|C04876	877.3285886	-1	[M+Na]+	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	270.4374035
N-Acetyl-D-glucosaminyl-N-acetylmuramoyl-L-Ala-D-glutamyl-6-carboxy-L-lysine|C04876	872.3731886	-1	[M+NH4]+	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	270.5547604
UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimelate|C04877	1052.274499	-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	284.2622673
UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimelate|C04877	1034.263899	-1	[M+H-H2O]+	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	285.1876896
UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimelate|C04877	1074.256499	-1	[M+Na]+	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	283.087211
UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimelate|C04877	1069.301099	-1	[M+NH4]+	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	283.3564239
UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanyl-D-alanine|C04882	1194.348726	-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	306.1665468
UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanyl-D-alanine|C04882	1176.338126	-1	[M+H-H2O]+	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	307.2040415
UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanyl-D-alanine|C04882	1216.330726	-1	[M+Na]+	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	304.8679893
UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanyl-D-alanine|C04882	1211.375326	-1	[M+NH4]+	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	305.1637713
(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-3,4-dihydro-1(2H)-naphthalenone|C04883	292.1907439	-1	[M+H]+	IXHBTMCLRNMKHZ-UHFFFAOYSA-N	C17H25NO3	CC(C)(C)NCC(COC1=CC=CC2=C1CCCC2=O)O	Tetralins	170.2880198
(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-3,4-dihydro-1(2H)-naphthalenone|C04883	274.1801439	-1	[M+H-H2O]+	IXHBTMCLRNMKHZ-UHFFFAOYSA-N	C17H25NO3	CC(C)(C)NCC(COC1=CC=CC2=C1CCCC2=O)O	Tetralins	167.2218872
(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-3,4-dihydro-1(2H)-naphthalenone|C04883	314.1727439	-1	[M+Na]+	IXHBTMCLRNMKHZ-UHFFFAOYSA-N	C17H25NO3	CC(C)(C)NCC(COC1=CC=CC2=C1CCCC2=O)O	Tetralins	173.9395928
(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-3,4-dihydro-1(2H)-naphthalenone|C04883	309.2173439	-1	[M+NH4]+	IXHBTMCLRNMKHZ-UHFFFAOYSA-N	C17H25NO3	CC(C)(C)NCC(COC1=CC=CC2=C1CCCC2=O)O	Tetralins	173.1251698
alpha-N-Acetylneuraminyl-2,6-beta-D-galactosyl-1,4-N-acetyl-beta-D-glucosamine|C04886	675.2454775	-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	241.8708187
alpha-N-Acetylneuraminyl-2,6-beta-D-galactosyl-1,4-N-acetyl-beta-D-glucosamine|C04886	657.2348775	-1	[M+H-H2O]+	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	241.2585276
alpha-N-Acetylneuraminyl-2,6-beta-D-galactosyl-1,4-N-acetyl-beta-D-glucosamine|C04886	697.2274775	-1	[M+Na]+	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	242.538144
alpha-N-Acetylneuraminyl-2,6-beta-D-galactosyl-1,4-N-acetyl-beta-D-glucosamine|C04886	692.2720775	-1	[M+NH4]+	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	242.3953639
7,8-Dihydroneopterin 3'-triphosphate|C04895	496.0030456	-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	195.6956233
7,8-Dihydroneopterin 3'-triphosphate|C04895	477.9924456	-1	[M+H-H2O]+	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	193.8138487
7,8-Dihydroneopterin 3'-triphosphate|C04895	517.9850456	-1	[M+Na]+	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	197.899027
7,8-Dihydroneopterin 3'-triphosphate|C04895	513.0296456	-1	[M+NH4]+	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	197.4112818
5-(5-Phospho-D-ribosylaminoformimino)-1-(5-phosphoribosyl)-imidazole-4-carboxamide|C04896	578.0895386	-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	214.8748486
5-(5-Phospho-D-ribosylaminoformimino)-1-(5-phosphoribosyl)-imidazole-4-carboxamide|C04896	560.0789386	-1	[M+H-H2O]+	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	213.6013109
5-(5-Phospho-D-ribosylaminoformimino)-1-(5-phosphoribosyl)-imidazole-4-carboxamide|C04896	600.0715386	-1	[M+Na]+	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	216.3391626
5-(5-Phospho-D-ribosylaminoformimino)-1-(5-phosphoribosyl)-imidazole-4-carboxamide|C04896	595.1161386	-1	[M+NH4]+	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	216.0177
(6S)-6beta-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide phosphate|C04899	764.1089673	-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	240.4603159
(6S)-6beta-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide phosphate|C04899	746.0983673	-1	[M+H-H2O]+	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	240.2963278
(6S)-6beta-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide phosphate|C04899	786.0909673	-1	[M+Na]+	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	240.5827135
(6S)-6beta-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide phosphate|C04899	781.1355673	-1	[M+NH4]+	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	240.5625494
Luteolin 7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide]-4'-O-beta-D-glucuronide|C04900	815.1513022	-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	253.7552564
Luteolin 7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide]-4'-O-beta-D-glucuronide|C04900	797.1407022	-1	[M+H-H2O]+	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	253.7212383
Luteolin 7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide]-4'-O-beta-D-glucuronide|C04900	837.1333022	-1	[M+Na]+	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	253.7239792
Luteolin 7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide]-4'-O-beta-D-glucuronide|C04900	832.1779022	-1	[M+NH4]+	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	253.7379791
N-Acetyl-D-glucosaminyl-N-acetylmuramoyl-L-Ala-D-glutamyl-6-carboxy-L-lysyl-D-alanine|C04904	940.3993525	-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	285.3515518
N-Acetyl-D-glucosaminyl-N-acetylmuramoyl-L-Ala-D-glutamyl-6-carboxy-L-lysyl-D-alanine|C04904	922.3887525	-1	[M+H-H2O]+	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	285.8991264
N-Acetyl-D-glucosaminyl-N-acetylmuramoyl-L-Ala-D-glutamyl-6-carboxy-L-lysyl-D-alanine|C04904	962.3813525	-1	[M+Na]+	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	284.6327816
N-Acetyl-D-glucosaminyl-N-acetylmuramoyl-L-Ala-D-glutamyl-6-carboxy-L-lysyl-D-alanine|C04904	957.4259525	-1	[M+NH4]+	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	284.7996121
1-(4-Amino-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2-methylpyridinium bromide|C04905	339.0815235	-1	[M+H]+	GUWSQVZFXHIGLN-UHFFFAOYSA-M	C14H19BrN4O	CC1=C(C=CC=[N+]1CC2=CN=C(N=C2N)C)CCO.[Br-]	Aminopyrimidines and derivatives	183.9290287
1-(4-Amino-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2-methylpyridinium bromide|C04905	321.0709235	-1	[M+H-H2O]+	GUWSQVZFXHIGLN-UHFFFAOYSA-M	C14H19BrN4O	CC1=C(C=CC=[N+]1CC2=CN=C(N=C2N)C)CCO.[Br-]	Aminopyrimidines and derivatives	180.9815854
1-(4-Amino-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2-methylpyridinium bromide|C04905	361.0635235	-1	[M+Na]+	GUWSQVZFXHIGLN-UHFFFAOYSA-M	C14H19BrN4O	CC1=C(C=CC=[N+]1CC2=CN=C(N=C2N)C)CCO.[Br-]	Aminopyrimidines and derivatives	187.434796
1-(4-Amino-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2-methylpyridinium bromide|C04905	356.1081235	-1	[M+NH4]+	GUWSQVZFXHIGLN-UHFFFAOYSA-M	C14H19BrN4O	CC1=C(C=CC=[N+]1CC2=CN=C(N=C2N)C)CCO.[Br-]	Aminopyrimidines and derivatives	186.6533273
1-(4-Hydroxy-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2-methylpyridinium bromide|C04908	340.0655391	-1	[M+H]+	BLLOMHPIZIGHBI-UHFFFAOYSA-N	C14H18BrN3O2	CC1=C(C=CC=[N+]1CC2=CN=C(NC2=O)C)CCO.[Br-]	Pyrimidones	183.7557224
1-(4-Hydroxy-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2-methylpyridinium bromide|C04908	322.0549391	-1	[M+H-H2O]+	BLLOMHPIZIGHBI-UHFFFAOYSA-N	C14H18BrN3O2	CC1=C(C=CC=[N+]1CC2=CN=C(NC2=O)C)CCO.[Br-]	Pyrimidones	180.8089009
1-(4-Hydroxy-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2-methylpyridinium bromide|C04908	362.0475391	-1	[M+Na]+	BLLOMHPIZIGHBI-UHFFFAOYSA-N	C14H18BrN3O2	CC1=C(C=CC=[N+]1CC2=CN=C(NC2=O)C)CCO.[Br-]	Pyrimidones	187.2606672
1-(4-Hydroxy-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2-methylpyridinium bromide|C04908	357.0921391	-1	[M+NH4]+	BLLOMHPIZIGHBI-UHFFFAOYSA-N	C14H18BrN3O2	CC1=C(C=CC=[N+]1CC2=CN=C(NC2=O)C)CCO.[Br-]	Pyrimidones	186.4793899
N-(5'-Phospho-D-1'-ribulosylformimino)-5-amino-1-(5''-phospho-D-ribosyl)-4-imidazolecarboxamide|C04916	578.0895386	-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	212.2320859
N-(5'-Phospho-D-1'-ribulosylformimino)-5-amino-1-(5''-phospho-D-ribosyl)-4-imidazolecarboxamide|C04916	560.0789386	-1	[M+H-H2O]+	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	211.0614179
N-(5'-Phospho-D-1'-ribulosylformimino)-5-amino-1-(5''-phospho-D-ribosyl)-4-imidazolecarboxamide|C04916	600.0715386	-1	[M+Na]+	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	213.5725643
N-(5'-Phospho-D-1'-ribulosylformimino)-5-amino-1-(5''-phospho-D-ribosyl)-4-imidazolecarboxamide|C04916	595.1161386	-1	[M+NH4]+	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	213.2788514
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	870.3085313	-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	264.2919081
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	852.2979313	-1	[M+H-H2O]+	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	264.6399191
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	892.2905313	-1	[M+Na]+	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	263.8062846
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	887.3351313	-1	[M+NH4]+	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	263.9215587
Argatroban|C04931	509.2540895	-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	216.1408855
Argatroban|C04931	491.2434895	-1	[M+H-H2O]+	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	214.5456943
Argatroban|C04931	531.2360895	-1	[M+Na]+	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	217.9995272
Argatroban|C04931	526.2806895	-1	[M+NH4]+	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	217.5890142
Fructose 1-phosphate(pyranose)|C05001	261.0370187	-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	156.1493797
Fructose 1-phosphate(pyranose)|C05001	243.0264187	-1	[M+H-H2O]+	HXRNACQBNUPKDX-VRPWFDPXSA-N	C6H13O9P	C1[C@H]([C@H]([C@@H](C(O1)(COP(=O)(O)O)O)O)O)O	Monoalkyl phosphates	152.5401134
Fructose 1-phosphate(pyranose)|C05001	283.0190187	-1	[M+Na]+	HXRNACQBNUPKDX-VRPWFDPXSA-N	C6H13O9P	C1[C@H]([C@H]([C@@H](C(O1)(COP(=O)(O)O)O)O)O)O	Monoalkyl phosphates	160.4627186
Fructose 1-phosphate(pyranose)|C05001	278.0636187	-1	[M+NH4]+	HXRNACQBNUPKDX-VRPWFDPXSA-N	C6H13O9P	C1[C@H]([C@H]([C@@H](C(O1)(COP(=O)(O)O)O)O)O)O	Monoalkyl phosphates	159.4992359
Histidylleucine|C05010	269.1608407	-1	[M+H]+	MMFKFJORZBJVNF-UWVGGRQHSA-N	C12H20N4O3	CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CN=CN1)N	Dipeptides	162.7872392
Histidylleucine|C05010	251.1502407	-1	[M+H-H2O]+	MMFKFJORZBJVNF-UWVGGRQHSA-N	C12H20N4O3	CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CN=CN1)N	Dipeptides	159.6142123
Histidylleucine|C05010	291.1428407	-1	[M+Na]+	MMFKFJORZBJVNF-UWVGGRQHSA-N	C12H20N4O3	CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CN=CN1)N	Dipeptides	166.5695571
Histidylleucine|C05010	286.1874407	-1	[M+NH4]+	MMFKFJORZBJVNF-UWVGGRQHSA-N	C12H20N4O3	CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CN=CN1)N	Dipeptides	165.7256376
Hydroxytamoxifen|C05011	388.2271294	-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	198.2550099
Hydroxytamoxifen|C05011	370.2165294	-1	[M+H-H2O]+	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	195.4521379
Hydroxytamoxifen|C05011	410.2091294	-1	[M+Na]+	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	201.5861839
Hydroxytamoxifen|C05011	405.2537294	-1	[M+NH4]+	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	200.8438884
L-Glutamate methylester|C05016	162.0761079	-1	[M+H]+	SEWIYICDCVPBEW-BYPYZUCNSA-N	C6H11NO4	COC(=O)[C@H](CCC(=O)O)N	Glutamic acid and derivatives	137.3558665
L-Glutamate methylester|C05016	144.0655079	-1	[M+H-H2O]+	SEWIYICDCVPBEW-BYPYZUCNSA-N	C6H11NO4	COC(=O)[C@H](CCC(=O)O)N	Glutamic acid and derivatives	133.4548828
L-Glutamate methylester|C05016	184.0581079	-1	[M+Na]+	SEWIYICDCVPBEW-BYPYZUCNSA-N	C6H11NO4	COC(=O)[C@H](CCC(=O)O)N	Glutamic acid and derivatives	142.033333
L-Glutamate methylester|C05016	179.1027079	-1	[M+NH4]+	SEWIYICDCVPBEW-BYPYZUCNSA-N	C6H11NO4	COC(=O)[C@H](CCC(=O)O)N	Glutamic acid and derivatives	140.9870025
N3-Metyladenine|C05026	152.0930954	-1	[M+H]+	ICMSBKUUXMDWAQ-UHFFFAOYSA-N	C6H9N5	CN1C=NC(C2=C1N=CN2)N	Purines and purine derivatives	132.4689935
N3-Metyladenine|C05026	134.0824954	-1	[M+H-H2O]+	ICMSBKUUXMDWAQ-UHFFFAOYSA-N	C6H9N5	CN1C=NC(C2=C1N=CN2)N	Purines and purine derivatives	127.842563
N3-Metyladenine|C05026	174.0750954	-1	[M+Na]+	ICMSBKUUXMDWAQ-UHFFFAOYSA-N	C6H9N5	CN1C=NC(C2=C1N=CN2)N	Purines and purine derivatives	138.0302793
N3-Metyladenine|C05026	169.1196954	-1	[M+NH4]+	ICMSBKUUXMDWAQ-UHFFFAOYSA-N	C6H9N5	CN1C=NC(C2=C1N=CN2)N	Purines and purine derivatives	136.7848772
Norethindrone|C05028	299.2005803	-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	176.2161641
Norethindrone|C05028	281.1899803	-1	[M+H-H2O]+	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	173.0333408
Norethindrone|C05028	321.1825803	-1	[M+Na]+	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	180.0113729
Norethindrone|C05028	316.2271803	-1	[M+NH4]+	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	179.164455
O6-Methyl-2'-deoxyguanosine|C05031	282.1197041	-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	164.7004621
O6-Methyl-2'-deoxyguanosine|C05031	264.1091041	-1	[M+H-H2O]+	BCKDNMPYCIOBTA-RRKCRQDMSA-N	C11H15N5O4	COC1=NC(=NC2=C1N=CN2[C@H]3C[C@@H]([C@H](O3)CO)O)N	Purine 2'-deoxyribonucleosides	161.2370693
O6-Methyl-2'-deoxyguanosine|C05031	304.1017041	-1	[M+Na]+	BCKDNMPYCIOBTA-RRKCRQDMSA-N	C11H15N5O4	COC1=NC(=NC2=C1N=CN2[C@H]3C[C@@H]([C@H](O3)CO)O)N	Purine 2'-deoxyribonucleosides	168.8348642
O6-Methyl-2'-deoxyguanosine|C05031	299.1463041	-1	[M+NH4]+	BCKDNMPYCIOBTA-RRKCRQDMSA-N	C11H15N5O4	COC1=NC(=NC2=C1N=CN2[C@H]3C[C@@H]([C@H](O3)CO)O)N	Purine 2'-deoxyribonucleosides	167.9118007
Ribulose|C05052	151.0601235	-1	[M+H]+	ZAQJHHRNXZUBTE-UHFFFAOYSA-N	C5H10O5	C(C(C(C(=O)CO)O)O)O	Pentoses	133.8836369
Ribulose|C05052	133.0495235	-1	[M+H-H2O]+	ZAQJHHRNXZUBTE-UHFFFAOYSA-N	C5H10O5	C(C(C(C(=O)CO)O)O)O	Pentoses	129.8662259
Ribulose|C05052	173.0421235	-1	[M+Na]+	ZAQJHHRNXZUBTE-UHFFFAOYSA-N	C5H10O5	C(C(C(C(=O)CO)O)O)O	Pentoses	138.7040415
Ribulose|C05052	168.0867235	-1	[M+NH4]+	ZAQJHHRNXZUBTE-UHFFFAOYSA-N	C5H10O5	C(C(C(C(=O)CO)O)O)O	Pentoses	137.6254112
m-Aminophenol|C05058	110.0600639	-1	[M+H]+	CWLKGDAVCFYWJK-UHFFFAOYSA-N	C6H7NO	C1=CC(=CC(=C1)O)N	Aniline and substituted anilines	123.4112557
m-Aminophenol|C05058	92.0494639	-1	[M+H-H2O]+	CWLKGDAVCFYWJK-UHFFFAOYSA-N	C6H7NO	C1=CC(=CC(=C1)O)N	Aniline and substituted anilines	118.4494589
m-Aminophenol|C05058	132.0420639	-1	[M+Na]+	CWLKGDAVCFYWJK-UHFFFAOYSA-N	C6H7NO	C1=CC(=CC(=C1)O)N	Aniline and substituted anilines	129.3856072
m-Aminophenol|C05058	127.0866639	-1	[M+NH4]+	CWLKGDAVCFYWJK-UHFFFAOYSA-N	C6H7NO	C1=CC(=CC(=C1)O)N	Aniline and substituted anilines	128.0467376
o-Benzosemiquinone|C05060	110.0362544	-1	[M+H]+	KQFIBEWFMDGKRQ-UHFFFAOYSA-N	C6H5O2	C1=CC=C(C(=C1)O)[O]	NA	122.2034394
o-Benzosemiquinone|C05060	92.0256544	-1	[M+H-H2O]+	KQFIBEWFMDGKRQ-UHFFFAOYSA-N	C6H5O2	C1=CC=C(C(=C1)O)[O]	NA	117.2191585
o-Benzosemiquinone|C05060	132.0182544	-1	[M+Na]+	KQFIBEWFMDGKRQ-UHFFFAOYSA-N	C6H5O2	C1=CC=C(C(=C1)O)[O]	NA	128.2053784
o-Benzosemiquinone|C05060	127.0628544	-1	[M+NH4]+	KQFIBEWFMDGKRQ-UHFFFAOYSA-N	C6H5O2	C1=CC=C(C(=C1)O)[O]	NA	126.8602763
Chlorsulfuron|C05071	358.0371526	-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	177.09917
Chlorsulfuron|C05071	340.0265526	-1	[M+H-H2O]+	VJYIFXVZLXQVHO-UHFFFAOYSA-N	C12H12ClN5O4S	CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2Cl	S-triazinyl-2-sulfonylureas	174.0693817
Chlorsulfuron|C05071	380.0191526	-1	[M+Na]+	VJYIFXVZLXQVHO-UHFFFAOYSA-N	C12H12ClN5O4S	CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2Cl	S-triazinyl-2-sulfonylureas	180.7020357
Chlorsulfuron|C05071	375.0637526	-1	[M+NH4]+	VJYIFXVZLXQVHO-UHFFFAOYSA-N	C12H12ClN5O4S	CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2Cl	S-triazinyl-2-sulfonylureas	179.8990048
Coumermycin A1|C05073	1110.38264	-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	313.3390322
Coumermycin A1|C05073	1092.37204	-1	[M+H-H2O]+	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	314.1329877
Coumermycin A1|C05073	1132.36464	-1	[M+Na]+	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	312.3321732
Coumermycin A1|C05073	1127.40924	-1	[M+NH4]+	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	312.562734
Imazaquin|C05076	312.1342915	-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	171.5406957
Imazaquin|C05076	294.1236915	-1	[M+H-H2O]+	CABMTIJINOIHOD-UHFFFAOYSA-N	C17H17N3O3	CC(C)C1(C(=O)NC(=N1)C2=NC3=CC=CC=C3C=C2C(=O)O)C	Quinoline carboxylic acids	168.226224
Imazaquin|C05076	334.1162915	-1	[M+Na]+	CABMTIJINOIHOD-UHFFFAOYSA-N	C17H17N3O3	CC(C)C1(C(=O)NC(=N1)C2=NC3=CC=CC=C3C=C2C(=O)O)C	Quinoline carboxylic acids	175.4933875
Imazaquin|C05076	329.1608915	-1	[M+NH4]+	CABMTIJINOIHOD-UHFFFAOYSA-N	C17H17N3O3	CC(C)C1(C(=O)NC(=N1)C2=NC3=CC=CC=C3C=C2C(=O)O)C	Quinoline carboxylic acids	174.6112767
Nalidixic acid|C05079	233.0920923	-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	150.077701
Nalidixic acid|C05079	215.0814923	-1	[M+H-H2O]+	MHWLWQUZZRMNGJ-UHFFFAOYSA-N	C12H12N2O3	CCN1C=C(C(=O)C2=C1N=C(C=C2)C)C(=O)O	Naphthyridine carboxylic acids and derivatives	146.0192336
Nalidixic acid|C05079	255.0740923	-1	[M+Na]+	MHWLWQUZZRMNGJ-UHFFFAOYSA-N	C12H12N2O3	CCN1C=C(C(=O)C2=C1N=C(C=C2)C)C(=O)O	Naphthyridine carboxylic acids and derivatives	154.9410189
Nalidixic acid|C05079	250.1186923	-1	[M+NH4]+	MHWLWQUZZRMNGJ-UHFFFAOYSA-N	C12H12N2O3	CCN1C=C(C(=O)C2=C1N=C(C=C2)C)C(=O)O	Naphthyridine carboxylic acids and derivatives	153.8533992
Novobiocin|C05080	613.2392103	-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	240.2440373
Novobiocin|C05080	595.2286103	-1	[M+H-H2O]+	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	239.2208054
Novobiocin|C05080	635.2212103	-1	[M+Na]+	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	241.4097117
Novobiocin|C05080	630.2658103	-1	[M+NH4]+	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	241.1549072
3-Ureidoisobutyrate|C05100	147.0764423	-1	[M+H]+	PHENTZNALBMCQD-UHFFFAOYSA-N	C5H10N2O3	CC(CNC(=O)N)C(=O)O	Ureas	133.6696065
3-Ureidoisobutyrate|C05100	129.0658423	-1	[M+H-H2O]+	PHENTZNALBMCQD-UHFFFAOYSA-N	C5H10N2O3	CC(CNC(=O)N)C(=O)O	Ureas	129.699696
3-Ureidoisobutyrate|C05100	169.0584423	-1	[M+Na]+	PHENTZNALBMCQD-UHFFFAOYSA-N	C5H10N2O3	CC(CNC(=O)N)C(=O)O	Ureas	138.4324846
3-Ureidoisobutyrate|C05100	164.1030423	-1	[M+NH4]+	PHENTZNALBMCQD-UHFFFAOYSA-N	C5H10N2O3	CC(CNC(=O)N)C(=O)O	Ureas	137.3667789
4alpha-Methylzymosterol|C05103	399.3621665	-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	207.0781654
4alpha-Methylzymosterol|C05103	381.3515665	-1	[M+H-H2O]+	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	204.951417
4alpha-Methylzymosterol|C05103	421.3441665	-1	[M+Na]+	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	209.5961229
4alpha-Methylzymosterol|C05103	416.3887665	-1	[M+NH4]+	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	209.035986
Delta7,24-Cholestadien-3beta-ol|C05104	385.3465164	-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	204.1510033
Delta7,24-Cholestadien-3beta-ol|C05104	367.3359164	-1	[M+H-H2O]+	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	201.9034263
Delta7,24-Cholestadien-3beta-ol|C05104	407.3285164	-1	[M+Na]+	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	206.8141684
Delta7,24-Cholestadien-3beta-ol|C05104	402.3731164	-1	[M+NH4]+	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	206.2215177
7-Dehydrodesmosterol|C05107	383.3308663	-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	203.4566283
7-Dehydrodesmosterol|C05107	365.3202663	-1	[M+H-H2O]+	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	201.1368175
7-Dehydrodesmosterol|C05107	405.3128663	-1	[M+Na]+	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	206.2073914
7-Dehydrodesmosterol|C05107	400.3574663	-1	[M+NH4]+	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	205.5950491
14-Demethyllanosterol|C05108	413.3778165	-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	210.8944759
14-Demethyllanosterol|C05108	395.3672165	-1	[M+H-H2O]+	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	208.9118996
14-Demethyllanosterol|C05108	435.3598165	-1	[M+Na]+	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	213.2399047
14-Demethyllanosterol|C05108	430.4044165	-1	[M+NH4]+	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	212.718328
24,25-Dihydrolanosterol|C05109	429.4091167	-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	215.1940827
24,25-Dihydrolanosterol|C05109	411.3985167	-1	[M+H-H2O]+	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	213.4158382
24,25-Dihydrolanosterol|C05109	451.3911167	-1	[M+Na]+	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	217.2955652
24,25-Dihydrolanosterol|C05109	446.4357167	-1	[M+NH4]+	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	216.8284547
4alpha-Methylcholesta-8-en-3beta-ol|C05110	401.3778165	-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	207.0742876
4alpha-Methylcholesta-8-en-3beta-ol|C05110	383.3672165	-1	[M+H-H2O]+	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	205.0283876
4alpha-Methylcholesta-8-en-3beta-ol|C05110	423.3598165	-1	[M+Na]+	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	209.4943541
4alpha-Methylcholesta-8-en-3beta-ol|C05110	418.4044165	-1	[M+NH4]+	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	208.9562077
Methostenol|C05111	401.3778165	-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	206.8369056
Methostenol|C05111	383.3672165	-1	[M+H-H2O]+	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	204.7654503
Methostenol|C05111	423.3598165	-1	[M+Na]+	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	209.2880143
Methostenol|C05111	418.4044165	-1	[M+NH4]+	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	208.7428848
Porphyrin|C05113	311.1291466	-1	[M+H]+	JZRYQZJSTWVBBD-UHFFFAOYSA-N	C20H14N4	C1=CC2=CC3=CC=C(N3)C=C4C=CC(=N4)C=C5C=CC(=N5)C=C1N2	Porphyrins	175.5129194
Porphyrin|C05113	293.1185466	-1	[M+H-H2O]+	JZRYQZJSTWVBBD-UHFFFAOYSA-N	C20H14N4	C1=CC2=CC3=CC=C(N3)C=C4C=CC(=N4)C=C5C=CC(=N5)C=C1N2	Porphyrins	171.9252126
Porphyrin|C05113	333.1111466	-1	[M+Na]+	JZRYQZJSTWVBBD-UHFFFAOYSA-N	C20H14N4	C1=CC2=CC3=CC=C(N3)C=C4C=CC(=N4)C=C5C=CC(=N5)C=C1N2	Porphyrins	179.7994219
Porphyrin|C05113	328.1557466	-1	[M+NH4]+	JZRYQZJSTWVBBD-UHFFFAOYSA-N	C20H14N4	C1=CC2=CC3=CC=C(N3)C=C4C=CC(=N4)C=C5C=CC(=N5)C=C1N2	Porphyrins	178.8420345
3-Aminobutanoyl-CoA|C05117	853.1752731	-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	258.1270768
3-Aminobutanoyl-CoA|C05117	835.1646731	-1	[M+H-H2O]+	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	258.5620727
3-Aminobutanoyl-CoA|C05117	875.1572731	-1	[M+Na]+	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	257.5328374
3-Aminobutanoyl-CoA|C05117	870.2018731	-1	[M+NH4]+	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	257.6728289
S-(2-Methylbutanoyl)-dihydrolipoamide|C05118	292.1399712	-1	[M+H]+	UFNCWFSSEGPJNL-UHFFFAOYSA-N	C13H25NO2S2	CCC(C)C(=O)SCCC(CCCCC(=O)N)S	Fatty acyl thioesters	168.8743329
S-(2-Methylbutanoyl)-dihydrolipoamide|C05118	274.1293712	-1	[M+H-H2O]+	UFNCWFSSEGPJNL-UHFFFAOYSA-N	C13H25NO2S2	CCC(C)C(=O)SCCC(CCCCC(=O)N)S	Fatty acyl thioesters	166.1317426
S-(2-Methylbutanoyl)-dihydrolipoamide|C05118	314.1219712	-1	[M+Na]+	UFNCWFSSEGPJNL-UHFFFAOYSA-N	C13H25NO2S2	CCC(C)C(=O)SCCC(CCCCC(=O)N)S	Fatty acyl thioesters	172.1340808
S-(2-Methylbutanoyl)-dihydrolipoamide|C05118	309.1665712	-1	[M+NH4]+	UFNCWFSSEGPJNL-UHFFFAOYSA-N	C13H25NO2S2	CCC(C)C(=O)SCCC(CCCCC(=O)N)S	Fatty acyl thioesters	171.4076871
S-(3-Methylbutanoyl)-dihydrolipoamide|C05119	292.1399712	-1	[M+H]+	KMUSXGCRMMQDBP-UHFFFAOYSA-N	C13H25NO2S2	CC(C)CC(=O)SCCC(CCCCC(=O)N)S	Fatty acyl thioesters	168.7367432
S-(3-Methylbutanoyl)-dihydrolipoamide|C05119	274.1293712	-1	[M+H-H2O]+	KMUSXGCRMMQDBP-UHFFFAOYSA-N	C13H25NO2S2	CC(C)CC(=O)SCCC(CCCCC(=O)N)S	Fatty acyl thioesters	166.0169321
S-(3-Methylbutanoyl)-dihydrolipoamide|C05119	314.1219712	-1	[M+Na]+	KMUSXGCRMMQDBP-UHFFFAOYSA-N	C13H25NO2S2	CC(C)CC(=O)SCCC(CCCCC(=O)N)S	Fatty acyl thioesters	171.9689783
S-(3-Methylbutanoyl)-dihydrolipoamide|C05119	309.1665712	-1	[M+NH4]+	KMUSXGCRMMQDBP-UHFFFAOYSA-N	C13H25NO2S2	CC(C)CC(=O)SCCC(CCCCC(=O)N)S	Fatty acyl thioesters	171.2487585
Taurocholate|C05122	516.2989741	-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	221.4070054
Taurocholate|C05122	498.2883741	-1	[M+H-H2O]+	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	220.0550151
Taurocholate|C05122	538.2809741	-1	[M+Na]+	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	222.9758114
Taurocholate|C05122	533.3255741	-1	[M+NH4]+	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	222.6299605
2-Hydroxyethanesulfonate|C05123	127.0059797	-1	[M+H]+	SUMDYPCJJOFFON-UHFFFAOYSA-N	C2H6O4S	C(CS(=O)(=O)O)O	Organosulfonic acids	129.9745664
2-Hydroxyethanesulfonate|C05123	108.9953797	-1	[M+H-H2O]+	SUMDYPCJJOFFON-UHFFFAOYSA-N	C2H6O4S	C(CS(=O)(=O)O)O	Organosulfonic acids	125.814526
2-Hydroxyethanesulfonate|C05123	148.9879797	-1	[M+Na]+	SUMDYPCJJOFFON-UHFFFAOYSA-N	C2H6O4S	C(CS(=O)(=O)O)O	Organosulfonic acids	134.9717623
2-Hydroxyethanesulfonate|C05123	144.0325797	-1	[M+NH4]+	SUMDYPCJJOFFON-UHFFFAOYSA-N	C2H6O4S	C(CS(=O)(=O)O)O	Organosulfonic acids	133.8530225
2-(alpha-Hydroxyethyl)thiamine diphosphate|C05125	470.0784831	-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	198.6881293
2-(alpha-Hydroxyethyl)thiamine diphosphate|C05125	452.0678831	-1	[M+H-H2O]+	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	196.8006805
2-(alpha-Hydroxyethyl)thiamine diphosphate|C05125	492.0604831	-1	[M+Na]+	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	200.9003431
2-(alpha-Hydroxyethyl)thiamine diphosphate|C05125	487.1050831	-1	[M+NH4]+	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	200.4104328
Dimethyl citraconate|C05126	159.0652089	-1	[M+H]+	WQEXBUQDXKPVHR-SNAWJCMRSA-N	C7H10O4	C/C(=C\C(=O)OC)/C(=O)OC	Fatty acid esters	136.186073
Dimethyl citraconate|C05126	141.0546089	-1	[M+H-H2O]+	WQEXBUQDXKPVHR-SNAWJCMRSA-N	C7H10O4	C/C(=C\C(=O)OC)/C(=O)OC	Fatty acid esters	132.250101
Dimethyl citraconate|C05126	181.0472089	-1	[M+Na]+	WQEXBUQDXKPVHR-SNAWJCMRSA-N	C7H10O4	C/C(=C\C(=O)OC)/C(=O)OC	Fatty acid esters	140.9065435
Dimethyl citraconate|C05126	176.0918089	-1	[M+NH4]+	WQEXBUQDXKPVHR-SNAWJCMRSA-N	C7H10O4	C/C(=C\C(=O)OC)/C(=O)OC	Fatty acid esters	139.8504906
N-Methylhistamine|C05127	126.1025974	-1	[M+H]+	FHQDWPCFSJMNCT-UHFFFAOYSA-N	C6H11N3	CN1C=C(N=C1)CCN	2-arylethylamines	127.1124908
N-Methylhistamine|C05127	108.0919974	-1	[M+H-H2O]+	FHQDWPCFSJMNCT-UHFFFAOYSA-N	C6H11N3	CN1C=C(N=C1)CCN	2-arylethylamines	122.4625658
N-Methylhistamine|C05127	148.0845974	-1	[M+Na]+	FHQDWPCFSJMNCT-UHFFFAOYSA-N	C6H11N3	CN1C=C(N=C1)CCN	2-arylethylamines	132.7045143
N-Methylhistamine|C05127	143.1291974	-1	[M+NH4]+	FHQDWPCFSJMNCT-UHFFFAOYSA-N	C6H11N3	CN1C=C(N=C1)CCN	2-arylethylamines	131.4519874
Imidazole-4-acetaldehyde|C05130	111.0553129	-1	[M+H]+	MQSRGWNVEZRLDK-UHFFFAOYSA-N	C5H6N2O	C1=C(NC=N1)CC=O	Imidazoles	124.158295
Imidazole-4-acetaldehyde|C05130	93.0447129	-1	[M+H-H2O]+	MQSRGWNVEZRLDK-UHFFFAOYSA-N	C5H6N2O	C1=C(NC=N1)CC=O	Imidazoles	119.3244733
Imidazole-4-acetaldehyde|C05130	133.0373129	-1	[M+Na]+	MQSRGWNVEZRLDK-UHFFFAOYSA-N	C5H6N2O	C1=C(NC=N1)CC=O	Imidazoles	129.9761457
Imidazole-4-acetaldehyde|C05130	128.0819129	-1	[M+NH4]+	MQSRGWNVEZRLDK-UHFFFAOYSA-N	C5H6N2O	C1=C(NC=N1)CC=O	Imidazoles	128.672583
(1-Ribosylimidazole)-4-acetate|C05131	259.0924863	-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	158.260304
(1-Ribosylimidazole)-4-acetate|C05131	241.0818863	-1	[M+H-H2O]+	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	154.7180576
(1-Ribosylimidazole)-4-acetate|C05131	281.0744863	-1	[M+Na]+	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	162.4918258
(1-Ribosylimidazole)-4-acetate|C05131	276.1190863	-1	[M+NH4]+	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	161.5467877
4-Imidazolone-5-acetate|C05133	143.0451421	-1	[M+H]+	HSZJBFGOEAJYFT-UHFFFAOYSA-N	C5H6N2O3	C1=NC(C(=O)N1)CC(=O)O	Alpha amino acids and derivatives	130.9219783
4-Imidazolone-5-acetate|C05133	125.0345421	-1	[M+H-H2O]+	HSZJBFGOEAJYFT-UHFFFAOYSA-N	C5H6N2O3	C1=NC(C(=O)N1)CC(=O)O	Alpha amino acids and derivatives	126.417532
4-Imidazolone-5-acetate|C05133	165.0271421	-1	[M+Na]+	HSZJBFGOEAJYFT-UHFFFAOYSA-N	C5H6N2O3	C1=NC(C(=O)N1)CC(=O)O	Alpha amino acids and derivatives	136.3350244
4-Imidazolone-5-acetate|C05133	160.0717421	-1	[M+NH4]+	HSZJBFGOEAJYFT-UHFFFAOYSA-N	C5H6N2O3	C1=NC(C(=O)N1)CC(=O)O	Alpha amino acids and derivatives	135.1229767
4-(beta-Acetylaminoethyl)imidazole|C05135	154.0975121	-1	[M+H]+	XJWPISBUKWZALE-UHFFFAOYSA-N	C7H11N3O	CC(=O)NCCC1=CN=CN1	N-acetyl-2-arylethylamines	133.0696726
4-(beta-Acetylaminoethyl)imidazole|C05135	136.0869121	-1	[M+H-H2O]+	XJWPISBUKWZALE-UHFFFAOYSA-N	C7H11N3O	CC(=O)NCCC1=CN=CN1	N-acetyl-2-arylethylamines	128.7314173
4-(beta-Acetylaminoethyl)imidazole|C05135	176.0795121	-1	[M+Na]+	XJWPISBUKWZALE-UHFFFAOYSA-N	C7H11N3O	CC(=O)NCCC1=CN=CN1	N-acetyl-2-arylethylamines	138.2791411
4-(beta-Acetylaminoethyl)imidazole|C05135	171.1241121	-1	[M+NH4]+	XJWPISBUKWZALE-UHFFFAOYSA-N	C7H11N3O	CC(=O)NCCC1=CN=CN1	N-acetyl-2-arylethylamines	137.1130527
GDP-3,6-dideoxy-D-galactose|C05136	574.0946239	-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	217.7095819
GDP-3,6-dideoxy-D-galactose|C05136	556.0840239	-1	[M+H-H2O]+	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	216.3226295
GDP-3,6-dideoxy-D-galactose|C05136	596.0766239	-1	[M+Na]+	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	219.3115411
GDP-3,6-dideoxy-D-galactose|C05136	591.1212239	-1	[M+NH4]+	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	218.9591262
17alpha-Hydroxypregnenolone|C05138	333.2424451	-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	184.9038781
17alpha-Hydroxypregnenolone|C05138	315.2318451	-1	[M+H-H2O]+	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	182.0891751
17alpha-Hydroxypregnenolone|C05138	355.2244451	-1	[M+Na]+	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	188.2511551
17alpha-Hydroxypregnenolone|C05138	350.2690451	-1	[M+NH4]+	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	187.505074
16alpha-Hydroxydehydroepiandrosterone|C05139	305.211145	-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	177.8963291
16alpha-Hydroxydehydroepiandrosterone|C05139	287.200545	-1	[M+H-H2O]+	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	174.8582125
16alpha-Hydroxydehydroepiandrosterone|C05139	327.193145	-1	[M+Na]+	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	181.514546
16alpha-Hydroxydehydroepiandrosterone|C05139	322.237745	-1	[M+NH4]+	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	180.7075603
16alpha-Hydroxyandrost-4-ene-3,17-dione|C05140	303.1954949	-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	176.0368095
16alpha-Hydroxyandrost-4-ene-3,17-dione|C05140	285.1848949	-1	[M+H-H2O]+	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	172.9506572
16alpha-Hydroxyandrost-4-ene-3,17-dione|C05140	325.1774949	-1	[M+Na]+	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	179.7136214
16alpha-Hydroxyandrost-4-ene-3,17-dione|C05140	320.2220949	-1	[M+NH4]+	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	178.8934309
Estriol|C05141	289.1798448	-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	172.3825315
Estriol|C05141	271.1692448	-1	[M+H-H2O]+	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	169.1084996
Estriol|C05141	311.1618448	-1	[M+Na]+	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	176.2873921
Estriol|C05141	306.2064448	-1	[M+NH4]+	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	175.4159184
Hydantoin|C05146	101.0345774	-1	[M+H]+	WJRBRSLFGCUECM-UHFFFAOYSA-N	C3H4N2O2	C1C(=O)NC(=O)N1	Imidazoles	121.8984178
Hydantoin|C05146	83.0239774	-1	[M+H-H2O]+	WJRBRSLFGCUECM-UHFFFAOYSA-N	C3H4N2O2	C1C(=O)NC(=O)N1	Imidazoles	116.9390437
Hydantoin|C05146	123.0165774	-1	[M+Na]+	WJRBRSLFGCUECM-UHFFFAOYSA-N	C3H4N2O2	C1C(=O)NC(=O)N1	Imidazoles	127.8710297
Hydantoin|C05146	118.0611774	-1	[M+NH4]+	WJRBRSLFGCUECM-UHFFFAOYSA-N	C3H4N2O2	C1C(=O)NC(=O)N1	Imidazoles	126.5324362
trans-3-Hydroxy-L-proline|C05147	132.0655432	-1	[M+H]+	BJBUEDPLEOHJGE-IMJSIDKUSA-N	C5H9NO3	C1CN[C@@H]([C@H]1O)C(=O)O	Proline and derivatives	129.0156658
trans-3-Hydroxy-L-proline|C05147	114.0549432	-1	[M+H-H2O]+	BJBUEDPLEOHJGE-IMJSIDKUSA-N	C5H9NO3	C1CN[C@@H]([C@H]1O)C(=O)O	Proline and derivatives	124.3622695
trans-3-Hydroxy-L-proline|C05147	154.0475432	-1	[M+Na]+	BJBUEDPLEOHJGE-IMJSIDKUSA-N	C5H9NO3	C1CN[C@@H]([C@H]1O)C(=O)O	Proline and derivatives	134.6113744
trans-3-Hydroxy-L-proline|C05147	149.0921432	-1	[M+NH4]+	BJBUEDPLEOHJGE-IMJSIDKUSA-N	C5H9NO3	C1CN[C@@H]([C@H]1O)C(=O)O	Proline and derivatives	133.3580694
Debromoaplysiatoxin|C05148	593.3320481	-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	236.9920004
Debromoaplysiatoxin|C05148	575.3214481	-1	[M+H-H2O]+	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	235.6066518
Debromoaplysiatoxin|C05148	615.3140481	-1	[M+Na]+	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	238.6079746
Debromoaplysiatoxin|C05148	610.3586481	-1	[M+NH4]+	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	238.2508686
Bryostatin 1|C05149	905.4529513	-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	294.3829179
Bryostatin 1|C05149	887.4423513	-1	[M+H-H2O]+	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	293.8990386
Bryostatin 1|C05149	927.4349513	-1	[M+Na]+	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	294.9308084
Bryostatin 1|C05149	922.4795513	-1	[M+NH4]+	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	294.8113758
Teleocidin B-1|C05150	452.3271779	-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	210.6510795
Teleocidin B-1|C05150	434.3165779	-1	[M+H-H2O]+	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	208.6167506
Teleocidin B-1|C05150	474.3091779	-1	[M+Na]+	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	213.052508
Teleocidin B-1|C05150	469.3537779	-1	[M+NH4]+	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	212.518993
12-O-Tetradecanoylphorbol 13-acetate|C05151	617.4048192	-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	240.9528482
12-O-Tetradecanoylphorbol 13-acetate|C05151	599.3942192	-1	[M+H-H2O]+	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	240.2253224
12-O-Tetradecanoylphorbol 13-acetate|C05151	639.3868192	-1	[M+Na]+	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	241.7723788
12-O-Tetradecanoylphorbol 13-acetate|C05151	634.4314192	-1	[M+NH4]+	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	241.5941848
5-Amino-4-chloro-2-(5-hydroxymuconoyl)-3(2H)-pyridazinone|C05155	286.0225481	-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	159.4054146
5-Amino-4-chloro-2-(5-hydroxymuconoyl)-3(2H)-pyridazinone|C05155	268.0119481	-1	[M+H-H2O]+	VPRVQIJXVCMMQE-JUEFVVJZSA-N	C10H8ClN3O5	C1=NN(C(=O)C(=C1N)Cl)C(=O)/C=C\C=C(/C(=O)O)\O	NA	156.0538315
5-Amino-4-chloro-2-(5-hydroxymuconoyl)-3(2H)-pyridazinone|C05155	308.0045481	-1	[M+Na]+	VPRVQIJXVCMMQE-JUEFVVJZSA-N	C10H8ClN3O5	C1=NN(C(=O)C(=C1N)Cl)C(=O)/C=C\C=C(/C(=O)O)\O	NA	163.4041082
5-Amino-4-chloro-2-(5-hydroxymuconoyl)-3(2H)-pyridazinone|C05155	303.0491481	-1	[M+NH4]+	VPRVQIJXVCMMQE-JUEFVVJZSA-N	C10H8ClN3O5	C1=NN(C(=O)C(=C1N)Cl)C(=O)/C=C\C=C(/C(=O)O)\O	NA	162.5115626
trans-beta-D-Glucosyl-2-hydroxycinnamate|C05158	327.1074677	-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	175.7483157
trans-beta-D-Glucosyl-2-hydroxycinnamate|C05158	309.0968677	-1	[M+H-H2O]+	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	172.6389319
trans-beta-D-Glucosyl-2-hydroxycinnamate|C05158	349.0894677	-1	[M+Na]+	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	179.4495215
trans-beta-D-Glucosyl-2-hydroxycinnamate|C05158	344.1340677	-1	[M+NH4]+	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	178.6242111
(2R,5S)-2,5-Diaminohexanoate|C05161	147.1128278	-1	[M+H]+	CEVCRLBFUJAKOG-UHFFFAOYSA-N	C6H14N2O2	CC(CCC(C(=O)O)N)N	Alpha amino acids	134.6323927
(2R,5S)-2,5-Diaminohexanoate|C05161	129.1022278	-1	[M+H-H2O]+	CEVCRLBFUJAKOG-UHFFFAOYSA-N	C6H14N2O2	CC(CCC(C(=O)O)N)N	Alpha amino acids	130.6139696
(2R,5S)-2,5-Diaminohexanoate|C05161	169.0948278	-1	[M+Na]+	CEVCRLBFUJAKOG-UHFFFAOYSA-N	C6H14N2O2	CC(CCC(C(=O)O)N)N	Alpha amino acids	139.4542883
(2R,5S)-2,5-Diaminohexanoate|C05161	164.1394278	-1	[M+NH4]+	CEVCRLBFUJAKOG-UHFFFAOYSA-N	C6H14N2O2	CC(CCC(C(=O)O)N)N	Alpha amino acids	138.3752974
2-Amino-5-oxocyclohex-1-enecarbonyl-CoA|C05165	905.1701878	-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	261.8126903
2-Amino-5-oxocyclohex-1-enecarbonyl-CoA|C05165	887.1595878	-1	[M+H-H2O]+	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	262.3540563
2-Amino-5-oxocyclohex-1-enecarbonyl-CoA|C05165	927.1521878	-1	[M+Na]+	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	261.0911743
2-Amino-5-oxocyclohex-1-enecarbonyl-CoA|C05165	922.1967878	-1	[M+NH4]+	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	261.25961
Selenophosphoric acid|C05172	162.9058019	-1	[M+H]+	JRPHGDYSKGJTKZ-UHFFFAOYSA-N	H3O3PSe	OP(=O)(O)[SeH]	NA	137.4321027
Selenophosphoric acid|C05172	144.8952019	-1	[M+H-H2O]+	JRPHGDYSKGJTKZ-UHFFFAOYSA-N	H3O3PSe	OP(=O)(O)[SeH]	NA	133.4993217
Selenophosphoric acid|C05172	184.8878019	-1	[M+Na]+	JRPHGDYSKGJTKZ-UHFFFAOYSA-N	H3O3PSe	OP(=O)(O)[SeH]	NA	142.1507816
Selenophosphoric acid|C05172	179.9324019	-1	[M+NH4]+	JRPHGDYSKGJTKZ-UHFFFAOYSA-N	H3O3PSe	OP(=O)(O)[SeH]	NA	141.0949311
(S)-Cheilanthifoline|C05174	326.1387082	-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	178.4860048
(S)-Cheilanthifoline|C05174	308.1281082	-1	[M+H-H2O]+	FVXCQULKSPVRPK-HNNXBMFYSA-N	C19H19NO4	COC1=C(C=C2[C@@H]3CC4=C(CN3CCC2=C1)C5=C(C=C4)OCO5)O	Protoberberine alkaloids and derivatives	175.2254125
(S)-Cheilanthifoline|C05174	348.1207082	-1	[M+Na]+	FVXCQULKSPVRPK-HNNXBMFYSA-N	C19H19NO4	COC1=C(C=C2[C@@H]3CC4=C(CN3CCC2=C1)C5=C(C=C4)OCO5)O	Protoberberine alkaloids and derivatives	182.373038
(S)-Cheilanthifoline|C05174	343.1653082	-1	[M+NH4]+	FVXCQULKSPVRPK-HNNXBMFYSA-N	C19H19NO4	COC1=C(C=C2[C@@H]3CC4=C(CN3CCC2=C1)C5=C(C=C4)OCO5)O	Protoberberine alkaloids and derivatives	181.5057167
Stylopine|C05175	324.1230582	-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	177.3877281
Stylopine|C05175	306.1124582	-1	[M+H-H2O]+	UXYJCYXWJGAKQY-HNNXBMFYSA-N	C19H17NO4	C1CN2CC3=C(C[C@H]2C4=CC5=C(C=C41)OCO5)C=CC6=C3OCO6	Protoberberine alkaloids and derivatives	174.0895302
Stylopine|C05175	346.1050582	-1	[M+Na]+	UXYJCYXWJGAKQY-HNNXBMFYSA-N	C19H17NO4	C1CN2CC3=C(C[C@H]2C4=CC5=C(C=C41)OCO5)C=CC6=C3OCO6	Protoberberine alkaloids and derivatives	181.3210434
Stylopine|C05175	341.1496582	-1	[M+NH4]+	UXYJCYXWJGAKQY-HNNXBMFYSA-N	C19H17NO4	C1CN2CC3=C(C[C@H]2C4=CC5=C(C=C41)OCO5)C=CC6=C3OCO6	Protoberberine alkaloids and derivatives	180.443253
(S)-N-Methylcoclaurine|C05176	300.1594437	-1	[M+H]+	BOKVLBSSPUTWLV-INIZCTEOSA-N	C18H21NO3	CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC=C(C=C3)O)O)OC	Benzylisoquinolines	173.5052104
(S)-N-Methylcoclaurine|C05176	282.1488437	-1	[M+H-H2O]+	BOKVLBSSPUTWLV-INIZCTEOSA-N	C18H21NO3	CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC=C(C=C3)O)O)OC	Benzylisoquinolines	170.0011477
(S)-N-Methylcoclaurine|C05176	322.1414437	-1	[M+Na]+	BOKVLBSSPUTWLV-INIZCTEOSA-N	C18H21NO3	CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC=C(C=C3)O)O)OC	Benzylisoquinolines	177.6899849
(S)-N-Methylcoclaurine|C05176	317.1860437	-1	[M+NH4]+	BOKVLBSSPUTWLV-INIZCTEOSA-N	C18H21NO3	CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC=C(C=C3)O)O)OC	Benzylisoquinolines	176.7554943
Berbamunine|C05177	597.2959373	-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	248.0243054
Berbamunine|C05177	579.2853373	-1	[M+H-H2O]+	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	246.8847983
Berbamunine|C05177	619.2779373	-1	[M+Na]+	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	249.3359127
Berbamunine|C05177	614.3225373	-1	[M+NH4]+	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	249.047829
Salutaridine|C05179	328.1543583	-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	177.8252788
Salutaridine|C05179	310.1437583	-1	[M+H-H2O]+	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	174.6631452
Salutaridine|C05179	350.1363583	-1	[M+Na]+	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	181.5930745
Salutaridine|C05179	345.1809583	-1	[M+NH4]+	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	180.7525413
Protopine|C05189	354.1336229	-1	[M+H]+	GPTFURBXHJWNHR-UHFFFAOYSA-N	C20H19NO5	CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3	Protopine alkaloids	183.0900994
Protopine|C05189	336.1230229	-1	[M+H-H2O]+	GPTFURBXHJWNHR-UHFFFAOYSA-N	C20H19NO5	CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3	Protopine alkaloids	179.9199364
Protopine|C05189	376.1156229	-1	[M+Na]+	GPTFURBXHJWNHR-UHFFFAOYSA-N	C20H19NO5	CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3	Protopine alkaloids	186.8666022
Protopine|C05189	371.1602229	-1	[M+NH4]+	GPTFURBXHJWNHR-UHFFFAOYSA-N	C20H19NO5	CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3	Protopine alkaloids	186.0242094
6-Hydroxyprotopine|C05190	370.1285375	-1	[M+H]+	QRZCXUNTBXMAPR-UHFFFAOYSA-N	C20H19NO6	CN1CC2=C(CC(=O)C3=CC4=C(C=C3CC1O)OCO4)C=CC5=C2OCO5	Protopine alkaloids	186.513768
6-Hydroxyprotopine|C05190	352.1179375	-1	[M+H-H2O]+	QRZCXUNTBXMAPR-UHFFFAOYSA-N	C20H19NO6	CN1CC2=C(CC(=O)C3=CC4=C(C=C3CC1O)OCO4)C=CC5=C2OCO5	Protopine alkaloids	183.4641856
6-Hydroxyprotopine|C05190	392.1105375	-1	[M+Na]+	QRZCXUNTBXMAPR-UHFFFAOYSA-N	C20H19NO6	CN1CC2=C(CC(=O)C3=CC4=C(C=C3CC1O)OCO4)C=CC5=C2OCO5	Protopine alkaloids	190.1425708
6-Hydroxyprotopine|C05190	387.1551375	-1	[M+NH4]+	QRZCXUNTBXMAPR-UHFFFAOYSA-N	C20H19NO6	CN1CC2=C(CC(=O)C3=CC4=C(C=C3CC1O)OCO4)C=CC5=C2OCO5	Protopine alkaloids	189.3335214
Dihydrosanguinarine|C05191	334.1074081	-1	[M+H]+	CIUHLXZTZWTVFL-UHFFFAOYSA-N	C20H15NO4	CN1CC2=C(C=CC3=C2OCO3)C4=C1C5=CC6=C(C=C5C=C4)OCO6	Dihydrobenzophenanthridine alkaloids	178.7421167
Dihydrosanguinarine|C05191	316.0968081	-1	[M+H-H2O]+	CIUHLXZTZWTVFL-UHFFFAOYSA-N	C20H15NO4	CN1CC2=C(C=CC3=C2OCO3)C4=C1C5=CC6=C(C=C5C=C4)OCO6	Dihydrobenzophenanthridine alkaloids	175.3681903
Dihydrosanguinarine|C05191	356.0894081	-1	[M+Na]+	CIUHLXZTZWTVFL-UHFFFAOYSA-N	C20H15NO4	CN1CC2=C(C=CC3=C2OCO3)C4=C1C5=CC6=C(C=C5C=C4)OCO6	Dihydrobenzophenanthridine alkaloids	182.7674106
Dihydrosanguinarine|C05191	351.1340081	-1	[M+NH4]+	CIUHLXZTZWTVFL-UHFFFAOYSA-N	C20H15NO4	CN1CC2=C(C=CC3=C2OCO3)C4=C1C5=CC6=C(C=C5C=C4)OCO6	Dihydrobenzophenanthridine alkaloids	181.868929
12-Hydroxydihydrochelirubine|C05193	380.1128874	-1	[M+H]+	LEHAJESKGINQOW-UHFFFAOYSA-N	C21H17NO6	CN1CC2=C3C(=CC(=C2C4=C1C5=CC6=C(C=C5C(=C4)O)OCO6)OC)OCO3	Dihydrobenzophenanthridine alkaloids	188.4092169
12-Hydroxydihydrochelirubine|C05193	362.1022874	-1	[M+H-H2O]+	LEHAJESKGINQOW-UHFFFAOYSA-N	C21H17NO6	CN1CC2=C3C(=CC(=C2C4=C1C5=CC6=C(C=C5C(=C4)O)OCO6)OC)OCO3	Dihydrobenzophenanthridine alkaloids	185.3867152
12-Hydroxydihydrochelirubine|C05193	402.0948874	-1	[M+Na]+	LEHAJESKGINQOW-UHFFFAOYSA-N	C21H17NO6	CN1CC2=C3C(=CC(=C2C4=C1C5=CC6=C(C=C5C(=C4)O)OCO6)OC)OCO3	Dihydrobenzophenanthridine alkaloids	192.0050287
12-Hydroxydihydrochelirubine|C05193	397.1394874	-1	[M+NH4]+	LEHAJESKGINQOW-UHFFFAOYSA-N	C21H17NO6	CN1CC2=C3C(=CC(=C2C4=C1C5=CC6=C(C=C5C(=C4)O)OCO6)OC)OCO3	Dihydrobenzophenanthridine alkaloids	191.2034092
Dihydrochelirubine|C05194	364.1179728	-1	[M+H]+	JPXUJRDPZQUCNV-UHFFFAOYSA-N	C21H17NO5	CN1CC2=C3C(=CC(=C2C4=C1C5=CC6=C(C=C5C=C4)OCO6)OC)OCO3	Dihydrobenzophenanthridine alkaloids	185.3064283
Dihydrochelirubine|C05194	346.1073728	-1	[M+H-H2O]+	JPXUJRDPZQUCNV-UHFFFAOYSA-N	C21H17NO5	CN1CC2=C3C(=CC(=C2C4=C1C5=CC6=C(C=C5C=C4)OCO6)OC)OCO3	Dihydrobenzophenanthridine alkaloids	182.1547842
Dihydrochelirubine|C05194	386.0999728	-1	[M+Na]+	JPXUJRDPZQUCNV-UHFFFAOYSA-N	C21H17NO5	CN1CC2=C3C(=CC(=C2C4=C1C5=CC6=C(C=C5C=C4)OCO6)OC)OCO3	Dihydrobenzophenanthridine alkaloids	189.0602496
Dihydrochelirubine|C05194	381.1445728	-1	[M+NH4]+	JPXUJRDPZQUCNV-UHFFFAOYSA-N	C21H17NO5	CN1CC2=C3C(=CC(=C2C4=C1C5=CC6=C(C=C5C=C4)OCO6)OC)OCO3	Dihydrobenzophenanthridine alkaloids	188.2229763
3-Hydroxybenzoyl-CoA|C05195	888.1436387	-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	260.6039183
3-Hydroxybenzoyl-CoA|C05195	870.1330387	-1	[M+H-H2O]+	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	261.0239144
3-Hydroxybenzoyl-CoA|C05195	910.1256387	-1	[M+Na]+	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	260.0276884
3-Hydroxybenzoyl-CoA|C05195	905.1702387	-1	[M+NH4]+	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	260.1636475
5'-Deoxyadenosine|C05198	252.1091394	-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	158.4536697
5'-Deoxyadenosine|C05198	234.0985394	-1	[M+H-H2O]+	XGYIMTFOTBMPFP-KQYNXXCUSA-N	C10H13N5O3	C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O	5'-deoxyribonucleosides	154.6852864
5'-Deoxyadenosine|C05198	274.0911394	-1	[M+Na]+	XGYIMTFOTBMPFP-KQYNXXCUSA-N	C10H13N5O3	C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O	5'-deoxyribonucleosides	162.9612957
5'-Deoxyadenosine|C05198	269.1357394	-1	[M+NH4]+	XGYIMTFOTBMPFP-KQYNXXCUSA-N	C10H13N5O3	C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O	5'-deoxyribonucleosides	161.9540106
3-Hexaprenyl-4,5-dihydroxybenzoate|C05200	563.4095106	-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	245.8109371
3-Hexaprenyl-4,5-dihydroxybenzoate|C05200	545.3989106	-1	[M+H-H2O]+	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	244.3104782
3-Hexaprenyl-4,5-dihydroxybenzoate|C05200	585.3915106	-1	[M+Na]+	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	247.5844302
3-Hexaprenyl-4,5-dihydroxybenzoate|C05200	580.4361106	-1	[M+NH4]+	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	247.1901884
(R,S)-Tetrahydrobenzylisoquinoline|C05201	224.1433997	-1	[M+H]+	YRYCIFUZSUMAAY-UHFFFAOYSA-N	C16H17N	C1CNC(C2=CC=CC=C21)CC3=CC=CC=C3	Benzylisoquinolines	153.7321987
(R,S)-Tetrahydrobenzylisoquinoline|C05201	206.1327997	-1	[M+H-H2O]+	YRYCIFUZSUMAAY-UHFFFAOYSA-N	C16H17N	C1CNC(C2=CC=CC=C21)CC3=CC=CC=C3	Benzylisoquinolines	149.5679471
(R,S)-Tetrahydrobenzylisoquinoline|C05201	246.1253997	-1	[M+Na]+	YRYCIFUZSUMAAY-UHFFFAOYSA-N	C16H17N	C1CNC(C2=CC=CC=C21)CC3=CC=CC=C3	Benzylisoquinolines	158.7254198
(R,S)-Tetrahydrobenzylisoquinoline|C05201	241.1699997	-1	[M+NH4]+	YRYCIFUZSUMAAY-UHFFFAOYSA-N	C16H17N	C1CNC(C2=CC=CC=C21)CC3=CC=CC=C3	Benzylisoquinolines	157.6084428
3'-Hydroxy-N-methyl-(S)-coclaurine|C05202	316.1543583	-1	[M+H]+	DAUPWJBRVZCBQB-AWEZNQCLSA-N	C18H21NO4	CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)O)O)O)OC	Benzylisoquinolines	176.8626394
3'-Hydroxy-N-methyl-(S)-coclaurine|C05202	298.1437583	-1	[M+H-H2O]+	DAUPWJBRVZCBQB-AWEZNQCLSA-N	C18H21NO4	CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)O)O)O)OC	Benzylisoquinolines	173.4898571
3'-Hydroxy-N-methyl-(S)-coclaurine|C05202	338.1363583	-1	[M+Na]+	DAUPWJBRVZCBQB-AWEZNQCLSA-N	C18H21NO4	CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)O)O)O)OC	Benzylisoquinolines	180.8866512
3'-Hydroxy-N-methyl-(S)-coclaurine|C05202	333.1809583	-1	[M+NH4]+	DAUPWJBRVZCBQB-AWEZNQCLSA-N	C18H21NO4	CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)O)O)O)OC	Benzylisoquinolines	179.9884488
6-O-Methylnorlaudanosoline|C05203	302.1387082	-1	[M+H]+	RHMGJTZOFARRHB-UHFFFAOYSA-N	C17H19NO4	COC1=C(C=C2C(NCCC2=C1)CC3=CC(=C(C=C3)O)O)O	Benzylisoquinolines	172.9717984
6-O-Methylnorlaudanosoline|C05203	284.1281082	-1	[M+H-H2O]+	RHMGJTZOFARRHB-UHFFFAOYSA-N	C17H19NO4	COC1=C(C=C2C(NCCC2=C1)CC3=CC(=C(C=C3)O)O)O	Benzylisoquinolines	169.4946276
6-O-Methylnorlaudanosoline|C05203	324.1207082	-1	[M+Na]+	RHMGJTZOFARRHB-UHFFFAOYSA-N	C17H19NO4	COC1=C(C=C2C(NCCC2=C1)CC3=CC(=C(C=C3)O)O)O	Benzylisoquinolines	177.1228897
6-O-Methylnorlaudanosoline|C05203	319.1653082	-1	[M+NH4]+	RHMGJTZOFARRHB-UHFFFAOYSA-N	C17H19NO4	COC1=C(C=C2C(NCCC2=C1)CC3=CC(=C(C=C3)O)O)O	Benzylisoquinolines	176.1960745
(S)-Tetrahydroprotoberberine|C05204	236.1433997	-1	[M+H]+	BRLDZKPJJNASGG-KRWDZBQOSA-N	C17H17N	C1CN2CC3=CC=CC=C3C[C@H]2C4=CC=CC=C41	Protoberberine alkaloids and derivatives	156.8647859
(S)-Tetrahydroprotoberberine|C05204	218.1327997	-1	[M+H-H2O]+	BRLDZKPJJNASGG-KRWDZBQOSA-N	C17H17N	C1CN2CC3=CC=CC=C3C[C@H]2C4=CC=CC=C41	Protoberberine alkaloids and derivatives	152.8713343
(S)-Tetrahydroprotoberberine|C05204	258.1253997	-1	[M+Na]+	BRLDZKPJJNASGG-KRWDZBQOSA-N	C17H17N	C1CN2CC3=CC=CC=C3C[C@H]2C4=CC=CC=C41	Protoberberine alkaloids and derivatives	161.6492513
(S)-Tetrahydroprotoberberine|C05204	253.1699997	-1	[M+NH4]+	BRLDZKPJJNASGG-KRWDZBQOSA-N	C17H17N	C1CN2CC3=CC=CC=C3C[C@H]2C4=CC=CC=C41	Protoberberine alkaloids and derivatives	160.579358
Salutaridinol|C05220	330.1700084	-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	179.7181094
Salutaridinol|C05220	312.1594084	-1	[M+H-H2O]+	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	176.6044845
Salutaridinol|C05220	352.1520084	-1	[M+Na]+	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	183.4266987
Salutaridinol|C05220	347.1966084	-1	[M+NH4]+	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	182.5995114
Phaseollidin hydrate|C05229	343.154024	-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	183.4105822
Phaseollidin hydrate|C05229	325.143424	-1	[M+H-H2O]+	KSSHIKBOZWMDTR-KXBFYZLASA-N	C20H22O5	CC(C)(CCC1=C(C=CC2=C1O[C@@H]3[C@H]2COC4=C3C=CC(=C4)O)O)O	Pterocarpans	180.271788
Phaseollidin hydrate|C05229	365.136024	-1	[M+Na]+	KSSHIKBOZWMDTR-KXBFYZLASA-N	C20H22O5	CC(C)(CCC1=C(C=CC2=C1O[C@@H]3[C@H]2COC4=C3C=CC(=C4)O)O)O	Pterocarpans	187.1494205
Phaseollidin hydrate|C05229	360.180624	-1	[M+NH4]+	KSSHIKBOZWMDTR-KXBFYZLASA-N	C20H22O5	CC(C)(CCC1=C(C=CC2=C1O[C@@H]3[C@H]2COC4=C3C=CC(=C4)O)O)O	Pterocarpans	186.3154587
Phaseollidin|C05230	325.1434593	-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	179.6618209
Phaseollidin|C05230	307.1328593	-1	[M+H-H2O]+	OFWYIUYVHYPQNX-JXFKEZNVSA-N	C20H20O4	CC(=CCC1=C(C=CC2=C1O[C@@H]3[C@H]2COC4=C3C=CC(=C4)O)O)C	Pterocarpans	176.3002321
Phaseollidin|C05230	347.1254593	-1	[M+Na]+	OFWYIUYVHYPQNX-JXFKEZNVSA-N	C20H20O4	CC(=CCC1=C(C=CC2=C1O[C@@H]3[C@H]2COC4=C3C=CC(=C4)O)O)C	Pterocarpans	183.6724828
Phaseollidin|C05230	342.1700593	-1	[M+NH4]+	OFWYIUYVHYPQNX-JXFKEZNVSA-N	C20H20O4	CC(=CCC1=C(C=CC2=C1O[C@@H]3[C@H]2COC4=C3C=CC(=C4)O)O)C	Pterocarpans	182.777259
Hydroxyacetone|C05235	75.04407948	-1	[M+H]+	XLSMFKSTNGKWQX-UHFFFAOYSA-N	C3H6O2	CC(=O)CO	Alpha-hydroxy ketones	121.1534223
Hydroxyacetone|C05235	57.03347948	-1	[M+H-H2O]+	XLSMFKSTNGKWQX-UHFFFAOYSA-N	C3H6O2	CC(=O)CO	Alpha-hydroxy ketones	116.6350842
Hydroxyacetone|C05235	97.02607948	-1	[M+Na]+	XLSMFKSTNGKWQX-UHFFFAOYSA-N	C3H6O2	CC(=O)CO	Alpha-hydroxy ketones	126.5931669
Hydroxyacetone|C05235	92.07067948	-1	[M+NH4]+	XLSMFKSTNGKWQX-UHFFFAOYSA-N	C3H6O2	CC(=O)CO	Alpha-hydroxy ketones	125.3741704
5-Aminoimidazole|C05239	84.0556472	-1	[M+H]+	QRZMXADUXZADTF-UHFFFAOYSA-N	C3H5N3	C1=C(NC=N1)N	Aminoimidazoles	119.3490446
5-Aminoimidazole|C05239	66.0450472	-1	[M+H-H2O]+	QRZMXADUXZADTF-UHFFFAOYSA-N	C3H5N3	C1=C(NC=N1)N	Aminoimidazoles	114.188998
5-Aminoimidazole|C05239	106.0376472	-1	[M+Na]+	QRZMXADUXZADTF-UHFFFAOYSA-N	C3H5N3	C1=C(NC=N1)N	Aminoimidazoles	125.5686816
5-Aminoimidazole|C05239	101.0822472	-1	[M+NH4]+	QRZMXADUXZADTF-UHFFFAOYSA-N	C3H5N3	C1=C(NC=N1)N	Aminoimidazoles	124.1742044
10-Hydroxydihydrosanguinarine|C05247	350.1023227	-1	[M+H]+	UYMYPMGPARAZNU-UHFFFAOYSA-N	C20H15NO5	CN1CC2=C3C(=CC(=C2C4=C1C5=CC6=C(C=C5C=C4)OCO6)O)OCO3	Dihydrobenzophenanthridine alkaloids	181.9310315
10-Hydroxydihydrosanguinarine|C05247	332.0917227	-1	[M+H-H2O]+	UYMYPMGPARAZNU-UHFFFAOYSA-N	C20H15NO5	CN1CC2=C3C(=CC(=C2C4=C1C5=CC6=C(C=C5C=C4)OCO6)O)OCO3	Dihydrobenzophenanthridine alkaloids	178.6862831
10-Hydroxydihydrosanguinarine|C05247	372.0843227	-1	[M+Na]+	UYMYPMGPARAZNU-UHFFFAOYSA-N	C20H15NO5	CN1CC2=C3C(=CC(=C2C4=C1C5=CC6=C(C=C5C=C4)OCO6)O)OCO3	Dihydrobenzophenanthridine alkaloids	185.798182
10-Hydroxydihydrosanguinarine|C05247	367.1289227	-1	[M+NH4]+	UYMYPMGPARAZNU-UHFFFAOYSA-N	C20H15NO5	CN1CC2=C3C(=CC(=C2C4=C1C5=CC6=C(C=C5C=C4)OCO6)O)OCO3	Dihydrobenzophenanthridine alkaloids	184.9353932
2-Amino-4-oxo-4-alpha-hydroxy-6-(erythro-1',2',3'-Tri-hydroxypropyl)-5,6,7,8-tetrahydroxypterin|C05252	322.0993626	-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	169.3781724
2-Amino-4-oxo-4-alpha-hydroxy-6-(erythro-1',2',3'-Tri-hydroxypropyl)-5,6,7,8-tetrahydroxypterin|C05252	304.0887626	-1	[M+H-H2O]+	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	166.2752799
2-Amino-4-oxo-4-alpha-hydroxy-6-(erythro-1',2',3'-Tri-hydroxypropyl)-5,6,7,8-tetrahydroxypterin|C05252	344.0813626	-1	[M+Na]+	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	173.0716375
2-Amino-4-oxo-4-alpha-hydroxy-6-(erythro-1',2',3'-Tri-hydroxypropyl)-5,6,7,8-tetrahydroxypterin|C05252	339.1259626	-1	[M+NH4]+	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	172.2480551
2-Amino-4-oxo-6-(1',2',3'-trihydroxypropyl)-diquinoid-7,8-dihydroxypterin|C05253	290.1095333	-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	164.4675633
2-Amino-4-oxo-6-(1',2',3'-trihydroxypropyl)-diquinoid-7,8-dihydroxypterin|C05253	272.0989333	-1	[M+H-H2O]+	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	161.1383826
2-Amino-4-oxo-6-(1',2',3'-trihydroxypropyl)-diquinoid-7,8-dihydroxypterin|C05253	312.0915333	-1	[M+Na]+	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	168.4379425
2-Amino-4-oxo-6-(1',2',3'-trihydroxypropyl)-diquinoid-7,8-dihydroxypterin|C05253	307.1361333	-1	[M+NH4]+	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	167.5518723
(S)-3-Hydroxyhexadecanoyl-CoA|C05258	1022.34709	-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	294.5983612
(S)-3-Hydroxyhexadecanoyl-CoA|C05258	1004.33649	-1	[M+H-H2O]+	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	295.2274862
(S)-3-Hydroxyhexadecanoyl-CoA|C05258	1044.32909	-1	[M+Na]+	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	293.7886337
(S)-3-Hydroxyhexadecanoyl-CoA|C05258	1039.37369	-1	[M+NH4]+	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	293.9751451
3-Oxopalmitoyl-CoA|C05259	1020.33144	-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	293.1526284
3-Oxopalmitoyl-CoA|C05259	1002.32084	-1	[M+H-H2O]+	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	293.7734279
3-Oxopalmitoyl-CoA|C05259	1042.31344	-1	[M+Na]+	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	292.3525487
3-Oxopalmitoyl-CoA|C05259	1037.35804	-1	[M+NH4]+	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	292.5369343
(S)-3-Hydroxytetradecanoyl-CoA|C05260	994.3157895	-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	288.2659574
(S)-3-Hydroxytetradecanoyl-CoA|C05260	976.3051895	-1	[M+H-H2O]+	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	288.9029424
(S)-3-Hydroxytetradecanoyl-CoA|C05260	1016.297789	-1	[M+Na]+	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	287.4431317
(S)-3-Hydroxytetradecanoyl-CoA|C05260	1011.34239	-1	[M+NH4]+	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	287.6329307
3-Oxotetradecanoyl-CoA|C05261	992.3001395	-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	286.836025
3-Oxotetradecanoyl-CoA|C05261	974.2895395	-1	[M+H-H2O]+	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	287.4619989
3-Oxotetradecanoyl-CoA|C05261	1014.28214	-1	[M+Na]+	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	286.0261443
3-Oxotetradecanoyl-CoA|C05261	1009.32674	-1	[M+NH4]+	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	286.2130724
(S)-3-Hydroxydodecanoyl-CoA|C05262	966.2844894	-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	281.9313084
(S)-3-Hydroxydodecanoyl-CoA|C05262	948.2738894	-1	[M+H-H2O]+	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	282.5617311
(S)-3-Hydroxydodecanoyl-CoA|C05262	988.2664894	-1	[M+Na]+	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	281.1129044
(S)-3-Hydroxydodecanoyl-CoA|C05262	983.3110894	-1	[M+NH4]+	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	281.30205
3-Oxododecanoyl-CoA|C05263	964.2688393	-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	280.5527809
3-Oxododecanoyl-CoA|C05263	946.2582393	-1	[M+H-H2O]+	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	281.1697093
3-Oxododecanoyl-CoA|C05263	986.2508393	-1	[M+Na]+	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	279.7503712
3-Oxododecanoyl-CoA|C05263	981.2954393	-1	[M+NH4]+	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	279.9359568
(S)-Hydroxydecanoyl-CoA|C05264	938.2531892	-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	275.6184886
(S)-Hydroxydecanoyl-CoA|C05264	920.2425892	-1	[M+H-H2O]+	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	276.2277261
(S)-Hydroxydecanoyl-CoA|C05264	960.2351892	-1	[M+Na]+	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	274.8223116
(S)-Hydroxydecanoyl-CoA|C05264	955.2797892	-1	[M+NH4]+	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	275.0067944
3-Oxodecanoyl-CoA|C05265	936.2375391	-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	274.3224329
3-Oxodecanoyl-CoA|C05265	918.2269391	-1	[M+H-H2O]+	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	274.9159001
3-Oxodecanoyl-CoA|C05265	958.2195391	-1	[M+Na]+	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	273.545045
3-Oxodecanoyl-CoA|C05265	953.2641391	-1	[M+NH4]+	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	273.7253363
(S)-3-Hydroxyoctanoyl-CoA|C05266	910.221889	-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	269.3299893
(S)-3-Hydroxyoctanoyl-CoA|C05266	892.211289	-1	[M+H-H2O]+	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	269.9037042
(S)-3-Hydroxyoctanoyl-CoA|C05266	932.203889	-1	[M+Na]+	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	268.5735394
(S)-3-Hydroxyoctanoyl-CoA|C05266	927.248489	-1	[M+NH4]+	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	268.7494147
3-Oxooctanoyl-CoA|C05267	908.206239	-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	268.1418519
3-Oxooctanoyl-CoA|C05267	890.195639	-1	[M+H-H2O]+	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	268.6977172
3-Oxooctanoyl-CoA|C05267	930.188239	-1	[M+Na]+	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	267.406744
3-Oxooctanoyl-CoA|C05267	925.232839	-1	[M+NH4]+	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	267.577851
(S)-Hydroxyhexanoyl-CoA|C05268	882.1905889	-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	263.024814
(S)-Hydroxyhexanoyl-CoA|C05268	864.1799889	-1	[M+H-H2O]+	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	263.5496837
(S)-Hydroxyhexanoyl-CoA|C05268	904.1725889	-1	[M+Na]+	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	262.3243993
(S)-Hydroxyhexanoyl-CoA|C05268	899.2171889	-1	[M+NH4]+	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	262.4879868
3-Oxohexanoyl-CoA|C05269	880.1749388	-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	261.963989
3-Oxohexanoyl-CoA|C05269	862.1643388	-1	[M+H-H2O]+	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	262.4691098
3-Oxohexanoyl-CoA|C05269	902.1569388	-1	[M+Na]+	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	261.2872462
3-Oxohexanoyl-CoA|C05269	897.2015388	-1	[M+NH4]+	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	261.445539
Hexanoyl-CoA|C05270	866.1956743	-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	261.4285349
Hexanoyl-CoA|C05270	848.1850743	-1	[M+H-H2O]+	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	261.8960404
Hexanoyl-CoA|C05270	888.1776743	-1	[M+Na]+	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	260.7972321
Hexanoyl-CoA|C05270	883.2222743	-1	[M+NH4]+	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	260.9453276
trans-Hex-2-enoyl-CoA|C05271	864.1800242	-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	262.011431
trans-Hex-2-enoyl-CoA|C05271	846.1694242	-1	[M+H-H2O]+	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	262.442622
trans-Hex-2-enoyl-CoA|C05271	886.1620242	-1	[M+Na]+	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	261.4234476
trans-Hex-2-enoyl-CoA|C05271	881.2066242	-1	[M+NH4]+	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	261.5618744
trans-Hexadec-2-enoyl-CoA|C05272	1004.336525	-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	291.7523622
trans-Hexadec-2-enoyl-CoA|C05272	986.325925	-1	[M+H-H2O]+	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	292.3323209
trans-Hexadec-2-enoyl-CoA|C05272	1026.318525	-1	[M+Na]+	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	291.0007304
trans-Hexadec-2-enoyl-CoA|C05272	1021.363125	-1	[M+NH4]+	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	291.1743291
trans-Tetradec-2-enoyl-CoA|C05273	976.3052248	-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	285.6272458
trans-Tetradec-2-enoyl-CoA|C05273	958.2946248	-1	[M+H-H2O]+	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	286.2060506
trans-Tetradec-2-enoyl-CoA|C05273	998.2872248	-1	[M+Na]+	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	284.8735161
trans-Tetradec-2-enoyl-CoA|C05273	993.3318248	-1	[M+NH4]+	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	285.0479231
Decanoyl-CoA|C05274	922.2582746	-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	273.8231708
Decanoyl-CoA|C05274	904.2476746	-1	[M+H-H2O]+	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	274.3860196
Decanoyl-CoA|C05274	944.2402746	-1	[M+Na]+	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	273.0827427
Decanoyl-CoA|C05274	939.2848746	-1	[M+NH4]+	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	273.2547424
trans-Dec-2-enoyl-CoA|C05275	920.2426245	-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	273.6455903
trans-Dec-2-enoyl-CoA|C05275	902.2320245	-1	[M+H-H2O]+	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	274.1790707
trans-Dec-2-enoyl-CoA|C05275	942.2246245	-1	[M+Na]+	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	272.9399661
trans-Dec-2-enoyl-CoA|C05275	937.2692245	-1	[M+NH4]+	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	273.1042201
trans-Oct-2-enoyl-CoA|C05276	892.2113243	-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	267.7985987
trans-Oct-2-enoyl-CoA|C05276	874.2007243	-1	[M+H-H2O]+	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	268.2877906
trans-Oct-2-enoyl-CoA|C05276	914.1933243	-1	[M+Na]+	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	267.1434033
trans-Oct-2-enoyl-CoA|C05276	909.2379243	-1	[M+NH4]+	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	267.2966374
trans,cis-Lauro-2,6-dienoyl-CoA|C05279	946.2582746	-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	279.7163974
trans,cis-Lauro-2,6-dienoyl-CoA|C05279	928.2476746	-1	[M+H-H2O]+	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	280.2559465
trans,cis-Lauro-2,6-dienoyl-CoA|C05279	968.2402746	-1	[M+Na]+	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	279.0061646
trans,cis-Lauro-2,6-dienoyl-CoA|C05279	963.2848746	-1	[M+NH4]+	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	279.1711894
cis,cis-3,6-Dodecadienoyl-CoA|C05280	946.2582746	-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	279.8238857
cis,cis-3,6-Dodecadienoyl-CoA|C05280	928.2476746	-1	[M+H-H2O]+	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	280.3652431
cis,cis-3,6-Dodecadienoyl-CoA|C05280	968.2402746	-1	[M+Na]+	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	279.1114747
cis,cis-3,6-Dodecadienoyl-CoA|C05280	963.2848746	-1	[M+NH4]+	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	279.2769877
5-Methylbarbiturate|C05281	143.0451421	-1	[M+H]+	GOMAEJQBTWAPAN-UHFFFAOYSA-N	C5H6N2O3	CC1C(=O)NC(=O)NC1=O	Barbituric acid derivatives	130.2813895
5-Methylbarbiturate|C05281	125.0345421	-1	[M+H-H2O]+	GOMAEJQBTWAPAN-UHFFFAOYSA-N	C5H6N2O3	CC1C(=O)NC(=O)NC1=O	Barbituric acid derivatives	125.712682
5-Methylbarbiturate|C05281	165.0271421	-1	[M+Na]+	GOMAEJQBTWAPAN-UHFFFAOYSA-N	C5H6N2O3	CC1C(=O)NC(=O)NC1=O	Barbituric acid derivatives	135.7729143
5-Methylbarbiturate|C05281	160.0717421	-1	[M+NH4]+	GOMAEJQBTWAPAN-UHFFFAOYSA-N	C5H6N2O3	CC1C(=O)NC(=O)NC1=O	Barbituric acid derivatives	134.5431719
(5-L-Glutamyl)-L-glutamate|C05282	277.103051	-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	159.1238528
(5-L-Glutamyl)-L-glutamate|C05282	259.092451	-1	[M+H-H2O]+	OWQDWQKWSLFFFR-WDSKDSINSA-N	C10H16N2O7	C(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](C(=O)O)N	Dipeptides	156.1552527
(5-L-Glutamyl)-L-glutamate|C05282	299.085051	-1	[M+Na]+	OWQDWQKWSLFFFR-WDSKDSINSA-N	C10H16N2O7	C(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](C(=O)O)N	Dipeptides	162.6584437
(5-L-Glutamyl)-L-glutamate|C05282	294.129651	-1	[M+NH4]+	OWQDWQKWSLFFFR-WDSKDSINSA-N	C10H16N2O7	C(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](C(=O)O)N	Dipeptides	161.8701944
(5-L-Glutamyl)-L-glutamine|C05283	276.1190354	-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	158.9338699
(5-L-Glutamyl)-L-glutamine|C05283	258.1084354	-1	[M+H-H2O]+	JBFYFLXEJFQWMU-WDSKDSINSA-N	C10H17N3O6	C(CC(=O)N[C@@H](CCC(=O)N)C(=O)O)[C@@H](C(=O)O)N	Dipeptides	155.9648191
(5-L-Glutamyl)-L-glutamine|C05283	298.1010354	-1	[M+Na]+	JBFYFLXEJFQWMU-WDSKDSINSA-N	C10H17N3O6	C(CC(=O)N[C@@H](CCC(=O)N)C(=O)O)[C@@H](C(=O)O)N	Dipeptides	162.469108
(5-L-Glutamyl)-L-glutamine|C05283	293.1456354	-1	[M+NH4]+	JBFYFLXEJFQWMU-WDSKDSINSA-N	C10H17N3O6	C(CC(=O)N[C@@H](CCC(=O)N)C(=O)O)[C@@H](C(=O)O)N	Dipeptides	161.6807035
11beta-Hydroxyandrost-4-ene-3,17-dione|C05284	303.1954949	-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	175.9608107
11beta-Hydroxyandrost-4-ene-3,17-dione|C05284	285.1848949	-1	[M+H-H2O]+	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	172.8786483
11beta-Hydroxyandrost-4-ene-3,17-dione|C05284	325.1774949	-1	[M+Na]+	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	179.6326777
11beta-Hydroxyandrost-4-ene-3,17-dione|C05284	320.2220949	-1	[M+NH4]+	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	178.8136091
Adrenosterone|C05285	301.1798448	-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	173.9084456
Adrenosterone|C05285	283.1692448	-1	[M+H-H2O]+	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	170.7733192
Adrenosterone|C05285	323.1618448	-1	[M+Na]+	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	177.6449279
Adrenosterone|C05285	318.2064448	-1	[M+NH4]+	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	176.8112968
19-Hydroxyandrost-4-ene-3,17-dione|C05290	303.1954949	-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	174.8025272
19-Hydroxyandrost-4-ene-3,17-dione|C05290	285.1848949	-1	[M+H-H2O]+	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	171.7525157
19-Hydroxyandrost-4-ene-3,17-dione|C05290	325.1774949	-1	[M+Na]+	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	178.4347128
19-Hydroxyandrost-4-ene-3,17-dione|C05290	320.2220949	-1	[M+NH4]+	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	177.6246313
7alpha-Hydroxytestosterone|C05291	305.211145	-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	177.8302351
7alpha-Hydroxytestosterone|C05291	287.200545	-1	[M+H-H2O]+	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	174.7935429
7alpha-Hydroxytestosterone|C05291	327.193145	-1	[M+Na]+	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	181.4467105
7alpha-Hydroxytestosterone|C05291	322.237745	-1	[M+NH4]+	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	180.6401177
19-Hydroxytestosterone|C05294	305.211145	-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	176.4674272
19-Hydroxytestosterone|C05294	287.200545	-1	[M+H-H2O]+	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	173.4645974
19-Hydroxytestosterone|C05294	327.193145	-1	[M+Na]+	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	180.0420753
19-Hydroxytestosterone|C05294	322.237745	-1	[M+NH4]+	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	179.2449589
19-Oxotestosterone|C05295	303.1954949	-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	175.7046204
19-Oxotestosterone|C05295	285.1848949	-1	[M+H-H2O]+	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	172.6665889
19-Oxotestosterone|C05295	325.1774949	-1	[M+Na]+	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	179.3220634
19-Oxotestosterone|C05295	320.2220949	-1	[M+NH4]+	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	178.5153168
7alpha-Hydroxyandrost-4-ene-3,17-dione|C05296	303.1954949	-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	176.0354932
7alpha-Hydroxyandrost-4-ene-3,17-dione|C05296	285.1848949	-1	[M+H-H2O]+	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	172.9498731
7alpha-Hydroxyandrost-4-ene-3,17-dione|C05296	325.1774949	-1	[M+Na]+	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	179.7116394
7alpha-Hydroxyandrost-4-ene-3,17-dione|C05296	320.2220949	-1	[M+NH4]+	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	178.8916005
19-Oxoandrost-4-ene-3,17-dione|C05297	301.1798448	-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	174.0486452
19-Oxoandrost-4-ene-3,17-dione|C05297	283.1692448	-1	[M+H-H2O]+	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	170.9626686
19-Oxoandrost-4-ene-3,17-dione|C05297	323.1618448	-1	[M+Na]+	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	177.724556
19-Oxoandrost-4-ene-3,17-dione|C05297	318.2064448	-1	[M+NH4]+	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	176.9046348
2-Hydroxyestrone|C05298	287.1641947	-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	170.1833201
2-Hydroxyestrone|C05298	269.1535947	-1	[M+H-H2O]+	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	166.8530277
2-Hydroxyestrone|C05298	309.1461947	-1	[M+Na]+	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	174.1569598
2-Hydroxyestrone|C05298	304.1907947	-1	[M+NH4]+	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	173.2699716
2-Methoxyestrone|C05299	301.1798448	-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	173.8728319
2-Methoxyestrone|C05299	283.1692448	-1	[M+H-H2O]+	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	170.6492075
2-Methoxyestrone|C05299	323.1618448	-1	[M+Na]+	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	177.7164628
2-Methoxyestrone|C05299	318.2064448	-1	[M+NH4]+	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	176.8587619
16alpha-Hydroxyestrone|C05300	287.1641947	-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	170.5117526
16alpha-Hydroxyestrone|C05300	269.1535947	-1	[M+H-H2O]+	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	167.1820298
16alpha-Hydroxyestrone|C05300	309.1461947	-1	[M+Na]+	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	174.484566
16alpha-Hydroxyestrone|C05300	304.1907947	-1	[M+NH4]+	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	173.5977766
2-Hydroxyestradiol|C05301	289.1798448	-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	171.8331575
2-Hydroxyestradiol|C05301	271.1692448	-1	[M+H-H2O]+	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	168.5551095
2-Hydroxyestradiol|C05301	311.1618448	-1	[M+Na]+	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	175.7430774
2-Hydroxyestradiol|C05301	306.2064448	-1	[M+NH4]+	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	174.870448
2-Methoxy-17beta-estradiol|C05302	303.1954949	-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	175.5324503
2-Methoxy-17beta-estradiol|C05302	285.1848949	-1	[M+H-H2O]+	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	172.3620051
2-Methoxy-17beta-estradiol|C05302	325.1774949	-1	[M+Na]+	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	179.3112448
2-Methoxy-17beta-estradiol|C05302	320.2220949	-1	[M+NH4]+	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	178.4681522
Chlorophyll a|C05306	893.5426137	-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	294.538629
Chlorophyll a|C05306	875.5320137	-1	[M+H-H2O]+	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	294.1913589
Chlorophyll a|C05306	915.5246137	-1	[M+Na]+	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	294.9203708
Chlorophyll a|C05306	910.5692137	-1	[M+NH4]+	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	294.8383348
Chlorophyll b|C05307	907.5218782	-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	294.8776965
Chlorophyll b|C05307	889.5112782	-1	[M+H-H2O]+	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	294.5824159
Chlorophyll b|C05307	929.5038782	-1	[M+Na]+	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	295.1958608
Chlorophyll b|C05307	924.5484782	-1	[M+NH4]+	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	295.1281675
Linalyl diphosphate|C05308	315.0757264	-1	[M+H]+	UOJPTUWXHXNLDB-UHFFFAOYSA-N	C10H20O7P2	CC(=CCCC(C)(C=C)OP(=O)(O)OP(=O)(O)O)C	Isoprenoid phosphates	173.7216421
Linalyl diphosphate|C05308	297.0651264	-1	[M+H-H2O]+	UOJPTUWXHXNLDB-UHFFFAOYSA-N	C10H20O7P2	CC(=CCCC(C)(C=C)OP(=O)(O)OP(=O)(O)O)C	Isoprenoid phosphates	170.6725636
Linalyl diphosphate|C05308	337.0577264	-1	[M+Na]+	UOJPTUWXHXNLDB-UHFFFAOYSA-N	C10H20O7P2	CC(=CCCC(C)(C=C)OP(=O)(O)OP(=O)(O)O)C	Isoprenoid phosphates	177.3537222
Linalyl diphosphate|C05308	332.1023264	-1	[M+NH4]+	UOJPTUWXHXNLDB-UHFFFAOYSA-N	C10H20O7P2	CC(=CCCC(C)(C=C)OP(=O)(O)OP(=O)(O)O)C	Isoprenoid phosphates	176.5435647
3-Hexaprenyl-4-hydroxy-5-methoxybenzoate|C05313	577.4251607	-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	248.0984203
3-Hexaprenyl-4-hydroxy-5-methoxybenzoate|C05313	559.4145607	-1	[M+H-H2O]+	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	246.6489322
3-Hexaprenyl-4-hydroxy-5-methoxybenzoate|C05313	599.4071607	-1	[M+Na]+	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	249.8126708
3-Hexaprenyl-4-hydroxy-5-methoxybenzoate|C05313	594.4517607	-1	[M+NH4]+	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	249.4314985
N-Methyl-(R,S)-tetrahydrobenzylisoquinoline|C05314	238.1590498	-1	[M+H]+	VKRKVLLLTIHDEF-UHFFFAOYSA-N	C17H19N	CN1CCC2=CC=CC=C2C1CC3=CC=CC=C3	Benzylisoquinolines	156.646117
N-Methyl-(R,S)-tetrahydrobenzylisoquinoline|C05314	220.1484498	-1	[M+H-H2O]+	VKRKVLLLTIHDEF-UHFFFAOYSA-N	C17H19N	CN1CCC2=CC=CC=C2C1CC3=CC=CC=C3	Benzylisoquinolines	152.5601704
N-Methyl-(R,S)-tetrahydrobenzylisoquinoline|C05314	260.1410498	-1	[M+Na]+	VKRKVLLLTIHDEF-UHFFFAOYSA-N	C17H19N	CN1CCC2=CC=CC=C2C1CC3=CC=CC=C3	Benzylisoquinolines	161.5434912
N-Methyl-(R,S)-tetrahydrobenzylisoquinoline|C05314	255.1856498	-1	[M+NH4]+	VKRKVLLLTIHDEF-UHFFFAOYSA-N	C17H19N	CN1CCC2=CC=CC=C2C1CC3=CC=CC=C3	Benzylisoquinolines	160.4481445
Palmatine|C05315	353.1621834	-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	184.4030708
Palmatine|C05315	335.1515834	-1	[M+H-H2O]+	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	181.3336901
Palmatine|C05315	375.1441834	-1	[M+Na]+	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	188.0580845
Palmatine|C05315	370.1887834	-1	[M+NH4]+	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	187.2429312
Dihydromacarpine|C05316	394.1285375	-1	[M+H]+	RTVFIUBAXAZKSU-UHFFFAOYSA-N	C22H19NO6	CN1CC2=C3C(=CC(=C2C4=C1C5=CC6=C(C=C5C(=C4)OC)OCO6)OC)OCO3	Dihydrobenzophenanthridine alkaloids	191.7016797
Dihydromacarpine|C05316	376.1179375	-1	[M+H-H2O]+	RTVFIUBAXAZKSU-UHFFFAOYSA-N	C22H19NO6	CN1CC2=C3C(=CC(=C2C4=C1C5=CC6=C(C=C5C(=C4)OC)OCO6)OC)OCO3	Dihydrobenzophenanthridine alkaloids	188.7748656
Dihydromacarpine|C05316	416.1105375	-1	[M+Na]+	RTVFIUBAXAZKSU-UHFFFAOYSA-N	C22H19NO6	CN1CC2=C3C(=CC(=C2C4=C1C5=CC6=C(C=C5C(=C4)OC)OCO6)OC)OCO3	Dihydrobenzophenanthridine alkaloids	195.1812987
Dihydromacarpine|C05316	411.1551375	-1	[M+NH4]+	RTVFIUBAXAZKSU-UHFFFAOYSA-N	C22H19NO6	CN1CC2=C3C(=CC(=C2C4=C1C5=CC6=C(C=C5C(=C4)OC)OCO6)OC)OCO3	Dihydrobenzophenanthridine alkaloids	194.4058126
Nororientaline|C05317	316.1543583	-1	[M+H]+	WQTCGADWPORGNB-UHFFFAOYSA-N	C18H21NO4	COC1=C(C=C2C(NCCC2=C1)CC3=CC(=C(C=C3)O)OC)O	Benzylisoquinolines	176.8326051
Nororientaline|C05317	298.1437583	-1	[M+H-H2O]+	WQTCGADWPORGNB-UHFFFAOYSA-N	C18H21NO4	COC1=C(C=C2C(NCCC2=C1)CC3=CC(=C(C=C3)O)OC)O	Benzylisoquinolines	173.4513372
Nororientaline|C05317	338.1363583	-1	[M+Na]+	WQTCGADWPORGNB-UHFFFAOYSA-N	C18H21NO4	COC1=C(C=C2C(NCCC2=C1)CC3=CC(=C(C=C3)O)OC)O	Benzylisoquinolines	180.8666974
Nororientaline|C05317	333.1809583	-1	[M+NH4]+	WQTCGADWPORGNB-UHFFFAOYSA-N	C18H21NO4	COC1=C(C=C2C(NCCC2=C1)CC3=CC(=C(C=C3)O)OC)O	Benzylisoquinolines	179.9662493
cis-N-Methyl-(S)-7,8,13,14-tetrahydroprotoberberine|C05318	251.1668748	-1	[M+H]+	YXEKXCPIKGSIDD-OALUTQOASA-N	C18H20N	C[N@@+]12CCC3=CC=CC=C3[C@@H]1CC4=CC=CC=C4C2	Protoberberine alkaloids and derivatives	160.365757
cis-N-Methyl-(S)-7,8,13,14-tetrahydroprotoberberine|C05318	233.1562748	-1	[M+H-H2O]+	YXEKXCPIKGSIDD-OALUTQOASA-N	C18H20N	C[N@@+]12CCC3=CC=CC=C3[C@@H]1CC4=CC=CC=C4C2	Protoberberine alkaloids and derivatives	156.6169868
cis-N-Methyl-(S)-7,8,13,14-tetrahydroprotoberberine|C05318	273.1488748	-1	[M+Na]+	YXEKXCPIKGSIDD-OALUTQOASA-N	C18H20N	C[N@@+]12CCC3=CC=CC=C3[C@@H]1CC4=CC=CC=C4C2	Protoberberine alkaloids and derivatives	164.8522044
cis-N-Methyl-(S)-7,8,13,14-tetrahydroprotoberberine|C05318	268.1934748	-1	[M+NH4]+	YXEKXCPIKGSIDD-OALUTQOASA-N	C18H20N	C[N@@+]12CCC3=CC=CC=C3[C@@H]1CC4=CC=CC=C4C2	Protoberberine alkaloids and derivatives	163.8494277
7-O-Acetylsalutaridinol|C05322	372.1805731	-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	189.9036403
7-O-Acetylsalutaridinol|C05322	354.1699731	-1	[M+H-H2O]+	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	187.1650169
7-O-Acetylsalutaridinol|C05322	394.1625731	-1	[M+Na]+	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	193.1550626
7-O-Acetylsalutaridinol|C05322	389.2071731	-1	[M+NH4]+	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	192.4308737
Nicotianamine|C05324	304.1503356	-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	165.3373822
Nicotianamine|C05324	286.1397356	-1	[M+H-H2O]+	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	162.5755618
Nicotianamine|C05324	326.1323356	-1	[M+Na]+	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	168.6179399
Nicotianamine|C05324	321.1769356	-1	[M+NH4]+	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	167.8871102
Purine mononucleotide|C05325	333.0594855	-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	173.0884865
Purine mononucleotide|C05325	315.0488855	-1	[M+H-H2O]+	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	169.9816817
Purine mononucleotide|C05325	355.0414855	-1	[M+Na]+	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	176.7859888
Purine mononucleotide|C05325	350.0860855	-1	[M+NH4]+	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	175.9615663
Phenethylamine|C05332	122.0964494	-1	[M+H]+	BHHGXPLMPWCGHP-UHFFFAOYSA-N	C8H11N	C1=CC=C(C=C1)CCN	Phenethylamines	125.7577383
Phenethylamine|C05332	104.0858494	-1	[M+H-H2O]+	BHHGXPLMPWCGHP-UHFFFAOYSA-N	C8H11N	C1=CC=C(C=C1)CCN	Phenethylamines	120.9640749
Phenethylamine|C05332	144.0784494	-1	[M+Na]+	BHHGXPLMPWCGHP-UHFFFAOYSA-N	C8H11N	C1=CC=C(C=C1)CCN	Phenethylamines	131.5254664
Phenethylamine|C05332	139.1230494	-1	[M+NH4]+	BHHGXPLMPWCGHP-UHFFFAOYSA-N	C8H11N	C1=CC=C(C=C1)CCN	Phenethylamines	130.2333075
Isosakuranetin|C05334	287.0914237	-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	167.3269438
Isosakuranetin|C05334	269.0808237	-1	[M+H-H2O]+	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	163.5813501
Isosakuranetin|C05334	309.0734237	-1	[M+Na]+	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	171.8058245
Isosakuranetin|C05334	304.1180237	-1	[M+NH4]+	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	170.8051051
L-Selenomethionine|C05335	198.0028	-1	[M+H]+	RJFAYQIBOAGBLC-BYPYZUCNSA-N	C5H11NO2Se	C[Se]CC[C@@H](C(=O)O)N	Alpha amino acids	139.6358429
L-Selenomethionine|C05335	179.9922	-1	[M+H-H2O]+	RJFAYQIBOAGBLC-BYPYZUCNSA-N	C5H11NO2Se	C[Se]CC[C@@H](C(=O)O)N	Alpha amino acids	135.975051
L-Selenomethionine|C05335	219.9848	-1	[M+Na]+	RJFAYQIBOAGBLC-BYPYZUCNSA-N	C5H11NO2Se	C[Se]CC[C@@H](C(=O)O)N	Alpha amino acids	144.0186889
L-Selenomethionine|C05335	215.0294	-1	[M+NH4]+	RJFAYQIBOAGBLC-BYPYZUCNSA-N	C5H11NO2Se	C[Se]CC[C@@H](C(=O)O)N	Alpha amino acids	143.038908
Chenodeoxycholoyl-CoA|C05337	1142.404605	-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	306.5115117
Chenodeoxycholoyl-CoA|C05337	1124.394005	-1	[M+H-H2O]+	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	307.214356
Chenodeoxycholoyl-CoA|C05337	1164.386605	-1	[M+Na]+	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	305.6232081
Chenodeoxycholoyl-CoA|C05337	1159.431205	-1	[M+NH4]+	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	305.826342
4-Hydroxyphenylacetyl-CoA|C05338	902.1592887	-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	262.3946495
4-Hydroxyphenylacetyl-CoA|C05338	884.1486887	-1	[M+H-H2O]+	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	262.8668802
4-Hydroxyphenylacetyl-CoA|C05338	924.1412887	-1	[M+Na]+	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	261.7568651
4-Hydroxyphenylacetyl-CoA|C05338	919.1858887	-1	[M+NH4]+	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	261.9064887
Phosphinate|C05339	65.98654095	-1	[M+H]+	GFYXELHUDBJJEV-UHFFFAOYSA-O	H2O2P	O[PH+]=O	NA	126.1572133
Phosphinate|C05339	47.97594095	-1	[M+H-H2O]+	GFYXELHUDBJJEV-UHFFFAOYSA-O	H2O2P	O[PH+]=O	NA	121.7194989
Phosphinate|C05339	87.96854095	-1	[M+Na]+	GFYXELHUDBJJEV-UHFFFAOYSA-O	H2O2P	O[PH+]=O	NA	131.5024683
Phosphinate|C05339	83.01314095	-1	[M+NH4]+	GFYXELHUDBJJEV-UHFFFAOYSA-O	H2O2P	O[PH+]=O	NA	130.3043962
beta-Alanyl-L-arginine|C05340	246.1560896	-1	[M+H]+	DLRGFJGVZXSSTP-LURJTMIESA-N	C9H19N5O3	C(C[C@@H](C(=O)O)NC(=O)CCN)CN=C(N)N	Hybrid peptides	153.6856874
beta-Alanyl-L-arginine|C05340	228.1454896	-1	[M+H-H2O]+	DLRGFJGVZXSSTP-LURJTMIESA-N	C9H19N5O3	C(C[C@@H](C(=O)O)NC(=O)CCN)CN=C(N)N	Hybrid peptides	150.496285
beta-Alanyl-L-arginine|C05340	268.1380896	-1	[M+Na]+	DLRGFJGVZXSSTP-LURJTMIESA-N	C9H19N5O3	C(C[C@@H](C(=O)O)NC(=O)CCN)CN=C(N)N	Hybrid peptides	157.4908968
beta-Alanyl-L-arginine|C05340	263.1826896	-1	[M+NH4]+	DLRGFJGVZXSSTP-LURJTMIESA-N	C9H19N5O3	C(C[C@@H](C(=O)O)NC(=O)CCN)CN=C(N)N	Hybrid peptides	156.6415403
beta-Alanyl-L-lysine|C05341	218.1499416	-1	[M+H]+	PLDCWKCPEXNWJH-ZETCQYMHSA-N	C9H19N3O3	C(CCN)C[C@@H](C(=O)O)NC(=O)CCN	Hybrid peptides	147.9443971
beta-Alanyl-L-lysine|C05341	200.1393416	-1	[M+H-H2O]+	PLDCWKCPEXNWJH-ZETCQYMHSA-N	C9H19N3O3	C(CCN)C[C@@H](C(=O)O)NC(=O)CCN	Hybrid peptides	144.546761
beta-Alanyl-L-lysine|C05341	240.1319416	-1	[M+Na]+	PLDCWKCPEXNWJH-ZETCQYMHSA-N	C9H19N3O3	C(CCN)C[C@@H](C(=O)O)NC(=O)CCN	Hybrid peptides	152.0048864
beta-Alanyl-L-lysine|C05341	235.1765416	-1	[M+NH4]+	PLDCWKCPEXNWJH-ZETCQYMHSA-N	C9H19N3O3	C(CCN)C[C@@H](C(=O)O)NC(=O)CCN	Hybrid peptides	151.0978799
Psicofuranine|C05342	298.1146187	-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	167.8521143
Psicofuranine|C05342	280.1040187	-1	[M+H-H2O]+	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	164.4901666
Psicofuranine|C05342	320.0966187	-1	[M+Na]+	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	171.8620782
Psicofuranine|C05342	315.1412187	-1	[M+NH4]+	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	170.9671235
Allosamidine|C05346	623.2770524	-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	234.8947394
Allosamidine|C05346	605.2664524	-1	[M+H-H2O]+	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	234.1394213
Allosamidine|C05346	645.2590524	-1	[M+Na]+	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	235.7337359
Allosamidine|C05346	640.3036524	-1	[M+NH4]+	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	235.5525387
Ciprofloxacin|C05349	332.1405198	-1	[M+H]+	MYSWGUAQZAJSOK-UHFFFAOYSA-N	C17H18FN3O3	C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O	Quinoline carboxylic acids	175.6422806
Ciprofloxacin|C05349	314.1299198	-1	[M+H-H2O]+	MYSWGUAQZAJSOK-UHFFFAOYSA-N	C17H18FN3O3	C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O	Quinoline carboxylic acids	172.5640176
Ciprofloxacin|C05349	354.1225198	-1	[M+Na]+	MYSWGUAQZAJSOK-UHFFFAOYSA-N	C17H18FN3O3	C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O	Quinoline carboxylic acids	179.3063575
Ciprofloxacin|C05349	349.1671198	-1	[M+NH4]+	MYSWGUAQZAJSOK-UHFFFAOYSA-N	C17H18FN3O3	C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O	Quinoline carboxylic acids	178.4893341
2-Hydroxy-3-(4-hydroxyphenyl)propenoate|C05350	181.0495588	-1	[M+H]+	GQYBCIHRWMPOOF-YVMONPNESA-N	C9H8O4	C1=CC(=CC=C1/C=C(/C(=O)O)\O)O	Phenylpyruvic acid derivatives	138.5409771
2-Hydroxy-3-(4-hydroxyphenyl)propenoate|C05350	163.0389588	-1	[M+H-H2O]+	GQYBCIHRWMPOOF-YVMONPNESA-N	C9H8O4	C1=CC(=CC=C1/C=C(/C(=O)O)\O)O	Phenylpyruvic acid derivatives	134.247551
2-Hydroxy-3-(4-hydroxyphenyl)propenoate|C05350	203.0315588	-1	[M+Na]+	GQYBCIHRWMPOOF-YVMONPNESA-N	C9H8O4	C1=CC(=CC=C1/C=C(/C(=O)O)\O)O	Phenylpyruvic acid derivatives	143.6937495
2-Hydroxy-3-(4-hydroxyphenyl)propenoate|C05350	198.0761588	-1	[M+NH4]+	GQYBCIHRWMPOOF-YVMONPNESA-N	C9H8O4	C1=CC(=CC=C1/C=C(/C(=O)O)\O)O	Phenylpyruvic acid derivatives	142.5406293
TES|C05353	230.0693083	-1	[M+H]+	JOCBASBOOFNAJA-UHFFFAOYSA-N	C6H15NO6S	C(CS(=O)(=O)O)NC(CO)(CO)CO	Organosulfonic acids	146.9562679
TES|C05353	212.0587083	-1	[M+H-H2O]+	JOCBASBOOFNAJA-UHFFFAOYSA-N	C6H15NO6S	C(CS(=O)(=O)O)NC(CO)(CO)CO	Organosulfonic acids	143.5887723
TES|C05353	252.0513083	-1	[M+Na]+	JOCBASBOOFNAJA-UHFFFAOYSA-N	C6H15NO6S	C(CS(=O)(=O)O)NC(CO)(CO)CO	Organosulfonic acids	150.9792381
TES|C05353	247.0959083	-1	[M+NH4]+	JOCBASBOOFNAJA-UHFFFAOYSA-N	C6H15NO6S	C(CS(=O)(=O)O)NC(CO)(CO)CO	Organosulfonic acids	150.0807588
5(S)-HPETE|C05356	337.2373598	-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	190.5509021
5(S)-HPETE|C05356	319.2267598	-1	[M+H-H2O]+	JNUUNUQHXIOFDA-JGKLHWIESA-N	C20H32O4	CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](CCCC(=O)O)OO	Hydroperoxyeicosatetraenoic acids	187.7370008
5(S)-HPETE|C05356	359.2193598	-1	[M+Na]+	JNUUNUQHXIOFDA-JGKLHWIESA-N	C20H32O4	CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](CCCC(=O)O)OO	Hydroperoxyeicosatetraenoic acids	193.9006204
5(S)-HPETE|C05356	354.2639598	-1	[M+NH4]+	JNUUNUQHXIOFDA-JGKLHWIESA-N	C20H32O4	CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](CCCC(=O)O)OO	Hydroperoxyeicosatetraenoic acids	193.1536607
4-Carboxy-2-oxo-3-hexenedioate|C05364	203.0186526	-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	142.7619332
4-Carboxy-2-oxo-3-hexenedioate|C05364	185.0080526	-1	[M+H-H2O]+	POTZSFVTPSBXLW-IWQZZHSRSA-N	C7H6O7	C(/C(=C/C(=O)C(=O)O)/C(=O)O)C(=O)O	Tricarboxylic acids and derivatives	139.0250338
4-Carboxy-2-oxo-3-hexenedioate|C05364	225.0006526	-1	[M+Na]+	POTZSFVTPSBXLW-IWQZZHSRSA-N	C7H6O7	C(/C(=C/C(=O)C(=O)O)/C(=O)O)C(=O)O	Tricarboxylic acids and derivatives	147.2368241
4-Carboxy-2-oxo-3-hexenedioate|C05364	220.0452526	-1	[M+NH4]+	POTZSFVTPSBXLW-IWQZZHSRSA-N	C7H6O7	C(/C(=C/C(=O)C(=O)O)/C(=O)O)C(=O)O	Tricarboxylic acids and derivatives	146.2363756
(+)-Pinoresinol|C05366	359.1489386	-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	187.2914874
(+)-Pinoresinol|C05366	341.1383386	-1	[M+H-H2O]+	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	184.1545105
(+)-Pinoresinol|C05366	381.1309386	-1	[M+Na]+	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	191.0270207
(+)-Pinoresinol|C05366	376.1755386	-1	[M+NH4]+	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	190.1939071
Calyculin A|C05370	1009.550905	-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	327.0374059
Calyculin A|C05370	991.540305	-1	[M+H-H2O]+	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	326.7319265
Calyculin A|C05370	1031.532905	-1	[M+Na]+	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	327.3735159
Calyculin A|C05370	1026.577505	-1	[M+NH4]+	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	327.3012519
Microcystin LR|C05371	995.5560684	-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	319.8218398
Microcystin LR|C05371	977.5454684	-1	[M+H-H2O]+	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	319.8340446
Microcystin LR|C05371	1017.538068	-1	[M+Na]+	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	319.762062
Microcystin LR|C05371	1012.582668	-1	[M+NH4]+	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	319.7798141
Tautomycin|C05372	767.4576427	-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	267.5288635
Tautomycin|C05372	749.4470427	-1	[M+H-H2O]+	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	266.9227036
Tautomycin|C05372	789.4396427	-1	[M+Na]+	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	268.2126991
Tautomycin|C05372	784.4842427	-1	[M+NH4]+	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	268.063897
2-Hydroxy-2-hydropyrone-4,6-dicarboxylate|C05375	187.023738	-1	[M+H]+	MLOJGZHQNWCBAC-UHFFFAOYSA-N	C7H6O6	C1=C(C=C(OC1O)C(=O)O)C(=O)O	Pyrans	139.2891565
2-Hydroxy-2-hydropyrone-4,6-dicarboxylate|C05375	169.013138	-1	[M+H-H2O]+	MLOJGZHQNWCBAC-UHFFFAOYSA-N	C7H6O6	C1=C(C=C(OC1O)C(=O)O)C(=O)O	Pyrans	134.992239
2-Hydroxy-2-hydropyrone-4,6-dicarboxylate|C05375	209.005738	-1	[M+Na]+	MLOJGZHQNWCBAC-UHFFFAOYSA-N	C7H6O6	C1=C(C=C(OC1O)C(=O)O)C(=O)O	Pyrans	144.4457956
2-Hydroxy-2-hydropyrone-4,6-dicarboxylate|C05375	204.050338	-1	[M+NH4]+	MLOJGZHQNWCBAC-UHFFFAOYSA-N	C7H6O6	C1=C(C=C(OC1O)C(=O)O)C(=O)O	Pyrans	143.2918413
Biochanin A-beta-D-glucoside|C05376	447.1285971	-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	204.4161149
Biochanin A-beta-D-glucoside|C05376	429.1179971	-1	[M+H-H2O]+	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	202.0658304
Biochanin A-beta-D-glucoside|C05376	469.1105971	-1	[M+Na]+	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	207.1911041
Biochanin A-beta-D-glucoside|C05376	464.1551971	-1	[M+NH4]+	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	206.5745412
Menadione|C05377	173.0597296	-1	[M+H]+	MJVAVZPDRWSRRC-UHFFFAOYSA-N	C11H8O2	CC1=CC(=O)C2=CC=CC=C2C1=O	Naphthoquinones	134.5765156
Menadione|C05377	155.0491296	-1	[M+H-H2O]+	MJVAVZPDRWSRRC-UHFFFAOYSA-N	C11H8O2	CC1=CC(=O)C2=CC=CC=C2C1=O	Naphthoquinones	129.9966155
Menadione|C05377	195.0417296	-1	[M+Na]+	MJVAVZPDRWSRRC-UHFFFAOYSA-N	C11H8O2	CC1=CC(=O)C2=CC=CC=C2C1=O	Naphthoquinones	140.0795921
Menadione|C05377	190.0863296	-1	[M+NH4]+	MJVAVZPDRWSRRC-UHFFFAOYSA-N	C11H8O2	CC1=CC(=O)C2=CC=CC=C2C1=O	Naphthoquinones	138.8474455
Oxalosuccinate|C05379	191.0186526	-1	[M+H]+	UFSCUAXLTRFIDC-UHFFFAOYSA-N	C6H6O7	C(C(C(=O)C(=O)O)C(=O)O)C(=O)O	Tricarboxylic acids and derivatives	140.366587
Oxalosuccinate|C05379	173.0080526	-1	[M+H-H2O]+	UFSCUAXLTRFIDC-UHFFFAOYSA-N	C6H6O7	C(C(C(=O)C(=O)O)C(=O)O)C(=O)O	Tricarboxylic acids and derivatives	136.5803756
Oxalosuccinate|C05379	213.0006526	-1	[M+Na]+	UFSCUAXLTRFIDC-UHFFFAOYSA-N	C6H6O7	C(C(C(=O)C(=O)O)C(=O)O)C(=O)O	Tricarboxylic acids and derivatives	144.9023158
Oxalosuccinate|C05379	208.0452526	-1	[M+NH4]+	UFSCUAXLTRFIDC-UHFFFAOYSA-N	C6H6O7	C(C(C(=O)C(=O)O)C(=O)O)C(=O)O	Tricarboxylic acids and derivatives	143.8880919
Nicotinurate|C05380	181.0607922	-1	[M+H]+	ZBSGKPYXQINNGF-UHFFFAOYSA-N	C8H8N2O3	C1=CC(=CN=C1)C(=O)NCC(=O)O	N-acyl-alpha amino acids	138.1539419
Nicotinurate|C05380	163.0501922	-1	[M+H-H2O]+	ZBSGKPYXQINNGF-UHFFFAOYSA-N	C8H8N2O3	C1=CC(=CN=C1)C(=O)NCC(=O)O	N-acyl-alpha amino acids	133.947106
Nicotinurate|C05380	203.0427922	-1	[M+Na]+	ZBSGKPYXQINNGF-UHFFFAOYSA-N	C8H8N2O3	C1=CC(=CN=C1)C(=O)NCC(=O)O	N-acyl-alpha amino acids	143.2010913
Nicotinurate|C05380	198.0873922	-1	[M+NH4]+	ZBSGKPYXQINNGF-UHFFFAOYSA-N	C8H8N2O3	C1=CC(=CN=C1)C(=O)NCC(=O)O	N-acyl-alpha amino acids	142.0717743
3-Carboxy-1-hydroxypropyl-ThPP|C05381	528.0839625	-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	208.4208026
3-Carboxy-1-hydroxypropyl-ThPP|C05381	510.0733625	-1	[M+H-H2O]+	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	206.959653
3-Carboxy-1-hydroxypropyl-ThPP|C05381	550.0659625	-1	[M+Na]+	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	210.1149061
3-Carboxy-1-hydroxypropyl-ThPP|C05381	545.1105625	-1	[M+NH4]+	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	209.7415713
Sedoheptulose 7-phosphate|C05382	291.0475834	-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	160.7914922
Sedoheptulose 7-phosphate|C05382	273.0369834	-1	[M+H-H2O]+	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	157.6743033
Sedoheptulose 7-phosphate|C05382	313.0295834	-1	[M+Na]+	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	164.5060988
Sedoheptulose 7-phosphate|C05382	308.0741834	-1	[M+NH4]+	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	163.6773989
3-Keto-beta-D-galactose|C05394	179.0550381	-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	139.1408403
3-Keto-beta-D-galactose|C05394	161.0444381	-1	[M+H-H2O]+	APIQNBNBIICCON-FKMSRSAHSA-N	C6H10O6	C([C@@H]1[C@@H](C(=O)[C@H]([C@@H](O1)O)O)O)O	Hexoses	134.8148741
3-Keto-beta-D-galactose|C05394	201.0370381	-1	[M+Na]+	APIQNBNBIICCON-FKMSRSAHSA-N	C6H10O6	C([C@@H]1[C@@H](C(=O)[C@H]([C@@H](O1)O)O)O)O	Hexoses	144.3331471
3-Keto-beta-D-galactose|C05394	196.0816381	-1	[M+NH4]+	APIQNBNBIICCON-FKMSRSAHSA-N	C6H10O6	C([C@@H]1[C@@H](C(=O)[C@H]([C@@H](O1)O)O)O)O	Hexoses	143.1711329
Melibiitol|C05399	345.1391618	-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	176.0713035
Melibiitol|C05399	327.1285618	-1	[M+H-H2O]+	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	173.3900395
Melibiitol|C05399	367.1211618	-1	[M+Na]+	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	179.2515877
Melibiitol|C05399	362.1657618	-1	[M+NH4]+	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	178.5435454
3-beta-D-Galactosyl-sn-glycerol|C05401	255.1074677	-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	157.0904592
3-beta-D-Galactosyl-sn-glycerol|C05401	237.0968677	-1	[M+H-H2O]+	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	153.5819906
3-beta-D-Galactosyl-sn-glycerol|C05401	277.0894677	-1	[M+Na]+	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	161.2814855
3-beta-D-Galactosyl-sn-glycerol|C05401	272.1340677	-1	[M+NH4]+	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	160.3455058
3-Ketolactose|C05403	341.1078616	-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	176.5050356
3-Ketolactose|C05403	323.0972616	-1	[M+H-H2O]+	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	173.4987394
3-Ketolactose|C05403	363.0898616	-1	[M+Na]+	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	180.0799952
3-Ketolactose|C05403	358.1344616	-1	[M+NH4]+	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	179.2831824
5-Hydroxy-2,4-dioxopentanoate|C05406	147.0288233	-1	[M+H]+	PHPQIPPBBQUFII-UHFFFAOYSA-N	C5H6O5	C(C(=O)CO)C(=O)C(=O)O	3-Acylpyruvic acids	131.8742173
5-Hydroxy-2,4-dioxopentanoate|C05406	129.0182233	-1	[M+H-H2O]+	PHPQIPPBBQUFII-UHFFFAOYSA-N	C5H6O5	C(C(=O)CO)C(=O)C(=O)O	3-Acylpyruvic acids	127.8010089
5-Hydroxy-2,4-dioxopentanoate|C05406	169.0108233	-1	[M+Na]+	PHPQIPPBBQUFII-UHFFFAOYSA-N	C5H6O5	C(C(=O)CO)C(=O)C(=O)O	3-Acylpyruvic acids	136.7632259
5-Hydroxy-2,4-dioxopentanoate|C05406	164.0554233	-1	[M+NH4]+	PHPQIPPBBQUFII-UHFFFAOYSA-N	C5H6O5	C(C(=O)CO)C(=O)C(=O)O	3-Acylpyruvic acids	135.6690834
all-trans-Phytoene|C05413	545.5081026	-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	244.3505299
all-trans-Phytoene|C05413	527.4975026	-1	[M+H-H2O]+	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	242.8816824
all-trans-Phytoene|C05413	567.4901026	-1	[M+Na]+	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	246.1031202
all-trans-Phytoene|C05413	562.5347026	-1	[M+NH4]+	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	245.7118984
all-trans-Phytofluene|C05414	543.4924525	-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	242.5995389
all-trans-Phytofluene|C05414	525.4818525	-1	[M+H-H2O]+	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	241.0807505
all-trans-Phytofluene|C05414	565.4744525	-1	[M+Na]+	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	244.4128583
all-trans-Phytofluene|C05414	560.5190525	-1	[M+NH4]+	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	244.0079689
5-Cholestene|C05416	371.3672518	-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	200.2036656
5-Cholestene|C05416	353.3566518	-1	[M+H-H2O]+	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	197.9275033
5-Cholestene|C05416	393.3492518	-1	[M+Na]+	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	202.9029928
5-Cholestene|C05416	388.3938518	-1	[M+NH4]+	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	202.3020694
5,6beta-Epoxy-5beta-cholestane|C05417	387.3621665	-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	203.2691587
5,6beta-Epoxy-5beta-cholestane|C05417	369.3515665	-1	[M+H-H2O]+	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	201.1385508
5,6beta-Epoxy-5beta-cholestane|C05417	409.3441665	-1	[M+Na]+	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	205.7905908
5,6beta-Epoxy-5beta-cholestane|C05417	404.3887665	-1	[M+NH4]+	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	205.2297899
Cholesterol-5beta,6beta-epoxide|C05418	403.3570811	-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	206.9843658
Cholesterol-5beta,6beta-epoxide|C05418	385.3464811	-1	[M+H-H2O]+	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	204.9627322
Cholesterol-5beta,6beta-epoxide|C05418	425.3390811	-1	[M+Na]+	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	209.3723901
Cholesterol-5beta,6beta-epoxide|C05418	420.3836811	-1	[M+NH4]+	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	208.841699
Dehydroascorbate|C05422	175.023738	-1	[M+H]+	SBJKKFFYIZUCET-JLAZNSOCSA-N	C6H6O6	C([C@@H]([C@@H]1C(=O)C(=O)C(=O)O1)O)O	Gamma butyrolactones	136.5883368
Dehydroascorbate|C05422	157.013138	-1	[M+H-H2O]+	SBJKKFFYIZUCET-JLAZNSOCSA-N	C6H6O6	C([C@@H]([C@@H]1C(=O)C(=O)C(=O)O1)O)O	Gamma butyrolactones	132.284121
Dehydroascorbate|C05422	197.005738	-1	[M+Na]+	SBJKKFFYIZUCET-JLAZNSOCSA-N	C6H6O6	C([C@@H]([C@@H]1C(=O)C(=O)C(=O)O1)O)O	Gamma butyrolactones	141.7547912
Dehydroascorbate|C05422	192.050338	-1	[M+NH4]+	SBJKKFFYIZUCET-JLAZNSOCSA-N	C6H6O6	C([C@@H]([C@@H]1C(=O)C(=O)C(=O)O1)O)O	Gamma butyrolactones	140.5985383
5alpha-Cholestan-5alpha,6beta-diol|C05424	405.3727312	-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	205.3690335
5alpha-Cholestan-5alpha,6beta-diol|C05424	387.3621312	-1	[M+H-H2O]+	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	203.3431507
5alpha-Cholestan-5alpha,6beta-diol|C05424	427.3547312	-1	[M+Na]+	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	207.7628785
5alpha-Cholestan-5alpha,6beta-diol|C05424	422.3993312	-1	[M+NH4]+	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	207.2308143
3beta,5alpha,6beta-Cholestanetriol|C05425	421.3676458	-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	209.1003519
3beta,5alpha,6beta-Cholestanetriol|C05425	403.3570458	-1	[M+H-H2O]+	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	207.1804487
3beta,5alpha,6beta-Cholestanetriol|C05425	443.3496458	-1	[M+Na]+	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	211.3644958
3beta,5alpha,6beta-Cholestanetriol|C05425	438.3942458	-1	[M+NH4]+	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	210.8617009
Phytyl diphosphate|C05427	457.2478773	-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	218.095164
Phytyl diphosphate|C05427	439.2372773	-1	[M+H-H2O]+	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	216.1949441
Phytyl diphosphate|C05427	479.2298773	-1	[M+Na]+	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	220.3345729
Phytyl diphosphate|C05427	474.2744773	-1	[M+NH4]+	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	219.8374199
all-trans-zeta-Carotene|C05430	541.4768024	-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	240.7928675
all-trans-zeta-Carotene|C05430	523.4662024	-1	[M+H-H2O]+	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	239.2255405
all-trans-zeta-Carotene|C05430	563.4588024	-1	[M+Na]+	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	242.6652613
all-trans-zeta-Carotene|C05430	558.5034024	-1	[M+NH4]+	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	242.2470719
all-trans-Neurosporene|C05431	539.4611523	-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	238.9304578
all-trans-Neurosporene|C05431	521.4505523	-1	[M+H-H2O]+	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	237.3161885
all-trans-Neurosporene|C05431	561.4431523	-1	[M+Na]+	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	240.860036
all-trans-Neurosporene|C05431	556.4877523	-1	[M+NH4]+	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	240.4289669
Lycopene|C05432	537.4455022	-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	237.0128575
Lycopene|C05432	519.4349022	-1	[M+H-H2O]+	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	235.3534331
Lycopene|C05432	559.4275022	-1	[M+Na]+	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	238.9974985
Lycopene|C05432	554.4721022	-1	[M+NH4]+	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	238.5540224
alpha-Carotene|C05433	537.4455022	-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	250.1041641
alpha-Carotene|C05433	519.4349022	-1	[M+H-H2O]+	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	248.2930904
alpha-Carotene|C05433	559.4275022	-1	[M+Na]+	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	252.264419
alpha-Carotene|C05433	554.4721022	-1	[M+NH4]+	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	251.7822643
beta-Zeacarotene|C05434	539.4611523	-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	247.2147302
beta-Zeacarotene|C05434	521.4505523	-1	[M+H-H2O]+	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	245.6082171
beta-Zeacarotene|C05434	561.4431523	-1	[M+Na]+	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	249.1298514
beta-Zeacarotene|C05434	556.4877523	-1	[M+NH4]+	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	248.7025187
gamma-Carotene|C05435	537.4455022	-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	245.6504256
gamma-Carotene|C05435	519.4349022	-1	[M+H-H2O]+	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	243.988059
gamma-Carotene|C05435	559.4275022	-1	[M+Na]+	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	247.6334665
gamma-Carotene|C05435	554.4721022	-1	[M+NH4]+	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	247.1908479
Zymosterol|C05437	385.3465164	-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	204.4411662
Zymosterol|C05437	367.3359164	-1	[M+H-H2O]+	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	202.2192454
Zymosterol|C05437	407.3285164	-1	[M+Na]+	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	207.0731632
Zymosterol|C05437	402.3731164	-1	[M+NH4]+	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	206.4875243
Ergosta-5,7,22,24(28)-tetraen-3beta-ol|C05440	395.3308663	-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	204.8026442
Ergosta-5,7,22,24(28)-tetraen-3beta-ol|C05440	377.3202663	-1	[M+H-H2O]+	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	202.5149514
Ergosta-5,7,22,24(28)-tetraen-3beta-ol|C05440	417.3128663	-1	[M+Na]+	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	207.5146565
Ergosta-5,7,22,24(28)-tetraen-3beta-ol|C05440	412.3574663	-1	[M+NH4]+	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	206.9110053
Vitamin D2|C05441	397.3465164	-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	205.2858078
Vitamin D2|C05441	379.3359164	-1	[M+H-H2O]+	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	202.9498176
Vitamin D2|C05441	419.3285164	-1	[M+Na]+	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	208.0569267
Vitamin D2|C05441	414.3731164	-1	[M+NH4]+	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	207.4399366
Stigmasterol|C05442	413.3778165	-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	208.7709824
Stigmasterol|C05442	395.3672165	-1	[M+H-H2O]+	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	206.7313757
Stigmasterol|C05442	435.3598165	-1	[M+Na]+	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	211.183524
Stigmasterol|C05442	430.4044165	-1	[M+NH4]+	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	210.6470581
Vitamin D3|C05443	385.3465164	-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	203.6882057
Vitamin D3|C05443	367.3359164	-1	[M+H-H2O]+	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	201.3556012
Vitamin D3|C05443	407.3285164	-1	[M+Na]+	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	206.4548492
Vitamin D3|C05443	402.3731164	-1	[M+NH4]+	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	205.8389016
3alpha,7alpha,26-Trihydroxy-5beta-cholestane|C05444	421.3676458	-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	209.5869529
3alpha,7alpha,26-Trihydroxy-5beta-cholestane|C05444	403.3570458	-1	[M+H-H2O]+	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	207.6725396
3alpha,7alpha,26-Trihydroxy-5beta-cholestane|C05444	443.3496458	-1	[M+Na]+	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	211.8434843
3alpha,7alpha,26-Trihydroxy-5beta-cholestane|C05444	438.3942458	-1	[M+NH4]+	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	211.3424928
3alpha,7alpha-Dihydroxy-5beta-cholestan-26-al|C05445	419.3519957	-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	209.7486765
3alpha,7alpha-Dihydroxy-5beta-cholestan-26-al|C05445	401.3413957	-1	[M+H-H2O]+	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	207.8025934
3alpha,7alpha-Dihydroxy-5beta-cholestan-26-al|C05445	441.3339957	-1	[M+Na]+	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	212.0433986
3alpha,7alpha-Dihydroxy-5beta-cholestan-26-al|C05445	436.3785957	-1	[M+NH4]+	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	211.533843
3alpha,7alpha,12alpha,26-Tetrahydroxy-5beta-cholestane|C05446	437.3625604	-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	212.0050321
3alpha,7alpha,12alpha,26-Tetrahydroxy-5beta-cholestane|C05446	419.3519604	-1	[M+H-H2O]+	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	210.170971
3alpha,7alpha,12alpha,26-Tetrahydroxy-5beta-cholestane|C05446	459.3445604	-1	[M+Na]+	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	214.1626262
3alpha,7alpha,12alpha,26-Tetrahydroxy-5beta-cholestane|C05446	454.3891604	-1	[M+NH4]+	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	213.6840188
(24E)-3alpha,7alpha-Dihydroxy-5beta-cholest-24-enoyl-CoA|C05447	1182.435905	-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	320.5967011
(24E)-3alpha,7alpha-Dihydroxy-5beta-cholest-24-enoyl-CoA|C05447	1164.425305	-1	[M+H-H2O]+	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	321.157014
(24E)-3alpha,7alpha-Dihydroxy-5beta-cholest-24-enoyl-CoA|C05447	1204.417905	-1	[M+Na]+	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	319.8851002
(24E)-3alpha,7alpha-Dihydroxy-5beta-cholest-24-enoyl-CoA|C05447	1199.462505	-1	[M+NH4]+	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	320.048142
(24R,25R)-3alpha,7alpha,24-Trihydroxy-5beta-cholestanoyl-CoA|C05448	1200.446469	-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	320.5218313
(24R,25R)-3alpha,7alpha,24-Trihydroxy-5beta-cholestanoyl-CoA|C05448	1182.435869	-1	[M+H-H2O]+	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	321.1341539
(24R,25R)-3alpha,7alpha,24-Trihydroxy-5beta-cholestanoyl-CoA|C05448	1222.428469	-1	[M+Na]+	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	319.7478731
(24R,25R)-3alpha,7alpha,24-Trihydroxy-5beta-cholestanoyl-CoA|C05448	1217.473069	-1	[M+NH4]+	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	319.9248638
3alpha,7alpha-Dihydroxy-5beta-24-oxocholestanoyl-CoA|C05449	1198.430819	-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	319.8242732
3alpha,7alpha-Dihydroxy-5beta-24-oxocholestanoyl-CoA|C05449	1180.420219	-1	[M+H-H2O]+	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	320.4313986
3alpha,7alpha-Dihydroxy-5beta-24-oxocholestanoyl-CoA|C05449	1220.412819	-1	[M+Na]+	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	319.0562859
3alpha,7alpha-Dihydroxy-5beta-24-oxocholestanoyl-CoA|C05449	1215.457419	-1	[M+NH4]+	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	319.2319663
7alpha-Hydroxy-5beta-cholestan-3-one|C05451	403.3570811	-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	205.8861727
7alpha-Hydroxy-5beta-cholestan-3-one|C05451	385.3464811	-1	[M+H-H2O]+	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	203.8279758
7alpha-Hydroxy-5beta-cholestan-3-one|C05451	425.3390811	-1	[M+Na]+	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	208.3184853
7alpha-Hydroxy-5beta-cholestan-3-one|C05451	420.3836811	-1	[M+NH4]+	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	207.7778433
3alpha,7alpha-Dihydroxy-5beta-cholestane|C05452	405.3727312	-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	207.3832629
3alpha,7alpha-Dihydroxy-5beta-cholestane|C05452	387.3621312	-1	[M+H-H2O]+	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	205.3705834
3alpha,7alpha-Dihydroxy-5beta-cholestane|C05452	427.3547312	-1	[M+Na]+	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	209.7602885
3alpha,7alpha-Dihydroxy-5beta-cholestane|C05452	422.3993312	-1	[M+NH4]+	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	209.2320833
7alpha,12alpha-Dihydroxy-5beta-cholestan-3-one|C05453	419.3519957	-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	208.1540211
7alpha,12alpha-Dihydroxy-5beta-cholestan-3-one|C05453	401.3413957	-1	[M+H-H2O]+	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	206.1787728
7alpha,12alpha-Dihydroxy-5beta-cholestan-3-one|C05453	441.3339957	-1	[M+Na]+	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	210.4840557
7alpha,12alpha-Dihydroxy-5beta-cholestan-3-one|C05453	436.3785957	-1	[M+NH4]+	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	209.9665673
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestane|C05454	421.3676458	-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	209.59298
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestane|C05454	403.3570458	-1	[M+H-H2O]+	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	207.6620363
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestane|C05454	443.3496458	-1	[M+Na]+	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	211.8692203
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestane|C05454	438.3942458	-1	[M+NH4]+	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	211.363831
7alpha-Hydroxycholest-4-en-3-one|C05455	401.341431	-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	205.2323783
7alpha-Hydroxycholest-4-en-3-one|C05455	383.330831	-1	[M+H-H2O]+	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	203.1042783
7alpha-Hydroxycholest-4-en-3-one|C05455	423.323431	-1	[M+Na]+	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	207.7493802
7alpha-Hydroxycholest-4-en-3-one|C05455	418.368031	-1	[M+NH4]+	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	207.1897084
(24E)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholest-24-enoyl-CoA|C05460	1198.430819	-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	319.9329924
(24E)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholest-24-enoyl-CoA|C05460	1180.420219	-1	[M+H-H2O]+	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	320.5432339
(24E)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholest-24-enoyl-CoA|C05460	1220.412819	-1	[M+Na]+	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	319.1609321
(24E)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholest-24-enoyl-CoA|C05460	1215.457419	-1	[M+NH4]+	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	319.3375563
Taurodeoxycholate|C05463	500.3040595	-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	219.0470854
Taurodeoxycholate|C05463	482.2934595	-1	[M+H-H2O]+	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	217.6119515
Taurodeoxycholate|C05463	522.2860595	-1	[M+Na]+	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	220.717565
Taurodeoxycholate|C05463	517.3306595	-1	[M+NH4]+	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	220.3487775
Glycodeoxycholate|C05464	450.3214238	-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	212.1441984
Glycodeoxycholate|C05464	432.3108238	-1	[M+H-H2O]+	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	210.3901285
Glycodeoxycholate|C05464	472.3034238	-1	[M+Na]+	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	214.2018519
Glycodeoxycholate|C05464	467.3480238	-1	[M+NH4]+	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	213.7459934
Taurochenodeoxycholate|C05465	500.3040595	-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	219.2684605
Taurochenodeoxycholate|C05465	482.2934595	-1	[M+H-H2O]+	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	217.8346033
Taurochenodeoxycholate|C05465	522.2860595	-1	[M+Na]+	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	220.9375868
Taurochenodeoxycholate|C05465	517.3306595	-1	[M+NH4]+	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	220.5690848
Glycochenodeoxycholate|C05466	450.3214238	-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	212.3568264
Glycochenodeoxycholate|C05466	432.3108238	-1	[M+H-H2O]+	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	210.6046387
Glycochenodeoxycholate|C05466	472.3034238	-1	[M+Na]+	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	214.4123915
Glycochenodeoxycholate|C05466	467.3480238	-1	[M+NH4]+	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	213.9569837
5beta-Cyprinolsulfate|C05468	533.3142899	-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	224.6197822
5beta-Cyprinolsulfate|C05468	515.3036899	-1	[M+H-H2O]+	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	223.3198815
5beta-Cyprinolsulfate|C05468	555.2962899	-1	[M+Na]+	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	226.1269167
5beta-Cyprinolsulfate|C05468	550.3408899	-1	[M+NH4]+	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	225.7947838
Tetrahydrocortisone|C05470	365.2322744	-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	189.8094156
Tetrahydrocortisone|C05470	347.2216744	-1	[M+H-H2O]+	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	187.2572441
Tetrahydrocortisone|C05470	387.2142744	-1	[M+Na]+	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	192.8351744
Tetrahydrocortisone|C05470	382.2588744	-1	[M+NH4]+	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	192.1616711
11beta,17alpha,21-Trihydroxy-5beta-pregnane-3,20-dione|C05471	365.2322744	-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	189.9709878
11beta,17alpha,21-Trihydroxy-5beta-pregnane-3,20-dione|C05471	347.2216744	-1	[M+H-H2O]+	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	187.4265985
11beta,17alpha,21-Trihydroxy-5beta-pregnane-3,20-dione|C05471	387.2142744	-1	[M+Na]+	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	192.987289
11beta,17alpha,21-Trihydroxy-5beta-pregnane-3,20-dione|C05471	382.2588744	-1	[M+NH4]+	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	192.3159137
Urocortisol|C05472	367.2479245	-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	191.6627851
Urocortisol|C05472	349.2373245	-1	[M+H-H2O]+	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	189.161631
Urocortisol|C05472	389.2299245	-1	[M+Na]+	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	194.6264348
Urocortisol|C05472	384.2745245	-1	[M+NH4]+	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	193.9669164
11beta,21-Dihydroxy-3,20-oxo-5beta-pregnan-18-al|C05473	363.2166243	-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	188.7951036
11beta,21-Dihydroxy-3,20-oxo-5beta-pregnan-18-al|C05473	345.2060243	-1	[M+H-H2O]+	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	186.2388592
11beta,21-Dihydroxy-3,20-oxo-5beta-pregnan-18-al|C05473	385.1986243	-1	[M+Na]+	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	191.8248588
11beta,21-Dihydroxy-3,20-oxo-5beta-pregnan-18-al|C05473	380.2432243	-1	[M+NH4]+	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	191.1505484
3alpha,11beta,21-Trihydroxy-20-oxo-5beta-pregnan-18-al|C05474	365.2322744	-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	190.3732796
3alpha,11beta,21-Trihydroxy-20-oxo-5beta-pregnan-18-al|C05474	347.2216744	-1	[M+H-H2O]+	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	187.8593016
3alpha,11beta,21-Trihydroxy-20-oxo-5beta-pregnan-18-al|C05474	387.2142744	-1	[M+Na]+	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	193.3515671
3alpha,11beta,21-Trihydroxy-20-oxo-5beta-pregnan-18-al|C05474	382.2588744	-1	[M+NH4]+	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	192.6888467
11beta,21-Dihydroxy-5beta-pregnane-3,20-dione|C05475	349.2373598	-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	187.4923268
11beta,21-Dihydroxy-5beta-pregnane-3,20-dione|C05475	331.2267598	-1	[M+H-H2O]+	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	184.8436725
11beta,21-Dihydroxy-5beta-pregnane-3,20-dione|C05475	371.2193598	-1	[M+Na]+	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	190.6359857
11beta,21-Dihydroxy-5beta-pregnane-3,20-dione|C05475	366.2639598	-1	[M+NH4]+	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	189.9358935
Tetrahydrocorticosterone|C05476	351.2530098	-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	189.1901508
Tetrahydrocorticosterone|C05476	333.2424098	-1	[M+H-H2O]+	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	186.5858949
Tetrahydrocorticosterone|C05476	373.2350098	-1	[M+Na]+	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	192.279731
Tetrahydrocorticosterone|C05476	368.2796098	-1	[M+NH4]+	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	191.5918182
21-Hydroxy-5beta-pregnane-3,11,20-trione|C05477	347.2217097	-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	185.6055986
21-Hydroxy-5beta-pregnane-3,11,20-trione|C05477	329.2111097	-1	[M+H-H2O]+	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	182.9052702
21-Hydroxy-5beta-pregnane-3,11,20-trione|C05477	369.2037097	-1	[M+Na]+	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	188.8121995
21-Hydroxy-5beta-pregnane-3,11,20-trione|C05477	364.2483097	-1	[M+NH4]+	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	188.0979316
3alpha,21-Dihydroxy-5beta-pregnane-11,20-dione|C05478	349.2373598	-1	[M+H]+	XWYBFXIUISNTQG-LWBRKPSMSA-N	C21H32O4	CC12CC[C@H](CC1CCC3C2C(=O)CC4(C3CCC4C(=O)CO)C)O	21-hydroxysteroids	187.2955816
3alpha,21-Dihydroxy-5beta-pregnane-11,20-dione|C05478	331.2267598	-1	[M+H-H2O]+	XWYBFXIUISNTQG-LWBRKPSMSA-N	C21H32O4	CC12CC[C@H](CC1CCC3C2C(=O)CC4(C3CCC4C(=O)CO)C)O	21-hydroxysteroids	184.6396748
3alpha,21-Dihydroxy-5beta-pregnane-11,20-dione|C05478	371.2193598	-1	[M+Na]+	XWYBFXIUISNTQG-LWBRKPSMSA-N	C21H32O4	CC12CC[C@H](CC1CCC3C2C(=O)CC4(C3CCC4C(=O)CO)C)O	21-hydroxysteroids	190.448063
3alpha,21-Dihydroxy-5beta-pregnane-11,20-dione|C05478	366.2639598	-1	[M+NH4]+	XWYBFXIUISNTQG-LWBRKPSMSA-N	C21H32O4	CC12CC[C@H](CC1CCC3C2C(=O)CC4(C3CCC4C(=O)CO)C)O	21-hydroxysteroids	189.7459849
Pregnanolone|C05480	319.2631806	-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	183.3579672
Pregnanolone|C05480	301.2525806	-1	[M+H-H2O]+	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	180.5051292
Pregnanolone|C05480	341.2451806	-1	[M+Na]+	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	186.7523842
Pregnanolone|C05480	336.2897806	-1	[M+NH4]+	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	185.9956209
Cortolone|C05481	367.2479245	-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	191.6076756
Cortolone|C05481	349.2373245	-1	[M+H-H2O]+	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	189.1069201
Cortolone|C05481	389.2299245	-1	[M+Na]+	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	194.5708481
Cortolone|C05481	384.2745245	-1	[M+NH4]+	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	193.9114364
Cortol|C05482	369.2635745	-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	193.4555512
Cortol|C05482	351.2529745	-1	[M+H-H2O]+	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	191.0058807
Cortol|C05482	391.2455745	-1	[M+Na]+	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	196.3565484
Cortol|C05482	386.2901745	-1	[M+NH4]+	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	195.711135
3alpha,20alpha,21-Trihydroxy-5beta-pregnan-11-one|C05483	351.2530098	-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	189.0982926
3alpha,20alpha,21-Trihydroxy-5beta-pregnan-11-one|C05483	333.2424098	-1	[M+H-H2O]+	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	186.4904934
3alpha,20alpha,21-Trihydroxy-5beta-pregnan-11-one|C05483	373.2350098	-1	[M+Na]+	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	192.1921822
3alpha,20alpha,21-Trihydroxy-5beta-pregnan-11-one|C05483	368.2796098	-1	[M+NH4]+	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	191.5032995
Pregnanediol|C05484	321.2788307	-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	185.391033
Pregnanediol|C05484	303.2682307	-1	[M+H-H2O]+	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	182.5907025
Pregnanediol|C05484	343.2608307	-1	[M+Na]+	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	188.7214754
Pregnanediol|C05484	338.3054307	-1	[M+NH4]+	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	187.979122
21-Hydroxypregnenolone|C05485	333.2424451	-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	185.3613826
21-Hydroxypregnenolone|C05485	315.2318451	-1	[M+H-H2O]+	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	182.5767896
21-Hydroxypregnenolone|C05485	355.2244451	-1	[M+Na]+	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	188.6712378
21-Hydroxypregnenolone|C05485	350.2690451	-1	[M+NH4]+	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	187.9336567
17alpha,21-Dihydroxypregnenolone|C05487	349.2373598	-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	187.9112125
17alpha,21-Dihydroxypregnenolone|C05487	331.2267598	-1	[M+H-H2O]+	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	185.2340159
17alpha,21-Dihydroxypregnenolone|C05487	371.2193598	-1	[M+Na]+	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	191.0898292
17alpha,21-Dihydroxypregnenolone|C05487	366.2639598	-1	[M+NH4]+	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	190.3818454
11-Deoxycortisol|C05488	347.2217097	-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	186.1358464
11-Deoxycortisol|C05488	329.2111097	-1	[M+H-H2O]+	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	183.4129756
11-Deoxycortisol|C05488	369.2037097	-1	[M+Na]+	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	189.3701266
11-Deoxycortisol|C05488	364.2483097	-1	[M+NH4]+	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	188.6496034
11beta,17alpha,21-Trihydroxypregnenolone|C05489	365.2322744	-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	190.9070416
11beta,17alpha,21-Trihydroxypregnenolone|C05489	347.2216744	-1	[M+H-H2O]+	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	188.3365739
11beta,17alpha,21-Trihydroxypregnenolone|C05489	387.2142744	-1	[M+Na]+	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	193.9548022
11beta,17alpha,21-Trihydroxypregnenolone|C05489	382.2588744	-1	[M+NH4]+	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	193.2763709
11-Dehydrocorticosterone|C05490	345.2060596	-1	[M+H]+	FUFLCEKSBBHCMO-UHFFFAOYSA-N	C21H28O4	CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4C(=O)CO)C	21-hydroxysteroids	184.745751
11-Dehydrocorticosterone|C05490	327.1954596	-1	[M+H-H2O]+	FUFLCEKSBBHCMO-UHFFFAOYSA-N	C21H28O4	CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4C(=O)CO)C	21-hydroxysteroids	181.9748894
11-Dehydrocorticosterone|C05490	367.1880596	-1	[M+Na]+	FUFLCEKSBBHCMO-UHFFFAOYSA-N	C21H28O4	CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4C(=O)CO)C	21-hydroxysteroids	188.0380265
11-Dehydrocorticosterone|C05490	362.2326596	-1	[M+NH4]+	FUFLCEKSBBHCMO-UHFFFAOYSA-N	C21H28O4	CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4C(=O)CO)C	21-hydroxysteroids	187.304486
21-Deoxycortisol|C05497	347.2217097	-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	186.1537136
21-Deoxycortisol|C05497	329.2111097	-1	[M+H-H2O]+	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	183.4043012
21-Deoxycortisol|C05497	369.2037097	-1	[M+Na]+	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	189.4204055
21-Deoxycortisol|C05497	364.2483097	-1	[M+NH4]+	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	188.6925746
17alpha,20alpha-Dihydroxycholesterol|C05499	419.3519957	-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	207.6531942
17alpha,20alpha-Dihydroxycholesterol|C05499	401.3413957	-1	[M+H-H2O]+	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	205.679119
17alpha,20alpha-Dihydroxycholesterol|C05499	441.3339957	-1	[M+Na]+	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	209.9838754
17alpha,20alpha-Dihydroxycholesterol|C05499	436.3785957	-1	[M+NH4]+	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	209.4660419
20alpha-Hydroxycholesterol|C05500	403.3570811	-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	206.1089324
20alpha-Hydroxycholesterol|C05500	385.3464811	-1	[M+H-H2O]+	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	204.0456909
20alpha-Hydroxycholesterol|C05500	425.3390811	-1	[M+Na]+	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	208.5481902
20alpha-Hydroxycholesterol|C05500	420.3836811	-1	[M+NH4]+	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	208.0059071
20alpha,22beta-Dihydroxycholesterol|C05501	419.3519957	-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	208.3574553
20alpha,22beta-Dihydroxycholesterol|C05501	401.3413957	-1	[M+H-H2O]+	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	206.3765694
20alpha,22beta-Dihydroxycholesterol|C05501	441.3339957	-1	[M+Na]+	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	210.6949645
20alpha,22beta-Dihydroxycholesterol|C05501	436.3785957	-1	[M+NH4]+	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	210.1757343
22(R)-Hydroxycholesterol|C05502	403.3570811	-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	206.495927
22(R)-Hydroxycholesterol|C05502	385.3464811	-1	[M+H-H2O]+	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	204.4140149
22(R)-Hydroxycholesterol|C05502	425.3390811	-1	[M+Na]+	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	208.9563951
22(R)-Hydroxycholesterol|C05502	420.3836811	-1	[M+NH4]+	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	208.4094822
16-Glucuronide-estriol|C05504	465.2119329	-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	209.9944451
16-Glucuronide-estriol|C05504	447.2013329	-1	[M+H-H2O]+	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	208.1806085
16-Glucuronide-estriol|C05504	487.1939329	-1	[M+Na]+	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	212.1186715
16-Glucuronide-estriol|C05504	482.2385329	-1	[M+NH4]+	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	211.6484171
Deoxyinosine|C05512	253.093155	-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	156.5627736
Deoxyinosine|C05512	235.082555	-1	[M+H-H2O]+	VGONTNSXDCQUGY-RRKCRQDMSA-N	C10H12N4O4	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC=NC3=O)CO)O	Purine 2'-deoxyribonucleosides	152.7893124
Deoxyinosine|C05512	275.075155	-1	[M+Na]+	VGONTNSXDCQUGY-RRKCRQDMSA-N	C10H12N4O4	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC=NC3=O)CO)O	Purine 2'-deoxyribonucleosides	161.0766891
Deoxyinosine|C05512	270.119755	-1	[M+NH4]+	VGONTNSXDCQUGY-RRKCRQDMSA-N	C10H12N4O4	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC=NC3=O)CO)O	Purine 2'-deoxyribonucleosides	160.0679773
Urate-3-ribonucleoside|C05513	301.0778988	-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	165.0750915
Urate-3-ribonucleoside|C05513	283.0672988	-1	[M+H-H2O]+	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	161.6635526
Urate-3-ribonucleoside|C05513	323.0598988	-1	[M+Na]+	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	169.1455148
Urate-3-ribonucleoside|C05513	318.1044988	-1	[M+NH4]+	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	168.2369379
5-Ureido-4-imidazole carboxylate|C05515	171.0512901	-1	[M+H]+	PQSKWIHIUOGLHX-UHFFFAOYSA-N	C5H6N4O3	C1=NC(=C(N1)C(=O)O)NC(=O)N	Carbonylimidazoles	136.944015
5-Ureido-4-imidazole carboxylate|C05515	153.0406901	-1	[M+H-H2O]+	PQSKWIHIUOGLHX-UHFFFAOYSA-N	C5H6N4O3	C1=NC(=C(N1)C(=O)O)NC(=O)N	Carbonylimidazoles	132.7215576
5-Ureido-4-imidazole carboxylate|C05515	193.0332901	-1	[M+Na]+	PQSKWIHIUOGLHX-UHFFFAOYSA-N	C5H6N4O3	C1=NC(=C(N1)C(=O)O)NC(=O)N	Carbonylimidazoles	142.011011
5-Ureido-4-imidazole carboxylate|C05515	188.0778901	-1	[M+NH4]+	PQSKWIHIUOGLHX-UHFFFAOYSA-N	C5H6N4O3	C1=NC(=C(N1)C(=O)O)NC(=O)N	Carbonylimidazoles	140.8771463
5-Amino-4-imidazole carboxylate|C05516	128.0454764	-1	[M+H]+	PWCLNQLPYQVWAB-UHFFFAOYSA-N	C4H5N3O2	C1=NC(=C(N1)C(=O)O)N	Carbonylimidazoles	128.4336949
5-Amino-4-imidazole carboxylate|C05516	110.0348764	-1	[M+H-H2O]+	PWCLNQLPYQVWAB-UHFFFAOYSA-N	C4H5N3O2	C1=NC(=C(N1)C(=O)O)N	Carbonylimidazoles	123.7630714
5-Amino-4-imidazole carboxylate|C05516	150.0274764	-1	[M+Na]+	PWCLNQLPYQVWAB-UHFFFAOYSA-N	C4H5N3O2	C1=NC(=C(N1)C(=O)O)N	Carbonylimidazoles	134.0508444
5-Amino-4-imidazole carboxylate|C05516	145.0720764	-1	[M+NH4]+	PWCLNQLPYQVWAB-UHFFFAOYSA-N	C4H5N3O2	C1=NC(=C(N1)C(=O)O)N	Carbonylimidazoles	132.7926669
2-Amino-3-oxoadipate|C05520	176.0553725	-1	[M+H]+	HXWZRYKURKEOSO-UHFFFAOYSA-N	C6H9NO5	C(CC(=O)O)C(=O)C(C(=O)O)N	Alpha amino acids	138.8943889
2-Amino-3-oxoadipate|C05520	158.0447725	-1	[M+H-H2O]+	HXWZRYKURKEOSO-UHFFFAOYSA-N	C6H9NO5	C(CC(=O)O)C(=O)C(C(=O)O)N	Alpha amino acids	135.0431223
2-Amino-3-oxoadipate|C05520	198.0373725	-1	[M+Na]+	HXWZRYKURKEOSO-UHFFFAOYSA-N	C6H9NO5	C(CC(=O)O)C(=O)C(C(=O)O)N	Alpha amino acids	143.5103311
2-Amino-3-oxoadipate|C05520	193.0819725	-1	[M+NH4]+	HXWZRYKURKEOSO-UHFFFAOYSA-N	C6H9NO5	C(CC(=O)O)C(=O)C(C(=O)O)N	Alpha amino acids	142.477949
S-Glutathionyl-L-cysteine|C05526	427.0952058	-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	188.5068065
S-Glutathionyl-L-cysteine|C05526	409.0846058	-1	[M+H-H2O]+	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	186.6454518
S-Glutathionyl-L-cysteine|C05526	449.0772058	-1	[M+Na]+	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	190.6898432
S-Glutathionyl-L-cysteine|C05526	444.1218058	-1	[M+NH4]+	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	190.2062571
3-Sulfinylpyruvate|C05527	152.9852443	-1	[M+H]+	JXYLQEMXCAAMOL-UHFFFAOYSA-N	C3H4O5S	C(C(=O)C(=O)O)S(=O)O	Alpha-keto acids and derivatives	132.6613863
3-Sulfinylpyruvate|C05527	134.9746443	-1	[M+H-H2O]+	JXYLQEMXCAAMOL-UHFFFAOYSA-N	C3H4O5S	C(C(=O)C(=O)O)S(=O)O	Alpha-keto acids and derivatives	128.6562876
3-Sulfinylpyruvate|C05527	174.9672443	-1	[M+Na]+	JXYLQEMXCAAMOL-UHFFFAOYSA-N	C3H4O5S	C(C(=O)C(=O)O)S(=O)O	Alpha-keto acids and derivatives	137.4670621
3-Sulfinylpyruvate|C05527	170.0118443	-1	[M+NH4]+	JXYLQEMXCAAMOL-UHFFFAOYSA-N	C3H4O5S	C(C(=O)C(=O)O)S(=O)O	Alpha-keto acids and derivatives	136.3917233
3-Sulfopyruvate|C05528	168.9801589	-1	[M+H]+	BUTHMSUEBYPMKJ-UHFFFAOYSA-N	C3H4O6S	C(C(=O)C(=O)O)S(=O)(=O)O	Alpha-keto acids and derivatives	135.7261309
3-Sulfopyruvate|C05528	150.9695589	-1	[M+H-H2O]+	BUTHMSUEBYPMKJ-UHFFFAOYSA-N	C3H4O6S	C(C(=O)C(=O)O)S(=O)(=O)O	Alpha-keto acids and derivatives	131.7962681
3-Sulfopyruvate|C05528	190.9621589	-1	[M+Na]+	BUTHMSUEBYPMKJ-UHFFFAOYSA-N	C3H4O6S	C(C(=O)C(=O)O)S(=O)(=O)O	Alpha-keto acids and derivatives	140.438826
3-Sulfopyruvate|C05528	186.0067589	-1	[M+NH4]+	BUTHMSUEBYPMKJ-UHFFFAOYSA-N	C3H4O6S	C(C(=O)C(=O)O)S(=O)(=O)O	Alpha-keto acids and derivatives	139.384556
Oxaloglutarate|C05533	205.0343027	-1	[M+H]+	PYOHERBGXSPHQI-UHFFFAOYSA-N	C7H8O7	C(CC(=O)O)C(C(=O)C(=O)O)C(=O)O	Tricarboxylic acids and derivatives	143.689117
Oxaloglutarate|C05533	187.0237027	-1	[M+H-H2O]+	PYOHERBGXSPHQI-UHFFFAOYSA-N	C7H8O7	C(CC(=O)O)C(C(=O)C(=O)O)C(=O)O	Tricarboxylic acids and derivatives	140.0086469
Oxaloglutarate|C05533	227.0163027	-1	[M+Na]+	PYOHERBGXSPHQI-UHFFFAOYSA-N	C7H8O7	C(CC(=O)O)C(C(=O)C(=O)O)C(=O)O	Tricarboxylic acids and derivatives	148.0949981
Oxaloglutarate|C05533	222.0609027	-1	[M+NH4]+	PYOHERBGXSPHQI-UHFFFAOYSA-N	C7H8O7	C(CC(=O)O)C(C(=O)C(=O)O)C(=O)O	Tricarboxylic acids and derivatives	147.1101183
N-Acetyl-L-2-amino-6-oxopimelate|C05539	232.0815872	-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	150.787125
N-Acetyl-L-2-amino-6-oxopimelate|C05539	214.0709872	-1	[M+H-H2O]+	RVHKMLVNOXVQRH-LURJTMIESA-N	C9H13NO6	CC(=O)N[C@@H](CCCC(=O)C(=O)O)C(=O)O	N-acyl-L-alpha-amino acids	147.324612
N-Acetyl-L-2-amino-6-oxopimelate|C05539	254.0635872	-1	[M+Na]+	RVHKMLVNOXVQRH-LURJTMIESA-N	C9H13NO6	CC(=O)N[C@@H](CCCC(=O)C(=O)O)C(=O)O	N-acyl-L-alpha-amino acids	154.9258029
N-Acetyl-L-2-amino-6-oxopimelate|C05539	249.1081872	-1	[M+NH4]+	RVHKMLVNOXVQRH-LURJTMIESA-N	C9H13NO6	CC(=O)N[C@@H](CCCC(=O)C(=O)O)C(=O)O	N-acyl-L-alpha-amino acids	154.001266
6-Acetamido-2-oxohexanoate|C05548	188.091758	-1	[M+H]+	NGCXIFFZXAZRAF-UHFFFAOYSA-N	C8H13NO4	CC(=O)NCCCCC(=O)C(=O)O	Medium-chain keto acids and derivatives	141.5122208
6-Acetamido-2-oxohexanoate|C05548	170.081158	-1	[M+H-H2O]+	NGCXIFFZXAZRAF-UHFFFAOYSA-N	C8H13NO4	CC(=O)NCCCCC(=O)C(=O)O	Medium-chain keto acids and derivatives	137.786635
6-Acetamido-2-oxohexanoate|C05548	210.073758	-1	[M+Na]+	NGCXIFFZXAZRAF-UHFFFAOYSA-N	C8H13NO4	CC(=O)NCCCCC(=O)C(=O)O	Medium-chain keto acids and derivatives	145.9743312
6-Acetamido-2-oxohexanoate|C05548	205.118358	-1	[M+NH4]+	NGCXIFFZXAZRAF-UHFFFAOYSA-N	C8H13NO4	CC(=O)NCCCCC(=O)C(=O)O	Medium-chain keto acids and derivatives	144.9766659
Penicillin G|C05551	335.1060282	-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	175.3609895
Penicillin G|C05551	317.0954282	-1	[M+H-H2O]+	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	172.503498
Penicillin G|C05551	357.0880282	-1	[M+Na]+	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	178.7561248
Penicillin G|C05551	352.1326282	-1	[M+NH4]+	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	177.9996752
Biocytin|C05552	373.1904266	-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	185.0843299
Biocytin|C05552	355.1798266	-1	[M+H-H2O]+	BAQMYDQNMFBZNA-ATWGWHJKSA-N	C16H28N4O4S	C1C2C([C@@H](S1)CCCCC(=O)NCCCC[C@@H](C(=O)O)N)NC(=O)N2	Biotin and derivatives	182.8432415
Biocytin|C05552	395.1724266	-1	[M+Na]+	BAQMYDQNMFBZNA-ATWGWHJKSA-N	C16H28N4O4S	C1C2C([C@@H](S1)CCCCC(=O)NCCCC[C@@H](C(=O)O)N)NC(=O)N2	Biotin and derivatives	187.7297708
Biocytin|C05552	390.2170266	-1	[M+NH4]+	BAQMYDQNMFBZNA-ATWGWHJKSA-N	C16H28N4O4S	C1C2C([C@@H](S1)CCCCC(=O)NCCCC[C@@H](C(=O)O)N)NC(=O)N2	Biotin and derivatives	187.1420577
Aerobactin|C05554	565.2351875	-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	222.0519995
Aerobactin|C05554	547.2245875	-1	[M+H-H2O]+	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	221.090505
Aerobactin|C05554	587.2171875	-1	[M+Na]+	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	223.1441434
Aerobactin|C05554	582.2617875	-1	[M+NH4]+	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	222.9057422
delta-(L-2-Aminoadipyl)-L-cysteinyl-D-valine|C05556	364.1537067	-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	181.2366785
delta-(L-2-Aminoadipyl)-L-cysteinyl-D-valine|C05556	346.1431067	-1	[M+H-H2O]+	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	178.9393564
delta-(L-2-Aminoadipyl)-L-cysteinyl-D-valine|C05556	386.1357067	-1	[M+Na]+	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	183.9512018
delta-(L-2-Aminoadipyl)-L-cysteinyl-D-valine|C05556	381.1803067	-1	[M+NH4]+	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	183.3478744
Isopenicillin N|C05557	360.1224066	-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	175.4245064
Isopenicillin N|C05557	342.1118066	-1	[M+H-H2O]+	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	173.0777218
Isopenicillin N|C05557	382.1044066	-1	[M+Na]+	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	178.1981463
Isopenicillin N|C05557	377.1490066	-1	[M+NH4]+	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	177.5816136
L-2-Aminoadipate adenylate|C05560	491.1286278	-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	202.4094396
L-2-Aminoadipate adenylate|C05560	473.1180278	-1	[M+H-H2O]+	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	200.7305245
L-2-Aminoadipate adenylate|C05560	513.1106278	-1	[M+Na]+	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	204.3674097
L-2-Aminoadipate adenylate|C05560	508.1552278	-1	[M+NH4]+	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	203.9347822
1H-Imidazole-4-methanol|C05562	99.05531286	-1	[M+H]+	QDYTUZCWBJRHKK-UHFFFAOYSA-N	C4H6N2O	C1=C(NC=N1)CO	Imidazoles	121.7834209
1H-Imidazole-4-methanol|C05562	81.04471286	-1	[M+H-H2O]+	QDYTUZCWBJRHKK-UHFFFAOYSA-N	C4H6N2O	C1=C(NC=N1)CO	Imidazoles	116.7923876
1H-Imidazole-4-methanol|C05562	121.0373129	-1	[M+Na]+	QDYTUZCWBJRHKK-UHFFFAOYSA-N	C4H6N2O	C1=C(NC=N1)CO	Imidazoles	127.7946712
1H-Imidazole-4-methanol|C05562	116.0819129	-1	[M+NH4]+	QDYTUZCWBJRHKK-UHFFFAOYSA-N	C4H6N2O	C1=C(NC=N1)CO	Imidazoles	126.4473683
Hydantoin-5-propionate|C05565	173.0557068	-1	[M+H]+	VWFWNXQAMGDPGG-UHFFFAOYSA-N	C6H8N2O4	C(CC(=O)O)C1C(=O)NC(=O)N1	Hydantoins	136.8876997
Hydantoin-5-propionate|C05565	155.0451068	-1	[M+H-H2O]+	VWFWNXQAMGDPGG-UHFFFAOYSA-N	C6H8N2O4	C(CC(=O)O)C1C(=O)NC(=O)N1	Hydantoins	132.683256
Hydantoin-5-propionate|C05565	195.0377068	-1	[M+Na]+	VWFWNXQAMGDPGG-UHFFFAOYSA-N	C6H8N2O4	C(CC(=O)O)C1C(=O)NC(=O)N1	Hydantoins	141.932516
Hydantoin-5-propionate|C05565	190.0823068	-1	[M+NH4]+	VWFWNXQAMGDPGG-UHFFFAOYSA-N	C6H8N2O4	C(CC(=O)O)C1C(=O)NC(=O)N1	Hydantoins	140.8036692
Ergothioneine|C05570	231.1036229	-1	[M+H]+	SSISHJJTAXXQAX-ZETCQYMHSA-O	C9H16N3O2S	C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C(=O)O	Histidine and derivatives	148.1204493
Ergothioneine|C05570	213.0930229	-1	[M+H-H2O]+	SSISHJJTAXXQAX-ZETCQYMHSA-O	C9H16N3O2S	C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C(=O)O	Histidine and derivatives	144.6481772
Ergothioneine|C05570	253.0856229	-1	[M+Na]+	SSISHJJTAXXQAX-ZETCQYMHSA-O	C9H16N3O2S	C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C(=O)O	Histidine and derivatives	152.269618
Ergothioneine|C05570	248.1302229	-1	[M+NH4]+	SSISHJJTAXXQAX-ZETCQYMHSA-O	C9H16N3O2S	C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C(=O)O	Histidine and derivatives	151.3428526
Thiourocanic acid|C05571	171.0222985	-1	[M+H]+	ZBKFFCZXHBPGFK-OWOJBTEDSA-N	C6H6N2O2S	C1=C(NC(=S)N1)/C=C/C(=O)O	Imidazolyl carboxylic acids and derivatives	134.741009
Thiourocanic acid|C05571	153.0116985	-1	[M+H-H2O]+	ZBKFFCZXHBPGFK-OWOJBTEDSA-N	C6H6N2O2S	C1=C(NC(=S)N1)/C=C/C(=O)O	Imidazolyl carboxylic acids and derivatives	130.4278386
Thiourocanic acid|C05571	193.0042985	-1	[M+Na]+	ZBKFFCZXHBPGFK-OWOJBTEDSA-N	C6H6N2O2S	C1=C(NC(=S)N1)/C=C/C(=O)O	Imidazolyl carboxylic acids and derivatives	139.9186368
Thiourocanic acid|C05571	188.0488985	-1	[M+NH4]+	ZBKFFCZXHBPGFK-OWOJBTEDSA-N	C6H6N2O2S	C1=C(NC(=S)N1)/C=C/C(=O)O	Imidazolyl carboxylic acids and derivatives	138.7598421
4-Oxoglutaramate|C05572	146.0448078	-1	[M+H]+	UGKYJAWJZICPEX-UHFFFAOYSA-N	C5H7NO4	C(CC(=O)O)C(=O)C(=O)N	Gamma-keto acids and derivatives	132.5812551
4-Oxoglutaramate|C05572	128.0342078	-1	[M+H-H2O]+	UGKYJAWJZICPEX-UHFFFAOYSA-N	C5H7NO4	C(CC(=O)O)C(=O)C(=O)N	Gamma-keto acids and derivatives	128.5263281
4-Oxoglutaramate|C05572	168.0268078	-1	[M+Na]+	UGKYJAWJZICPEX-UHFFFAOYSA-N	C5H7NO4	C(CC(=O)O)C(=O)C(=O)N	Gamma-keto acids and derivatives	137.4479752
4-Oxoglutaramate|C05572	163.0714078	-1	[M+NH4]+	UGKYJAWJZICPEX-UHFFFAOYSA-N	C5H7NO4	C(CC(=O)O)C(=O)C(=O)N	Gamma-keto acids and derivatives	136.3588545
3-Aminopentanedioate|C05574	148.0604578	-1	[M+H]+	BBJIPMIXTXKYLZ-UHFFFAOYSA-N	C5H9NO4	C(C(CC(=O)O)N)C(=O)O	Amino fatty acids	133.8992337
3-Aminopentanedioate|C05574	130.0498578	-1	[M+H-H2O]+	BBJIPMIXTXKYLZ-UHFFFAOYSA-N	C5H9NO4	C(C(CC(=O)O)N)C(=O)O	Amino fatty acids	129.8894908
3-Aminopentanedioate|C05574	170.0424578	-1	[M+Na]+	BBJIPMIXTXKYLZ-UHFFFAOYSA-N	C5H9NO4	C(C(CC(=O)O)N)C(=O)O	Amino fatty acids	138.710604
3-Aminopentanedioate|C05574	165.0870578	-1	[M+NH4]+	BBJIPMIXTXKYLZ-UHFFFAOYSA-N	C5H9NO4	C(C(CC(=O)O)N)C(=O)O	Amino fatty acids	137.6339791
Hercynine|C05575	199.1315519	-1	[M+H]+	GPPYTCRVKHULJH-QMMMGPOBSA-O	C9H16N3O2	C[N+](C)(C)[C@@H](CC1=CN=CN1)C(=O)O	Histidine and derivatives	142.2934355
Hercynine|C05575	181.1209519	-1	[M+H-H2O]+	GPPYTCRVKHULJH-QMMMGPOBSA-O	C9H16N3O2	C[N+](C)(C)[C@@H](CC1=CN=CN1)C(=O)O	Histidine and derivatives	138.5297268
Hercynine|C05575	221.1135519	-1	[M+Na]+	GPPYTCRVKHULJH-QMMMGPOBSA-O	C9H16N3O2	C[N+](C)(C)[C@@H](CC1=CN=CN1)C(=O)O	Histidine and derivatives	146.7996847
Hercynine|C05575	216.1581519	-1	[M+NH4]+	GPPYTCRVKHULJH-QMMMGPOBSA-O	C9H16N3O2	C[N+](C)(C)[C@@H](CC1=CN=CN1)C(=O)O	Histidine and derivatives	145.7922983
3,4-Dihydroxyphenylethyleneglycol|C05576	171.0652089	-1	[M+H]+	MTVWFVDWRVYDOR-UHFFFAOYSA-N	C8H10O4	C1=CC(=C(C=C1C(CO)O)O)O	Catechols	137.9137972
3,4-Dihydroxyphenylethyleneglycol|C05576	153.0546089	-1	[M+H-H2O]+	MTVWFVDWRVYDOR-UHFFFAOYSA-N	C8H10O4	C1=CC(=C(C=C1C(CO)O)O)O	Catechols	133.5753546
3,4-Dihydroxyphenylethyleneglycol|C05576	193.0472089	-1	[M+Na]+	MTVWFVDWRVYDOR-UHFFFAOYSA-N	C8H10O4	C1=CC(=C(C=C1C(CO)O)O)O	Catechols	143.1219342
3,4-Dihydroxyphenylethyleneglycol|C05576	188.0918089	-1	[M+NH4]+	MTVWFVDWRVYDOR-UHFFFAOYSA-N	C8H10O4	C1=CC(=C(C=C1C(CO)O)O)O	Catechols	141.9562944
3,4-Dihydroxymandelaldehyde|C05577	169.0495588	-1	[M+H]+	YUGMCLJIWGEKCK-UHFFFAOYSA-N	C8H8O4	C1=CC(=C(C=C1C(C=O)O)O)O	Phenylacetaldehydes	137.0925575
3,4-Dihydroxymandelaldehyde|C05577	151.0389588	-1	[M+H-H2O]+	YUGMCLJIWGEKCK-UHFFFAOYSA-N	C8H8O4	C1=CC(=C(C=C1C(C=O)O)O)O	Phenylacetaldehydes	132.725762
3,4-Dihydroxymandelaldehyde|C05577	191.0315588	-1	[M+Na]+	YUGMCLJIWGEKCK-UHFFFAOYSA-N	C8H8O4	C1=CC(=C(C=C1C(C=O)O)O)O	Phenylacetaldehydes	142.3354515
3,4-Dihydroxymandelaldehyde|C05577	186.0761588	-1	[M+NH4]+	YUGMCLJIWGEKCK-UHFFFAOYSA-N	C8H8O4	C1=CC(=C(C=C1C(C=O)O)O)O	Phenylacetaldehydes	141.1619626
5,6-Dihydroxyindole|C05578	150.0549785	-1	[M+H]+	SGNZYJXNUURYCH-UHFFFAOYSA-N	C8H7NO2	C1=CNC2=CC(=C(C=C21)O)O	Hydroxyindoles	130.5567652
5,6-Dihydroxyindole|C05578	132.0443785	-1	[M+H-H2O]+	SGNZYJXNUURYCH-UHFFFAOYSA-N	C8H7NO2	C1=CNC2=CC(=C(C=C21)O)O	Hydroxyindoles	125.7925321
5,6-Dihydroxyindole|C05578	172.0369785	-1	[M+Na]+	SGNZYJXNUURYCH-UHFFFAOYSA-N	C8H7NO2	C1=CNC2=CC(=C(C=C21)O)O	Hydroxyindoles	136.2864672
5,6-Dihydroxyindole|C05578	167.0815785	-1	[M+NH4]+	SGNZYJXNUURYCH-UHFFFAOYSA-N	C8H7NO2	C1=CNC2=CC(=C(C=C21)O)O	Hydroxyindoles	135.0030801
Indole-5,6-quinone|C05579	148.0393284	-1	[M+H]+	IGGVVGHJSQSLFO-UHFFFAOYSA-N	C8H5NO2	C1=CNC2=CC(=O)C(=O)C=C21	Indoles and derivatives	128.8547238
Indole-5,6-quinone|C05579	130.0287284	-1	[M+H-H2O]+	IGGVVGHJSQSLFO-UHFFFAOYSA-N	C8H5NO2	C1=CNC2=CC(=O)C(=O)C=C21	Indoles and derivatives	124.060567
Indole-5,6-quinone|C05579	170.0213284	-1	[M+Na]+	IGGVVGHJSQSLFO-UHFFFAOYSA-N	C8H5NO2	C1=CNC2=CC(=O)C(=O)C=C21	Indoles and derivatives	134.6213383
Indole-5,6-quinone|C05579	165.0659284	-1	[M+NH4]+	IGGVVGHJSQSLFO-UHFFFAOYSA-N	C8H5NO2	C1=CNC2=CC(=O)C(=O)C=C21	Indoles and derivatives	133.3295932
3,4-Dihydroxymandelate|C05580	185.0444734	-1	[M+H]+	RGHMISIYKIHAJW-UHFFFAOYSA-N	C8H8O5	C1=CC(=C(C=C1C(C(=O)O)O)O)O	Catechols	140.363046
3,4-Dihydroxymandelate|C05580	167.0338734	-1	[M+H-H2O]+	RGHMISIYKIHAJW-UHFFFAOYSA-N	C8H8O5	C1=CC(=C(C=C1C(C(=O)O)O)O)O	Catechols	136.1288222
3,4-Dihydroxymandelate|C05580	207.0264734	-1	[M+Na]+	RGHMISIYKIHAJW-UHFFFAOYSA-N	C8H8O5	C1=CC(=C(C=C1C(C(=O)O)O)O)O	Catechols	145.4431438
3,4-Dihydroxymandelate|C05580	202.0710734	-1	[M+NH4]+	RGHMISIYKIHAJW-UHFFFAOYSA-N	C8H8O5	C1=CC(=C(C=C1C(C(=O)O)O)O)O	Catechols	144.3064454
3-Methoxy-4-hydroxyphenylacetaldehyde|C05581	167.0702943	-1	[M+H]+	GOQGGGANVKPMNH-UHFFFAOYSA-N	C9H10O3	COC1=C(C=CC(=C1)CC=O)O	Methoxyphenols	135.7827252
3-Methoxy-4-hydroxyphenylacetaldehyde|C05581	149.0596943	-1	[M+H-H2O]+	GOQGGGANVKPMNH-UHFFFAOYSA-N	C9H10O3	COC1=C(C=CC(=C1)CC=O)O	Methoxyphenols	131.3834259
3-Methoxy-4-hydroxyphenylacetaldehyde|C05581	189.0522943	-1	[M+Na]+	GOQGGGANVKPMNH-UHFFFAOYSA-N	C9H10O3	COC1=C(C=CC(=C1)CC=O)O	Methoxyphenols	141.0655877
3-Methoxy-4-hydroxyphenylacetaldehyde|C05581	184.0968943	-1	[M+NH4]+	GOQGGGANVKPMNH-UHFFFAOYSA-N	C9H10O3	COC1=C(C=CC(=C1)CC=O)O	Methoxyphenols	139.8830608
Homovanillate|C05582	183.0652089	-1	[M+H]+	QRMZSPFSDQBLIX-UHFFFAOYSA-N	C9H10O4	COC1=C(C=CC(=C1)CC(=O)O)O	Methoxyphenols	139.2420535
Homovanillate|C05582	165.0546089	-1	[M+H-H2O]+	QRMZSPFSDQBLIX-UHFFFAOYSA-N	C9H10O4	COC1=C(C=CC(=C1)CC(=O)O)O	Methoxyphenols	134.9834819
Homovanillate|C05582	205.0472089	-1	[M+Na]+	QRMZSPFSDQBLIX-UHFFFAOYSA-N	C9H10O4	COC1=C(C=CC(=C1)CC(=O)O)O	Methoxyphenols	144.3521451
Homovanillate|C05582	200.0918089	-1	[M+NH4]+	QRMZSPFSDQBLIX-UHFFFAOYSA-N	C9H10O4	COC1=C(C=CC(=C1)CC(=O)O)O	Methoxyphenols	143.2086591
3-Methoxy-4-hydroxyphenylglycolaldehyde|C05583	183.0652089	-1	[M+H]+	VISAJVAPYPFKCL-UHFFFAOYSA-N	C9H10O4	COC1=C(C=CC(=C1)C(C=O)O)O	Methoxyphenols	140.4239582
3-Methoxy-4-hydroxyphenylglycolaldehyde|C05583	165.0546089	-1	[M+H-H2O]+	VISAJVAPYPFKCL-UHFFFAOYSA-N	C9H10O4	COC1=C(C=CC(=C1)C(C=O)O)O	Methoxyphenols	136.166657
3-Methoxy-4-hydroxyphenylglycolaldehyde|C05583	205.0472089	-1	[M+Na]+	VISAJVAPYPFKCL-UHFFFAOYSA-N	C9H10O4	COC1=C(C=CC(=C1)C(C=O)O)O	Methoxyphenols	145.5323761
3-Methoxy-4-hydroxyphenylglycolaldehyde|C05583	200.0918089	-1	[M+NH4]+	VISAJVAPYPFKCL-UHFFFAOYSA-N	C9H10O4	COC1=C(C=CC(=C1)C(C=O)O)O	Methoxyphenols	144.3892792
3-Methoxy-4-hydroxymandelate|C05584	199.0601235	-1	[M+H]+	CGQCWMIAEPEHNQ-UHFFFAOYSA-N	C9H10O5	COC1=C(C=CC(=C1)C(C(=O)O)O)O	Methoxyphenols	143.7940822
3-Methoxy-4-hydroxymandelate|C05584	181.0495235	-1	[M+H-H2O]+	CGQCWMIAEPEHNQ-UHFFFAOYSA-N	C9H10O5	COC1=C(C=CC(=C1)C(C(=O)O)O)O	Methoxyphenols	139.6710836
3-Methoxy-4-hydroxymandelate|C05584	221.0421235	-1	[M+Na]+	CGQCWMIAEPEHNQ-UHFFFAOYSA-N	C9H10O5	COC1=C(C=CC(=C1)C(C(=O)O)O)O	Methoxyphenols	148.7376634
3-Methoxy-4-hydroxymandelate|C05584	216.0867235	-1	[M+NH4]+	CGQCWMIAEPEHNQ-UHFFFAOYSA-N	C9H10O5	COC1=C(C=CC(=C1)C(C(=O)O)O)O	Methoxyphenols	147.63181
Gentisate aldehyde|C05585	139.0389941	-1	[M+H]+	CLFRCXCBWIQVRN-UHFFFAOYSA-N	C7H6O3	C1=CC(=C(C=C1O)C=O)O	Hydroxybenzaldehydes	129.0656971
Gentisate aldehyde|C05585	121.0283941	-1	[M+H-H2O]+	CLFRCXCBWIQVRN-UHFFFAOYSA-N	C7H6O3	C1=CC(=C(C=C1O)C=O)O	Hydroxybenzaldehydes	124.3825105
Gentisate aldehyde|C05585	161.0209941	-1	[M+Na]+	CLFRCXCBWIQVRN-UHFFFAOYSA-N	C7H6O3	C1=CC(=C(C=C1O)C=O)O	Hydroxybenzaldehydes	134.6971826
Gentisate aldehyde|C05585	156.0655941	-1	[M+NH4]+	CLFRCXCBWIQVRN-UHFFFAOYSA-N	C7H6O3	C1=CC(=C(C=C1O)C=O)O	Hydroxybenzaldehydes	133.4358684
3-Methoxytyramine|C05587	168.1019288	-1	[M+H]+	DIVQKHQLANKJQO-UHFFFAOYSA-N	C9H13NO2	COC1=C(C=CC(=C1)CCN)O	Methoxyphenols	136.9631258
3-Methoxytyramine|C05587	150.0913288	-1	[M+H-H2O]+	DIVQKHQLANKJQO-UHFFFAOYSA-N	C9H13NO2	COC1=C(C=CC(=C1)CCN)O	Methoxyphenols	132.6051841
3-Methoxytyramine|C05587	190.0839288	-1	[M+Na]+	DIVQKHQLANKJQO-UHFFFAOYSA-N	C9H13NO2	COC1=C(C=CC(=C1)CCN)O	Methoxyphenols	142.1954228
3-Methoxytyramine|C05587	185.1285288	-1	[M+NH4]+	DIVQKHQLANKJQO-UHFFFAOYSA-N	C9H13NO2	COC1=C(C=CC(=C1)CCN)O	Methoxyphenols	141.0243024
L-Metanephrine|C05588	198.1124935	-1	[M+H]+	JWJCTZKFYGDABJ-VIFPVBQESA-N	C10H15NO3	CNC[C@@H](C1=CC(=C(C=C1)O)OC)O	Methoxyphenols	145.2791988
L-Metanephrine|C05588	180.1018935	-1	[M+H-H2O]+	JWJCTZKFYGDABJ-VIFPVBQESA-N	C10H15NO3	CNC[C@@H](C1=CC(=C(C=C1)O)OC)O	Methoxyphenols	141.2007826
L-Metanephrine|C05588	220.0944935	-1	[M+Na]+	JWJCTZKFYGDABJ-VIFPVBQESA-N	C10H15NO3	CNC[C@@H](C1=CC(=C(C=C1)O)OC)O	Methoxyphenols	150.168585
L-Metanephrine|C05588	215.1390935	-1	[M+NH4]+	JWJCTZKFYGDABJ-VIFPVBQESA-N	C10H15NO3	CNC[C@@H](C1=CC(=C(C=C1)O)OC)O	Methoxyphenols	149.0749269
L-Normetanephrine|C05589	184.0968434	-1	[M+H]+	YNYAYWLBAHXHLL-QMMMGPOBSA-N	C9H13NO3	COC1=C(C=CC(=C1)[C@H](CN)O)O	Methoxyphenols	141.5501298
L-Normetanephrine|C05589	166.0862434	-1	[M+H-H2O]+	YNYAYWLBAHXHLL-QMMMGPOBSA-N	C9H13NO3	COC1=C(C=CC(=C1)[C@H](CN)O)O	Methoxyphenols	137.3330548
L-Normetanephrine|C05589	206.0788434	-1	[M+Na]+	YNYAYWLBAHXHLL-QMMMGPOBSA-N	C9H13NO3	COC1=C(C=CC(=C1)[C@H](CN)O)O	Methoxyphenols	146.609373
L-Normetanephrine|C05589	201.1234434	-1	[M+NH4]+	YNYAYWLBAHXHLL-QMMMGPOBSA-N	C9H13NO3	COC1=C(C=CC(=C1)[C@H](CN)O)O	Methoxyphenols	145.4773681
3-Carboxymethylmuconate|C05592	201.039388	-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	143.4754104
3-Carboxymethylmuconate|C05592	183.028788	-1	[M+H-H2O]+	YISIGATXJQLDCC-WFTYEQLWSA-N	C8H8O6	C(/C(=C\C(=O)O)/C=C/C(=O)O)C(=O)O	Tricarboxylic acids and derivatives	139.7432596
3-Carboxymethylmuconate|C05592	223.021388	-1	[M+Na]+	YISIGATXJQLDCC-WFTYEQLWSA-N	C8H8O6	C(/C(=C\C(=O)O)/C=C/C(=O)O)C(=O)O	Tricarboxylic acids and derivatives	147.9447337
3-Carboxymethylmuconate|C05592	218.065988	-1	[M+NH4]+	YISIGATXJQLDCC-WFTYEQLWSA-N	C8H8O6	C(/C(=C\C(=O)O)/C=C/C(=O)O)C(=O)O	Tricarboxylic acids and derivatives	146.9455183
3-Hydroxyphenylacetate|C05593	153.0546442	-1	[M+H]+	FVMDYYGIDFPZAX-UHFFFAOYSA-N	C8H8O3	C1=CC(=CC(=C1)O)CC(=O)O	1-hydroxy-4-unsubstituted benzenoids	131.9119584
3-Hydroxyphenylacetate|C05593	135.0440442	-1	[M+H-H2O]+	FVMDYYGIDFPZAX-UHFFFAOYSA-N	C8H8O3	C1=CC(=CC(=C1)O)CC(=O)O	1-hydroxy-4-unsubstituted benzenoids	127.3837811
3-Hydroxyphenylacetate|C05593	175.0366442	-1	[M+Na]+	FVMDYYGIDFPZAX-UHFFFAOYSA-N	C8H8O3	C1=CC(=CC(=C1)O)CC(=O)O	1-hydroxy-4-unsubstituted benzenoids	137.3531493
3-Hydroxyphenylacetate|C05593	170.0812442	-1	[M+NH4]+	FVMDYYGIDFPZAX-UHFFFAOYSA-N	C8H8O3	C1=CC(=CC(=C1)O)CC(=O)O	1-hydroxy-4-unsubstituted benzenoids	136.1348351
3-Methoxy-4-hydroxyphenylethyleneglycol|C05594	185.080859	-1	[M+H]+	FBWPWWWZWKPJFL-UHFFFAOYSA-N	C9H12O4	COC1=C(C=CC(=C1)C(CO)O)O	Methoxyphenols	141.2495684
3-Methoxy-4-hydroxyphenylethyleneglycol|C05594	167.070259	-1	[M+H-H2O]+	FBWPWWWZWKPJFL-UHFFFAOYSA-N	C9H12O4	COC1=C(C=CC(=C1)C(CO)O)O	Methoxyphenols	137.02169
3-Methoxy-4-hydroxyphenylethyleneglycol|C05594	207.062859	-1	[M+Na]+	FBWPWWWZWKPJFL-UHFFFAOYSA-N	C9H12O4	COC1=C(C=CC(=C1)C(CO)O)O	Methoxyphenols	146.3219479
3-Methoxy-4-hydroxyphenylethyleneglycol|C05594	202.107459	-1	[M+NH4]+	FBWPWWWZWKPJFL-UHFFFAOYSA-N	C9H12O4	COC1=C(C=CC(=C1)C(CO)O)O	Methoxyphenols	145.1869866
4-Hydroxyphenylacetylglutamic acid|C05595	282.0972373	-1	[M+H]+	CYRKYXZJUIBBJX-UHFFFAOYSA-N	C13H15NO6	C1=CC(=CC=C1CC(=O)NC(CCC(=O)O)C(=O)O)O	Glutamic acid and derivatives	161.9765083
4-Hydroxyphenylacetylglutamic acid|C05595	264.0866373	-1	[M+H-H2O]+	CYRKYXZJUIBBJX-UHFFFAOYSA-N	C13H15NO6	C1=CC(=CC=C1CC(=O)NC(CCC(=O)O)C(=O)O)O	Glutamic acid and derivatives	158.7970795
4-Hydroxyphenylacetylglutamic acid|C05595	304.0792373	-1	[M+Na]+	CYRKYXZJUIBBJX-UHFFFAOYSA-N	C13H15NO6	C1=CC(=CC=C1CC(=O)NC(CCC(=O)O)C(=O)O)O	Glutamic acid and derivatives	165.7659638
4-Hydroxyphenylacetylglutamic acid|C05595	299.1238373	-1	[M+NH4]+	CYRKYXZJUIBBJX-UHFFFAOYSA-N	C13H15NO6	C1=CC(=CC=C1CC(=O)NC(CCC(=O)O)C(=O)O)O	Glutamic acid and derivatives	164.9204994
p-Hydroxyphenylacetylglycine|C05596	210.0761079	-1	[M+H]+	CPPDWYIPKSSNNM-UHFFFAOYSA-N	C10H11NO4	C1=CC(=CC=C1CC(=O)NCC(=O)O)O	N-acyl-alpha amino acids	145.1241164
p-Hydroxyphenylacetylglycine|C05596	192.0655079	-1	[M+H-H2O]+	CPPDWYIPKSSNNM-UHFFFAOYSA-N	C10H11NO4	C1=CC(=CC=C1CC(=O)NCC(=O)O)O	N-acyl-alpha amino acids	141.2252764
p-Hydroxyphenylacetylglycine|C05596	232.0581079	-1	[M+Na]+	CPPDWYIPKSSNNM-UHFFFAOYSA-N	C10H11NO4	C1=CC(=CC=C1CC(=O)NCC(=O)O)O	N-acyl-alpha amino acids	149.7938649
p-Hydroxyphenylacetylglycine|C05596	227.1027079	-1	[M+NH4]+	CPPDWYIPKSSNNM-UHFFFAOYSA-N	C10H11NO4	C1=CC(=CC=C1CC(=O)NCC(=O)O)O	N-acyl-alpha amino acids	148.74976
Phenylacetylglycine|C05598	194.0811933	-1	[M+H]+	UTYVDVLMYQPLQB-UHFFFAOYSA-N	C10H11NO3	C1=CC=C(C=C1)CC(=O)NCC(=O)O	N-acyl-alpha amino acids	141.6313249
Phenylacetylglycine|C05598	176.0705933	-1	[M+H-H2O]+	UTYVDVLMYQPLQB-UHFFFAOYSA-N	C10H11NO3	C1=CC=C(C=C1)CC(=O)NCC(=O)O	N-acyl-alpha amino acids	137.584546
Phenylacetylglycine|C05598	216.0631933	-1	[M+Na]+	UTYVDVLMYQPLQB-UHFFFAOYSA-N	C10H11NO3	C1=CC=C(C=C1)CC(=O)NCC(=O)O	N-acyl-alpha amino acids	146.4824583
Phenylacetylglycine|C05598	211.1077933	-1	[M+NH4]+	UTYVDVLMYQPLQB-UHFFFAOYSA-N	C10H11NO3	C1=CC=C(C=C1)CC(=O)NCC(=O)O	N-acyl-alpha amino acids	145.3973888
2-Hydroxyhepta-2,4-dienedioate|C05600	173.0444734	-1	[M+H]+	ZBCBETMBSDTINL-WFTYEQLWSA-N	C7H8O5	C(/C=C/C=C(/C(=O)O)\O)C(=O)O	Medium-chain fatty acids	137.9730785
2-Hydroxyhepta-2,4-dienedioate|C05600	155.0338734	-1	[M+H-H2O]+	ZBCBETMBSDTINL-WFTYEQLWSA-N	C7H8O5	C(/C=C/C=C(/C(=O)O)\O)C(=O)O	Medium-chain fatty acids	134.0264455
2-Hydroxyhepta-2,4-dienedioate|C05600	195.0264734	-1	[M+Na]+	ZBCBETMBSDTINL-WFTYEQLWSA-N	C7H8O5	C(/C=C/C=C(/C(=O)O)\O)C(=O)O	Medium-chain fatty acids	142.7057852
2-Hydroxyhepta-2,4-dienedioate|C05600	190.0710734	-1	[M+NH4]+	ZBCBETMBSDTINL-WFTYEQLWSA-N	C7H8O5	C(/C=C/C=C(/C(=O)O)\O)C(=O)O	Medium-chain fatty acids	141.6470475
4-Hydroxy-2-oxo-heptanedioate|C05601	191.0550381	-1	[M+H]+	HNOAJOYERZTSNK-UHFFFAOYSA-N	C7H10O6	C(CC(=O)O)C(CC(=O)C(=O)O)O	Medium-chain keto acids and derivatives	141.7695366
4-Hydroxy-2-oxo-heptanedioate|C05601	173.0444381	-1	[M+H-H2O]+	HNOAJOYERZTSNK-UHFFFAOYSA-N	C7H10O6	C(CC(=O)O)C(CC(=O)C(=O)O)O	Medium-chain keto acids and derivatives	138.0117978
4-Hydroxy-2-oxo-heptanedioate|C05601	213.0370381	-1	[M+Na]+	HNOAJOYERZTSNK-UHFFFAOYSA-N	C7H10O6	C(CC(=O)O)C(CC(=O)C(=O)O)O	Medium-chain keto acids and derivatives	146.2705844
4-Hydroxy-2-oxo-heptanedioate|C05601	208.0816381	-1	[M+NH4]+	HNOAJOYERZTSNK-UHFFFAOYSA-N	C7H10O6	C(CC(=O)O)C(CC(=O)C(=O)O)O	Medium-chain keto acids and derivatives	145.2641712
2-Carboxy-2,3-dihydro-5,6-dihydroxyindole|C05604	196.0604578	-1	[M+H]+	JDWYRSDDJVCWPB-LURJTMIESA-N	C9H9NO4	C1[C@H](NC2=CC(=C(C=C21)O)O)C(=O)O	Indolecarboxylic acids	143.0244241
2-Carboxy-2,3-dihydro-5,6-dihydroxyindole|C05604	178.0498578	-1	[M+H-H2O]+	JDWYRSDDJVCWPB-LURJTMIESA-N	C9H9NO4	C1[C@H](NC2=CC(=C(C=C21)O)O)C(=O)O	Indolecarboxylic acids	138.7793122
2-Carboxy-2,3-dihydro-5,6-dihydroxyindole|C05604	218.0424578	-1	[M+Na]+	JDWYRSDDJVCWPB-LURJTMIESA-N	C9H9NO4	C1[C@H](NC2=CC(=C(C=C21)O)O)C(=O)O	Indolecarboxylic acids	148.1168858
2-Carboxy-2,3-dihydro-5,6-dihydroxyindole|C05604	213.0870578	-1	[M+NH4]+	JDWYRSDDJVCWPB-LURJTMIESA-N	C9H9NO4	C1[C@H](NC2=CC(=C(C=C21)O)O)C(=O)O	Indolecarboxylic acids	146.9774882
Phenyllactate|C05607	167.0702943	-1	[M+H]+	VOXXWSYKYCBWHO-MRVPVSSYSA-N	C9H10O3	C1=CC=C(C=C1)C[C@H](C(=O)O)O	Phenylpropanoic acids	136.5315323
Phenyllactate|C05607	149.0596943	-1	[M+H-H2O]+	VOXXWSYKYCBWHO-MRVPVSSYSA-N	C9H10O3	C1=CC=C(C=C1)C[C@H](C(=O)O)O	Phenylpropanoic acids	132.1575674
Phenyllactate|C05607	189.0522943	-1	[M+Na]+	VOXXWSYKYCBWHO-MRVPVSSYSA-N	C9H10O3	C1=CC=C(C=C1)C[C@H](C(=O)O)O	Phenylpropanoic acids	141.7834135
Phenyllactate|C05607	184.0968943	-1	[M+NH4]+	VOXXWSYKYCBWHO-MRVPVSSYSA-N	C9H10O3	C1=CC=C(C=C1)C[C@H](C(=O)O)O	Phenylpropanoic acids	140.6078761
4-Hydroxycinnamyl aldehyde|C05608	149.0597296	-1	[M+H]+	CJXMVKYNVIGQBS-OWOJBTEDSA-N	C9H8O2	C1=CC(=CC=C1/C=C/C=O)O	Cinnamaldehydes	131.0599672
4-Hydroxycinnamyl aldehyde|C05608	131.0491296	-1	[M+H-H2O]+	CJXMVKYNVIGQBS-OWOJBTEDSA-N	C9H8O2	C1=CC(=CC=C1/C=C/C=O)O	Cinnamaldehydes	126.4885989
4-Hydroxycinnamyl aldehyde|C05608	171.0417296	-1	[M+Na]+	CJXMVKYNVIGQBS-OWOJBTEDSA-N	C9H8O2	C1=CC(=CC=C1/C=C/C=O)O	Cinnamaldehydes	136.5541593
4-Hydroxycinnamyl aldehyde|C05608	166.0863296	-1	[M+NH4]+	CJXMVKYNVIGQBS-OWOJBTEDSA-N	C9H8O2	C1=CC(=CC=C1/C=C/C=O)O	Cinnamaldehydes	135.3238707
Sinapoyl aldehyde|C05610	209.080859	-1	[M+H]+	CDICDSOGTRCHMG-ONEGZZNKSA-N	C11H12O4	COC1=CC(=CC(=C1O)OC)/C=C/C=O	Methoxyphenols	146.0869913
Sinapoyl aldehyde|C05610	191.070259	-1	[M+H-H2O]+	CDICDSOGTRCHMG-ONEGZZNKSA-N	C11H12O4	COC1=CC(=CC(=C1O)OC)/C=C/C=O	Methoxyphenols	142.0015901
Sinapoyl aldehyde|C05610	231.062859	-1	[M+Na]+	CDICDSOGTRCHMG-ONEGZZNKSA-N	C11H12O4	COC1=CC(=CC(=C1O)OC)/C=C/C=O	Methoxyphenols	150.984478
Sinapoyl aldehyde|C05610	226.107459	-1	[M+NH4]+	CDICDSOGTRCHMG-ONEGZZNKSA-N	C11H12O4	COC1=CC(=CC(=C1O)OC)/C=C/C=O	Methoxyphenols	149.8890338
Benzylformate|C05613	137.0597296	-1	[M+H]+	UYWQUFXKFGHYNT-UHFFFAOYSA-N	C8H8O2	C1=CC=C(C=C1)COC=O	Benzyloxycarbonyls	128.0987013
Benzylformate|C05613	119.0491296	-1	[M+H-H2O]+	UYWQUFXKFGHYNT-UHFFFAOYSA-N	C8H8O2	C1=CC=C(C=C1)COC=O	Benzyloxycarbonyls	123.4584136
Benzylformate|C05613	159.0417296	-1	[M+Na]+	UYWQUFXKFGHYNT-UHFFFAOYSA-N	C8H8O2	C1=CC=C(C=C1)COC=O	Benzyloxycarbonyls	133.6779735
Benzylformate|C05613	154.0863296	-1	[M+NH4]+	UYWQUFXKFGHYNT-UHFFFAOYSA-N	C8H8O2	C1=CC=C(C=C1)COC=O	Benzyloxycarbonyls	132.4284151
3-O-Methylgallate|C05616	185.0444734	-1	[M+H]+	KWCCUYSXAYTNKA-UHFFFAOYSA-N	C8H8O5	COC1=CC(=CC(=C1O)O)C(=O)O	Gallic acid and derivatives	139.4679216
3-O-Methylgallate|C05616	167.0338734	-1	[M+H-H2O]+	KWCCUYSXAYTNKA-UHFFFAOYSA-N	C8H8O5	COC1=CC(=CC(=C1O)O)C(=O)O	Gallic acid and derivatives	135.2174002
3-O-Methylgallate|C05616	207.0264734	-1	[M+Na]+	KWCCUYSXAYTNKA-UHFFFAOYSA-N	C8H8O5	COC1=CC(=CC(=C1O)O)C(=O)O	Gallic acid and derivatives	144.5680245
3-O-Methylgallate|C05616	202.0710734	-1	[M+NH4]+	KWCCUYSXAYTNKA-UHFFFAOYSA-N	C8H8O5	COC1=CC(=CC(=C1O)O)C(=O)O	Gallic acid and derivatives	143.4268057
3-Chlorocatechol|C05618	145.0051071	-1	[M+H]+	GQKDZDYQXPOXEM-UHFFFAOYSA-N	C6H5ClO2	C1=CC(=C(C(=C1)Cl)O)O	3-chlorocatechols	128.7253528
3-Chlorocatechol|C05618	126.9945071	-1	[M+H-H2O]+	GQKDZDYQXPOXEM-UHFFFAOYSA-N	C6H5ClO2	C1=CC(=C(C(=C1)Cl)O)O	3-chlorocatechols	124.020426
3-Chlorocatechol|C05618	166.9871071	-1	[M+Na]+	GQKDZDYQXPOXEM-UHFFFAOYSA-N	C6H5ClO2	C1=CC(=C(C(=C1)Cl)O)O	3-chlorocatechols	134.3831256
3-Chlorocatechol|C05618	162.0317071	-1	[M+NH4]+	GQKDZDYQXPOXEM-UHFFFAOYSA-N	C6H5ClO2	C1=CC(=C(C(=C1)Cl)O)O	3-chlorocatechols	133.1159092
5-Hydroxyferulic acid methyl ester|C05619	211.0601235	-1	[M+H]+	YFXWTVLDSKSYLW-NSCUHMNNSA-N	C10H10O5	COC1=CC(=CC(=C1O)O)/C=C/C(=O)O	Hydroxycinnamic acids	145.7705352
5-Hydroxyferulic acid methyl ester|C05619	193.0495235	-1	[M+H-H2O]+	YFXWTVLDSKSYLW-NSCUHMNNSA-N	C10H10O5	COC1=CC(=CC(=C1O)O)/C=C/C(=O)O	Hydroxycinnamic acids	141.7104922
5-Hydroxyferulic acid methyl ester|C05619	233.0421235	-1	[M+Na]+	YFXWTVLDSKSYLW-NSCUHMNNSA-N	C10H10O5	COC1=CC(=CC(=C1O)O)/C=C/C(=O)O	Hydroxycinnamic acids	150.6367895
5-Hydroxyferulic acid methyl ester|C05619	228.0867235	-1	[M+NH4]+	YFXWTVLDSKSYLW-NSCUHMNNSA-N	C10H10O5	COC1=CC(=CC(=C1O)O)/C=C/C(=O)O	Hydroxycinnamic acids	149.5484127
Malonylapiin|C05622	651.1555997	-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	236.1636489
Malonylapiin|C05622	633.1449997	-1	[M+H-H2O]+	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	235.2150325
Malonylapiin|C05622	673.1375997	-1	[M+Na]+	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	237.236829
Malonylapiin|C05622	668.1821997	-1	[M+NH4]+	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	237.0030084
Quercetin 3-O-glucoside|C05623	465.1027762	-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	204.9203056
Quercetin 3-O-glucoside|C05623	447.0921762	-1	[M+H-H2O]+	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	202.5639686
Quercetin 3-O-glucoside|C05623	487.0847762	-1	[M+Na]+	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	207.7020588
Quercetin 3-O-glucoside|C05623	482.1293762	-1	[M+NH4]+	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	207.0840298
Rutin|C05625	611.1606851	-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	231.926346
Rutin|C05625	593.1500851	-1	[M+H-H2O]+	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	230.7020904
Rutin|C05625	633.1426851	-1	[M+Na]+	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	233.3331392
Rutin|C05625	628.1872851	-1	[M+NH4]+	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	233.0243888
4-Hydroxystyrene|C05627	121.0648149	-1	[M+H]+	FUGYGGDSWSUORM-UHFFFAOYSA-N	C8H8O	C=CC1=CC=C(C=C1)O	Styrenes	122.5764417
4-Hydroxystyrene|C05627	103.0542149	-1	[M+H-H2O]+	FUGYGGDSWSUORM-UHFFFAOYSA-N	C8H8O	C=CC1=CC=C(C=C1)O	Styrenes	117.6275297
4-Hydroxystyrene|C05627	143.0468149	-1	[M+Na]+	FUGYGGDSWSUORM-UHFFFAOYSA-N	C8H8O	C=CC1=CC=C(C=C1)O	Styrenes	128.5342003
4-Hydroxystyrene|C05627	138.0914149	-1	[M+NH4]+	FUGYGGDSWSUORM-UHFFFAOYSA-N	C8H8O	C=CC1=CC=C(C=C1)O	Styrenes	127.1991532
Phenylpropanoate|C05629	151.0753796	-1	[M+H]+	XMIIGOLPHOKFCH-UHFFFAOYSA-N	C9H10O2	C1=CC=C(C=C1)CCC(=O)O	Phenylpropanoic acids	131.7443296
Phenylpropanoate|C05629	133.0647796	-1	[M+H-H2O]+	XMIIGOLPHOKFCH-UHFFFAOYSA-N	C9H10O2	C1=CC=C(C=C1)CCC(=O)O	Phenylpropanoic acids	127.2281765
Phenylpropanoate|C05629	173.0573796	-1	[M+Na]+	XMIIGOLPHOKFCH-UHFFFAOYSA-N	C9H10O2	C1=CC=C(C=C1)CCC(=O)O	Phenylpropanoic acids	137.1709949
Phenylpropanoate|C05629	168.1019796	-1	[M+NH4]+	XMIIGOLPHOKFCH-UHFFFAOYSA-N	C9H10O2	C1=CC=C(C=C1)CCC(=O)O	Phenylpropanoic acids	135.9559406
Eriodictyol|C05631	289.0706882	-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	166.5733969
Eriodictyol|C05631	271.0600882	-1	[M+H-H2O]+	SBHXYTNGIZCORC-ZDUSSCGKSA-N	C15H12O6	C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O	Flavanones	162.8471081
Eriodictyol|C05631	311.0526882	-1	[M+Na]+	SBHXYTNGIZCORC-ZDUSSCGKSA-N	C15H12O6	C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O	Flavanones	171.0284618
Eriodictyol|C05631	306.0972882	-1	[M+NH4]+	SBHXYTNGIZCORC-ZDUSSCGKSA-N	C15H12O6	C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O	Flavanones	170.0331352
5-Hydroxyindoleacetaldehyde|C05634	176.0706286	-1	[M+H]+	OBFAPCIUSYHFIE-UHFFFAOYSA-N	C10H9NO2	C1=CC2=C(C=C1O)C(=CN2)CC=O	Hydroxyindoles	137.7881032
5-Hydroxyindoleacetaldehyde|C05634	158.0600286	-1	[M+H-H2O]+	OBFAPCIUSYHFIE-UHFFFAOYSA-N	C10H9NO2	C1=CC2=C(C=C1O)C(=CN2)CC=O	Hydroxyindoles	133.3616473
5-Hydroxyindoleacetaldehyde|C05634	198.0526286	-1	[M+Na]+	OBFAPCIUSYHFIE-UHFFFAOYSA-N	C10H9NO2	C1=CC2=C(C=C1O)C(=CN2)CC=O	Hydroxyindoles	143.1033031
5-Hydroxyindoleacetaldehyde|C05634	193.0972286	-1	[M+NH4]+	OBFAPCIUSYHFIE-UHFFFAOYSA-N	C10H9NO2	C1=CC2=C(C=C1O)C(=CN2)CC=O	Hydroxyindoles	141.9135637
5-Hydroxyindoleacetate|C05635	192.0655432	-1	[M+H]+	DUUGKQCEGZLZNO-UHFFFAOYSA-N	C10H9NO3	C1=CC2=C(C=C1O)C(=CN2)CC(=O)O	Indole-3-acetic acid derivatives	141.1615311
5-Hydroxyindoleacetate|C05635	174.0549432	-1	[M+H-H2O]+	DUUGKQCEGZLZNO-UHFFFAOYSA-N	C10H9NO3	C1=CC2=C(C=C1O)C(=CN2)CC(=O)O	Indole-3-acetic acid derivatives	136.8745682
5-Hydroxyindoleacetate|C05635	214.0475432	-1	[M+Na]+	DUUGKQCEGZLZNO-UHFFFAOYSA-N	C10H9NO3	C1=CC2=C(C=C1O)C(=CN2)CC(=O)O	Indole-3-acetic acid derivatives	146.305448
5-Hydroxyindoleacetate|C05635	209.0921432	-1	[M+NH4]+	DUUGKQCEGZLZNO-UHFFFAOYSA-N	C10H9NO3	C1=CC2=C(C=C1O)C(=CN2)CC(=O)O	Indole-3-acetic acid derivatives	145.1544159
3-Hydroxykynurenamine|C05636	181.0971777	-1	[M+H]+	ODOPEICAGBYCFH-UHFFFAOYSA-N	C9H12N2O2	C1=CC(=C(C(=C1)O)N)C(=O)CCN	Alkyl-phenylketones	140.3161685
3-Hydroxykynurenamine|C05636	163.0865777	-1	[M+H-H2O]+	ODOPEICAGBYCFH-UHFFFAOYSA-N	C9H12N2O2	C1=CC(=C(C(=C1)O)N)C(=O)CCN	Alkyl-phenylketones	136.0907765
3-Hydroxykynurenamine|C05636	203.0791777	-1	[M+Na]+	ODOPEICAGBYCFH-UHFFFAOYSA-N	C9H12N2O2	C1=CC(=C(C(=C1)O)N)C(=O)CCN	Alkyl-phenylketones	145.3858331
3-Hydroxykynurenamine|C05636	198.1237777	-1	[M+NH4]+	ODOPEICAGBYCFH-UHFFFAOYSA-N	C9H12N2O2	C1=CC(=C(C(=C1)O)N)C(=O)CCN	Alkyl-phenylketones	144.2514534
4,8-Dihydroxyquinoline|C05637	162.0549785	-1	[M+H]+	PYELIMVFIITPER-UHFFFAOYSA-N	C9H7NO2	C1=CC2=C(C(=C1)O)NC=CC2=O	Hydroxyquinolones	132.2448157
4,8-Dihydroxyquinoline|C05637	144.0443785	-1	[M+H-H2O]+	PYELIMVFIITPER-UHFFFAOYSA-N	C9H7NO2	C1=CC2=C(C(=C1)O)NC=CC2=O	Hydroxyquinolones	127.5014351
4,8-Dihydroxyquinoline|C05637	184.0369785	-1	[M+Na]+	PYELIMVFIITPER-UHFFFAOYSA-N	C9H7NO2	C1=CC2=C(C(=C1)O)NC=CC2=O	Hydroxyquinolones	137.9483248
4,8-Dihydroxyquinoline|C05637	179.0815785	-1	[M+NH4]+	PYELIMVFIITPER-UHFFFAOYSA-N	C9H7NO2	C1=CC2=C(C(=C1)O)NC=CC2=O	Hydroxyquinolones	136.6709121
5-Hydroxykynurenamine|C05638	181.0971777	-1	[M+H]+	JANBBPTXDKFOQR-UHFFFAOYSA-N	C9H12N2O2	C1=CC(=C(C=C1O)C(=O)CCN)N	Alkyl-phenylketones	140.1828571
5-Hydroxykynurenamine|C05638	163.0865777	-1	[M+H-H2O]+	JANBBPTXDKFOQR-UHFFFAOYSA-N	C9H12N2O2	C1=CC(=C(C=C1O)C(=O)CCN)N	Alkyl-phenylketones	135.9581728
5-Hydroxykynurenamine|C05638	203.0791777	-1	[M+Na]+	JANBBPTXDKFOQR-UHFFFAOYSA-N	C9H12N2O2	C1=CC(=C(C=C1O)C(=O)CCN)N	Alkyl-phenylketones	145.2516779
5-Hydroxykynurenamine|C05638	198.1237777	-1	[M+NH4]+	JANBBPTXDKFOQR-UHFFFAOYSA-N	C9H12N2O2	C1=CC(=C(C=C1O)C(=O)CCN)N	Alkyl-phenylketones	144.1174865
4,6-Dihydroxyquinoline|C05639	162.0549785	-1	[M+H]+	XFALURCRIGINGT-UHFFFAOYSA-N	C9H7NO2	C1=CC2=C(C=C1O)C(=O)C=CN2	Hydroxyquinolones	132.6141742
4,6-Dihydroxyquinoline|C05639	144.0443785	-1	[M+H-H2O]+	XFALURCRIGINGT-UHFFFAOYSA-N	C9H7NO2	C1=CC2=C(C=C1O)C(=O)C=CN2	Hydroxyquinolones	127.890626
4,6-Dihydroxyquinoline|C05639	184.0369785	-1	[M+Na]+	XFALURCRIGINGT-UHFFFAOYSA-N	C9H7NO2	C1=CC2=C(C=C1O)C(=O)C=CN2	Hydroxyquinolones	138.2934007
4,6-Dihydroxyquinoline|C05639	179.0815785	-1	[M+NH4]+	XFALURCRIGINGT-UHFFFAOYSA-N	C9H7NO2	C1=CC2=C(C=C1O)C(=O)C=CN2	Hydroxyquinolones	137.0214691
Cinnavalininate|C05640	301.045536	-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	164.9924005
Cinnavalininate|C05640	283.034936	-1	[M+H-H2O]+	FSBKJYLVDRVPTK-UHFFFAOYSA-N	C14H8N2O6	C1=CC(=C2C(=C1)OC3=CC(=O)C(=C(C3=N2)C(=O)O)N)C(=O)O	Phenoxazines	161.615867
Cinnavalininate|C05640	323.027536	-1	[M+Na]+	FSBKJYLVDRVPTK-UHFFFAOYSA-N	C14H8N2O6	C1=CC(=C2C(=C1)OC3=CC(=O)C(=C(C3=N2)C(=O)O)N)C(=O)O	Phenoxazines	169.0203282
Cinnavalininate|C05640	318.072136	-1	[M+NH4]+	FSBKJYLVDRVPTK-UHFFFAOYSA-N	C14H8N2O6	C1=CC(=C2C(=C1)OC3=CC(=O)C(=C(C3=N2)C(=O)O)N)C(=O)O	Phenoxazines	168.1213085
5-(3'-Carboxy-3'-oxopropenyl)-4,6-dihydroxypicolinate|C05641	254.0295516	-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	153.8721506
5-(3'-Carboxy-3'-oxopropenyl)-4,6-dihydroxypicolinate|C05641	236.0189516	-1	[M+H-H2O]+	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	150.1157868
5-(3'-Carboxy-3'-oxopropenyl)-4,6-dihydroxypicolinate|C05641	276.0115516	-1	[M+Na]+	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	158.3660248
5-(3'-Carboxy-3'-oxopropenyl)-4,6-dihydroxypicolinate|C05641	271.0561516	-1	[M+NH4]+	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	157.3617512
Formyl-N-acetyl-5-methoxykynurenamine|C05642	265.1183071	-1	[M+H]+	JYWNYMJKURVPFH-UHFFFAOYSA-N	C13H16N2O4	CC(=O)NCCC(=O)C1=C(C=CC(=C1)OC)NC=O	Alkyl-phenylketones	160.5969592
Formyl-N-acetyl-5-methoxykynurenamine|C05642	247.1077071	-1	[M+H-H2O]+	JYWNYMJKURVPFH-UHFFFAOYSA-N	C13H16N2O4	CC(=O)NCCC(=O)C1=C(C=CC(=C1)OC)NC=O	Alkyl-phenylketones	157.0859235
Formyl-N-acetyl-5-methoxykynurenamine|C05642	287.1003071	-1	[M+Na]+	JYWNYMJKURVPFH-UHFFFAOYSA-N	C13H16N2O4	CC(=O)NCCC(=O)C1=C(C=CC(=C1)OC)NC=O	Alkyl-phenylketones	164.79151
Formyl-N-acetyl-5-methoxykynurenamine|C05642	282.1449071	-1	[M+NH4]+	JYWNYMJKURVPFH-UHFFFAOYSA-N	C13H16N2O4	CC(=O)NCCC(=O)C1=C(C=CC(=C1)OC)NC=O	Alkyl-phenylketones	163.8546972
6-Hydroxymelatonin|C05643	249.1233925	-1	[M+H]+	OMYMRCXOJJZYKE-UHFFFAOYSA-N	C13H16N2O3	CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)O	Hydroxyindoles	156.7946418
6-Hydroxymelatonin|C05643	231.1127925	-1	[M+H-H2O]+	OMYMRCXOJJZYKE-UHFFFAOYSA-N	C13H16N2O3	CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)O	Hydroxyindoles	153.0882675
6-Hydroxymelatonin|C05643	271.1053925	-1	[M+Na]+	OMYMRCXOJJZYKE-UHFFFAOYSA-N	C13H16N2O3	CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)O	Hydroxyindoles	161.2275178
6-Hydroxymelatonin|C05643	266.1499925	-1	[M+NH4]+	OMYMRCXOJJZYKE-UHFFFAOYSA-N	C13H16N2O3	CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)O	Hydroxyindoles	160.2369927
3-Methylindolepyruvate|C05644	218.0811933	-1	[M+H]+	VSANSNPZLCXLRK-UHFFFAOYSA-N	C12H11NO3	CC(C1=CNC2=CC=CC=C21)C(=O)C(=O)O	3-alkylindoles	147.4638861
3-Methylindolepyruvate|C05644	200.0705933	-1	[M+H-H2O]+	VSANSNPZLCXLRK-UHFFFAOYSA-N	C12H11NO3	CC(C1=CNC2=CC=CC=C21)C(=O)C(=O)O	3-alkylindoles	143.3758029
3-Methylindolepyruvate|C05644	240.0631933	-1	[M+Na]+	VSANSNPZLCXLRK-UHFFFAOYSA-N	C12H11NO3	CC(C1=CNC2=CC=CC=C21)C(=O)C(=O)O	3-alkylindoles	152.3638097
3-Methylindolepyruvate|C05644	235.1077933	-1	[M+NH4]+	VSANSNPZLCXLRK-UHFFFAOYSA-N	C12H11NO3	CC(C1=CNC2=CC=CC=C21)C(=O)C(=O)O	3-alkylindoles	151.2678958
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoate|C05645	224.0553725	-1	[M+H]+	YCJNYHCCOXVYAF-UHFFFAOYSA-N	C10H9NO5	C1=CC(=C(C(=C1)O)N)C(=O)CC(=O)C(=O)O	Alkyl-phenylketones	148.3707643
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoate|C05645	206.0447725	-1	[M+H-H2O]+	YCJNYHCCOXVYAF-UHFFFAOYSA-N	C10H9NO5	C1=CC(=C(C(=C1)O)N)C(=O)CC(=O)C(=O)O	Alkyl-phenylketones	144.4506313
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoate|C05645	246.0373725	-1	[M+Na]+	YCJNYHCCOXVYAF-UHFFFAOYSA-N	C10H9NO5	C1=CC(=C(C(=C1)O)N)C(=O)CC(=O)C(=O)O	Alkyl-phenylketones	153.0657383
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoate|C05645	241.0819725	-1	[M+NH4]+	YCJNYHCCOXVYAF-UHFFFAOYSA-N	C10H9NO5	C1=CC(=C(C(=C1)O)N)C(=O)CC(=O)C(=O)O	Alkyl-phenylketones	152.0160193
5-Hydroxyindolepyruvate|C05646	220.0604578	-1	[M+H]+	HKNXPMPZYQXTDD-UHFFFAOYSA-N	C11H9NO4	C1=CC2=C(C=C1O)C(=CN2)CC(=O)C(=O)O	Indolyl carboxylic acids and derivatives	147.497784
5-Hydroxyindolepyruvate|C05646	202.0498578	-1	[M+H-H2O]+	HKNXPMPZYQXTDD-UHFFFAOYSA-N	C11H9NO4	C1=CC2=C(C=C1O)C(=CN2)CC(=O)C(=O)O	Indolyl carboxylic acids and derivatives	143.4489182
5-Hydroxyindolepyruvate|C05646	242.0424578	-1	[M+Na]+	HKNXPMPZYQXTDD-UHFFFAOYSA-N	C11H9NO4	C1=CC2=C(C=C1O)C(=CN2)CC(=O)C(=O)O	Indolyl carboxylic acids and derivatives	152.3496291
5-Hydroxyindolepyruvate|C05646	237.0870578	-1	[M+NH4]+	HKNXPMPZYQXTDD-UHFFFAOYSA-N	C11H9NO4	C1=CC2=C(C=C1O)C(=CN2)CC(=O)C(=O)O	Indolyl carboxylic acids and derivatives	151.2645733
Formyl-5-hydroxykynurenamine|C05647	209.0920923	-1	[M+H]+	CKAXPTWYSHDIBN-UHFFFAOYSA-N	C10H12N2O3	C1=CC(=C(C=C1O)C(=O)CCN)NC=O	Alkyl-phenylketones	146.1186795
Formyl-5-hydroxykynurenamine|C05647	191.0814923	-1	[M+H-H2O]+	CKAXPTWYSHDIBN-UHFFFAOYSA-N	C10H12N2O3	C1=CC(=C(C=C1O)C(=O)CCN)NC=O	Alkyl-phenylketones	142.1493888
Formyl-5-hydroxykynurenamine|C05647	231.0740923	-1	[M+Na]+	CKAXPTWYSHDIBN-UHFFFAOYSA-N	C10H12N2O3	C1=CC(=C(C=C1O)C(=O)CCN)NC=O	Alkyl-phenylketones	150.8743489
Formyl-5-hydroxykynurenamine|C05647	226.1186923	-1	[M+NH4]+	CKAXPTWYSHDIBN-UHFFFAOYSA-N	C10H12N2O3	C1=CC(=C(C=C1O)C(=O)CCN)NC=O	Alkyl-phenylketones	149.8108825
5-Hydroxy-N-formylkynurenine|C05648	253.0819216	-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	155.9397056
5-Hydroxy-N-formylkynurenine|C05648	235.0713216	-1	[M+H-H2O]+	LSTOUSIIVKMJBU-QMMMGPOBSA-N	C11H12N2O5	C1=CC(=C(C=C1O)C(=O)C[C@@H](C(=O)O)N)NC=O	Alkyl-phenylketones	152.3099779
5-Hydroxy-N-formylkynurenine|C05648	275.0639216	-1	[M+Na]+	LSTOUSIIVKMJBU-QMMMGPOBSA-N	C11H12N2O5	C1=CC(=C(C=C1O)C(=O)C[C@@H](C(=O)O)N)NC=O	Alkyl-phenylketones	160.2790929
5-Hydroxy-N-formylkynurenine|C05648	270.1085216	-1	[M+NH4]+	LSTOUSIIVKMJBU-QMMMGPOBSA-N	C11H12N2O5	C1=CC(=C(C=C1O)C(=O)C[C@@H](C(=O)O)N)NC=O	Alkyl-phenylketones	159.3096358
Dihydropteridine|C05649	135.0665462	-1	[M+H]+	KVDQMARGGBLIJM-UHFFFAOYSA-N	C6H6N4	C1CN=C2C(=N1)C=NC=N2	Pteridines and derivatives	126.631675
Dihydropteridine|C05649	117.0559462	-1	[M+H-H2O]+	KVDQMARGGBLIJM-UHFFFAOYSA-N	C6H6N4	C1CN=C2C(=N1)C=NC=N2	Pteridines and derivatives	121.7577894
Dihydropteridine|C05649	157.0485462	-1	[M+Na]+	KVDQMARGGBLIJM-UHFFFAOYSA-N	C6H6N4	C1CN=C2C(=N1)C=NC=N2	Pteridines and derivatives	132.4973767
Dihydropteridine|C05649	152.0931462	-1	[M+NH4]+	KVDQMARGGBLIJM-UHFFFAOYSA-N	C6H6N4	C1CN=C2C(=N1)C=NC=N2	Pteridines and derivatives	131.1831264
Tetrahydropteridine|C05650	137.0821963	-1	[M+H]+	IDAICLIJTRXNER-UHFFFAOYSA-N	C6H8N4	C1CNC2=NC=NC=C2N1	Pteridines and derivatives	129.4258545
Tetrahydropteridine|C05650	119.0715963	-1	[M+H-H2O]+	IDAICLIJTRXNER-UHFFFAOYSA-N	C6H8N4	C1CNC2=NC=NC=C2N1	Pteridines and derivatives	124.613404
Tetrahydropteridine|C05650	159.0641963	-1	[M+Na]+	IDAICLIJTRXNER-UHFFFAOYSA-N	C6H8N4	C1CNC2=NC=NC=C2N1	Pteridines and derivatives	135.2160481
Tetrahydropteridine|C05650	154.1087963	-1	[M+NH4]+	IDAICLIJTRXNER-UHFFFAOYSA-N	C6H8N4	C1CNC2=NC=NC=C2N1	Pteridines and derivatives	133.9188687
5-Hydroxykynurenine|C05651	225.087007	-1	[M+H]+	OTDQYOVYQQZAJL-QMMMGPOBSA-N	C10H12N2O4	C1=CC(=C(C=C1O)C(=O)C[C@@H](C(=O)O)N)N	Alkyl-phenylketones	150.2333206
5-Hydroxykynurenine|C05651	207.076407	-1	[M+H-H2O]+	OTDQYOVYQQZAJL-QMMMGPOBSA-N	C10H12N2O4	C1=CC(=C(C=C1O)C(=O)C[C@@H](C(=O)O)N)N	Alkyl-phenylketones	146.3695948
5-Hydroxykynurenine|C05651	247.069007	-1	[M+Na]+	OTDQYOVYQQZAJL-QMMMGPOBSA-N	C10H12N2O4	C1=CC(=C(C=C1O)C(=O)C[C@@H](C(=O)O)N)N	Alkyl-phenylketones	154.8593367
5-Hydroxykynurenine|C05651	242.113607	-1	[M+NH4]+	OTDQYOVYQQZAJL-QMMMGPOBSA-N	C10H12N2O4	C1=CC(=C(C=C1O)C(=O)C[C@@H](C(=O)O)N)N	Alkyl-phenylketones	153.8251725
4-(2-Amino-5-hydroxyphenyl)-2,4-dioxobutanoate|C05652	224.0553725	-1	[M+H]+	MISPYSDHCLFNAO-UHFFFAOYSA-N	C10H9NO5	C1=CC(=C(C=C1O)C(=O)CC(=O)C(=O)O)N	Alkyl-phenylketones	148.2606562
4-(2-Amino-5-hydroxyphenyl)-2,4-dioxobutanoate|C05652	206.0447725	-1	[M+H-H2O]+	MISPYSDHCLFNAO-UHFFFAOYSA-N	C10H9NO5	C1=CC(=C(C=C1O)C(=O)CC(=O)C(=O)O)N	Alkyl-phenylketones	144.3410098
4-(2-Amino-5-hydroxyphenyl)-2,4-dioxobutanoate|C05652	246.0373725	-1	[M+Na]+	MISPYSDHCLFNAO-UHFFFAOYSA-N	C10H9NO5	C1=CC(=C(C=C1O)C(=O)CC(=O)C(=O)O)N	Alkyl-phenylketones	152.955058
4-(2-Amino-5-hydroxyphenyl)-2,4-dioxobutanoate|C05652	241.0819725	-1	[M+NH4]+	MISPYSDHCLFNAO-UHFFFAOYSA-N	C10H9NO5	C1=CC(=C(C=C1O)C(=O)CC(=O)C(=O)O)N	Alkyl-phenylketones	151.9054659
Formylanthranilate|C05653	166.0498931	-1	[M+H]+	LLLPDUXGHXIXIW-UHFFFAOYSA-N	C8H7NO3	C1=CC=C(C(=C1)C(=O)O)NC=O	Benzoic acids	135.4381586
Formylanthranilate|C05653	148.0392931	-1	[M+H-H2O]+	LLLPDUXGHXIXIW-UHFFFAOYSA-N	C8H7NO3	C1=CC=C(C(=C1)C(=O)O)NC=O	Benzoic acids	131.0563363
Formylanthranilate|C05653	188.0318931	-1	[M+Na]+	LLLPDUXGHXIXIW-UHFFFAOYSA-N	C8H7NO3	C1=CC=C(C(=C1)C(=O)O)NC=O	Benzoic acids	140.6997585
Formylanthranilate|C05653	183.0764931	-1	[M+NH4]+	LLLPDUXGHXIXIW-UHFFFAOYSA-N	C8H7NO3	C1=CC=C(C(=C1)C(=O)O)NC=O	Benzoic acids	139.5220182
5-(2'-Formylethyl)-4,6-dihydroxypicolinate|C05654	212.0553725	-1	[M+H]+	KJVDAGWOPCLJNY-UHFFFAOYSA-N	C9H9NO5	C1=C(NC(=O)C(=C1O)CCC=O)C(=O)O	5-alkyl-2-carboxypyrimidines	145.430394
5-(2'-Formylethyl)-4,6-dihydroxypicolinate|C05654	194.0447725	-1	[M+H-H2O]+	KJVDAGWOPCLJNY-UHFFFAOYSA-N	C9H9NO5	C1=C(NC(=O)C(=C1O)CCC=O)C(=O)O	5-alkyl-2-carboxypyrimidines	141.4196606
5-(2'-Formylethyl)-4,6-dihydroxypicolinate|C05654	234.0373725	-1	[M+Na]+	KJVDAGWOPCLJNY-UHFFFAOYSA-N	C9H9NO5	C1=C(NC(=O)C(=C1O)CCC=O)C(=O)O	5-alkyl-2-carboxypyrimidines	150.2365132
5-(2'-Formylethyl)-4,6-dihydroxypicolinate|C05654	229.0819725	-1	[M+NH4]+	KJVDAGWOPCLJNY-UHFFFAOYSA-N	C9H9NO5	C1=C(NC(=O)C(=C1O)CCC=O)C(=O)O	5-alkyl-2-carboxypyrimidines	149.1616871
5-(2'-Carboxyethyl)-4,6-dihydroxypicolinate|C05655	228.0502871	-1	[M+H]+	MEACACCQPBWCOO-UHFFFAOYSA-N	C9H9NO6	C1=C(NC(=O)C(=C1O)CCC(=O)O)C(=O)O	5-alkyl-2-carboxypyrimidines	148.5232822
5-(2'-Carboxyethyl)-4,6-dihydroxypicolinate|C05655	210.0396871	-1	[M+H-H2O]+	MEACACCQPBWCOO-UHFFFAOYSA-N	C9H9NO6	C1=C(NC(=O)C(=C1O)CCC(=O)O)C(=O)O	5-alkyl-2-carboxypyrimidines	144.6315388
5-(2'-Carboxyethyl)-4,6-dihydroxypicolinate|C05655	250.0322871	-1	[M+Na]+	MEACACCQPBWCOO-UHFFFAOYSA-N	C9H9NO6	C1=C(NC(=O)C(=C1O)CCC(=O)O)C(=O)O	5-alkyl-2-carboxypyrimidines	153.1834388
5-(2'-Carboxyethyl)-4,6-dihydroxypicolinate|C05655	245.0768871	-1	[M+NH4]+	MEACACCQPBWCOO-UHFFFAOYSA-N	C9H9NO6	C1=C(NC(=O)C(=C1O)CCC(=O)O)C(=O)O	5-alkyl-2-carboxypyrimidines	152.1415839
5-(3'-Carboxy-3'-oxopropyl)-4,6-dihydroxypicolinate|C05656	256.0452017	-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	154.4408403
5-(3'-Carboxy-3'-oxopropyl)-4,6-dihydroxypicolinate|C05656	238.0346017	-1	[M+H-H2O]+	VWBAKCRPXQBUFQ-UHFFFAOYSA-N	C10H9NO7	C1=C(NC(=O)C(=C1O)CCC(=O)C(=O)O)C(=O)O	5-alkyl-2-carboxypyrimidines	150.7533498
5-(3'-Carboxy-3'-oxopropyl)-4,6-dihydroxypicolinate|C05656	278.0272017	-1	[M+Na]+	VWBAKCRPXQBUFQ-UHFFFAOYSA-N	C10H9NO7	C1=C(NC(=O)C(=C1O)CCC(=O)C(=O)O)C(=O)O	5-alkyl-2-carboxypyrimidines	158.8506977
5-(3'-Carboxy-3'-oxopropyl)-4,6-dihydroxypicolinate|C05656	273.0718017	-1	[M+NH4]+	VWBAKCRPXQBUFQ-UHFFFAOYSA-N	C10H9NO7	C1=C(NC(=O)C(=C1O)CCC(=O)C(=O)O)C(=O)O	5-alkyl-2-carboxypyrimidines	157.8653583
6-Hydroxyindolelactate|C05657	222.0761079	-1	[M+H]+	QVXYTCLWWRPFPW-UHFFFAOYSA-N	C11H11NO4	C1=CC2=C(C=C1O)NC=C2CC(C(=O)O)O	Indolyl carboxylic acids and derivatives	149.6633517
6-Hydroxyindolelactate|C05657	204.0655079	-1	[M+H-H2O]+	QVXYTCLWWRPFPW-UHFFFAOYSA-N	C11H11NO4	C1=CC2=C(C=C1O)NC=C2CC(C(=O)O)O	Indolyl carboxylic acids and derivatives	145.682152
6-Hydroxyindolelactate|C05657	244.0581079	-1	[M+Na]+	QVXYTCLWWRPFPW-UHFFFAOYSA-N	C11H11NO4	C1=CC2=C(C=C1O)NC=C2CC(C(=O)O)O	Indolyl carboxylic acids and derivatives	154.4323882
6-Hydroxyindolelactate|C05657	239.1027079	-1	[M+NH4]+	QVXYTCLWWRPFPW-UHFFFAOYSA-N	C11H11NO4	C1=CC2=C(C=C1O)NC=C2CC(C(=O)O)O	Indolyl carboxylic acids and derivatives	153.3660197
Indoxyl|C05658	134.0600639	-1	[M+H]+	PCKPVGOLPKLUHR-UHFFFAOYSA-N	C8H7NO	C1=CC=C2C(=C1)C(=CN2)O	Hydroxyindoles	126.5585277
Indoxyl|C05658	116.0494639	-1	[M+H-H2O]+	PCKPVGOLPKLUHR-UHFFFAOYSA-N	C8H7NO	C1=CC=C2C(=C1)C(=CN2)O	Hydroxyindoles	121.6329848
Indoxyl|C05658	156.0420639	-1	[M+Na]+	PCKPVGOLPKLUHR-UHFFFAOYSA-N	C8H7NO	C1=CC=C2C(=C1)C(=CN2)O	Hydroxyindoles	132.4867183
Indoxyl|C05658	151.0866639	-1	[M+NH4]+	PCKPVGOLPKLUHR-UHFFFAOYSA-N	C8H7NO	C1=CC=C2C(=C1)C(=CN2)O	Hydroxyindoles	131.1584358
5-Methoxytryptamine|C05659	191.1179132	-1	[M+H]+	JTEJPPKMYBDEMY-UHFFFAOYSA-N	C11H14N2O	COC1=CC2=C(C=C1)NC=C2CCN	Tryptamines and derivatives	142.6070704
5-Methoxytryptamine|C05659	173.1073132	-1	[M+H-H2O]+	JTEJPPKMYBDEMY-UHFFFAOYSA-N	C11H14N2O	COC1=CC2=C(C=C1)NC=C2CCN	Tryptamines and derivatives	138.34108
5-Methoxytryptamine|C05659	213.0999132	-1	[M+Na]+	JTEJPPKMYBDEMY-UHFFFAOYSA-N	C11H14N2O	COC1=CC2=C(C=C1)NC=C2CCN	Tryptamines and derivatives	147.725531
5-Methoxytryptamine|C05659	208.1445132	-1	[M+NH4]+	JTEJPPKMYBDEMY-UHFFFAOYSA-N	C11H14N2O	COC1=CC2=C(C=C1)NC=C2CCN	Tryptamines and derivatives	146.5802235
5-Methoxyindoleacetate|C05660	206.0811933	-1	[M+H]+	COCNDHOPIHDTHK-UHFFFAOYSA-N	C11H11NO3	COC1=CC2=C(C=C1)NC=C2CC(=O)O	Indole-3-acetic acid derivatives	144.851965
5-Methoxyindoleacetate|C05660	188.0705933	-1	[M+H-H2O]+	COCNDHOPIHDTHK-UHFFFAOYSA-N	C11H11NO3	COC1=CC2=C(C=C1)NC=C2CC(=O)O	Indole-3-acetic acid derivatives	140.6826861
5-Methoxyindoleacetate|C05660	228.0631933	-1	[M+Na]+	COCNDHOPIHDTHK-UHFFFAOYSA-N	C11H11NO3	COC1=CC2=C(C=C1)NC=C2CC(=O)O	Indole-3-acetic acid derivatives	149.8514824
5-Methoxyindoleacetate|C05660	223.1077933	-1	[M+NH4]+	COCNDHOPIHDTHK-UHFFFAOYSA-N	C11H11NO3	COC1=CC2=C(C=C1)NC=C2CC(=O)O	Indole-3-acetic acid derivatives	148.7330723
Homoisocitrate|C05662	207.0499527	-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	145.2145647
Homoisocitrate|C05662	189.0393527	-1	[M+H-H2O]+	OEJZZCGRGVFWHK-WVZVXSGGSA-N	C7H10O7	C(CC(=O)O)[C@@H]([C@H](C(=O)O)O)C(=O)O	Tricarboxylic acids and derivatives	141.5751554
Homoisocitrate|C05662	229.0319527	-1	[M+Na]+	OEJZZCGRGVFWHK-WVZVXSGGSA-N	C7H10O7	C(CC(=O)O)[C@@H]([C@H](C(=O)O)O)C(=O)O	Tricarboxylic acids and derivatives	149.5701301
Homoisocitrate|C05662	224.0765527	-1	[M+NH4]+	OEJZZCGRGVFWHK-WVZVXSGGSA-N	C7H10O7	C(CC(=O)O)[C@@H]([C@H](C(=O)O)O)C(=O)O	Tricarboxylic acids and derivatives	148.5966113
6-Hydroxykynurenate|C05663	206.0448078	-1	[M+H]+	CQUUHDQRJWXDPY-UHFFFAOYSA-N	C10H7NO4	C1=CC2=C(C=C1O)C(=O)C=C(N2)C(=O)O	Quinoline carboxylic acids	143.1742925
6-Hydroxykynurenate|C05663	188.0342078	-1	[M+H-H2O]+	CQUUHDQRJWXDPY-UHFFFAOYSA-N	C10H7NO4	C1=CC2=C(C=C1O)C(=O)C=C(N2)C(=O)O	Quinoline carboxylic acids	138.8709972
6-Hydroxykynurenate|C05663	228.0268078	-1	[M+Na]+	CQUUHDQRJWXDPY-UHFFFAOYSA-N	C10H7NO4	C1=CC2=C(C=C1O)C(=O)C=C(N2)C(=O)O	Quinoline carboxylic acids	148.3373557
6-Hydroxykynurenate|C05663	223.0714078	-1	[M+NH4]+	CQUUHDQRJWXDPY-UHFFFAOYSA-N	C10H7NO4	C1=CC2=C(C=C1O)C(=O)C=C(N2)C(=O)O	Quinoline carboxylic acids	147.1820823
3-Aminopropanal|C05665	74.0600639	-1	[M+H]+	PCXDJQZLDDHMGX-UHFFFAOYSA-N	C3H7NO	C(CN)C=O	Alpha-hydrogen aldehydes	122.3241224
3-Aminopropanal|C05665	56.0494639	-1	[M+H-H2O]+	PCXDJQZLDDHMGX-UHFFFAOYSA-N	C3H7NO	C(CN)C=O	Alpha-hydrogen aldehydes	117.8619909
3-Aminopropanal|C05665	96.0420639	-1	[M+Na]+	PCXDJQZLDDHMGX-UHFFFAOYSA-N	C3H7NO	C(CN)C=O	Alpha-hydrogen aldehydes	127.6950786
3-Aminopropanal|C05665	91.0866639	-1	[M+NH4]+	PCXDJQZLDDHMGX-UHFFFAOYSA-N	C3H7NO	C(CN)C=O	Alpha-hydrogen aldehydes	126.4916062
3-Hydroxypropionyl-CoA|C05668	840.1436387	-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	252.3972544
3-Hydroxypropionyl-CoA|C05668	822.1330387	-1	[M+H-H2O]+	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	252.7686307
3-Hydroxypropionyl-CoA|C05668	862.1256387	-1	[M+Na]+	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	251.8786751
3-Hydroxypropionyl-CoA|C05668	857.1702387	-1	[M+NH4]+	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	252.0018023
beta-Nitropropanoate|C05669	120.0291577	-1	[M+H]+	WBLZUCOIBUDNBV-UHFFFAOYSA-N	C3H5NO4	C(C[N+](=O)[O-])C(=O)O	C-nitro compounds	127.7947145
beta-Nitropropanoate|C05669	102.0185577	-1	[M+H-H2O]+	WBLZUCOIBUDNBV-UHFFFAOYSA-N	C3H5NO4	C(C[N+](=O)[O-])C(=O)O	C-nitro compounds	123.5913583
beta-Nitropropanoate|C05669	142.0111577	-1	[M+Na]+	WBLZUCOIBUDNBV-UHFFFAOYSA-N	C3H5NO4	C(C[N+](=O)[O-])C(=O)O	C-nitro compounds	132.845066
beta-Nitropropanoate|C05669	137.0557577	-1	[M+NH4]+	WBLZUCOIBUDNBV-UHFFFAOYSA-N	C3H5NO4	C(C[N+](=O)[O-])C(=O)O	C-nitro compounds	131.7143168
3-Aminopropiononitrile|C05670	71.06039824	-1	[M+H]+	AGSPXMVUFBBBMO-UHFFFAOYSA-N	C3H6N2	C(CN)C#N	Nitriles	121.4109882
3-Aminopropiononitrile|C05670	53.04979824	-1	[M+H-H2O]+	AGSPXMVUFBBBMO-UHFFFAOYSA-N	C3H6N2	C(CN)C#N	Nitriles	116.9362897
3-Aminopropiononitrile|C05670	93.04239824	-1	[M+Na]+	AGSPXMVUFBBBMO-UHFFFAOYSA-N	C3H6N2	C(CN)C#N	Nitriles	126.7975702
3-Aminopropiononitrile|C05670	88.08699824	-1	[M+NH4]+	AGSPXMVUFBBBMO-UHFFFAOYSA-N	C3H6N2	C(CN)C#N	Nitriles	125.5905481
2-Amino-3-phosphonopropanoate|C05672	170.0213091	-1	[M+H]+	LBTABPSJONFLPO-UHFFFAOYSA-N	C3H8NO5P	C(C(C(=O)O)N)P(=O)(O)O	Alpha amino acids	136.1202769
2-Amino-3-phosphonopropanoate|C05672	152.0107091	-1	[M+H-H2O]+	LBTABPSJONFLPO-UHFFFAOYSA-N	C3H8NO5P	C(C(C(=O)O)N)P(=O)(O)O	Alpha amino acids	132.2393811
2-Amino-3-phosphonopropanoate|C05672	192.0033091	-1	[M+Na]+	LBTABPSJONFLPO-UHFFFAOYSA-N	C3H8NO5P	C(C(C(=O)O)N)P(=O)(O)O	Alpha amino acids	140.7730634
2-Amino-3-phosphonopropanoate|C05672	187.0479091	-1	[M+NH4]+	LBTABPSJONFLPO-UHFFFAOYSA-N	C3H8NO5P	C(C(C(=O)O)N)P(=O)(O)O	Alpha amino acids	139.7323114
CMP-2-aminoethylphosphonate|C05673	431.0727663	-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	188.5317177
CMP-2-aminoethylphosphonate|C05673	413.0621663	-1	[M+H-H2O]+	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	186.2944181
CMP-2-aminoethylphosphonate|C05673	453.0547663	-1	[M+Na]+	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	191.1686207
CMP-2-aminoethylphosphonate|C05673	448.0993663	-1	[M+NH4]+	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	190.5832037
CMP-N-trimethyl-2-aminoethylphosphonate|C05674	474.1275415	-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	199.9394733
CMP-N-trimethyl-2-aminoethylphosphonate|C05674	456.1169415	-1	[M+H-H2O]+	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	198.2202451
CMP-N-trimethyl-2-aminoethylphosphonate|C05674	496.1095415	-1	[M+Na]+	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	201.9478434
CMP-N-trimethyl-2-aminoethylphosphonate|C05674	491.1541415	-1	[M+NH4]+	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	201.503741
(2-Amino-1-hydroxyethyl)phosphonate|C05678	142.0263944	-1	[M+H]+	RTTXIBKRJFIBBG-UHFFFAOYSA-N	C2H8NO4P	C(C(O)P(=O)(O)O)N	Organic phosphonic acids	133.4786775
(2-Amino-1-hydroxyethyl)phosphonate|C05678	124.0157944	-1	[M+H-H2O]+	RTTXIBKRJFIBBG-UHFFFAOYSA-N	C2H8NO4P	C(C(O)P(=O)(O)O)N	Organic phosphonic acids	129.4436844
(2-Amino-1-hydroxyethyl)phosphonate|C05678	164.0083944	-1	[M+Na]+	RTTXIBKRJFIBBG-UHFFFAOYSA-N	C2H8NO4P	C(C(O)P(=O)(O)O)N	Organic phosphonic acids	138.3216021
(2-Amino-1-hydroxyethyl)phosphonate|C05678	159.0529944	-1	[M+NH4]+	RTTXIBKRJFIBBG-UHFFFAOYSA-N	C2H8NO4P	C(C(O)P(=O)(O)O)N	Organic phosphonic acids	137.2377945
N-Monomethyl-2-aminoethylphosphonate|C05679	140.0471299	-1	[M+H]+	KMMKKNKMHUQJAW-UHFFFAOYSA-N	C3H10NO3P	CNCCP(=O)(O)O	Organic phosphonic acids	131.5889164
N-Monomethyl-2-aminoethylphosphonate|C05679	122.0365299	-1	[M+H-H2O]+	KMMKKNKMHUQJAW-UHFFFAOYSA-N	C3H10NO3P	CNCCP(=O)(O)O	Organic phosphonic acids	127.5374568
N-Monomethyl-2-aminoethylphosphonate|C05679	162.0291299	-1	[M+Na]+	KMMKKNKMHUQJAW-UHFFFAOYSA-N	C3H10NO3P	CNCCP(=O)(O)O	Organic phosphonic acids	136.452358
N-Monomethyl-2-aminoethylphosphonate|C05679	157.0737299	-1	[M+NH4]+	KMMKKNKMHUQJAW-UHFFFAOYSA-N	C3H10NO3P	CNCCP(=O)(O)O	Organic phosphonic acids	135.3638852
N-Dimethyl-2-aminoethylphosphonate|C05680	154.06278	-1	[M+H]+	QVUUJUCAEDDQDR-UHFFFAOYSA-N	C4H12NO3P	CN(C)CCP(=O)(O)O	Organic phosphonic acids	134.628303
N-Dimethyl-2-aminoethylphosphonate|C05680	136.05218	-1	[M+H-H2O]+	QVUUJUCAEDDQDR-UHFFFAOYSA-N	C4H12NO3P	CN(C)CCP(=O)(O)O	Organic phosphonic acids	130.6953952
N-Dimethyl-2-aminoethylphosphonate|C05680	176.04478	-1	[M+Na]+	QVUUJUCAEDDQDR-UHFFFAOYSA-N	C4H12NO3P	CN(C)CCP(=O)(O)O	Organic phosphonic acids	139.3459674
N-Dimethyl-2-aminoethylphosphonate|C05680	171.08938	-1	[M+NH4]+	QVUUJUCAEDDQDR-UHFFFAOYSA-N	C4H12NO3P	CN(C)CCP(=O)(O)O	Organic phosphonic acids	138.2904578
Phosphonoacetate|C05682	140.9947599	-1	[M+H]+	XUYJLQHKOGNDPB-UHFFFAOYSA-N	C2H5O5P	C(C(=O)O)P(=O)(O)O	Organic phosphonic acids	131.6206224
Phosphonoacetate|C05682	122.9841599	-1	[M+H-H2O]+	XUYJLQHKOGNDPB-UHFFFAOYSA-N	C2H5O5P	C(C(=O)O)P(=O)(O)O	Organic phosphonic acids	127.5391875
Phosphonoacetate|C05682	162.9767599	-1	[M+Na]+	XUYJLQHKOGNDPB-UHFFFAOYSA-N	C2H5O5P	C(C(=O)O)P(=O)(O)O	Organic phosphonic acids	136.5206755
Phosphonoacetate|C05682	158.0213599	-1	[M+NH4]+	XUYJLQHKOGNDPB-UHFFFAOYSA-N	C2H5O5P	C(C(=O)O)P(=O)(O)O	Organic phosphonic acids	135.4239476
Ciliatocholate|C05683	516.3084898	-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	222.0579273
Ciliatocholate|C05683	498.2978898	-1	[M+H-H2O]+	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	220.7110443
Ciliatocholate|C05683	538.2904898	-1	[M+Na]+	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	223.6205944
Ciliatocholate|C05683	533.3350898	-1	[M+NH4]+	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	223.2761182
Selenite|C05684	128.9085652	-1	[M+H]+	MCAHWIHFGHIESP-UHFFFAOYSA-L	O3Se	[O-][Se](=O)[O-]	NA	121.7609497
Selenite|C05684	110.8979652	-1	[M+H-H2O]+	MCAHWIHFGHIESP-UHFFFAOYSA-L	O3Se	[O-][Se](=O)[O-]	NA	117.4066569
Selenite|C05684	150.8905652	-1	[M+Na]+	MCAHWIHFGHIESP-UHFFFAOYSA-L	O3Se	[O-][Se](=O)[O-]	NA	127.0016522
Selenite|C05684	145.9351652	-1	[M+NH4]+	MCAHWIHFGHIESP-UHFFFAOYSA-L	O3Se	[O-][Se](=O)[O-]	NA	125.827406
Adenylylselenate|C05686	475.9716497	-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	191.2907977
Adenylylselenate|C05686	457.9610497	-1	[M+H-H2O]+	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	189.2634448
Adenylylselenate|C05686	497.9536497	-1	[M+Na]+	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	193.6713489
Adenylylselenate|C05686	492.9982497	-1	[M+NH4]+	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	193.1437246
L-Selenocysteine|C05688	169.9714998	-1	[M+H]+	ZKZBPNGNEQAJSX-REOHCLBHSA-N	C3H7NO2Se	C([C@@H](C(=O)O)N)[SeH]	NA	137.4514607
L-Selenocysteine|C05688	151.9608998	-1	[M+H-H2O]+	ZKZBPNGNEQAJSX-REOHCLBHSA-N	C3H7NO2Se	C([C@@H](C(=O)O)N)[SeH]	NA	133.4750738
L-Selenocysteine|C05688	191.9534998	-1	[M+Na]+	ZKZBPNGNEQAJSX-REOHCLBHSA-N	C3H7NO2Se	C([C@@H](C(=O)O)N)[SeH]	NA	142.2213683
L-Selenocysteine|C05688	186.9980998	-1	[M+NH4]+	ZKZBPNGNEQAJSX-REOHCLBHSA-N	C3H7NO2Se	C([C@@H](C(=O)O)N)[SeH]	NA	141.1541605
Se-Methyl-L-selenocysteine|C05689	183.9871499	-1	[M+H]+	XDSSPSLGNGIIHP-VKHMYHEASA-N	C4H9NO2Se	C[Se]C[C@@H](C(=O)O)N	NA	136.9532962
Se-Methyl-L-selenocysteine|C05689	165.9765499	-1	[M+H-H2O]+	XDSSPSLGNGIIHP-VKHMYHEASA-N	C4H9NO2Se	C[Se]C[C@@H](C(=O)O)N	NA	133.1940142
Se-Methyl-L-selenocysteine|C05689	205.9691499	-1	[M+Na]+	XDSSPSLGNGIIHP-VKHMYHEASA-N	C4H9NO2Se	C[Se]C[C@@H](C(=O)O)N	NA	141.4573578
Se-Methyl-L-selenocysteine|C05689	201.0137499	-1	[M+NH4]+	XDSSPSLGNGIIHP-VKHMYHEASA-N	C4H9NO2Se	C[Se]C[C@@H](C(=O)O)N	NA	140.4501577
Se-Methylselenomethionine|C05690	213.0262751	-1	[M+H]+	QALHNGMTIIHGNI-YFKPBYRVSA-O	C6H14NO2Se	C[Se+](C)CC[C@@H](C(=O)O)N	NA	137.1977
Se-Methylselenomethionine|C05690	195.0156751	-1	[M+H-H2O]+	QALHNGMTIIHGNI-YFKPBYRVSA-O	C6H14NO2Se	C[Se+](C)CC[C@@H](C(=O)O)N	NA	133.9895378
Se-Methylselenomethionine|C05690	235.0082751	-1	[M+Na]+	QALHNGMTIIHGNI-YFKPBYRVSA-O	C6H14NO2Se	C[Se+](C)CC[C@@H](C(=O)O)N	NA	141.0290577
Se-Methylselenomethionine|C05690	230.0528751	-1	[M+NH4]+	QALHNGMTIIHGNI-YFKPBYRVSA-O	C6H14NO2Se	C[Se+](C)CC[C@@H](C(=O)O)N	NA	140.1734975
Se-Adenosylselenomethionine|C05691	448.0968143	-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	192.781115
Se-Adenosylselenomethionine|C05691	430.0862143	-1	[M+H-H2O]+	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	191.049617
Se-Adenosylselenomethionine|C05691	470.0788143	-1	[M+Na]+	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	194.8051723
Se-Adenosylselenomethionine|C05691	465.1234143	-1	[M+NH4]+	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	194.3574674
Se-Adenosyl-L-selenohomocysteine|C05692	433.0733392	-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	188.4877234
Se-Adenosyl-L-selenohomocysteine|C05692	415.0627392	-1	[M+H-H2O]+	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	186.3829512
Se-Adenosyl-L-selenohomocysteine|C05692	455.0553392	-1	[M+Na]+	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	190.9638411
Se-Adenosyl-L-selenohomocysteine|C05692	450.0999392	-1	[M+NH4]+	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	190.4145746
gamma-Glutamyl-Se-methylselenocysteine|C05695	313.029743	-1	[M+H]+	IEFQLTYCECVOLL-ZBHICJROSA-N	C9H16N2O5Se	C[Se]CC(C(=O)O)NC(=O)CC[C@@H](C(=O)O)N	NA	163.2917053
gamma-Glutamyl-Se-methylselenocysteine|C05695	295.019143	-1	[M+H-H2O]+	IEFQLTYCECVOLL-ZBHICJROSA-N	C9H16N2O5Se	C[Se]CC(C(=O)O)NC(=O)CC[C@@H](C(=O)O)N	NA	160.4930098
gamma-Glutamyl-Se-methylselenocysteine|C05695	335.011743	-1	[M+Na]+	IEFQLTYCECVOLL-ZBHICJROSA-N	C9H16N2O5Se	C[Se]CC(C(=O)O)NC(=O)CC[C@@H](C(=O)O)N	NA	166.6177748
gamma-Glutamyl-Se-methylselenocysteine|C05695	330.056343	-1	[M+NH4]+	IEFQLTYCECVOLL-ZBHICJROSA-N	C9H16N2O5Se	C[Se]CC(C(=O)O)NC(=O)CC[C@@H](C(=O)O)N	NA	165.876637
3'-Phosphoadenylylselenate|C05696	555.9379802	-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	201.6626367
3'-Phosphoadenylylselenate|C05696	537.9273802	-1	[M+H-H2O]+	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	200.1366286
3'-Phosphoadenylylselenate|C05696	577.9199802	-1	[M+Na]+	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	203.4332091
3'-Phosphoadenylylselenate|C05696	572.9645802	-1	[M+NH4]+	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	203.0428934
Selenate|C05697	146.9191299	-1	[M+H]+	QYHFIVBSNOWOCQ-UHFFFAOYSA-N	H2O4Se	O[Se](=O)(=O)O	NA	122.5830262
Selenate|C05697	128.9085299	-1	[M+H-H2O]+	QYHFIVBSNOWOCQ-UHFFFAOYSA-N	H2O4Se	O[Se](=O)(=O)O	NA	118.5144693
Selenate|C05697	168.9011299	-1	[M+Na]+	QYHFIVBSNOWOCQ-UHFFFAOYSA-N	H2O4Se	O[Se](=O)(=O)O	NA	127.4723653
Selenate|C05697	163.9457299	-1	[M+NH4]+	QYHFIVBSNOWOCQ-UHFFFAOYSA-N	H2O4Se	O[Se](=O)(=O)O	NA	126.3775716
Selenohomocysteine|C05698	183.9871499	-1	[M+H]+	RCWCGLALNCIQNM-VKHMYHEASA-N	C4H9NO2Se	C(C[SeH])[C@@H](C(=O)O)N	NA	138.8309819
Selenohomocysteine|C05698	165.9765499	-1	[M+H-H2O]+	RCWCGLALNCIQNM-VKHMYHEASA-N	C4H9NO2Se	C(C[SeH])[C@@H](C(=O)O)N	NA	134.9632297
Selenohomocysteine|C05698	205.9691499	-1	[M+Na]+	RCWCGLALNCIQNM-VKHMYHEASA-N	C4H9NO2Se	C(C[SeH])[C@@H](C(=O)O)N	NA	143.4671305
Selenohomocysteine|C05698	201.0137499	-1	[M+NH4]+	RCWCGLALNCIQNM-VKHMYHEASA-N	C4H9NO2Se	C(C[SeH])[C@@H](C(=O)O)N	NA	142.4301851
L-Selenocystathionine|C05699	271.0191783	-1	[M+H]+	ZNWYDQPOUQRDLY-WHFBIAKZSA-N	C7H14N2O4Se	C(C[Se]C[C@@H](C(=O)O)N)[C@@H](C(=O)O)N	NA	151.4260893
L-Selenocystathionine|C05699	253.0085783	-1	[M+H-H2O]+	ZNWYDQPOUQRDLY-WHFBIAKZSA-N	C7H14N2O4Se	C(C[Se]C[C@@H](C(=O)O)N)[C@@H](C(=O)O)N	NA	148.3892019
L-Selenocystathionine|C05699	293.0011783	-1	[M+Na]+	ZNWYDQPOUQRDLY-WHFBIAKZSA-N	C7H14N2O4Se	C(C[Se]C[C@@H](C(=O)O)N)[C@@H](C(=O)O)N	NA	155.0442473
L-Selenocystathionine|C05699	288.0457783	-1	[M+NH4]+	ZNWYDQPOUQRDLY-WHFBIAKZSA-N	C7H14N2O4Se	C(C[Se]C[C@@H](C(=O)O)N)[C@@H](C(=O)O)N	NA	154.2371402
Methaneselenol|C05703	96.95512146	-1	[M+H]+	APKHDKJWSHYLEU-UHFFFAOYSA-N	CH4Se	C[SeH]	NA	135.267575
Methaneselenol|C05703	78.94452146	-1	[M+H-H2O]+	APKHDKJWSHYLEU-UHFFFAOYSA-N	CH4Se	C[SeH]	NA	130.9787012
Methaneselenol|C05703	118.9371215	-1	[M+Na]+	APKHDKJWSHYLEU-UHFFFAOYSA-N	CH4Se	C[SeH]	NA	140.4332043
Methaneselenol|C05703	113.9817215	-1	[M+NH4]+	APKHDKJWSHYLEU-UHFFFAOYSA-N	CH4Se	C[SeH]	NA	139.2754248
Selenocystine|C05704	336.9200496	-1	[M+H]+	JULROCUWKLNBSN-IMJSIDKUSA-N	C6H12N2O4Se2	C([C@@H](C(=O)O)N)[Se][Se]C[C@@H](C(=O)O)N	NA	151.4026729
Selenocystine|C05704	318.9094496	-1	[M+H-H2O]+	JULROCUWKLNBSN-IMJSIDKUSA-N	C6H12N2O4Se2	C([C@@H](C(=O)O)N)[Se][Se]C[C@@H](C(=O)O)N	NA	149.0661354
Selenocystine|C05704	358.9020496	-1	[M+Na]+	JULROCUWKLNBSN-IMJSIDKUSA-N	C6H12N2O4Se2	C([C@@H](C(=O)O)N)[Se][Se]C[C@@H](C(=O)O)N	NA	154.1672299
Selenocystine|C05704	353.9466496	-1	[M+NH4]+	JULROCUWKLNBSN-IMJSIDKUSA-N	C6H12N2O4Se2	C([C@@H](C(=O)O)N)[Se][Se]C[C@@H](C(=O)O)N	NA	153.5524183
Selenocysteine seleninic acid|C05705	201.9613291	-1	[M+H]+	CNQFMZMZJWKKEH-REOHCLBHSA-N	C3H7NO4Se	C([C@@H](C(=O)O)N)[Se](=O)O	NA	139.0786949
Selenocysteine seleninic acid|C05705	183.9507291	-1	[M+H-H2O]+	CNQFMZMZJWKKEH-REOHCLBHSA-N	C3H7NO4Se	C([C@@H](C(=O)O)N)[Se](=O)O	NA	135.4193799
Selenocysteine seleninic acid|C05705	223.9433291	-1	[M+Na]+	CNQFMZMZJWKKEH-REOHCLBHSA-N	C3H7NO4Se	C([C@@H](C(=O)O)N)[Se](=O)O	NA	143.4595894
Selenocysteine seleninic acid|C05705	218.9879291	-1	[M+NH4]+	CNQFMZMZJWKKEH-REOHCLBHSA-N	C3H7NO4Se	C([C@@H](C(=O)O)N)[Se](=O)O	NA	142.4802626
Se-Propenylselenocysteine Se-oxide|C05706	225.9977146	-1	[M+H]+	QIFLCDIYNONQHT-FTJYXMLISA-N	C6H11NO3Se	C/C=C/[Se](=O)C[C@@H](C(=O)O)N	NA	144.3675622
Se-Propenylselenocysteine Se-oxide|C05706	207.9871146	-1	[M+H-H2O]+	QIFLCDIYNONQHT-FTJYXMLISA-N	C6H11NO3Se	C/C=C/[Se](=O)C[C@@H](C(=O)O)N	NA	140.9856378
Se-Propenylselenocysteine Se-oxide|C05706	247.9797146	-1	[M+Na]+	QIFLCDIYNONQHT-FTJYXMLISA-N	C6H11NO3Se	C/C=C/[Se](=O)C[C@@H](C(=O)O)N	NA	148.4086567
Se-Propenylselenocysteine Se-oxide|C05706	243.0243146	-1	[M+NH4]+	QIFLCDIYNONQHT-FTJYXMLISA-N	C6H11NO3Se	C/C=C/[Se](=O)C[C@@H](C(=O)O)N	NA	147.5060428
Selenohomocystine|C05707	364.9513497	-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	159.1397617
Selenohomocystine|C05707	346.9407497	-1	[M+H-H2O]+	NBQXBIDZPLKFHR-WDSKDSINSA-N	C8H16N2O4Se2	C(C[Se][Se]CC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N	NA	157.0641166
Selenohomocystine|C05707	386.9333497	-1	[M+Na]+	NBQXBIDZPLKFHR-WDSKDSINSA-N	C8H16N2O4Se2	C(C[Se][Se]CC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N	NA	161.5862995
Selenohomocystine|C05707	381.9779497	-1	[M+NH4]+	NBQXBIDZPLKFHR-WDSKDSINSA-N	C8H16N2O4Se2	C(C[Se][Se]CC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N	NA	161.0431332
Selenomethionine Se-oxide|C05708	213.9977146	-1	[M+H]+	KGXZPWNBFWCDRF-YGVKFDHGSA-N	C5H11NO3Se	C[Se](=O)CC[C@@H](C(=O)O)N	NA	140.221973
Selenomethionine Se-oxide|C05708	195.9871146	-1	[M+H-H2O]+	KGXZPWNBFWCDRF-YGVKFDHGSA-N	C5H11NO3Se	C[Se](=O)CC[C@@H](C(=O)O)N	NA	136.7665444
Selenomethionine Se-oxide|C05708	235.9797146	-1	[M+Na]+	KGXZPWNBFWCDRF-YGVKFDHGSA-N	C5H11NO3Se	C[Se](=O)CC[C@@H](C(=O)O)N	NA	144.3536919
Selenomethionine Se-oxide|C05708	231.0243146	-1	[M+NH4]+	KGXZPWNBFWCDRF-YGVKFDHGSA-N	C5H11NO3Se	C[Se](=O)CC[C@@H](C(=O)O)N	NA	143.4305634
gamma-Glutamyl-beta-cyanoalanine|C05711	244.0928206	-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	152.2960161
gamma-Glutamyl-beta-cyanoalanine|C05711	226.0822206	-1	[M+H-H2O]+	QUAADUAOVLZBJM-WDSKDSINSA-N	C9H13N3O5	C(CC(=O)N[C@@H](CC#N)C(=O)O)[C@@H](C(=O)O)N	Dipeptides	149.0779654
gamma-Glutamyl-beta-cyanoalanine|C05711	266.0748206	-1	[M+Na]+	QUAADUAOVLZBJM-WDSKDSINSA-N	C9H13N3O5	C(CC(=O)N[C@@H](CC#N)C(=O)O)[C@@H](C(=O)O)N	Dipeptides	156.1359648
gamma-Glutamyl-beta-cyanoalanine|C05711	261.1194206	-1	[M+NH4]+	QUAADUAOVLZBJM-WDSKDSINSA-N	C9H13N3O5	C(CC(=O)N[C@@H](CC#N)C(=O)O)[C@@H](C(=O)O)N	Dipeptides	155.2787997
alpha-Aminopropiononitrile|C05714	71.06039824	-1	[M+H]+	UAMZETBJZRERCQ-UHFFFAOYSA-N	C3H6N2	CC(C#N)N	Alpha-aminonitriles	121.5334847
alpha-Aminopropiononitrile|C05714	53.04979824	-1	[M+H-H2O]+	UAMZETBJZRERCQ-UHFFFAOYSA-N	C3H6N2	CC(C#N)N	Alpha-aminonitriles	117.0271986
alpha-Aminopropiononitrile|C05714	93.04239824	-1	[M+Na]+	UAMZETBJZRERCQ-UHFFFAOYSA-N	C3H6N2	CC(C#N)N	Alpha-aminonitriles	126.9586382
alpha-Aminopropiononitrile|C05714	88.08699824	-1	[M+NH4]+	UAMZETBJZRERCQ-UHFFFAOYSA-N	C3H6N2	CC(C#N)N	Alpha-aminonitriles	125.7429197
gamma-Amino-gamma-cyanobutanoate|C05715	129.0658776	-1	[M+H]+	DXWQLTOXWVWMOH-UHFFFAOYSA-N	C5H8N2O2	C(CC(=O)O)C(C#N)N	Gamma amino acids and derivatives	129.9557699
gamma-Amino-gamma-cyanobutanoate|C05715	111.0552776	-1	[M+H-H2O]+	DXWQLTOXWVWMOH-UHFFFAOYSA-N	C5H8N2O2	C(CC(=O)O)C(C#N)N	Gamma amino acids and derivatives	125.830333
gamma-Amino-gamma-cyanobutanoate|C05715	151.0478776	-1	[M+Na]+	DXWQLTOXWVWMOH-UHFFFAOYSA-N	C5H8N2O2	C(CC(=O)O)C(C#N)N	Gamma amino acids and derivatives	134.9098029
gamma-Amino-gamma-cyanobutanoate|C05715	146.0924776	-1	[M+NH4]+	DXWQLTOXWVWMOH-UHFFFAOYSA-N	C5H8N2O2	C(CC(=O)O)C(C#N)N	Gamma amino acids and derivatives	133.8008814
alpha-Amino-gamma-cyanobutanoate|C05717	129.0658776	-1	[M+H]+	VZSTVUJXUYNIOQ-UHFFFAOYSA-N	C5H8N2O2	C(CC(C(=O)O)N)C#N	Alpha amino acids	130.3741208
alpha-Amino-gamma-cyanobutanoate|C05717	111.0552776	-1	[M+H-H2O]+	VZSTVUJXUYNIOQ-UHFFFAOYSA-N	C5H8N2O2	C(CC(C(=O)O)N)C#N	Alpha amino acids	126.254618
alpha-Amino-gamma-cyanobutanoate|C05717	151.0478776	-1	[M+Na]+	VZSTVUJXUYNIOQ-UHFFFAOYSA-N	C5H8N2O2	C(CC(C(=O)O)N)C#N	Alpha amino acids	135.3208178
alpha-Amino-gamma-cyanobutanoate|C05717	146.0924776	-1	[M+NH4]+	VZSTVUJXUYNIOQ-UHFFFAOYSA-N	C5H8N2O2	C(CC(C(=O)O)N)C#N	Alpha amino acids	134.2135589
Reduced 2,6-Dichlorophenolindophenol|C05720	270.008334	-1	[M+H]+	IFTGQCOAUCEONK-UHFFFAOYSA-N	C12H9Cl2NO2	C1=CC(=CC=C1NC2=CC(=C(C(=C2)Cl)O)Cl)O	Dichlorobenzenes	155.4202901
Reduced 2,6-Dichlorophenolindophenol|C05720	251.997734	-1	[M+H-H2O]+	IFTGQCOAUCEONK-UHFFFAOYSA-N	C12H9Cl2NO2	C1=CC(=CC=C1NC2=CC(=C(C(=C2)Cl)O)Cl)O	Dichlorobenzenes	151.7282966
Reduced 2,6-Dichlorophenolindophenol|C05720	291.990334	-1	[M+Na]+	IFTGQCOAUCEONK-UHFFFAOYSA-N	C12H9Cl2NO2	C1=CC(=CC=C1NC2=CC(=C(C(=C2)Cl)O)Cl)O	Dichlorobenzenes	159.8340172
Reduced 2,6-Dichlorophenolindophenol|C05720	287.034934	-1	[M+NH4]+	IFTGQCOAUCEONK-UHFFFAOYSA-N	C12H9Cl2NO2	C1=CC(=CC=C1NC2=CC(=C(C(=C2)Cl)O)Cl)O	Dichlorobenzenes	158.8479607
Leucomethylene blue|C05721	286.1372688	-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	166.6749984
Leucomethylene blue|C05721	268.1266688	-1	[M+H-H2O]+	QTWZICCBKBYHDM-UHFFFAOYSA-N	C16H19N3S	CN(C)C1=CC2=C(C=C1)NC3=C(S2)C=C(C=C3)N(C)C	Phenothiazines	163.3173032
Leucomethylene blue|C05721	308.1192688	-1	[M+Na]+	QTWZICCBKBYHDM-UHFFFAOYSA-N	C16H19N3S	CN(C)C1=CC2=C(C=C1)NC3=C(S2)C=C(C=C3)N(C)C	Phenothiazines	170.68252
Leucomethylene blue|C05721	303.1638688	-1	[M+NH4]+	QTWZICCBKBYHDM-UHFFFAOYSA-N	C16H19N3S	CN(C)C1=CC2=C(C=C1)NC3=C(S2)C=C(C=C3)N(C)C	Phenothiazines	169.7878526
Glutathionylspermidine|C05730	435.2384395	-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	194.8067438
Glutathionylspermidine|C05730	417.2278395	-1	[M+H-H2O]+	NEDQLXHBVHSKNV-STQMWFEESA-N	C17H34N6O5S	C(CCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@@H](C(=O)O)N)CN	Oligopeptides	193.1784854
Glutathionylspermidine|C05730	457.2204395	-1	[M+Na]+	NEDQLXHBVHSKNV-STQMWFEESA-N	C17H34N6O5S	C(CCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@@H](C(=O)O)N)CN	Oligopeptides	196.7082274
Glutathionylspermidine|C05730	452.2650395	-1	[M+NH4]+	NEDQLXHBVHSKNV-STQMWFEESA-N	C17H34N6O5S	C(CCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@@H](C(=O)O)N)CN	Oligopeptides	196.2878245
3-Ketosucrose|C05731	341.1078616	-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	175.5163699
3-Ketosucrose|C05731	323.0972616	-1	[M+H-H2O]+	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	172.5556613
3-Ketosucrose|C05731	363.0898616	-1	[M+Na]+	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	179.0359993
3-Ketosucrose|C05731	358.1344616	-1	[M+NH4]+	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	178.251629
Uroporphyrinogen I|C05766	837.2825317	-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	276.3722114
Uroporphyrinogen I|C05766	819.2719317	-1	[M+H-H2O]+	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	276.4006602
Uroporphyrinogen I|C05766	859.2645317	-1	[M+Na]+	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	276.2726258
Uroporphyrinogen I|C05766	854.3091317	-1	[M+NH4]+	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	276.3012644
Uroporphyrin I|C05767	831.2355814	-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	276.0240666
Uroporphyrin I|C05767	813.2249814	-1	[M+H-H2O]+	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	275.9389678
Uroporphyrin I|C05767	853.2175814	-1	[M+Na]+	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	276.0598675
Uroporphyrin I|C05767	848.2621814	-1	[M+NH4]+	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	276.0582943
Coproporphyrinogen I|C05768	661.3232147	-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	251.6205856
Coproporphyrinogen I|C05768	643.3126147	-1	[M+H-H2O]+	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	250.7295097
Coproporphyrinogen I|C05768	683.3052147	-1	[M+Na]+	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	252.6349758
Coproporphyrinogen I|C05768	678.3498147	-1	[M+NH4]+	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	252.4133112
Coproporphyrin I|C05769	655.2762645	-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	251.4517253
Coproporphyrin I|C05769	637.2656645	-1	[M+H-H2O]+	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	250.3848125
Coproporphyrin I|C05769	677.2582645	-1	[M+Na]+	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	252.6778419
Coproporphyrin I|C05769	672.3028645	-1	[M+NH4]+	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	252.4087276
Coproporphyrin III|C05770	655.2762645	-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	251.8399299
Coproporphyrin III|C05770	637.2656645	-1	[M+H-H2O]+	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	250.7817865
Coproporphyrin III|C05770	677.2582645	-1	[M+Na]+	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	253.055362
Coproporphyrin III|C05770	672.3028645	-1	[M+NH4]+	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	252.7886543
Precorrin 3A|C05772	879.3294819	-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	276.9219463
Precorrin 3A|C05772	861.3188819	-1	[M+H-H2O]+	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	276.9264006
Precorrin 3A|C05772	901.3114819	-1	[M+Na]+	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	276.859138
Precorrin 3A|C05772	896.3560819	-1	[M+NH4]+	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	276.878768
Cobyrinate|C05773	939.343273	-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	269.4809559
Cobyrinate|C05773	921.332673	-1	[M+H-H2O]+	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	269.3135877
Cobyrinate|C05773	961.325273	-1	[M+Na]+	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	269.6368867
Cobyrinate|C05773	956.369873	-1	[M+NH4]+	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	269.6063448
Cobinamide|C05774	990.4970288	-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	281.0574877
Cobinamide|C05774	972.4864288	-1	[M+H-H2O]+	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	280.9281757
Cobinamide|C05774	1012.479029	-1	[M+Na]+	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	281.1750436
Cobinamide|C05774	1007.523629	-1	[M+NH4]+	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	281.15238
alpha-Ribazole|C05775	279.1339572	-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	166.8212127
alpha-Ribazole|C05775	261.1233572	-1	[M+H-H2O]+	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	163.3860207
alpha-Ribazole|C05775	301.1159572	-1	[M+Na]+	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	170.9216943
alpha-Ribazole|C05775	296.1605572	-1	[M+NH4]+	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	170.0062292
Coenzyme F430|C05777	906.294054	-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	267.5081484
Coenzyme F430|C05777	888.283454	-1	[M+H-H2O]+	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	267.5408505
Coenzyme F430|C05777	928.276054	-1	[M+Na]+	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	267.4074
Coenzyme F430|C05777	923.320654	-1	[M+NH4]+	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	267.4359116
Sirohydrochlorin|C05778	863.2981818	-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	276.0017634
Sirohydrochlorin|C05778	845.2875818	-1	[M+H-H2O]+	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	275.9739606
Sirohydrochlorin|C05778	885.2801818	-1	[M+Na]+	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	275.9744656
Sirohydrochlorin|C05778	880.3247818	-1	[M+NH4]+	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	275.9864606
(3Z)-Phycocyanobilin|C05786	587.2864352	-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	240.4320358
(3Z)-Phycocyanobilin|C05786	569.2758352	-1	[M+H-H2O]+	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	238.8178638
(3Z)-Phycocyanobilin|C05786	609.2684352	-1	[M+Na]+	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	242.3219578
(3Z)-Phycocyanobilin|C05786	604.3130352	-1	[M+NH4]+	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	241.9036113
Bilirubin beta-diglucuronide|C05787	937.3349612	-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	288.6939604
Bilirubin beta-diglucuronide|C05787	919.3243612	-1	[M+H-H2O]+	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	288.6832067
Bilirubin beta-diglucuronide|C05787	959.3169612	-1	[M+Na]+	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	288.6512839
Bilirubin beta-diglucuronide|C05787	954.3615612	-1	[M+NH4]+	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	288.6662244
L-Urobilinogen|C05789	597.3646856	-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	240.1963078
L-Urobilinogen|C05789	579.3540856	-1	[M+H-H2O]+	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	238.8816908
L-Urobilinogen|C05789	619.3466856	-1	[M+Na]+	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	241.72474
L-Urobilinogen|C05789	614.3912856	-1	[M+NH4]+	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	241.3874832
I-Urobilinogen|C05790	593.3333855	-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	241.8702383
I-Urobilinogen|C05790	575.3227855	-1	[M+H-H2O]+	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	240.485375
I-Urobilinogen|C05790	615.3153855	-1	[M+Na]+	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	243.4829923
I-Urobilinogen|C05790	610.3599855	-1	[M+NH4]+	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	243.1268639
D-Urobilinogen|C05791	591.3177354	-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	242.0254432
D-Urobilinogen|C05791	573.3071354	-1	[M+H-H2O]+	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	240.5870407
D-Urobilinogen|C05791	613.2997354	-1	[M+Na]+	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	243.7026806
D-Urobilinogen|C05791	608.3443354	-1	[M+NH4]+	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	243.3320995
L-Urobilin|C05793	595.3490356	-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	240.0888253
L-Urobilin|C05793	577.3384356	-1	[M+H-H2O]+	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	238.729385
L-Urobilin|C05793	617.3310356	-1	[M+Na]+	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	241.6713245
L-Urobilin|C05793	612.3756356	-1	[M+NH4]+	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	241.3219417
Urobilin|C05794	591.3177354	-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	241.0534242
Urobilin|C05794	573.3071354	-1	[M+H-H2O]+	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	239.6268871
Urobilin|C05794	613.2997354	-1	[M+Na]+	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	242.716514
Urobilin|C05794	608.3443354	-1	[M+NH4]+	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	242.3490899
D-Urobilin|C05795	589.3020853	-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	241.1759691
D-Urobilin|C05795	571.2914853	-1	[M+H-H2O]+	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	239.6960006
D-Urobilin|C05795	611.2840853	-1	[M+Na]+	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	242.9034086
D-Urobilin|C05795	606.3286853	-1	[M+NH4]+	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	242.5215621
Pheophytin a|C05797	871.5732221	-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	316.5275495
Pheophytin a|C05797	853.5626221	-1	[M+H-H2O]+	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	316.1678093
Pheophytin a|C05797	893.5552221	-1	[M+Na]+	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	316.927258
Pheophytin a|C05797	888.5998221	-1	[M+NH4]+	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	316.8409115
Bacteriopheophytin|C05798	889.5837868	-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	317.6493587
Bacteriopheophytin|C05798	871.5731868	-1	[M+H-H2O]+	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	317.3816248
Bacteriopheophytin|C05798	911.5657868	-1	[M+Na]+	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	317.936504
Bacteriopheophytin|C05798	906.6103868	-1	[M+NH4]+	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	317.8755558
2-Hexaprenylphenol|C05800	503.4247668	-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	236.1170514
2-Hexaprenylphenol|C05800	485.4141668	-1	[M+H-H2O]+	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	234.3910095
2-Hexaprenylphenol|C05800	525.4067668	-1	[M+Na]+	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	238.1662187
2-Hexaprenylphenol|C05800	520.4513668	-1	[M+NH4]+	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	237.7098052
2-Hexaprenyl-6-hydroxyphenol|C05801	519.4196814	-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	238.5759459
2-Hexaprenyl-6-hydroxyphenol|C05801	501.4090814	-1	[M+H-H2O]+	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	236.9044557
2-Hexaprenyl-6-hydroxyphenol|C05801	541.4016814	-1	[M+Na]+	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	240.5578612
2-Hexaprenyl-6-hydroxyphenol|C05801	536.4462814	-1	[M+NH4]+	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	240.1166709
2-Hexaprenyl-6-methoxyphenol|C05802	533.4353315	-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	241.5636479
2-Hexaprenyl-6-methoxyphenol|C05802	515.4247315	-1	[M+H-H2O]+	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	239.9690154
2-Hexaprenyl-6-methoxyphenol|C05802	555.4173315	-1	[M+Na]+	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	243.455172
2-Hexaprenyl-6-methoxyphenol|C05802	550.4619315	-1	[M+NH4]+	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	243.0340296
2-Hexaprenyl-6-methoxy-1,4-benzoquinone|C05803	547.414596	-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	244.5738885
2-Hexaprenyl-6-methoxy-1,4-benzoquinone|C05803	529.403996	-1	[M+H-H2O]+	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	243.0093773
2-Hexaprenyl-6-methoxy-1,4-benzoquinone|C05803	569.396596	-1	[M+Na]+	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	246.4259941
2-Hexaprenyl-6-methoxy-1,4-benzoquinone|C05803	564.441196	-1	[M+NH4]+	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	246.0139907
2-Hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinone|C05804	561.4302461	-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	247.4167849
2-Hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinone|C05804	543.4196461	-1	[M+H-H2O]+	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	245.9231589
2-Hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinone|C05804	583.4122461	-1	[M+Na]+	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	249.1850452
2-Hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinone|C05804	578.4568461	-1	[M+NH4]+	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	248.7916855
2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone|C05805	577.4251607	-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	249.0428671
2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone|C05805	559.4145607	-1	[M+H-H2O]+	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	247.6058682
2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone|C05805	599.4071607	-1	[M+Na]+	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	250.7409375
2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone|C05805	594.4517607	-1	[M+NH4]+	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	250.363502
3-Octaprenyl-4-hydroxybenzoate|C05809	683.5397967	-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	269.8007836
3-Octaprenyl-4-hydroxybenzoate|C05809	665.5291967	-1	[M+H-H2O]+	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	268.6569485
3-Octaprenyl-4-hydroxybenzoate|C05809	705.5217967	-1	[M+Na]+	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	271.1628537
3-Octaprenyl-4-hydroxybenzoate|C05809	700.5663967	-1	[M+NH4]+	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	270.8590683
2-Octaprenylphenol|C05810	639.5499674	-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	262.0788164
2-Octaprenylphenol|C05810	621.5393674	-1	[M+H-H2O]+	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	260.861492
2-Octaprenylphenol|C05810	661.5319674	-1	[M+Na]+	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	263.5308642
2-Octaprenylphenol|C05810	656.5765674	-1	[M+NH4]+	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	263.2067704
2-Octaprenyl-6-hydroxyphenol|C05811	655.544882	-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	264.6893233
2-Octaprenyl-6-hydroxyphenol|C05811	637.534282	-1	[M+H-H2O]+	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	263.4957081
2-Octaprenyl-6-hydroxyphenol|C05811	677.526882	-1	[M+Na]+	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	266.1116769
2-Octaprenyl-6-hydroxyphenol|C05811	672.571482	-1	[M+NH4]+	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	265.7943486
2-Octaprenyl-6-methoxyphenol|C05812	669.5605321	-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	269.3027269
2-Octaprenyl-6-methoxyphenol|C05812	651.5499321	-1	[M+H-H2O]+	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	268.1332525
2-Octaprenyl-6-methoxyphenol|C05812	691.5425321	-1	[M+Na]+	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	270.6982507
2-Octaprenyl-6-methoxyphenol|C05812	686.5871321	-1	[M+NH4]+	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	270.3867182
2-Octaprenyl-6-methoxy-1,4-benzoquinone|C05813	683.5397967	-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	277.4089244
2-Octaprenyl-6-methoxy-1,4-benzoquinone|C05813	665.5291967	-1	[M+H-H2O]+	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	276.2176746
2-Octaprenyl-6-methoxy-1,4-benzoquinone|C05813	705.5217967	-1	[M+Na]+	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	278.8274055
2-Octaprenyl-6-methoxy-1,4-benzoquinone|C05813	700.5663967	-1	[M+NH4]+	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	278.5110437
2-Octaprenyl-3-methyl-6-methoxy-1,4-benzoquinone|C05814	697.5554467	-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	281.1923481
2-Octaprenyl-3-methyl-6-methoxy-1,4-benzoquinone|C05814	679.5448467	-1	[M+H-H2O]+	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	280.0316195
2-Octaprenyl-3-methyl-6-methoxy-1,4-benzoquinone|C05814	719.5374467	-1	[M+Na]+	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	282.5758309
2-Octaprenyl-3-methyl-6-methoxy-1,4-benzoquinone|C05814	714.5820467	-1	[M+NH4]+	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	282.2671426
2-Octaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone|C05815	713.5503614	-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	283.1879643
2-Octaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone|C05815	695.5397614	-1	[M+H-H2O]+	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	282.0568238
2-Octaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone|C05815	735.5323614	-1	[M+Na]+	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	284.5342238
2-Octaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone|C05815	730.5769614	-1	[M+NH4]+	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	284.234032
(1R,6R)-6-Hydroxy-2-succinylcyclohexa-2,4-diene-1-carboxylate|C05817	241.0706882	-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	153.3264505
(1R,6R)-6-Hydroxy-2-succinylcyclohexa-2,4-diene-1-carboxylate|C05817	223.0600882	-1	[M+H-H2O]+	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	149.6180664
(1R,6R)-6-Hydroxy-2-succinylcyclohexa-2,4-diene-1-carboxylate|C05817	263.0526882	-1	[M+Na]+	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	157.7622841
(1R,6R)-6-Hydroxy-2-succinylcyclohexa-2,4-diene-1-carboxylate|C05817	258.0972882	-1	[M+NH4]+	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	156.7710448
(L-Seryl)adenylate|C05820	435.102413	-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	192.3809813
(L-Seryl)adenylate|C05820	417.091813	-1	[M+H-H2O]+	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	190.1999959
(L-Seryl)adenylate|C05820	457.084413	-1	[M+Na]+	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	194.9492513
(L-Seryl)adenylate|C05820	452.129013	-1	[M+NH4]+	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	194.3792954
Enterochelin|C05821	670.1515174	-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	239.9222971
Enterochelin|C05821	652.1409174	-1	[M+H-H2O]+	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	239.1089232
Enterochelin|C05821	692.1335174	-1	[M+Na]+	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	240.8301767
Enterochelin|C05821	687.1781174	-1	[M+NH4]+	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	240.633639
3'-CMP|C05822	324.0591512	-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	170.2885973
3'-CMP|C05822	306.0485512	-1	[M+H-H2O]+	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	167.1259987
3'-CMP|C05822	346.0411512	-1	[M+Na]+	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	174.0544343
3'-CMP|C05822	341.0857512	-1	[M+NH4]+	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	173.214586
3-Mercaptolactate|C05823	123.0110651	-1	[M+H]+	OLQOVQTWRIJPRE-REOHCLBHSA-N	C3H6O3S	C([C@@H](C(=O)O)O)S	Monosaccharides	130.2546436
3-Mercaptolactate|C05823	105.0004651	-1	[M+H-H2O]+	OLQOVQTWRIJPRE-REOHCLBHSA-N	C3H6O3S	C([C@@H](C(=O)O)O)S	Monosaccharides	126.0878776
3-Mercaptolactate|C05823	144.9930651	-1	[M+Na]+	OLQOVQTWRIJPRE-REOHCLBHSA-N	C3H6O3S	C([C@@H](C(=O)O)O)S	Monosaccharides	135.2599896
3-Mercaptolactate|C05823	140.0376651	-1	[M+NH4]+	OLQOVQTWRIJPRE-REOHCLBHSA-N	C3H6O3S	C([C@@H](C(=O)O)O)S	Monosaccharides	134.1394185
S-Sulfo-L-cysteine|C05824	201.9838644	-1	[M+H]+	NOKPBJYHPHHWAN-REOHCLBHSA-N	C3H7NO5S2	C([C@@H](C(=O)O)N)SS(=O)(=O)O	S-sulfo-L-cysteines	138.7684656
S-Sulfo-L-cysteine|C05824	183.9732644	-1	[M+H-H2O]+	NOKPBJYHPHHWAN-REOHCLBHSA-N	C3H7NO5S2	C([C@@H](C(=O)O)N)SS(=O)(=O)O	S-sulfo-L-cysteines	135.2597974
S-Sulfo-L-cysteine|C05824	223.9658644	-1	[M+Na]+	NOKPBJYHPHHWAN-REOHCLBHSA-N	C3H7NO5S2	C([C@@H](C(=O)O)N)SS(=O)(=O)O	S-sulfo-L-cysteines	142.9654023
S-Sulfo-L-cysteine|C05824	219.0104644	-1	[M+NH4]+	NOKPBJYHPHHWAN-REOHCLBHSA-N	C3H7NO5S2	C([C@@H](C(=O)O)N)SS(=O)(=O)O	S-sulfo-L-cysteines	142.0275509
2-Amino-5-oxohexanoate|C05825	146.0811933	-1	[M+H]+	KSIJECNNZVKMJG-UHFFFAOYSA-N	C6H11NO3	CC(=O)CCC(C(=O)O)N	Alpha amino acids	133.7984739
2-Amino-5-oxohexanoate|C05825	128.0705933	-1	[M+H-H2O]+	KSIJECNNZVKMJG-UHFFFAOYSA-N	C6H11NO3	CC(=O)CCC(C(=O)O)N	Alpha amino acids	129.7335665
2-Amino-5-oxohexanoate|C05825	168.0631933	-1	[M+Na]+	KSIJECNNZVKMJG-UHFFFAOYSA-N	C6H11NO3	CC(=O)CCC(C(=O)O)N	Alpha amino acids	138.6772488
2-Amino-5-oxohexanoate|C05825	163.1077933	-1	[M+NH4]+	KSIJECNNZVKMJG-UHFFFAOYSA-N	C6H11NO3	CC(=O)CCC(C(=O)O)N	Alpha amino acids	137.5854227
Methylimidazole acetaldehyde|C05827	125.0709629	-1	[M+H]+	GCQHUBANENYTLB-UHFFFAOYSA-N	C6H8N2O	CN1C=C(N=C1)CC=O	N-substituted imidazoles	126.6624581
Methylimidazole acetaldehyde|C05827	107.0603629	-1	[M+H-H2O]+	GCQHUBANENYTLB-UHFFFAOYSA-N	C6H8N2O	CN1C=C(N=C1)CC=O	N-substituted imidazoles	121.9820988
Methylimidazole acetaldehyde|C05827	147.0529629	-1	[M+Na]+	GCQHUBANENYTLB-UHFFFAOYSA-N	C6H8N2O	CN1C=C(N=C1)CC=O	N-substituted imidazoles	132.2917263
Methylimidazole acetaldehyde|C05827	142.0975629	-1	[M+NH4]+	GCQHUBANENYTLB-UHFFFAOYSA-N	C6H8N2O	CN1C=C(N=C1)CC=O	N-substituted imidazoles	131.0307945
Methylimidazoleacetic acid|C05828	141.0658776	-1	[M+H]+	ZHCKPJGJQOPTLB-UHFFFAOYSA-N	C6H8N2O2	CN1C=C(N=C1)CC(=O)O	Imidazolyl carboxylic acids and derivatives	130.1317779
Methylimidazoleacetic acid|C05828	123.0552776	-1	[M+H-H2O]+	ZHCKPJGJQOPTLB-UHFFFAOYSA-N	C6H8N2O2	CN1C=C(N=C1)CC(=O)O	Imidazolyl carboxylic acids and derivatives	125.6065555
Methylimidazoleacetic acid|C05828	163.0478776	-1	[M+Na]+	ZHCKPJGJQOPTLB-UHFFFAOYSA-N	C6H8N2O2	CN1C=C(N=C1)CC(=O)O	Imidazolyl carboxylic acids and derivatives	135.5703978
Methylimidazoleacetic acid|C05828	158.0924776	-1	[M+NH4]+	ZHCKPJGJQOPTLB-UHFFFAOYSA-N	C6H8N2O2	CN1C=C(N=C1)CC(=O)O	Imidazolyl carboxylic acids and derivatives	134.3525647
N-Carbamyl-L-glutamate|C05829	191.0662715	-1	[M+H]+	LCQLHJZYVOQKHU-VKHMYHEASA-N	C6H10N2O5	C(CC(=O)O)[C@@H](C(=O)O)NC(=O)N	Glutamic acid and derivatives	141.8782397
N-Carbamyl-L-glutamate|C05829	173.0556715	-1	[M+H-H2O]+	LCQLHJZYVOQKHU-VKHMYHEASA-N	C6H10N2O5	C(CC(=O)O)[C@@H](C(=O)O)NC(=O)N	Glutamic acid and derivatives	138.1551661
N-Carbamyl-L-glutamate|C05829	213.0482715	-1	[M+Na]+	LCQLHJZYVOQKHU-VKHMYHEASA-N	C6H10N2O5	C(CC(=O)O)[C@@H](C(=O)O)NC(=O)N	Glutamic acid and derivatives	146.3369109
N-Carbamyl-L-glutamate|C05829	208.0928715	-1	[M+NH4]+	LCQLHJZYVOQKHU-VKHMYHEASA-N	C6H10N2O5	C(CC(=O)O)[C@@H](C(=O)O)NC(=O)N	Glutamic acid and derivatives	145.3400566
8-Methoxykynurenate|C05830	220.0604578	-1	[M+H]+	BXZSKDOPGDPDEG-UHFFFAOYSA-N	C11H9NO4	COC1=CC=CC2=C1NC(=CC2=O)C(=O)O	Quinoline carboxylic acids	146.2461042
8-Methoxykynurenate|C05830	202.0498578	-1	[M+H-H2O]+	BXZSKDOPGDPDEG-UHFFFAOYSA-N	C11H9NO4	COC1=CC=CC2=C1NC(=CC2=O)C(=O)O	Quinoline carboxylic acids	142.0293903
8-Methoxykynurenate|C05830	242.0424578	-1	[M+Na]+	BXZSKDOPGDPDEG-UHFFFAOYSA-N	C11H9NO4	COC1=CC=CC2=C1NC(=CC2=O)C(=O)O	Quinoline carboxylic acids	151.302793
8-Methoxykynurenate|C05830	237.0870578	-1	[M+NH4]+	BXZSKDOPGDPDEG-UHFFFAOYSA-N	C11H9NO4	COC1=CC=CC2=C1NC(=CC2=O)C(=O)O	Quinoline carboxylic acids	150.171564
3-Methoxyanthranilate|C05831	168.0655432	-1	[M+H]+	SXOPCLUOUFQBJV-UHFFFAOYSA-N	C8H9NO3	COC1=CC=CC(=C1N)C(=O)O	M-methoxybenzoic acids and derivatives	136.4538503
3-Methoxyanthranilate|C05831	150.0549432	-1	[M+H-H2O]+	SXOPCLUOUFQBJV-UHFFFAOYSA-N	C8H9NO3	COC1=CC=CC(=C1N)C(=O)O	M-methoxybenzoic acids and derivatives	132.0705173
3-Methoxyanthranilate|C05831	190.0475432	-1	[M+Na]+	SXOPCLUOUFQBJV-UHFFFAOYSA-N	C8H9NO3	COC1=CC=CC(=C1N)C(=O)O	M-methoxybenzoic acids and derivatives	141.7171008
3-Methoxyanthranilate|C05831	185.0921432	-1	[M+NH4]+	SXOPCLUOUFQBJV-UHFFFAOYSA-N	C8H9NO3	COC1=CC=CC(=C1N)C(=O)O	M-methoxybenzoic acids and derivatives	140.5390067
5-Hydroxyindoleacetylglycine|C05832	249.087007	-1	[M+H]+	LFUCRBSGQMAKCO-UHFFFAOYSA-N	C12H12N2O4	C1=CC2=C(C=C1O)C(=CN2)CC(=O)NCC(=O)O	N-acyl-alpha amino acids	154.714955
5-Hydroxyindoleacetylglycine|C05832	231.076407	-1	[M+H-H2O]+	LFUCRBSGQMAKCO-UHFFFAOYSA-N	C12H12N2O4	C1=CC2=C(C=C1O)C(=CN2)CC(=O)NCC(=O)O	N-acyl-alpha amino acids	151.030488
5-Hydroxyindoleacetylglycine|C05832	271.069007	-1	[M+Na]+	LFUCRBSGQMAKCO-UHFFFAOYSA-N	C12H12N2O4	C1=CC2=C(C=C1O)C(=CN2)CC(=O)NCC(=O)O	N-acyl-alpha amino acids	159.1209011
5-Hydroxyindoleacetylglycine|C05832	266.113607	-1	[M+NH4]+	LFUCRBSGQMAKCO-UHFFFAOYSA-N	C12H12N2O4	C1=CC2=C(C=C1O)C(=CN2)CC(=O)NCC(=O)O	N-acyl-alpha amino acids	158.1364651
3-Methyldioxyindole|C05834	164.0706286	-1	[M+H]+	XCHBYBKNFIOSBB-UHFFFAOYSA-N	C9H9NO2	CC1(C2=CC=CC=C2NC1=O)O	Indolines	133.4905769
3-Methyldioxyindole|C05834	146.0600286	-1	[M+H-H2O]+	XCHBYBKNFIOSBB-UHFFFAOYSA-N	C9H9NO2	CC1(C2=CC=CC=C2NC1=O)O	Indolines	128.889753
3-Methyldioxyindole|C05834	186.0526286	-1	[M+Na]+	XCHBYBKNFIOSBB-UHFFFAOYSA-N	C9H9NO2	CC1(C2=CC=CC=C2NC1=O)O	Indolines	139.0197657
3-Methyldioxyindole|C05834	181.0972286	-1	[M+NH4]+	XCHBYBKNFIOSBB-UHFFFAOYSA-N	C9H9NO2	CC1(C2=CC=CC=C2NC1=O)O	Indolines	137.7816786
2-Formaminobenzoylacetate|C05835	208.0604578	-1	[M+H]+	ZGQVEYFFYPOUKD-UHFFFAOYSA-N	C10H9NO4	C1=CC=C(C(=C1)C(=O)CC(=O)O)NC=O	Alkyl-phenylketones	144.6976419
2-Formaminobenzoylacetate|C05835	190.0498578	-1	[M+H-H2O]+	ZGQVEYFFYPOUKD-UHFFFAOYSA-N	C10H9NO4	C1=CC=C(C(=C1)C(=O)CC(=O)O)NC=O	Alkyl-phenylketones	140.68578
2-Formaminobenzoylacetate|C05835	230.0424578	-1	[M+Na]+	ZGQVEYFFYPOUKD-UHFFFAOYSA-N	C10H9NO4	C1=CC=C(C(=C1)C(=O)CC(=O)O)NC=O	Alkyl-phenylketones	149.5053461
2-Formaminobenzoylacetate|C05835	225.0870578	-1	[M+NH4]+	ZGQVEYFFYPOUKD-UHFFFAOYSA-N	C10H9NO4	C1=CC=C(C(=C1)C(=O)CC(=O)O)NC=O	Alkyl-phenylketones	148.4301431
Glucobrassicin|C05837	449.0683224	-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	197.226729
Glucobrassicin|C05837	431.0577224	-1	[M+H-H2O]+	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	195.0286325
Glucobrassicin|C05837	471.0503224	-1	[M+Na]+	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	199.8157561
Glucobrassicin|C05837	466.0949224	-1	[M+NH4]+	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	199.2411323
Iminoaspartate|C05840	132.0291577	-1	[M+H]+	NMUOATVLLQEYHI-UHFFFAOYSA-N	C4H5NO4	C(C(=N)C(=O)O)C(=O)O	Dicarboxylic acids and derivatives	130.5186735
Iminoaspartate|C05840	114.0185577	-1	[M+H-H2O]+	NMUOATVLLQEYHI-UHFFFAOYSA-N	C4H5NO4	C(C(=N)C(=O)O)C(=O)O	Dicarboxylic acids and derivatives	126.3677856
Iminoaspartate|C05840	154.0111577	-1	[M+Na]+	NMUOATVLLQEYHI-UHFFFAOYSA-N	C4H5NO4	C(C(=N)C(=O)O)C(=O)O	Dicarboxylic acids and derivatives	135.5036305
Iminoaspartate|C05840	149.0557577	-1	[M+NH4]+	NMUOATVLLQEYHI-UHFFFAOYSA-N	C4H5NO4	C(C(=N)C(=O)O)C(=O)O	Dicarboxylic acids and derivatives	134.3877515
Nicotinate D-ribonucleoside|C05841	257.0894123	-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	156.2064899
Nicotinate D-ribonucleoside|C05841	239.0788123	-1	[M+H-H2O]+	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	152.5939458
Nicotinate D-ribonucleoside|C05841	279.0714123	-1	[M+Na]+	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	160.5239642
Nicotinate D-ribonucleoside|C05841	274.1160123	-1	[M+NH4]+	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	159.5595366
N1-Methyl-2-pyridone-5-carboxamide|C05842	153.0658776	-1	[M+H]+	JLQSXXWTCJPCBC-UHFFFAOYSA-N	C7H8N2O2	CN1C=C(C=CC1=O)C(=O)N	Nicotinamides	131.6846793
N1-Methyl-2-pyridone-5-carboxamide|C05842	135.0552776	-1	[M+H-H2O]+	JLQSXXWTCJPCBC-UHFFFAOYSA-N	C7H8N2O2	CN1C=C(C=CC1=O)C(=O)N	Nicotinamides	127.1325535
N1-Methyl-2-pyridone-5-carboxamide|C05842	175.0478776	-1	[M+Na]+	JLQSXXWTCJPCBC-UHFFFAOYSA-N	C7H8N2O2	CN1C=C(C=CC1=O)C(=O)N	Nicotinamides	137.1552096
N1-Methyl-2-pyridone-5-carboxamide|C05842	170.0924776	-1	[M+NH4]+	JLQSXXWTCJPCBC-UHFFFAOYSA-N	C7H8N2O2	CN1C=C(C=CC1=O)C(=O)N	Nicotinamides	135.9302713
N1-Methyl-4-pyridone-5-carboxamide|C05843	153.0658776	-1	[M+H]+	KTLRWTOPTKGYQY-UHFFFAOYSA-N	C7H8N2O2	CN1C=CC(=O)C(=C1)C(=O)N	Nicotinamides	131.2701648
N1-Methyl-4-pyridone-5-carboxamide|C05843	135.0552776	-1	[M+H-H2O]+	KTLRWTOPTKGYQY-UHFFFAOYSA-N	C7H8N2O2	CN1C=CC(=O)C(=C1)C(=O)N	Nicotinamides	126.6897305
N1-Methyl-4-pyridone-5-carboxamide|C05843	175.0478776	-1	[M+Na]+	KTLRWTOPTKGYQY-UHFFFAOYSA-N	C7H8N2O2	CN1C=CC(=O)C(=C1)C(=O)N	Nicotinamides	136.7753618
N1-Methyl-4-pyridone-5-carboxamide|C05843	170.0924776	-1	[M+NH4]+	KTLRWTOPTKGYQY-UHFFFAOYSA-N	C7H8N2O2	CN1C=CC(=O)C(=C1)C(=O)N	Nicotinamides	135.5425979
5-L-Glutamyl-taurine|C05844	255.0645573	-1	[M+H]+	WGXUDTHMEITUBO-YFKPBYRVSA-N	C7H14N2O6S	C(CC(=O)NCCS(=O)(=O)O)[C@@H](C(=O)O)N	Glutamine and derivatives	152.8106978
5-L-Glutamyl-taurine|C05844	237.0539573	-1	[M+H-H2O]+	WGXUDTHMEITUBO-YFKPBYRVSA-N	C7H14N2O6S	C(CC(=O)NCCS(=O)(=O)O)[C@@H](C(=O)O)N	Glutamine and derivatives	149.5768967
5-L-Glutamyl-taurine|C05844	277.0465573	-1	[M+Na]+	WGXUDTHMEITUBO-YFKPBYRVSA-N	C7H14N2O6S	C(CC(=O)NCCS(=O)(=O)O)[C@@H](C(=O)O)N	Glutamine and derivatives	156.6694307
5-L-Glutamyl-taurine|C05844	272.0911573	-1	[M+NH4]+	WGXUDTHMEITUBO-YFKPBYRVSA-N	C7H14N2O6S	C(CC(=O)NCCS(=O)(=O)O)[C@@H](C(=O)O)N	Glutamine and derivatives	155.8080726
N-Acetyl-D-galactosaminyldiphosphoundecaprenol|C05845	1004.577651	-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	317.5300064
N-Acetyl-D-galactosaminyldiphosphoundecaprenol|C05845	986.567051	-1	[M+H-H2O]+	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	317.488259
N-Acetyl-D-galactosaminyldiphosphoundecaprenol|C05845	1026.559651	-1	[M+Na]+	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	317.545926
N-Acetyl-D-galactosaminyldiphosphoundecaprenol|C05845	1021.604251	-1	[M+NH4]+	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	317.5456768
Vitamin K1 epoxide|C05849	467.3519957	-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	221.1077436
Vitamin K1 epoxide|C05849	449.3413957	-1	[M+H-H2O]+	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	219.2503074
Vitamin K1 epoxide|C05849	489.3339957	-1	[M+Na]+	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	223.301448
Vitamin K1 epoxide|C05849	484.3785957	-1	[M+NH4]+	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	222.8139721
Coumarin|C05851	147.0440795	-1	[M+H]+	ZYGHJZDHTFUPRJ-UHFFFAOYSA-N	C9H6O2	C1=CC=C2C(=C1)C=CC(=O)O2	Coumarins and derivatives	127.9499739
Coumarin|C05851	129.0334795	-1	[M+H-H2O]+	ZYGHJZDHTFUPRJ-UHFFFAOYSA-N	C9H6O2	C1=CC=C2C(=C1)C=CC(=O)O2	Coumarins and derivatives	123.0515343
Coumarin|C05851	169.0260795	-1	[M+Na]+	ZYGHJZDHTFUPRJ-UHFFFAOYSA-N	C9H6O2	C1=CC=C2C(=C1)C=CC(=O)O2	Coumarins and derivatives	133.844192
Coumarin|C05851	164.0706795	-1	[M+NH4]+	ZYGHJZDHTFUPRJ-UHFFFAOYSA-N	C9H6O2	C1=CC=C2C(=C1)C=CC(=O)O2	Coumarins and derivatives	132.523652
2-Hydroxyphenylacetate|C05852	153.0546442	-1	[M+H]+	CCVYRRGZDBSHFU-UHFFFAOYSA-N	C8H8O3	C1=CC=C(C(=C1)CC(=O)O)O	2(hydroxyphenyl)acetic acids	132.1480772
2-Hydroxyphenylacetate|C05852	135.0440442	-1	[M+H-H2O]+	CCVYRRGZDBSHFU-UHFFFAOYSA-N	C8H8O3	C1=CC=C(C(=C1)CC(=O)O)O	2(hydroxyphenyl)acetic acids	127.6192894
2-Hydroxyphenylacetate|C05852	175.0366442	-1	[M+Na]+	CCVYRRGZDBSHFU-UHFFFAOYSA-N	C8H8O3	C1=CC=C(C(=C1)CC(=O)O)O	2(hydroxyphenyl)acetic acids	137.5899812
2-Hydroxyphenylacetate|C05852	170.0812442	-1	[M+NH4]+	CCVYRRGZDBSHFU-UHFFFAOYSA-N	C8H8O3	C1=CC=C(C(=C1)CC(=O)O)O	2(hydroxyphenyl)acetic acids	136.3715093
Phenylethyl alcohol|C05853	123.080465	-1	[M+H]+	WRMNZCZEMHIOCP-UHFFFAOYSA-N	C8H10O	C1=CC=C(C=C1)CCO	Benzene and substituted derivatives	125.3889028
Phenylethyl alcohol|C05853	105.069865	-1	[M+H-H2O]+	WRMNZCZEMHIOCP-UHFFFAOYSA-N	C8H10O	C1=CC=C(C=C1)CCO	Benzene and substituted derivatives	120.5818333
Phenylethyl alcohol|C05853	145.062465	-1	[M+Na]+	WRMNZCZEMHIOCP-UHFFFAOYSA-N	C8H10O	C1=CC=C(C=C1)CCO	Benzene and substituted derivatives	131.1729679
Phenylethyl alcohol|C05853	140.107065	-1	[M+NH4]+	WRMNZCZEMHIOCP-UHFFFAOYSA-N	C8H10O	C1=CC=C(C=C1)CCO	Benzene and substituted derivatives	129.8771288
4-Hydroxycinnamyl alcohol 4-D-glucoside|C05855	313.1282031	-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	174.0362353
4-Hydroxycinnamyl alcohol 4-D-glucoside|C05855	295.1176031	-1	[M+H-H2O]+	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	170.8820728
4-Hydroxycinnamyl alcohol 4-D-glucoside|C05855	335.1102031	-1	[M+Na]+	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	177.792546
4-Hydroxycinnamyl alcohol 4-D-glucoside|C05855	330.1548031	-1	[M+NH4]+	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	176.9547719
Thiamine aldehyde|C05856	264.1039572	-1	[M+H]+	YLTKXCQXTWMOIT-UHFFFAOYSA-N	C12H15N4OS	CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CC=O	Aminopyrimidines and derivatives	158.4699373
Thiamine aldehyde|C05856	246.0933572	-1	[M+H-H2O]+	YLTKXCQXTWMOIT-UHFFFAOYSA-N	C12H15N4OS	CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CC=O	Aminopyrimidines and derivatives	154.9651013
Thiamine aldehyde|C05856	286.0859572	-1	[M+Na]+	YLTKXCQXTWMOIT-UHFFFAOYSA-N	C12H15N4OS	CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CC=O	Aminopyrimidines and derivatives	162.6564489
Thiamine aldehyde|C05856	281.1305572	-1	[M+NH4]+	YLTKXCQXTWMOIT-UHFFFAOYSA-N	C12H15N4OS	CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CC=O	Aminopyrimidines and derivatives	161.7214938
UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysine|C05892	1008.284669	-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	280.4643783
UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysine|C05892	990.274069	-1	[M+H-H2O]+	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	281.3202891
UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysine|C05892	1030.266669	-1	[M+Na]+	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	279.3705136
UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysine|C05892	1025.311269	-1	[M+NH4]+	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	279.6217744
Piceatannol|C05901	245.080859	-1	[M+H]+	CDRPUGZCRXZLFL-OWOJBTEDSA-N	C14H12O4	C1=CC(=C(C=C1/C=C/C2=CC(=CC(=C2)O)O)O)O	Stilbenes	155.604868
Piceatannol|C05901	227.070259	-1	[M+H-H2O]+	CDRPUGZCRXZLFL-OWOJBTEDSA-N	C14H12O4	C1=CC(=C(C=C1/C=C/C2=CC(=CC(=C2)O)O)O)O	Stilbenes	151.5127909
Piceatannol|C05901	267.062859	-1	[M+Na]+	CDRPUGZCRXZLFL-OWOJBTEDSA-N	C14H12O4	C1=CC(=C(C=C1/C=C/C2=CC(=CC(=C2)O)O)O)O	Stilbenes	160.5080451
Piceatannol|C05901	262.107459	-1	[M+NH4]+	CDRPUGZCRXZLFL-OWOJBTEDSA-N	C14H12O4	C1=CC(=C(C=C1/C=C/C2=CC(=CC(=C2)O)O)O)O	Stilbenes	159.4115514
3-Methoxyapigenin|C05902	301.0706882	-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	168.0488267
3-Methoxyapigenin|C05902	283.0600882	-1	[M+H-H2O]+	VJJZJBUCDWKPLC-UHFFFAOYSA-N	C16H12O6	COC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O	3-O-methylated flavonoids	164.311616
3-Methoxyapigenin|C05902	323.0526882	-1	[M+Na]+	VJJZJBUCDWKPLC-UHFFFAOYSA-N	C16H12O6	COC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O	3-O-methylated flavonoids	172.5168333
3-Methoxyapigenin|C05902	318.0972882	-1	[M+NH4]+	VJJZJBUCDWKPLC-UHFFFAOYSA-N	C16H12O6	COC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O	3-O-methylated flavonoids	171.5186257
Kaempferol|C05903	287.0550381	-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	164.5486398
Kaempferol|C05903	269.0444381	-1	[M+H-H2O]+	IYRMWMYZSQPJKC-UHFFFAOYSA-N	C15H10O6	C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O	Flavonols	160.7204627
Kaempferol|C05903	309.0370381	-1	[M+Na]+	IYRMWMYZSQPJKC-UHFFFAOYSA-N	C15H10O6	C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O	Flavonols	169.1280527
Kaempferol|C05903	304.0816381	-1	[M+NH4]+	IYRMWMYZSQPJKC-UHFFFAOYSA-N	C15H10O6	C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O	Flavonols	168.1046972
Pelargonidin|C05904	272.0679485	-1	[M+H]+	XVFMGWDSJLBXDZ-UHFFFAOYSA-O	C15H11O5	C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O)O	7-hydroxyflavonoids	161.575209
Pelargonidin|C05904	254.0573485	-1	[M+H-H2O]+	XVFMGWDSJLBXDZ-UHFFFAOYSA-O	C15H11O5	C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O)O	7-hydroxyflavonoids	157.6671905
Pelargonidin|C05904	294.0499485	-1	[M+Na]+	XVFMGWDSJLBXDZ-UHFFFAOYSA-O	C15H11O5	C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O)O	7-hydroxyflavonoids	166.2528469
Pelargonidin|C05904	289.0945485	-1	[M+NH4]+	XVFMGWDSJLBXDZ-UHFFFAOYSA-O	C15H11O5	C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O)O	7-hydroxyflavonoids	165.2072766
Cyanidin|C05905	288.0628632	-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	165.1435806
Cyanidin|C05905	270.0522632	-1	[M+H-H2O]+	VEVZSMAEJFVWIL-UHFFFAOYSA-O	C15H11O6	C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O)O)O	7-hydroxyflavonoids	161.3651403
Cyanidin|C05905	310.0448632	-1	[M+Na]+	VEVZSMAEJFVWIL-UHFFFAOYSA-O	C15H11O6	C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O)O)O	7-hydroxyflavonoids	169.6623824
Cyanidin|C05905	305.0894632	-1	[M+NH4]+	VEVZSMAEJFVWIL-UHFFFAOYSA-O	C15H11O6	C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O)O)O	7-hydroxyflavonoids	168.6526805
Leucocyanidin|C05906	307.0812529	-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	172.1310874
Leucocyanidin|C05906	289.0706529	-1	[M+H-H2O]+	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	168.577207
Leucocyanidin|C05906	329.0632529	-1	[M+Na]+	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	176.375052
Leucocyanidin|C05906	324.1078529	-1	[M+NH4]+	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	175.4273737
Luteoforol|C05907	291.0863383	-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	168.1903255
Luteoforol|C05907	273.0757383	-1	[M+H-H2O]+	FSYDWKPCKNCRDI-ABLWVSNPSA-N	C15H14O6	C1[C@H](OC2=CC(=CC(=C2C1O)O)O)C3=CC(=C(C=C3)O)O	Flavan-4-ols	164.5118325
Luteoforol|C05907	313.0683383	-1	[M+Na]+	FSYDWKPCKNCRDI-ABLWVSNPSA-N	C15H14O6	C1[C@H](OC2=CC(=CC(=C2C1O)O)O)C3=CC(=C(C=C3)O)O	Flavan-4-ols	172.5870119
Luteoforol|C05907	308.1129383	-1	[M+NH4]+	FSYDWKPCKNCRDI-ABLWVSNPSA-N	C15H14O6	C1[C@H](OC2=CC(=CC(=C2C1O)O)O)C3=CC(=C(C=C3)O)O	Flavan-4-ols	171.6048486
Delphinidin|C05908	304.0577778	-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	168.5696268
Delphinidin|C05908	286.0471778	-1	[M+H-H2O]+	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	164.9182854
Delphinidin|C05908	326.0397778	-1	[M+Na]+	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	172.9327179
Delphinidin|C05908	321.0843778	-1	[M+NH4]+	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	171.9581703
Leucodelphinidin|C05909	323.0761675	-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	175.2125162
Leucodelphinidin|C05909	305.0655675	-1	[M+H-H2O]+	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	171.7815774
Leucodelphinidin|C05909	345.0581675	-1	[M+Na]+	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	179.3059753
Leucodelphinidin|C05909	340.1027675	-1	[M+NH4]+	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	178.3922655
Pentahydroxyflavanone|C05911	305.0656028	-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	169.8749421
Pentahydroxyflavanone|C05911	287.0550028	-1	[M+H-H2O]+	USQXPEWRYWRRJD-LBPRGKRZSA-N	C15H12O7	C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C(=C3)O)O)O	Flavanones	166.2752509
Pentahydroxyflavanone|C05911	327.0476028	-1	[M+Na]+	USQXPEWRYWRRJD-LBPRGKRZSA-N	C15H12O7	C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C(=C3)O)O)O	Flavanones	174.1749346
Pentahydroxyflavanone|C05911	322.0922028	-1	[M+NH4]+	USQXPEWRYWRRJD-LBPRGKRZSA-N	C15H12O7	C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C(=C3)O)O)O	Flavanones	173.2146159
(3Z)-Phycoerythrobilin|C05912	587.2864352	-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	240.5953087
(3Z)-Phycoerythrobilin|C05912	569.2758352	-1	[M+H-H2O]+	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	238.9975143
(3Z)-Phycoerythrobilin|C05912	609.2684352	-1	[M+Na]+	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	242.4651867
(3Z)-Phycoerythrobilin|C05912	604.3130352	-1	[M+NH4]+	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	242.0513637
(3Z)-Phytochromobilin|C05913	585.2707852	-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	240.5370103
(3Z)-Phytochromobilin|C05913	567.2601852	-1	[M+H-H2O]+	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	238.8685441
(3Z)-Phytochromobilin|C05913	607.2527852	-1	[M+Na]+	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	242.4924099
(3Z)-Phytochromobilin|C05913	602.2973852	-1	[M+NH4]+	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	242.0593796
all-trans-Dehydroretinal|C05918	283.2056657	-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	171.6221493
all-trans-Dehydroretinal|C05918	265.1950657	-1	[M+H-H2O]+	QHNVWXUULMZJKD-OVSJKPMPSA-N	C20H26O	CC1=C(C(CC=C1)(C)C)/C=C/C(=C/C=C/C(=C/C=O)/C)/C	Retinoids	168.2325354
all-trans-Dehydroretinal|C05918	305.1876657	-1	[M+Na]+	QHNVWXUULMZJKD-OVSJKPMPSA-N	C20H26O	CC1=C(C(CC=C1)(C)C)/C=C/C(=C/C=C/C(=C/C=O)/C)/C	Retinoids	175.6757115
all-trans-Dehydroretinal|C05918	300.2322657	-1	[M+NH4]+	QHNVWXUULMZJKD-OVSJKPMPSA-N	C20H26O	CC1=C(C(CC=C1)(C)C)/C=C/C(=C/C=C/C(=C/C=O)/C)/C	Retinoids	174.7699854
Biotinyl-5'-AMP|C05921	574.1479833	-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	222.2786014
Biotinyl-5'-AMP|C05921	556.1373833	-1	[M+H-H2O]+	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	221.0644542
Biotinyl-5'-AMP|C05921	596.1299833	-1	[M+Na]+	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	223.6732311
Biotinyl-5'-AMP|C05921	591.1745833	-1	[M+NH4]+	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	223.3672081
Formamidopyrimidine nucleoside triphosphate|C05922	542.0085249	-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	204.3817093
Formamidopyrimidine nucleoside triphosphate|C05922	523.9979249	-1	[M+H-H2O]+	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	202.7648837
Formamidopyrimidine nucleoside triphosphate|C05922	563.9905249	-1	[M+Na]+	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	206.2624194
Formamidopyrimidine nucleoside triphosphate|C05922	559.0351249	-1	[M+NH4]+	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	205.8473457
2,5-Diaminopyrimidine nucleoside triphosphate|C05923	514.0136103	-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	200.6278211
2,5-Diaminopyrimidine nucleoside triphosphate|C05923	496.0030103	-1	[M+H-H2O]+	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	198.8194018
2,5-Diaminopyrimidine nucleoside triphosphate|C05923	535.9956103	-1	[M+Na]+	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	202.7413779
2,5-Diaminopyrimidine nucleoside triphosphate|C05923	531.0402103	-1	[M+NH4]+	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	202.2739146
Molybdopterin|C05924	396.0196119	-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	182.9051298
Molybdopterin|C05924	378.0090119	-1	[M+H-H2O]+	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	180.2624557
Molybdopterin|C05924	418.0016119	-1	[M+Na]+	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	186.0357154
Molybdopterin|C05924	413.0462119	-1	[M+NH4]+	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	185.3391215
Dihydroneopterin phosphate|C05925	336.0703845	-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	171.2554877
Dihydroneopterin phosphate|C05925	318.0597845	-1	[M+H-H2O]+	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	168.2524214
Dihydroneopterin phosphate|C05925	358.0523845	-1	[M+Na]+	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	174.8268986
Dihydroneopterin phosphate|C05925	353.0969845	-1	[M+NH4]+	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	174.0308485
Neopterin|C05926	254.0884039	-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	155.8690665
Neopterin|C05926	236.0778039	-1	[M+H-H2O]+	BMQYVXCPAOLZOK-XINAWCOVSA-N	C9H11N5O4	C1=C(N=C2C(=N1)NC(=NC2=O)N)[C@@H]([C@@H](CO)O)O	Biopterins and derivatives	152.2146143
Neopterin|C05926	276.0704039	-1	[M+Na]+	BMQYVXCPAOLZOK-XINAWCOVSA-N	C9H11N5O4	C1=C(N=C2C(=N1)NC(=NC2=O)N)[C@@H]([C@@H](CO)O)O	Biopterins and derivatives	160.2377017
Neopterin|C05926	271.1150039	-1	[M+NH4]+	BMQYVXCPAOLZOK-XINAWCOVSA-N	C9H11N5O4	C1=C(N=C2C(=N1)NC(=NC2=O)N)[C@@H]([C@@H](CO)O)O	Biopterins and derivatives	159.2617409
7,8-Dihydromethanopterin|C05927	775.2546163	-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	255.150895
7,8-Dihydromethanopterin|C05927	757.2440163	-1	[M+H-H2O]+	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	255.1531467
7,8-Dihydromethanopterin|C05927	797.2366163	-1	[M+Na]+	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	255.0768641
7,8-Dihydromethanopterin|C05927	792.2812163	-1	[M+NH4]+	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	255.1003584
(6R)-10-Formyltetrahydropteroyldiglutamate|C05928	603.2157894	-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	224.6515571
(6R)-10-Formyltetrahydropteroyldiglutamate|C05928	585.2051894	-1	[M+H-H2O]+	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	223.8734779
(6R)-10-Formyltetrahydropteroyldiglutamate|C05928	625.1977894	-1	[M+Na]+	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	225.5177164
(6R)-10-Formyltetrahydropteroyldiglutamate|C05928	620.2423894	-1	[M+NH4]+	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	225.3304568
N-Succinyl-L-glutamate|C05931	248.0765019	-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	153.276861
N-Succinyl-L-glutamate|C05931	230.0659019	-1	[M+H-H2O]+	JCNBNOQGFSXOML-YFKPBYRVSA-N	C9H13NO7	C(CC(=O)O)[C@@H](C(=O)O)NC(=O)CCC(=O)O	Glutamic acid and derivatives	150.0649407
N-Succinyl-L-glutamate|C05931	270.0585019	-1	[M+Na]+	JCNBNOQGFSXOML-YFKPBYRVSA-N	C9H13NO7	C(CC(=O)O)[C@@H](C(=O)O)NC(=O)CCC(=O)O	Glutamic acid and derivatives	157.1092691
N-Succinyl-L-glutamate|C05931	265.1031019	-1	[M+NH4]+	JCNBNOQGFSXOML-YFKPBYRVSA-N	C9H13NO7	C(CC(=O)O)[C@@H](C(=O)O)NC(=O)CCC(=O)O	Glutamic acid and derivatives	156.253809
N-Succinyl-L-glutamate 5-semialdehyde|C05932	232.0815872	-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	150.3564638
N-Succinyl-L-glutamate 5-semialdehyde|C05932	214.0709872	-1	[M+H-H2O]+	XTOKIEIBKARFSZ-LURJTMIESA-N	C9H13NO6	C(C[C@@H](C(=O)O)NC(=O)CCC(=O)O)C=O	N-acyl-L-alpha-amino acids	147.0548952
N-Succinyl-L-glutamate 5-semialdehyde|C05932	254.0635872	-1	[M+Na]+	XTOKIEIBKARFSZ-LURJTMIESA-N	C9H13NO6	C(C[C@@H](C(=O)O)NC(=O)CCC(=O)O)C=O	N-acyl-L-alpha-amino acids	154.2988987
N-Succinyl-L-glutamate 5-semialdehyde|C05932	249.1081872	-1	[M+NH4]+	XTOKIEIBKARFSZ-LURJTMIESA-N	C9H13NO6	C(C[C@@H](C(=O)O)NC(=O)CCC(=O)O)C=O	N-acyl-L-alpha-amino acids	153.4185796
N(omega)-Hydroxyarginine|C05933	191.1138904	-1	[M+H]+	FQWRAVYMZULPNK-BYPYZUCNSA-N	C6H14N4O3	C(C[C@@H](C(=O)O)N)CN=C(N)NO	Arginine and derivatives	141.2491974
N(omega)-Hydroxyarginine|C05933	173.1032904	-1	[M+H-H2O]+	FQWRAVYMZULPNK-BYPYZUCNSA-N	C6H14N4O3	C(C[C@@H](C(=O)O)N)CN=C(N)NO	Arginine and derivatives	137.5824416
N(omega)-Hydroxyarginine|C05933	213.0958904	-1	[M+Na]+	FQWRAVYMZULPNK-BYPYZUCNSA-N	C6H14N4O3	C(C[C@@H](C(=O)O)N)CN=C(N)NO	Arginine and derivatives	145.6392211
N(omega)-Hydroxyarginine|C05933	208.1404904	-1	[M+NH4]+	FQWRAVYMZULPNK-BYPYZUCNSA-N	C6H14N4O3	C(C[C@@H](C(=O)O)N)CN=C(N)NO	Arginine and derivatives	144.6578323
N4-Acetylaminobutanal|C05936	130.0862787	-1	[M+H]+	DDSLGZOYEPKPSJ-UHFFFAOYSA-N	C6H11NO2	CC(=O)NCCCC=O	Alpha-hydrogen aldehydes	130.0205602
N4-Acetylaminobutanal|C05936	112.0756787	-1	[M+H-H2O]+	DDSLGZOYEPKPSJ-UHFFFAOYSA-N	C6H11NO2	CC(=O)NCCCC=O	Alpha-hydrogen aldehydes	125.9348646
N4-Acetylaminobutanal|C05936	152.0682787	-1	[M+Na]+	DDSLGZOYEPKPSJ-UHFFFAOYSA-N	C6H11NO2	CC(=O)NCCCC=O	Alpha-hydrogen aldehydes	134.9261609
N4-Acetylaminobutanal|C05936	147.1128787	-1	[M+NH4]+	DDSLGZOYEPKPSJ-UHFFFAOYSA-N	C6H11NO2	CC(=O)NCCCC=O	Alpha-hydrogen aldehydes	133.8281496
L-4-Hydroxyglutamate semialdehyde|C05938	148.0604578	-1	[M+H]+	XCXUZPXOFFRGGP-DMTCNVIQSA-N	C5H9NO4	C([C@H](C=O)O)[C@@H](C(=O)O)N	L-alpha-amino acids	133.7594173
L-4-Hydroxyglutamate semialdehyde|C05938	130.0498578	-1	[M+H-H2O]+	XCXUZPXOFFRGGP-DMTCNVIQSA-N	C5H9NO4	C([C@H](C=O)O)[C@@H](C(=O)O)N	L-alpha-amino acids	129.7399639
L-4-Hydroxyglutamate semialdehyde|C05938	170.0424578	-1	[M+Na]+	XCXUZPXOFFRGGP-DMTCNVIQSA-N	C5H9NO4	C([C@H](C=O)O)[C@@H](C(=O)O)N	L-alpha-amino acids	138.5825064
L-4-Hydroxyglutamate semialdehyde|C05938	165.0870578	-1	[M+NH4]+	XCXUZPXOFFRGGP-DMTCNVIQSA-N	C5H9NO4	C([C@H](C=O)O)[C@@H](C(=O)O)N	L-alpha-amino acids	137.5032528
Linatine|C05939	260.1241208	-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	156.2564227
Linatine|C05939	242.1135208	-1	[M+H-H2O]+	KWWHDNLMGLRNRN-NKWVEPMBSA-N	C10H17N3O5	C1C[C@@H](N(C1)NC(=O)CC[C@@H](C(=O)O)N)C(=O)O	Glutamine and derivatives	152.9874783
Linatine|C05939	282.1061208	-1	[M+Na]+	KWWHDNLMGLRNRN-NKWVEPMBSA-N	C10H17N3O5	C1C[C@@H](N(C1)NC(=O)CC[C@@H](C(=O)O)N)C(=O)O	Glutamine and derivatives	160.155998
Linatine|C05939	277.1507208	-1	[M+NH4]+	KWWHDNLMGLRNRN-NKWVEPMBSA-N	C10H17N3O5	C1C[C@@H](N(C1)NC(=O)CC[C@@H](C(=O)O)N)C(=O)O	Glutamine and derivatives	159.2856297
2-Oxo-4-hydroxy-5-aminovalerate|C05941	148.0604578	-1	[M+H]+	ICMJZHFYQVZYQN-GSVOUGTGSA-N	C5H9NO4	C([C@H](CN)O)C(=O)C(=O)O	Short-chain keto acids and derivatives	133.5091952
2-Oxo-4-hydroxy-5-aminovalerate|C05941	130.0498578	-1	[M+H-H2O]+	ICMJZHFYQVZYQN-GSVOUGTGSA-N	C5H9NO4	C([C@H](CN)O)C(=O)C(=O)O	Short-chain keto acids and derivatives	129.484166
2-Oxo-4-hydroxy-5-aminovalerate|C05941	170.0424578	-1	[M+Na]+	ICMJZHFYQVZYQN-GSVOUGTGSA-N	C5H9NO4	C([C@H](CN)O)C(=O)C(=O)O	Short-chain keto acids and derivatives	138.3391472
2-Oxo-4-hydroxy-5-aminovalerate|C05941	165.0870578	-1	[M+NH4]+	ICMJZHFYQVZYQN-GSVOUGTGSA-N	C5H9NO4	C([C@H](CN)O)C(=O)C(=O)O	Short-chain keto acids and derivatives	137.258341
Pyrrole-2-carboxylate|C05942	112.0393284	-1	[M+H]+	WRHZVMBBRYBTKZ-UHFFFAOYSA-N	C5H5NO2	C1=CNC(=C1)C(=O)O	Pyrrole 2-carboxylic acids	123.0868801
Pyrrole-2-carboxylate|C05942	94.0287284	-1	[M+H-H2O]+	WRHZVMBBRYBTKZ-UHFFFAOYSA-N	C5H5NO2	C1=CNC(=C1)C(=O)O	Pyrrole 2-carboxylic acids	118.1519413
Pyrrole-2-carboxylate|C05942	134.0213284	-1	[M+Na]+	WRHZVMBBRYBTKZ-UHFFFAOYSA-N	C5H5NO2	C1=CNC(=C1)C(=O)O	Pyrrole 2-carboxylic acids	129.0283071
Pyrrole-2-carboxylate|C05942	129.0659284	-1	[M+NH4]+	WRHZVMBBRYBTKZ-UHFFFAOYSA-N	C5H5NO2	C1=CNC(=C1)C(=O)O	Pyrrole 2-carboxylic acids	127.6968729
Pantothenol|C05944	206.1387082	-1	[M+H]+	SNPLKNRPJHDVJA-ZETCQYMHSA-N	C9H19NO4	CC(C)(CO)[C@H](C(=O)NCCCO)O	N-acyl amines	146.8983097
Pantothenol|C05944	188.1281082	-1	[M+H-H2O]+	SNPLKNRPJHDVJA-ZETCQYMHSA-N	C9H19NO4	CC(C)(CO)[C@H](C(=O)NCCCO)O	N-acyl amines	143.4721756
Pantothenol|C05944	228.1207082	-1	[M+Na]+	SNPLKNRPJHDVJA-ZETCQYMHSA-N	C9H19NO4	CC(C)(CO)[C@H](C(=O)NCCCO)O	N-acyl amines	150.9939898
Pantothenol|C05944	223.1653082	-1	[M+NH4]+	SNPLKNRPJHDVJA-ZETCQYMHSA-N	C9H19NO4	CC(C)(CO)[C@H](C(=O)NCCCO)O	N-acyl amines	150.0790125
L-Arginine phosphate|C05945	255.0853063	-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	153.511714
L-Arginine phosphate|C05945	237.0747063	-1	[M+H-H2O]+	CCTIOCVIZPCTGO-BYPYZUCNSA-N	C6H15N4O5P	C(C[C@@H](C(=O)O)N)CN=C(N)NP(=O)(O)O	L-alpha-amino acids	150.2496437
L-Arginine phosphate|C05945	277.0673063	-1	[M+Na]+	CCTIOCVIZPCTGO-BYPYZUCNSA-N	C6H15N4O5P	C(C[C@@H](C(=O)O)N)CN=C(N)NP(=O)(O)O	L-alpha-amino acids	157.4048217
L-Arginine phosphate|C05945	272.1119063	-1	[M+NH4]+	CCTIOCVIZPCTGO-BYPYZUCNSA-N	C6H15N4O5P	C(C[C@@H](C(=O)O)N)CN=C(N)NP(=O)(O)O	L-alpha-amino acids	156.5357274
12-Keto-leukotriene B4|C05949	335.2217097	-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	188.9843823
12-Keto-leukotriene B4|C05949	317.2111097	-1	[M+H-H2O]+	SJVWVCVZWMJXOK-NOJHDUNKSA-N	C20H30O4	CCCCC/C=C\CC(=O)/C=C/C=C/C=C\[C@H](CCCC(=O)O)O	Leukotrienes	186.1322167
12-Keto-leukotriene B4|C05949	357.2037097	-1	[M+Na]+	SJVWVCVZWMJXOK-NOJHDUNKSA-N	C20H30O4	CCCCC/C=C\CC(=O)/C=C/C=C/C=C\[C@H](CCCC(=O)O)O	Leukotrienes	192.3806315
12-Keto-leukotriene B4|C05949	352.2483097	-1	[M+NH4]+	SJVWVCVZWMJXOK-NOJHDUNKSA-N	C20H30O4	CCCCC/C=C\CC(=O)/C=C/C=C/C=C\[C@H](CCCC(=O)O)O	Leukotrienes	191.6231997
20-COOH-Leukotriene B4|C05950	367.2115389	-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	192.884042
20-COOH-Leukotriene B4|C05950	349.2009389	-1	[M+H-H2O]+	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	190.2741634
20-COOH-Leukotriene B4|C05950	389.1935389	-1	[M+Na]+	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	195.9844882
20-COOH-Leukotriene B4|C05950	384.2381389	-1	[M+NH4]+	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	195.2937412
Leukotriene D4|C05951	497.2680083	-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	228.0580863
Leukotriene D4|C05951	479.2574083	-1	[M+H-H2O]+	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	226.3493036
Leukotriene D4|C05951	519.2500083	-1	[M+Na]+	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	230.0619377
Leukotriene D4|C05951	514.2946083	-1	[M+NH4]+	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	229.6180635
Leukotriene E4|C05952	440.2465446	-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	215.7993522
Leukotriene E4|C05952	422.2359446	-1	[M+H-H2O]+	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	213.7396996
Leukotriene E4|C05952	462.2285446	-1	[M+Na]+	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	218.2294721
Leukotriene E4|C05952	457.2731446	-1	[M+NH4]+	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	217.6897033
Prostaglandin A2|C05953	335.2217097	-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	188.0059244
Prostaglandin A2|C05953	317.2111097	-1	[M+H-H2O]+	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	185.1582369
Prostaglandin A2|C05953	357.2037097	-1	[M+Na]+	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	191.3932397
Prostaglandin A2|C05953	352.2483097	-1	[M+NH4]+	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	190.6381545
Prostaglandin B2|C05954	335.2217097	-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	188.2128057
Prostaglandin B2|C05954	317.2111097	-1	[M+H-H2O]+	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	185.4151661
Prostaglandin B2|C05954	357.2037097	-1	[M+Na]+	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	191.5393886
Prostaglandin B2|C05954	352.2483097	-1	[M+NH4]+	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	190.7979596
Prostaglandin C2|C05955	335.2217097	-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	188.0902293
Prostaglandin C2|C05955	317.2111097	-1	[M+H-H2O]+	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	185.2660693
Prostaglandin C2|C05955	357.2037097	-1	[M+Na]+	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	191.4489872
Prostaglandin C2|C05955	352.2483097	-1	[M+NH4]+	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	190.700324
Prostaglandin G2|C05956	369.227189	-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	195.4099399
Prostaglandin G2|C05956	351.216589	-1	[M+H-H2O]+	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	192.819805
Prostaglandin G2|C05956	391.209189	-1	[M+Na]+	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	198.4825394
Prostaglandin G2|C05956	386.253789	-1	[M+NH4]+	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	197.7984287
Prostaglandin J2|C05957	335.2217097	-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	187.9378963
Prostaglandin J2|C05957	317.2111097	-1	[M+H-H2O]+	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	185.0869728
Prostaglandin J2|C05957	357.2037097	-1	[M+Na]+	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	191.3291363
Prostaglandin J2|C05957	352.2483097	-1	[M+NH4]+	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	190.5731688
Delta-12-Prostaglandin J2|C05958	335.2217097	-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	188.0523732
Delta-12-Prostaglandin J2|C05958	317.2111097	-1	[M+H-H2O]+	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	185.230715
Delta-12-Prostaglandin J2|C05958	357.2037097	-1	[M+Na]+	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	191.4080963
Delta-12-Prostaglandin J2|C05958	352.2483097	-1	[M+NH4]+	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	190.6601154
15-Keto-prostaglandin F2alpha|C05960	353.2322744	-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	192.5709607
15-Keto-prostaglandin F2alpha|C05960	335.2216744	-1	[M+H-H2O]+	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	189.8941434
15-Keto-prostaglandin F2alpha|C05960	375.2142744	-1	[M+Na]+	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	195.7497584
15-Keto-prostaglandin F2alpha|C05960	370.2588744	-1	[M+NH4]+	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	195.0416718
6-Keto-prostaglandin F1alpha|C05961	371.2428391	-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	197.4518515
6-Keto-prostaglandin F1alpha|C05961	353.2322391	-1	[M+H-H2O]+	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	194.9257444
6-Keto-prostaglandin F1alpha|C05961	393.2248391	-1	[M+Na]+	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	200.4468835
6-Keto-prostaglandin F1alpha|C05961	388.2694391	-1	[M+NH4]+	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	199.780202
6-Keto-prostaglandin E1|C05962	369.227189	-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	195.6452435
6-Keto-prostaglandin E1|C05962	351.216589	-1	[M+H-H2O]+	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	193.0859806
6-Keto-prostaglandin E1|C05962	391.209189	-1	[M+Na]+	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	198.6806379
6-Keto-prostaglandin E1|C05962	386.253789	-1	[M+NH4]+	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	198.0048683
Thromboxane B2|C05963	371.2428391	-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	197.3608126
Thromboxane B2|C05963	353.2322391	-1	[M+H-H2O]+	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	194.7660852
Thromboxane B2|C05963	393.2248391	-1	[M+Na]+	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	200.4390666
Thromboxane B2|C05963	388.2694391	-1	[M+NH4]+	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	199.7536765
11-Dehydro-thromboxane B2|C05964	369.227189	-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	196.1114406
11-Dehydro-thromboxane B2|C05964	351.216589	-1	[M+H-H2O]+	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	193.5030731
11-Dehydro-thromboxane B2|C05964	391.209189	-1	[M+Na]+	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	199.2063597
11-Dehydro-thromboxane B2|C05964	386.253789	-1	[M+NH4]+	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	198.5172115
12(S)-HPETE|C05965	337.2373598	-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	190.5190198
12(S)-HPETE|C05965	319.2267598	-1	[M+H-H2O]+	ZIOZYRSDNLNNNJ-LQWMCKPYSA-N	C20H32O4	CCCCC/C=C\C[C@@H](/C=C/C=C\C/C=C\CCCC(=O)O)OO	Hydroperoxyeicosatetraenoic acids	187.7073092
12(S)-HPETE|C05965	359.2193598	-1	[M+Na]+	ZIOZYRSDNLNNNJ-LQWMCKPYSA-N	C20H32O4	CCCCC/C=C\C[C@@H](/C=C/C=C\C/C=C\CCCC(=O)O)OO	Hydroperoxyeicosatetraenoic acids	193.8660415
12(S)-HPETE|C05965	354.2639598	-1	[M+NH4]+	ZIOZYRSDNLNNNJ-LQWMCKPYSA-N	C20H32O4	CCCCC/C=C\C[C@@H](/C=C/C=C\C/C=C\CCCC(=O)O)OO	Hydroperoxyeicosatetraenoic acids	193.1196919
15(S)-HPETE|C05966	337.2373598	-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	190.4109604
15(S)-HPETE|C05966	319.2267598	-1	[M+H-H2O]+	BFWYTORDSFIVKP-VAEKSGALSA-N	C20H32O4	CCCCC[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)OO	Hydroperoxyeicosatetraenoic acids	187.5993535
15(S)-HPETE|C05966	359.2193598	-1	[M+Na]+	BFWYTORDSFIVKP-VAEKSGALSA-N	C20H32O4	CCCCC[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)OO	Hydroperoxyeicosatetraenoic acids	193.7578605
15(S)-HPETE|C05966	354.2639598	-1	[M+NH4]+	BFWYTORDSFIVKP-VAEKSGALSA-N	C20H32O4	CCCCC[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)OO	Hydroperoxyeicosatetraenoic acids	193.0115378
Propane-1-ol|C05979	61.06481494	-1	[M+H]+	BDERNNFJNOPAEC-UHFFFAOYSA-N	C3H8O	CCCO	Primary alcohols	119.2277962
Propane-1-ol|C05979	43.05421494	-1	[M+H-H2O]+	BDERNNFJNOPAEC-UHFFFAOYSA-N	C3H8O	CCCO	Primary alcohols	114.6217077
Propane-1-ol|C05979	83.04681494	-1	[M+Na]+	BDERNNFJNOPAEC-UHFFFAOYSA-N	C3H8O	CCCO	Primary alcohols	124.7770342
Propane-1-ol|C05979	78.09141494	-1	[M+NH4]+	BDERNNFJNOPAEC-UHFFFAOYSA-N	C3H8O	CCCO	Primary alcohols	123.5331274
Propionyladenylate|C05983	404.0965993	-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	188.2366372
Propionyladenylate|C05983	386.0859993	-1	[M+H-H2O]+	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	185.8015552
Propionyladenylate|C05983	426.0785993	-1	[M+Na]+	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	191.1146631
Propionyladenylate|C05983	421.1231993	-1	[M+NH4]+	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	190.4749216
2-Hydroxybutanoic acid|C05984	105.0546442	-1	[M+H]+	AFENDNXGAFYKQO-VKHMYHEASA-N	C4H8O3	CC[C@@H](C(=O)O)O	Alpha hydroxy acids and derivatives	127.7048076
2-Hydroxybutanoic acid|C05984	87.0440442	-1	[M+H-H2O]+	AFENDNXGAFYKQO-VKHMYHEASA-N	C4H8O3	CC[C@@H](C(=O)O)O	Alpha hydroxy acids and derivatives	123.3630785
2-Hydroxybutanoic acid|C05984	127.0366442	-1	[M+Na]+	AFENDNXGAFYKQO-VKHMYHEASA-N	C4H8O3	CC[C@@H](C(=O)O)O	Alpha hydroxy acids and derivatives	132.9250365
2-Hydroxybutanoic acid|C05984	122.0812442	-1	[M+NH4]+	AFENDNXGAFYKQO-VKHMYHEASA-N	C4H8O3	CC[C@@H](C(=O)O)O	Alpha hydroxy acids and derivatives	131.7559003
3-Oxopropionyl-CoA|C05989	838.1279886	-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	251.4623047
3-Oxopropionyl-CoA|C05989	820.1173886	-1	[M+H-H2O]+	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	251.8232501
3-Oxopropionyl-CoA|C05989	860.1099886	-1	[M+Na]+	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	250.9560279
3-Oxopropionyl-CoA|C05989	855.1545886	-1	[M+NH4]+	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	251.076423
Isoscoparine|C05990	463.1235117	-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	210.3280056
Isoscoparine|C05990	445.1129117	-1	[M+H-H2O]+	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	207.8655738
Isoscoparine|C05990	485.1055117	-1	[M+Na]+	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	213.2402591
Isoscoparine|C05990	480.1501117	-1	[M+NH4]+	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	212.5927164
Acetyl adenylate|C05993	390.0809492	-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	184.2375793
Acetyl adenylate|C05993	372.0703492	-1	[M+H-H2O]+	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	181.6427323
Acetyl adenylate|C05993	412.0629492	-1	[M+Na]+	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	187.3102174
Acetyl adenylate|C05993	407.1075492	-1	[M+NH4]+	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	186.6266453
7-Hydroxy-6-methyl-8-ribityllumazine|C05995	329.109199	-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	170.5901379
7-Hydroxy-6-methyl-8-ribityllumazine|C05995	311.098599	-1	[M+H-H2O]+	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	167.5878201
7-Hydroxy-6-methyl-8-ribityllumazine|C05995	351.091199	-1	[M+Na]+	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	174.1613693
7-Hydroxy-6-methyl-8-ribityllumazine|C05995	346.135799	-1	[M+NH4]+	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	173.3652897
3-Hydroxyisovaleryl-CoA|C05998	868.1749388	-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	260.6904358
3-Hydroxyisovaleryl-CoA|C05998	850.1643388	-1	[M+H-H2O]+	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	261.1582144
3-Hydroxyisovaleryl-CoA|C05998	890.1569388	-1	[M+Na]+	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	260.058136
3-Hydroxyisovaleryl-CoA|C05998	885.2015388	-1	[M+NH4]+	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	260.2065196
Benzenamine sulfate|C06011	173.0141391	-1	[M+H]+	BEHLMOQXOSLGHN-UHFFFAOYSA-M	C6H6NO3S	C1=CC=C(C=C1)NS(=O)(=O)[O-]	Sulfanilides	137.6670112
Benzenamine sulfate|C06011	155.0035391	-1	[M+H-H2O]+	BEHLMOQXOSLGHN-UHFFFAOYSA-M	C6H6NO3S	C1=CC=C(C=C1)NS(=O)(=O)[O-]	Sulfanilides	133.2437458
Benzenamine sulfate|C06011	194.9961391	-1	[M+Na]+	BEHLMOQXOSLGHN-UHFFFAOYSA-M	C6H6NO3S	C1=CC=C(C=C1)NS(=O)(=O)[O-]	Sulfanilides	142.978562
Benzenamine sulfate|C06011	190.0407391	-1	[M+NH4]+	BEHLMOQXOSLGHN-UHFFFAOYSA-M	C6H6NO3S	C1=CC=C(C=C1)NS(=O)(=O)[O-]	Sulfanilides	141.7896222
dTDP-4-acetamido-4,6-dideoxy-D-glucose|C06018	590.1146907	-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	219.7825289
dTDP-4-acetamido-4,6-dideoxy-D-glucose|C06018	572.1040907	-1	[M+H-H2O]+	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	218.5809238
dTDP-4-acetamido-4,6-dideoxy-D-glucose|C06018	612.0966907	-1	[M+Na]+	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	221.1602904
dTDP-4-acetamido-4,6-dideoxy-D-glucose|C06018	607.1412907	-1	[M+NH4]+	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	220.8582181
D-arabino-Hex-3-ulose 6-phosphate|C06019	261.0370187	-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	154.6314412
D-arabino-Hex-3-ulose 6-phosphate|C06019	243.0264187	-1	[M+H-H2O]+	UZYFNQCWJLIAKE-ZMIZWQJLSA-N	C6H13O9P	C([C@H](C(=O)[C@@H]([C@@H](COP(=O)(O)O)O)O)O)O	Hexose phosphates	151.3207862
D-arabino-Hex-3-ulose 6-phosphate|C06019	283.0190187	-1	[M+Na]+	UZYFNQCWJLIAKE-ZMIZWQJLSA-N	C6H13O9P	C([C@H](C(=O)[C@@H]([C@@H](COP(=O)(O)O)O)O)O)O	Hexose phosphates	158.5831445
D-arabino-Hex-3-ulose 6-phosphate|C06019	278.0636187	-1	[M+NH4]+	UZYFNQCWJLIAKE-ZMIZWQJLSA-N	C6H13O9P	C([C@H](C(=O)[C@@H]([C@@H](COP(=O)(O)O)O)O)O)O	Hexose phosphates	157.7009089
UDP-3-O-(3-hydroxytetradecanoyl)-D-glucosamine|C06022	792.2715855	-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	261.8079105
UDP-3-O-(3-hydroxytetradecanoyl)-D-glucosamine|C06022	774.2609855	-1	[M+H-H2O]+	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	261.7822243
UDP-3-O-(3-hydroxytetradecanoyl)-D-glucosamine|C06022	814.2535855	-1	[M+Na]+	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	261.7711576
UDP-3-O-(3-hydroxytetradecanoyl)-D-glucosamine|C06022	809.2981855	-1	[M+NH4]+	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	261.7859439
L-erythro-3-Methylmalyl-CoA|C06027	898.149118	-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	260.7917182
L-erythro-3-Methylmalyl-CoA|C06027	880.138518	-1	[M+H-H2O]+	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	261.3653494
L-erythro-3-Methylmalyl-CoA|C06027	920.131118	-1	[M+Na]+	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	260.0312634
L-erythro-3-Methylmalyl-CoA|C06027	915.175718	-1	[M+NH4]+	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	260.2084343
2-Methylfumaryl-CoA|C06028	880.1385533	-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	259.6234768
2-Methylfumaryl-CoA|C06028	862.1279533	-1	[M+H-H2O]+	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	260.1113857
2-Methylfumaryl-CoA|C06028	902.1205533	-1	[M+Na]+	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	258.9659785
2-Methylfumaryl-CoA|C06028	897.1651533	-1	[M+NH4]+	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	259.1201019
L-threo-3-Methylmalate|C06029	149.0444734	-1	[M+H]+	NPYQJIHHTGFBLN-HRFVKAFMSA-N	C5H8O5	C[C@@H]([C@@H](C(=O)O)O)C(=O)O	Hydroxy fatty acids	134.4974812
L-threo-3-Methylmalate|C06029	131.0338734	-1	[M+H-H2O]+	NPYQJIHHTGFBLN-HRFVKAFMSA-N	C5H8O5	C[C@@H]([C@@H](C(=O)O)O)C(=O)O	Hydroxy fatty acids	130.499079
L-threo-3-Methylmalate|C06029	171.0264734	-1	[M+Na]+	NPYQJIHHTGFBLN-HRFVKAFMSA-N	C5H8O5	C[C@@H]([C@@H](C(=O)O)O)C(=O)O	Hydroxy fatty acids	139.2948272
L-threo-3-Methylmalate|C06029	166.0710734	-1	[M+NH4]+	NPYQJIHHTGFBLN-HRFVKAFMSA-N	C5H8O5	C[C@@H]([C@@H](C(=O)O)O)C(=O)O	Hydroxy fatty acids	138.2213812
Methyloxaloacetate|C06030	147.0288233	-1	[M+H]+	CXJNNMFPXAHDPF-REOHCLBHSA-N	C5H6O5	C[C@@H](C(=O)C(=O)O)C(=O)O	Short-chain keto acids and derivatives	132.9455921
Methyloxaloacetate|C06030	129.0182233	-1	[M+H-H2O]+	CXJNNMFPXAHDPF-REOHCLBHSA-N	C5H6O5	C[C@@H](C(=O)C(=O)O)C(=O)O	Short-chain keto acids and derivatives	128.9064883
Methyloxaloacetate|C06030	169.0108233	-1	[M+Na]+	CXJNNMFPXAHDPF-REOHCLBHSA-N	C5H6O5	C[C@@H](C(=O)C(=O)O)C(=O)O	Short-chain keto acids and derivatives	137.7929032
Methyloxaloacetate|C06030	164.0554233	-1	[M+NH4]+	CXJNNMFPXAHDPF-REOHCLBHSA-N	C5H6O5	C[C@@H](C(=O)C(=O)O)C(=O)O	Short-chain keto acids and derivatives	136.7081669
Parapyruvate|C06033	177.039388	-1	[M+H]+	YRWAMSXHYBBHFL-UHFFFAOYSA-N	C6H8O6	CC(CC(=O)C(=O)O)(C(=O)O)O	Gamma-keto acids and derivatives	138.1381132
Parapyruvate|C06033	159.028788	-1	[M+H-H2O]+	YRWAMSXHYBBHFL-UHFFFAOYSA-N	C6H8O6	CC(CC(=O)C(=O)O)(C(=O)O)O	Gamma-keto acids and derivatives	134.2894449
Parapyruvate|C06033	199.021388	-1	[M+Na]+	YRWAMSXHYBBHFL-UHFFFAOYSA-N	C6H8O6	CC(CC(=O)C(=O)O)(C(=O)O)O	Gamma-keto acids and derivatives	142.7508851
Parapyruvate|C06033	194.065988	-1	[M+NH4]+	YRWAMSXHYBBHFL-UHFFFAOYSA-N	C6H8O6	CC(CC(=O)C(=O)O)(C(=O)O)O	Gamma-keto acids and derivatives	141.7192175
4-Hydroxy-4-methylglutamate|C06034	178.0710225	-1	[M+H]+	ONTAOGAXMOTXQW-DZSWIPIPSA-N	C6H11NO5	C[C@](C[C@@H](C(=O)O)N)(C(=O)O)O	L-alpha-amino acids	139.766006
4-Hydroxy-4-methylglutamate|C06034	160.0604225	-1	[M+H-H2O]+	ONTAOGAXMOTXQW-DZSWIPIPSA-N	C6H11NO5	C[C@](C[C@@H](C(=O)O)N)(C(=O)O)O	L-alpha-amino acids	135.967054
4-Hydroxy-4-methylglutamate|C06034	200.0530225	-1	[M+Na]+	ONTAOGAXMOTXQW-DZSWIPIPSA-N	C6H11NO5	C[C@](C[C@@H](C(=O)O)N)(C(=O)O)O	L-alpha-amino acids	144.3179025
4-Hydroxy-4-methylglutamate|C06034	195.0976225	-1	[M+NH4]+	ONTAOGAXMOTXQW-DZSWIPIPSA-N	C6H11NO5	C[C@](C[C@@H](C(=O)O)N)(C(=O)O)O	L-alpha-amino acids	143.2999758
4-Methylene-2-oxoglutarate|C06035	159.0288233	-1	[M+H]+	OARCEFMISOKEKI-UHFFFAOYSA-N	C6H6O5	C=C(CC(=O)C(=O)O)C(=O)O	Gamma-keto acids and derivatives	135.2201491
4-Methylene-2-oxoglutarate|C06035	141.0182233	-1	[M+H-H2O]+	OARCEFMISOKEKI-UHFFFAOYSA-N	C6H6O5	C=C(CC(=O)C(=O)O)C(=O)O	Gamma-keto acids and derivatives	131.2224207
4-Methylene-2-oxoglutarate|C06035	181.0108233	-1	[M+Na]+	OARCEFMISOKEKI-UHFFFAOYSA-N	C6H6O5	C=C(CC(=O)C(=O)O)C(=O)O	Gamma-keto acids and derivatives	140.0160235
4-Methylene-2-oxoglutarate|C06035	176.0554233	-1	[M+NH4]+	OARCEFMISOKEKI-UHFFFAOYSA-N	C6H6O5	C=C(CC(=O)C(=O)O)C(=O)O	Gamma-keto acids and derivatives	138.9429707
4-Hydroxyphenylethanol|C06044	139.0753796	-1	[M+H]+	YCCILVSKPBXVIP-UHFFFAOYSA-N	C8H10O2	C1=CC(=CC=C1CCO)O	Tyrosols	129.6077593
4-Hydroxyphenylethanol|C06044	121.0647796	-1	[M+H-H2O]+	YCCILVSKPBXVIP-UHFFFAOYSA-N	C8H10O2	C1=CC(=CC=C1CCO)O	Tyrosols	124.9790232
4-Hydroxyphenylethanol|C06044	161.0573796	-1	[M+Na]+	YCCILVSKPBXVIP-UHFFFAOYSA-N	C8H10O2	C1=CC(=CC=C1CCO)O	Tyrosols	135.1726697
4-Hydroxyphenylethanol|C06044	156.1019796	-1	[M+NH4]+	YCCILVSKPBXVIP-UHFFFAOYSA-N	C8H10O2	C1=CC(=CC=C1CCO)O	Tyrosols	133.9263737
Salidroside|C06046	301.1282031	-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	171.5963032
Salidroside|C06046	283.1176031	-1	[M+H-H2O]+	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	168.3117219
Salidroside|C06046	323.1102031	-1	[M+Na]+	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	175.5118494
Salidroside|C06046	318.1548031	-1	[M+NH4]+	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	174.6381766
Stizolobate|C06047	228.0502871	-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	148.6308011
Stizolobate|C06047	210.0396871	-1	[M+H-H2O]+	KQZBVNZAEQASKU-YFKPBYRVSA-N	C9H9NO6	C1=C(C=C(OC1=O)C(=O)O)C[C@@H](C(=O)O)N	Alpha amino acids	144.7608205
Stizolobate|C06047	250.0322871	-1	[M+Na]+	KQZBVNZAEQASKU-YFKPBYRVSA-N	C9H9NO6	C1=C(C=C(OC1=O)C(=O)O)C[C@@H](C(=O)O)N	Alpha amino acids	153.2643296
Stizolobate|C06047	245.0768871	-1	[M+NH4]+	KQZBVNZAEQASKU-YFKPBYRVSA-N	C9H9NO6	C1=C(C=C(OC1=O)C(=O)O)C[C@@H](C(=O)O)N	Alpha amino acids	152.2284835
Stizolobinate|C06048	228.0502871	-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	148.887931
Stizolobinate|C06048	210.0396871	-1	[M+H-H2O]+	GHFJNBYZGVNAOV-YFKPBYRVSA-N	C9H9NO6	C1=C(C(=O)OC(=C1)C(=O)O)C[C@@H](C(=O)O)N	Alpha amino acids	144.9880235
Stizolobinate|C06048	250.0322871	-1	[M+Na]+	GHFJNBYZGVNAOV-YFKPBYRVSA-N	C9H9NO6	C1=C(C(=O)OC(=C1)C(=O)O)C[C@@H](C(=O)O)N	Alpha amino acids	153.5579939
Stizolobinate|C06048	245.0768871	-1	[M+NH4]+	GHFJNBYZGVNAOV-YFKPBYRVSA-N	C9H9NO6	C1=C(C(=O)OC(=C1)C(=O)O)C[C@@H](C(=O)O)N	Alpha amino acids	152.5139116
2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate|C06050	182.0448078	-1	[M+H]+	JTWNWNJMNSJYDL-UHFFFAOYSA-N	C8H7NO4	CC1=NC=C(C(=C1O)C(=O)O)C=O	Pyridinecarboxylic acids	138.3989312
2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate|C06050	164.0342078	-1	[M+H-H2O]+	JTWNWNJMNSJYDL-UHFFFAOYSA-N	C8H7NO4	CC1=NC=C(C(=C1O)C(=O)O)C=O	Pyridinecarboxylic acids	134.107266
2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate|C06050	204.0268078	-1	[M+Na]+	JTWNWNJMNSJYDL-UHFFFAOYSA-N	C8H7NO4	CC1=NC=C(C(=C1O)C(=O)O)C=O	Pyridinecarboxylic acids	143.5495052
2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate|C06050	199.0714078	-1	[M+NH4]+	JTWNWNJMNSJYDL-UHFFFAOYSA-N	C8H7NO4	CC1=NC=C(C(=C1O)C(=O)O)C=O	Pyridinecarboxylic acids	142.3968853
Isopyridoxal|C06051	168.0655432	-1	[M+H]+	GNKXHPULSPWUAK-UHFFFAOYSA-N	C8H9NO3	CC1=NC=C(C(=C1O)CO)C=O	Pyridine carboxaldehydes	135.6021593
Isopyridoxal|C06051	150.0549432	-1	[M+H-H2O]+	GNKXHPULSPWUAK-UHFFFAOYSA-N	C8H9NO3	CC1=NC=C(C(=C1O)CO)C=O	Pyridine carboxaldehydes	131.1926633
Isopyridoxal|C06051	190.0475432	-1	[M+Na]+	GNKXHPULSPWUAK-UHFFFAOYSA-N	C8H9NO3	CC1=NC=C(C(=C1O)CO)C=O	Pyridine carboxaldehydes	140.8974481
Isopyridoxal|C06051	185.0921432	-1	[M+NH4]+	GNKXHPULSPWUAK-UHFFFAOYSA-N	C8H9NO3	CC1=NC=C(C(=C1O)CO)C=O	Pyridine carboxaldehydes	139.7121219
5-Pyridoxolactone|C06052	166.0498931	-1	[M+H]+	PPAXBSPBIWBREI-UHFFFAOYSA-N	C8H7NO3	CC1=NC=C2C(=C1O)COC2=O	Pyridinecarboxylic acids	133.600658
5-Pyridoxolactone|C06052	148.0392931	-1	[M+H-H2O]+	PPAXBSPBIWBREI-UHFFFAOYSA-N	C8H7NO3	CC1=NC=C2C(=C1O)COC2=O	Pyridinecarboxylic acids	129.006658
5-Pyridoxolactone|C06052	188.0318931	-1	[M+Na]+	PPAXBSPBIWBREI-UHFFFAOYSA-N	C8H7NO3	CC1=NC=C2C(=C1O)COC2=O	Pyridinecarboxylic acids	139.121312
5-Pyridoxolactone|C06052	183.0764931	-1	[M+NH4]+	PPAXBSPBIWBREI-UHFFFAOYSA-N	C8H7NO3	CC1=NC=C2C(=C1O)COC2=O	Pyridinecarboxylic acids	137.8851685
2-Oxo-3-hydroxy-4-phosphobutanoate|C06054	214.9951539	-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	144.9247149
2-Oxo-3-hydroxy-4-phosphobutanoate|C06054	196.9845539	-1	[M+H-H2O]+	MZJFVXDTNBHTKZ-UWTATZPHSA-N	C4H7O8P	C([C@H](C(=O)C(=O)O)O)OP(=O)(O)O	Short-chain keto acids and derivatives	141.2959952
2-Oxo-3-hydroxy-4-phosphobutanoate|C06054	236.9771539	-1	[M+Na]+	MZJFVXDTNBHTKZ-UWTATZPHSA-N	C4H7O8P	C([C@H](C(=O)C(=O)O)O)OP(=O)(O)O	Short-chain keto acids and derivatives	149.2668057
2-Oxo-3-hydroxy-4-phosphobutanoate|C06054	232.0217539	-1	[M+NH4]+	MZJFVXDTNBHTKZ-UWTATZPHSA-N	C4H7O8P	C([C@H](C(=O)C(=O)O)O)OP(=O)(O)O	Short-chain keto acids and derivatives	148.296365
O-Phospho-4-hydroxy-L-threonine|C06055	216.0267884	-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	146.2512567
O-Phospho-4-hydroxy-L-threonine|C06055	198.0161884	-1	[M+H-H2O]+	FKHAKIJOKDGEII-GBXIJSLDSA-N	C4H10NO7P	C([C@H]([C@@H](C(=O)O)N)O)OP(=O)(O)O	L-alpha-amino acids	142.6701689
O-Phospho-4-hydroxy-L-threonine|C06055	238.0087884	-1	[M+Na]+	FKHAKIJOKDGEII-GBXIJSLDSA-N	C4H10NO7P	C([C@H]([C@@H](C(=O)O)N)O)OP(=O)(O)O	L-alpha-amino acids	150.5350643
O-Phospho-4-hydroxy-L-threonine|C06055	233.0533884	-1	[M+NH4]+	FKHAKIJOKDGEII-GBXIJSLDSA-N	C4H10NO7P	C([C@H]([C@@H](C(=O)O)N)O)OP(=O)(O)O	L-alpha-amino acids	149.5777755
4-Hydroxy-L-threonine|C06056	136.0604578	-1	[M+H]+	JBNUARFQOCGDRK-GBXIJSLDSA-N	C4H9NO4	C([C@H]([C@@H](C(=O)O)N)O)O	L-alpha-amino acids	132.3985229
4-Hydroxy-L-threonine|C06056	118.0498578	-1	[M+H-H2O]+	JBNUARFQOCGDRK-GBXIJSLDSA-N	C4H9NO4	C([C@H]([C@@H](C(=O)O)N)O)O	L-alpha-amino acids	128.3088324
4-Hydroxy-L-threonine|C06056	158.0424578	-1	[M+Na]+	JBNUARFQOCGDRK-GBXIJSLDSA-N	C4H9NO4	C([C@H]([C@@H](C(=O)O)N)O)O	L-alpha-amino acids	137.3082382
4-Hydroxy-L-threonine|C06056	153.0870578	-1	[M+NH4]+	JBNUARFQOCGDRK-GBXIJSLDSA-N	C4H9NO4	C([C@H]([C@@H](C(=O)O)N)O)O	L-alpha-amino acids	136.2093723
3-Aminopropane-1,2-diol|C06057	92.0706286	-1	[M+H]+	KQIGMPWTAHJUMN-VKHMYHEASA-N	C3H9NO2	C([C@@H](CO)O)N	1,3-aminoalcohols	125.3725695
3-Aminopropane-1,2-diol|C06057	74.0600286	-1	[M+H-H2O]+	KQIGMPWTAHJUMN-VKHMYHEASA-N	C3H9NO2	C([C@@H](CO)O)N	1,3-aminoalcohols	121.021987
3-Aminopropane-1,2-diol|C06057	114.0526286	-1	[M+Na]+	KQIGMPWTAHJUMN-VKHMYHEASA-N	C3H9NO2	C([C@@H](CO)O)N	1,3-aminoalcohols	130.6050974
3-Aminopropane-1,2-diol|C06057	109.0972286	-1	[M+NH4]+	KQIGMPWTAHJUMN-VKHMYHEASA-N	C3H9NO2	C([C@@H](CO)O)N	1,3-aminoalcohols	129.4330465
4,5-Dihydro-5,5-dimethyl-4-(3-oxobutyl)furan-2(3H)-one|C06066	185.1172445	-1	[M+H]+	AWQSAIIDOMEEOD-UHFFFAOYSA-N	C10H16O3	CC(=O)CCC1CC(=O)OC1(C)C	Gamma butyrolactones	140.8203474
4,5-Dihydro-5,5-dimethyl-4-(3-oxobutyl)furan-2(3H)-one|C06066	167.1066445	-1	[M+H-H2O]+	AWQSAIIDOMEEOD-UHFFFAOYSA-N	C10H16O3	CC(=O)CCC1CC(=O)OC1(C)C	Gamma butyrolactones	136.7529338
4,5-Dihydro-5,5-dimethyl-4-(3-oxobutyl)furan-2(3H)-one|C06066	207.0992445	-1	[M+Na]+	AWQSAIIDOMEEOD-UHFFFAOYSA-N	C10H16O3	CC(=O)CCC1CC(=O)OC1(C)C	Gamma butyrolactones	145.697838
4,5-Dihydro-5,5-dimethyl-4-(3-oxobutyl)furan-2(3H)-one|C06066	202.1438445	-1	[M+NH4]+	AWQSAIIDOMEEOD-UHFFFAOYSA-N	C10H16O3	CC(=O)CCC1CC(=O)OC1(C)C	Gamma butyrolactones	144.606715
Elymoclavine|C06068	255.1492133	-1	[M+H]+	DAVNRFCJMIONPO-UKRRQHHQSA-N	C16H18N2O	CN1CC(=C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CO	Clavines and derivatives	160.2464832
Elymoclavine|C06068	237.1386133	-1	[M+H-H2O]+	DAVNRFCJMIONPO-UKRRQHHQSA-N	C16H18N2O	CN1CC(=C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CO	Clavines and derivatives	156.4808603
Elymoclavine|C06068	277.1312133	-1	[M+Na]+	DAVNRFCJMIONPO-UKRRQHHQSA-N	C16H18N2O	CN1CC(=C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CO	Clavines and derivatives	164.7518246
Elymoclavine|C06068	272.1758133	-1	[M+NH4]+	DAVNRFCJMIONPO-UKRRQHHQSA-N	C16H18N2O	CN1CC(=C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CO	Clavines and derivatives	163.7449496
Iridodial|C06069	169.1223299	-1	[M+H]+	HMCYXRFNNOPPPR-SGIHWFKDSA-N	C10H16O2	C[C@H]1CC[C@@H]([C@@H]1C=O)[C@H](C)C=O	Monocyclic monoterpenoids	137.4404122
Iridodial|C06069	151.1117299	-1	[M+H-H2O]+	HMCYXRFNNOPPPR-SGIHWFKDSA-N	C10H16O2	C[C@H]1CC[C@@H]([C@@H]1C=O)[C@H](C)C=O	Monocyclic monoterpenoids	133.2453737
Iridodial|C06069	191.1043299	-1	[M+Na]+	HMCYXRFNNOPPPR-SGIHWFKDSA-N	C10H16O2	C[C@H]1CC[C@@H]([C@@H]1C=O)[C@H](C)C=O	Monocyclic monoterpenoids	142.4744437
Iridodial|C06069	186.1489299	-1	[M+NH4]+	HMCYXRFNNOPPPR-SGIHWFKDSA-N	C10H16O2	C[C@H]1CC[C@@H]([C@@H]1C=O)[C@H](C)C=O	Monocyclic monoterpenoids	141.3479612
Iridotrial|C06070	183.1015944	-1	[M+H]+	PFGBAVLSGZLAAY-JYPFKNLRSA-N	C10H14O3	C[C@H]1CC[C@@H]([C@@H]1C=O)/C(=C/O)/C=O	Monocyclic monoterpenoids	140.6406817
Iridotrial|C06070	165.0909944	-1	[M+H-H2O]+	PFGBAVLSGZLAAY-JYPFKNLRSA-N	C10H14O3	C[C@H]1CC[C@@H]([C@@H]1C=O)/C(=C/O)/C=O	Monocyclic monoterpenoids	136.5611205
Iridotrial|C06070	205.0835944	-1	[M+Na]+	PFGBAVLSGZLAAY-JYPFKNLRSA-N	C10H14O3	C[C@H]1CC[C@@H]([C@@H]1C=O)/C(=C/O)/C=O	Monocyclic monoterpenoids	145.5326499
Iridotrial|C06070	200.1281944	-1	[M+NH4]+	PFGBAVLSGZLAAY-JYPFKNLRSA-N	C10H14O3	C[C@H]1CC[C@@H]([C@@H]1C=O)/C(=C/O)/C=O	Monocyclic monoterpenoids	144.4382973
Deoxyloganin|C06071	375.1649826	-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	187.8231558
Deoxyloganin|C06071	357.1543826	-1	[M+H-H2O]+	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	185.2057206
Deoxyloganin|C06071	397.1469826	-1	[M+Na]+	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	190.9244635
Deoxyloganin|C06071	392.1915826	-1	[M+NH4]+	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	190.234324
Myrcene|C06074	137.1325006	-1	[M+H]+	UAHWPYUMFXYFJY-UHFFFAOYSA-N	C10H16	CC(=CCCC(=C)C=C)C	Acyclic monoterpenoids	131.3660594
Myrcene|C06074	119.1219006	-1	[M+H-H2O]+	UAHWPYUMFXYFJY-UHFFFAOYSA-N	C10H16	CC(=CCCC(=C)C=C)C	Acyclic monoterpenoids	127.132146
Myrcene|C06074	159.1145006	-1	[M+Na]+	UAHWPYUMFXYFJY-UHFFFAOYSA-N	C10H16	CC(=CCCC(=C)C=C)C	Acyclic monoterpenoids	136.4533169
Myrcene|C06074	154.1591006	-1	[M+NH4]+	UAHWPYUMFXYFJY-UHFFFAOYSA-N	C10H16	CC(=CCCC(=C)C=C)C	Acyclic monoterpenoids	135.3142838
Terpinolene|C06075	137.1325006	-1	[M+H]+	MOYAFQVGZZPNRA-UHFFFAOYSA-N	C10H16	CC1=CCC(=C(C)C)CC1	Menthane monoterpenoids	126.7749816
Terpinolene|C06075	119.1219006	-1	[M+H-H2O]+	MOYAFQVGZZPNRA-UHFFFAOYSA-N	C10H16	CC1=CCC(=C(C)C)CC1	Menthane monoterpenoids	122.1235123
Terpinolene|C06075	159.1145006	-1	[M+Na]+	MOYAFQVGZZPNRA-UHFFFAOYSA-N	C10H16	CC1=CCC(=C(C)C)CC1	Menthane monoterpenoids	132.3688586
Terpinolene|C06075	154.1591006	-1	[M+NH4]+	MOYAFQVGZZPNRA-UHFFFAOYSA-N	C10H16	CC1=CCC(=C(C)C)CC1	Menthane monoterpenoids	131.1159156
Camphene|C06076	137.1325006	-1	[M+H]+	CRPUJAZIXJMDBK-UHFFFAOYSA-N	C10H16	CC1(C2CCC(C2)C1=C)C	Bicyclic monoterpenoids	127.9691919
Camphene|C06076	119.1219006	-1	[M+H-H2O]+	CRPUJAZIXJMDBK-UHFFFAOYSA-N	C10H16	CC1(C2CCC(C2)C1=C)C	Bicyclic monoterpenoids	123.4367169
Camphene|C06076	159.1145006	-1	[M+Na]+	CRPUJAZIXJMDBK-UHFFFAOYSA-N	C10H16	CC1(C2CCC(C2)C1=C)C	Bicyclic monoterpenoids	133.4173818
Camphene|C06076	154.1591006	-1	[M+NH4]+	CRPUJAZIXJMDBK-UHFFFAOYSA-N	C10H16	CC1(C2CCC(C2)C1=C)C	Bicyclic monoterpenoids	132.1973224
PR-toxin|C06079	321.1332885	-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	173.8642353
PR-toxin|C06079	303.1226885	-1	[M+H-H2O]+	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	170.8480838
PR-toxin|C06079	343.1152885	-1	[M+Na]+	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	177.453932
PR-toxin|C06079	338.1598885	-1	[M+NH4]+	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	176.6535384
Nivalenol|C06080	313.1282031	-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	171.2061397
Nivalenol|C06080	295.1176031	-1	[M+H-H2O]+	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	168.0114829
Nivalenol|C06080	335.1102031	-1	[M+Na]+	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	175.0128216
Nivalenol|C06080	330.1548031	-1	[M+NH4]+	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	174.1636019
Abscisate|C06082	265.1434593	-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	162.0488738
Abscisate|C06082	247.1328593	-1	[M+H-H2O]+	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	158.5515425
Abscisate|C06082	287.1254593	-1	[M+Na]+	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	166.2286637
Abscisate|C06082	282.1700593	-1	[M+NH4]+	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	165.2949891
Tetrahymanol|C06083	429.4091167	-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	218.117488
Tetrahymanol|C06083	411.3985167	-1	[M+H-H2O]+	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	216.3869389
Tetrahymanol|C06083	451.3911167	-1	[M+Na]+	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	220.1637265
Tetrahymanol|C06083	446.4357167	-1	[M+NH4]+	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	219.7087844
Pimaradiene|C06086	273.2577013	-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	170.7232175
Pimaradiene|C06086	255.2471013	-1	[M+H-H2O]+	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	167.4644629
Pimaradiene|C06086	295.2397013	-1	[M+Na]+	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	174.6179549
Pimaradiene|C06086	290.2843013	-1	[M+NH4]+	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	173.7479455
Abietate|C06087	303.2318804	-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	175.9633574
Abietate|C06087	285.2212804	-1	[M+H-H2O]+	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	172.8622796
Abietate|C06087	325.2138804	-1	[M+Na]+	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	179.6607404
Abietate|C06087	320.2584804	-1	[M+NH4]+	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	178.8356866
Aphidicolin|C06088	339.2530098	-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	184.1628853
Aphidicolin|C06088	321.2424098	-1	[M+H-H2O]+	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	181.5062264
Aphidicolin|C06088	361.2350098	-1	[M+Na]+	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	187.3167912
Aphidicolin|C06088	356.2796098	-1	[M+NH4]+	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	186.6143441
ent-Copalyl diphosphate|C06089	451.200927	-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	207.3342723
ent-Copalyl diphosphate|C06089	433.190327	-1	[M+H-H2O]+	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	205.3616388
ent-Copalyl diphosphate|C06089	473.182927	-1	[M+Na]+	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	209.65853
ent-Copalyl diphosphate|C06089	468.227527	-1	[M+NH4]+	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	209.1425899
ent-Kaurene|C06090	273.2577013	-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	171.6383026
ent-Kaurene|C06090	255.2471013	-1	[M+H-H2O]+	ONVABDHFQKWOSV-ZJXASSBSSA-N	C20H32	C[C@@]12CCCC([C@H]1CCC34[C@H]2CC[C@H](C3)C(=C)C4)(C)C	Kaurane diterpenoids	168.4503178
ent-Kaurene|C06090	295.2397013	-1	[M+Na]+	ONVABDHFQKWOSV-ZJXASSBSSA-N	C20H32	C[C@@]12CCCC([C@H]1CCC34[C@H]2CC[C@H](C3)C(=C)C4)(C)C	Kaurane diterpenoids	175.444808
ent-Kaurene|C06090	290.2843013	-1	[M+NH4]+	ONVABDHFQKWOSV-ZJXASSBSSA-N	C20H32	C[C@@]12CCCC([C@H]1CCC34[C@H]2CC[C@H](C3)C(=C)C4)(C)C	Kaurane diterpenoids	174.5948657
Aconitine|C06091	646.3222117	-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	241.5351552
Aconitine|C06091	628.3116117	-1	[M+H-H2O]+	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	240.8083367
Aconitine|C06091	668.3042117	-1	[M+Na]+	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	242.3473478
Aconitine|C06091	663.3488117	-1	[M+NH4]+	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	242.1714268
Veatchine|C06092	344.2584296	-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	185.2884418
Veatchine|C06092	326.2478296	-1	[M+H-H2O]+	MGAZMNWJFPAAIU-FEDPRYSUSA-N	C22H33NO2	C[C@@]12CCC[C@@]3(C1CCC45C3CCC(C4)C(=C)[C@@H]5O)C6N(C2)CCO6	Veatchine-type diterpenoid alkaloids	182.6089007
Veatchine|C06092	366.2404296	-1	[M+Na]+	MGAZMNWJFPAAIU-FEDPRYSUSA-N	C22H33NO2	C[C@@]12CCC[C@@]3(C1CCC45C3CCC(C4)C(=C)[C@@H]5O)C6N(C2)CCO6	Veatchine-type diterpenoid alkaloids	188.471079
Veatchine|C06092	361.2850296	-1	[M+NH4]+	MGAZMNWJFPAAIU-FEDPRYSUSA-N	C22H33NO2	C[C@@]12CCC[C@@]3(C1CCC45C3CCC(C4)C(=C)[C@@H]5O)C6N(C2)CCO6	Veatchine-type diterpenoid alkaloids	187.7620781
Gibberellin A12 aldehyde|C06093	317.211145	-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	176.898626
Gibberellin A12 aldehyde|C06093	299.200545	-1	[M+H-H2O]+	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	173.9985882
Gibberellin A12 aldehyde|C06093	339.193145	-1	[M+Na]+	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	180.3497423
Gibberellin A12 aldehyde|C06093	334.237745	-1	[M+NH4]+	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	179.5802856
Gibberellin A53|C06094	349.2009742	-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	181.8921975
Gibberellin A53|C06094	331.1903742	-1	[M+H-H2O]+	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	179.2299334
Gibberellin A53|C06094	371.1829742	-1	[M+Na]+	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	185.0524579
Gibberellin A53|C06094	366.2275742	-1	[M+NH4]+	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	184.3486245
Gibberellin A44 diacid|C06095	365.1958888	-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	183.8443058
Gibberellin A44 diacid|C06095	347.1852888	-1	[M+H-H2O]+	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	181.3039352
Gibberellin A44 diacid|C06095	387.1778888	-1	[M+Na]+	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	186.8548736
Gibberellin A44 diacid|C06095	382.2224888	-1	[M+NH4]+	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	186.1848703
Gibberellin A29|C06096	349.1645887	-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	180.3980098
Gibberellin A29|C06096	331.1539887	-1	[M+H-H2O]+	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	177.6821327
Gibberellin A29|C06096	371.1465887	-1	[M+Na]+	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	183.6220062
Gibberellin A29|C06096	366.1911887	-1	[M+NH4]+	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	182.903969
Zeaxanthin|C06098	569.4353315	-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	259.3373338
Zeaxanthin|C06098	551.4247315	-1	[M+H-H2O]+	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	257.6518288
Zeaxanthin|C06098	591.4173315	-1	[M+Na]+	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	261.3402815
Zeaxanthin|C06098	586.4619315	-1	[M+NH4]+	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	260.8939726
Adipate semialdehyde|C06102	131.0702943	-1	[M+H]+	PNPPVRALIYXJBW-UHFFFAOYSA-N	C6H10O3	C(CCC(=O)O)CC=O	Medium-chain fatty acids	130.0721633
Adipate semialdehyde|C06102	113.0596943	-1	[M+H-H2O]+	PNPPVRALIYXJBW-UHFFFAOYSA-N	C6H10O3	C(CCC(=O)O)CC=O	Medium-chain fatty acids	125.9574925
Adipate semialdehyde|C06102	153.0522943	-1	[M+Na]+	PNPPVRALIYXJBW-UHFFFAOYSA-N	C6H10O3	C(CCC(=O)O)CC=O	Medium-chain fatty acids	135.01312
Adipate semialdehyde|C06102	148.0968943	-1	[M+NH4]+	PNPPVRALIYXJBW-UHFFFAOYSA-N	C6H10O3	C(CCC(=O)O)CC=O	Medium-chain fatty acids	133.9071397
6-Hydroxyhexanoic acid|C06103	133.0859443	-1	[M+H]+	IWHLYPDWHHPVAA-UHFFFAOYSA-N	C6H12O3	C(CCC(=O)O)CCO	Medium-chain hydroxy acids and derivatives	130.3117925
6-Hydroxyhexanoic acid|C06103	115.0753443	-1	[M+H-H2O]+	IWHLYPDWHHPVAA-UHFFFAOYSA-N	C6H12O3	C(CCC(=O)O)CCO	Medium-chain hydroxy acids and derivatives	126.2149877
6-Hydroxyhexanoic acid|C06103	155.0679443	-1	[M+Na]+	IWHLYPDWHHPVAA-UHFFFAOYSA-N	C6H12O3	C(CCC(=O)O)CCO	Medium-chain hydroxy acids and derivatives	135.2308569
6-Hydroxyhexanoic acid|C06103	150.1125443	-1	[M+NH4]+	IWHLYPDWHHPVAA-UHFFFAOYSA-N	C6H12O3	C(CCC(=O)O)CCO	Medium-chain hydroxy acids and derivatives	134.1298196
Adipate|C06104	147.0652089	-1	[M+H]+	WNLRTRBMVRJNCN-UHFFFAOYSA-N	C6H10O4	C(CCC(=O)O)CC(=O)O	Medium-chain fatty acids	132.8886823
Adipate|C06104	129.0546089	-1	[M+H-H2O]+	WNLRTRBMVRJNCN-UHFFFAOYSA-N	C6H10O4	C(CCC(=O)O)CC(=O)O	Medium-chain fatty acids	128.8645024
Adipate|C06104	169.0472089	-1	[M+Na]+	WNLRTRBMVRJNCN-UHFFFAOYSA-N	C6H10O4	C(CCC(=O)O)CC(=O)O	Medium-chain fatty acids	137.7180375
Adipate|C06104	164.0918089	-1	[M+NH4]+	WNLRTRBMVRJNCN-UHFFFAOYSA-N	C6H10O4	C(CCC(=O)O)CC(=O)O	Medium-chain fatty acids	136.6373236
Cyclohexane-1,2-dione|C06105	113.0597296	-1	[M+H]+	OILAIQUEIWYQPH-UHFFFAOYSA-N	C6H8O2	C1CCC(=O)C(=O)C1	Cyclic ketones	124.2490401
Cyclohexane-1,2-dione|C06105	95.0491296	-1	[M+H-H2O]+	OILAIQUEIWYQPH-UHFFFAOYSA-N	C6H8O2	C1CCC(=O)C(=O)C1	Cyclic ketones	119.4125625
Cyclohexane-1,2-dione|C06105	135.0417296	-1	[M+Na]+	OILAIQUEIWYQPH-UHFFFAOYSA-N	C6H8O2	C1CCC(=O)C(=O)C1	Cyclic ketones	130.0701411
Cyclohexane-1,2-dione|C06105	130.0863296	-1	[M+NH4]+	OILAIQUEIWYQPH-UHFFFAOYSA-N	C6H8O2	C1CCC(=O)C(=O)C1	Cyclic ketones	128.7658447
Fluoroacetate|C06108	79.01900758	-1	[M+H]+	QEWYKACRFQMRMB-UHFFFAOYSA-N	C2H3FO2	C(C(=O)O)F	Alpha-halocarboxylic acids	123.7530921
Fluoroacetate|C06108	61.00840758	-1	[M+H-H2O]+	QEWYKACRFQMRMB-UHFFFAOYSA-N	C2H3FO2	C(C(=O)O)F	Alpha-halocarboxylic acids	119.2774607
Fluoroacetate|C06108	101.0010076	-1	[M+Na]+	QEWYKACRFQMRMB-UHFFFAOYSA-N	C2H3FO2	C(C(=O)O)F	Alpha-halocarboxylic acids	129.1404201
Fluoroacetate|C06108	96.04560758	-1	[M+NH4]+	QEWYKACRFQMRMB-UHFFFAOYSA-N	C2H3FO2	C(C(=O)O)F	Alpha-halocarboxylic acids	127.933267
Nerolidyl diphosphate|C06111	383.1383267	-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	195.3696246
Nerolidyl diphosphate|C06111	365.1277267	-1	[M+H-H2O]+	SDXCRASCLFBFND-SDNWHVSQSA-N	C15H28O7P2	CC(=CCC/C(=C/CCC(C)(C=C)OP(=O)(O)OP(=O)(O)O)/C)C	Sesquiterpenoids	192.7795875
Nerolidyl diphosphate|C06111	405.1203267	-1	[M+Na]+	SDXCRASCLFBFND-SDNWHVSQSA-N	C15H28O7P2	CC(=CCC/C(=C/CCC(C)(C=C)OP(=O)(O)OP(=O)(O)O)/C)C	Sesquiterpenoids	198.4440423
Nerolidyl diphosphate|C06111	400.1649267	-1	[M+NH4]+	SDXCRASCLFBFND-SDNWHVSQSA-N	C15H28O7P2	CC(=CCC/C(=C/CCC(C)(C=C)OP(=O)(O)OP(=O)(O)O)/C)C	Sesquiterpenoids	197.759335
gamma-Glutamyl-beta-aminopropiononitrile|C06114	200.1029914	-1	[M+H]+	VQPVVWAFTIFKDD-LURJTMIESA-N	C8H13N3O3	C(CNC(=O)CC[C@@H](C(=O)O)N)C#N	Glutamine and derivatives	143.4605433
gamma-Glutamyl-beta-aminopropiononitrile|C06114	182.0923914	-1	[M+H-H2O]+	VQPVVWAFTIFKDD-LURJTMIESA-N	C8H13N3O3	C(CNC(=O)CC[C@@H](C(=O)O)N)C#N	Glutamine and derivatives	139.9443226
gamma-Glutamyl-beta-aminopropiononitrile|C06114	222.0849914	-1	[M+Na]+	VQPVVWAFTIFKDD-LURJTMIESA-N	C8H13N3O3	C(CNC(=O)CC[C@@H](C(=O)O)N)C#N	Glutamine and derivatives	147.6664761
gamma-Glutamyl-beta-aminopropiononitrile|C06114	217.1295914	-1	[M+NH4]+	VQPVVWAFTIFKDD-LURJTMIESA-N	C8H13N3O3	C(CNC(=O)CC[C@@H](C(=O)O)N)C#N	Glutamine and derivatives	146.726618
3-Ketosphingosine|C06121	298.2740796	-1	[M+H]+	VWTPJNGTEYZXFV-ZWKQNVPVSA-N	C18H35NO2	CCCCCCCCCCCCC/C=C/C(=O)[C@H](CO)N	b'-hydroxy-alpha,beta-unsaturated ketones	183.1910103
3-Ketosphingosine|C06121	280.2634796	-1	[M+H-H2O]+	VWTPJNGTEYZXFV-ZWKQNVPVSA-N	C18H35NO2	CCCCCCCCCCCCC/C=C/C(=O)[C@H](CO)N	b'-hydroxy-alpha,beta-unsaturated ketones	180.2723059
3-Ketosphingosine|C06121	320.2560796	-1	[M+Na]+	VWTPJNGTEYZXFV-ZWKQNVPVSA-N	C18H35NO2	CCCCCCCCCCCCC/C=C/C(=O)[C@H](CO)N	b'-hydroxy-alpha,beta-unsaturated ketones	186.6686182
3-Ketosphingosine|C06121	315.3006796	-1	[M+NH4]+	VWTPJNGTEYZXFV-ZWKQNVPVSA-N	C18H35NO2	CCCCCCCCCCCCC/C=C/C(=O)[C@H](CO)N	b'-hydroxy-alpha,beta-unsaturated ketones	185.8928354
Hexadecenal|C06123	239.2369658	-1	[M+H]+	KLJFYXOVGVXZKT-CCEZHUSRSA-N	C16H30O	CCCCCCCCCCCCC/C=C/C=O	Fatty aldehydes	166.4034409
Hexadecenal|C06123	221.2263658	-1	[M+H-H2O]+	KLJFYXOVGVXZKT-CCEZHUSRSA-N	C16H30O	CCCCCCCCCCCCC/C=C/C=O	Fatty aldehydes	163.0818616
Hexadecenal|C06123	261.2189658	-1	[M+Na]+	KLJFYXOVGVXZKT-CCEZHUSRSA-N	C16H30O	CCCCCCCCCCCCC/C=C/C=O	Fatty aldehydes	170.3734921
Hexadecenal|C06123	256.2635658	-1	[M+NH4]+	KLJFYXOVGVXZKT-CCEZHUSRSA-N	C16H30O	CCCCCCCCCCCCC/C=C/C=O	Fatty aldehydes	169.4866397
Sphingosine 1-phosphate|C06124	380.2560603	-1	[M+H]+	DUYSYHSSBDVJSM-KRWOKUGFSA-N	C18H38NO5P	CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)N)O	Phosphosphingolipids	200.7461609
Sphingosine 1-phosphate|C06124	362.2454603	-1	[M+H-H2O]+	DUYSYHSSBDVJSM-KRWOKUGFSA-N	C18H38NO5P	CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)N)O	Phosphosphingolipids	198.3430453
Sphingosine 1-phosphate|C06124	402.2380603	-1	[M+Na]+	DUYSYHSSBDVJSM-KRWOKUGFSA-N	C18H38NO5P	CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)N)O	Phosphosphingolipids	203.5940066
Sphingosine 1-phosphate|C06124	397.2826603	-1	[M+NH4]+	DUYSYHSSBDVJSM-KRWOKUGFSA-N	C18H38NO5P	CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)N)O	Phosphosphingolipids	202.9602217
1-Butanol|C06142	75.08046502	-1	[M+H]+	LRHPLDYGYMQRHN-UHFFFAOYSA-N	C4H10O	CCCCO	Primary alcohols	121.0239049
1-Butanol|C06142	57.06986502	-1	[M+H-H2O]+	LRHPLDYGYMQRHN-UHFFFAOYSA-N	C4H10O	CCCCO	Primary alcohols	116.4940435
1-Butanol|C06142	97.06246502	-1	[M+Na]+	LRHPLDYGYMQRHN-UHFFFAOYSA-N	C4H10O	CCCCO	Primary alcohols	126.4776568
1-Butanol|C06142	92.10706502	-1	[M+NH4]+	LRHPLDYGYMQRHN-UHFFFAOYSA-N	C4H10O	CCCCO	Primary alcohols	125.2555082
3-Butynoate|C06144	85.0284294	-1	[M+H]+	KKAHGSQLSTUDAV-UHFFFAOYSA-N	C4H4O2	C#CCC(=O)O	Straight chain fatty acids	121.7089213
3-Butynoate|C06144	67.0178294	-1	[M+H-H2O]+	KKAHGSQLSTUDAV-UHFFFAOYSA-N	C4H4O2	C#CCC(=O)O	Straight chain fatty acids	117.1747099
3-Butynoate|C06144	107.0104294	-1	[M+Na]+	KKAHGSQLSTUDAV-UHFFFAOYSA-N	C4H4O2	C#CCC(=O)O	Straight chain fatty acids	127.1666453
3-Butynoate|C06144	102.0550294	-1	[M+NH4]+	KKAHGSQLSTUDAV-UHFFFAOYSA-N	C4H4O2	C#CCC(=O)O	Straight chain fatty acids	125.9437291
3-Butyn-1-al|C06145	69.03351478	-1	[M+H]+	OGQNOIVDVXRWRE-UHFFFAOYSA-N	C4H4O	C#CCC=O	Alpha-hydrogen aldehydes	119.2714834
3-Butyn-1-al|C06145	51.02291478	-1	[M+H-H2O]+	OGQNOIVDVXRWRE-UHFFFAOYSA-N	C4H4O	C#CCC=O	Alpha-hydrogen aldehydes	114.644928
3-Butyn-1-al|C06145	91.01551478	-1	[M+Na]+	OGQNOIVDVXRWRE-UHFFFAOYSA-N	C4H4O	C#CCC=O	Alpha-hydrogen aldehydes	124.8439543
3-Butyn-1-al|C06145	86.06011478	-1	[M+NH4]+	OGQNOIVDVXRWRE-UHFFFAOYSA-N	C4H4O	C#CCC=O	Alpha-hydrogen aldehydes	123.5949777
3-Butyn-1-ol|C06146	71.04916486	-1	[M+H]+	OTJZCIYGRUNXTP-UHFFFAOYSA-N	C4H6O	C#CCCO	Acetylides	119.7558504
3-Butyn-1-ol|C06146	53.03856486	-1	[M+H-H2O]+	OTJZCIYGRUNXTP-UHFFFAOYSA-N	C4H6O	C#CCCO	Acetylides	115.1529794
3-Butyn-1-ol|C06146	93.03116486	-1	[M+Na]+	OTJZCIYGRUNXTP-UHFFFAOYSA-N	C4H6O	C#CCCO	Acetylides	125.2992028
3-Butyn-1-ol|C06146	88.07576486	-1	[M+NH4]+	OTJZCIYGRUNXTP-UHFFFAOYSA-N	C4H6O	C#CCCO	Acetylides	124.0568101
2,5-Diamino-6-(5'-triphosphoryl-3',4'-trihydroxy-2'-oxopentyl)-amino-4-oxopyrimidine|C06148	514.0136103	-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	198.5833239
2,5-Diamino-6-(5'-triphosphoryl-3',4'-trihydroxy-2'-oxopentyl)-amino-4-oxopyrimidine|C06148	496.0030103	-1	[M+H-H2O]+	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	196.8692634
2,5-Diamino-6-(5'-triphosphoryl-3',4'-trihydroxy-2'-oxopentyl)-amino-4-oxopyrimidine|C06148	535.9956103	-1	[M+Na]+	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	200.583386
2,5-Diamino-6-(5'-triphosphoryl-3',4'-trihydroxy-2'-oxopentyl)-amino-4-oxopyrimidine|C06148	531.0402103	-1	[M+NH4]+	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	200.1413459
6-(3'-Triphosphoryl-1'-methylglyceryl)-7-methyl-7,8-dihydrobiopterin|C06149	524.0343458	-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	202.8365862
6-(3'-Triphosphoryl-1'-methylglyceryl)-7-methyl-7,8-dihydrobiopterin|C06149	506.0237458	-1	[M+H-H2O]+	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	201.1639837
6-(3'-Triphosphoryl-1'-methylglyceryl)-7-methyl-7,8-dihydrobiopterin|C06149	546.0163458	-1	[M+Na]+	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	204.7859801
6-(3'-Triphosphoryl-1'-methylglyceryl)-7-methyl-7,8-dihydrobiopterin|C06149	541.0609458	-1	[M+NH4]+	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	204.3553671
(S)-Norcoclaurine|C06160	272.1281435	-1	[M+H]+	WZRCQWQRFZITDX-AWEZNQCLSA-N	C16H17NO3	C1CN[C@H](C2=CC(=C(C=C21)O)O)CC3=CC=C(C=C3)O	Benzylisoquinolines	165.4554235
(S)-Norcoclaurine|C06160	254.1175435	-1	[M+H-H2O]+	WZRCQWQRFZITDX-AWEZNQCLSA-N	C16H17NO3	C1CN[C@H](C2=CC(=C(C=C21)O)O)CC3=CC=C(C=C3)O	Benzylisoquinolines	161.7381392
(S)-Norcoclaurine|C06160	294.1101435	-1	[M+Na]+	WZRCQWQRFZITDX-AWEZNQCLSA-N	C16H17NO3	C1CN[C@H](C2=CC(=C(C=C21)O)O)CC3=CC=C(C=C3)O	Benzylisoquinolines	169.9004705
(S)-Norcoclaurine|C06160	289.1547435	-1	[M+NH4]+	WZRCQWQRFZITDX-AWEZNQCLSA-N	C16H17NO3	C1CN[C@H](C2=CC(=C(C=C21)O)O)CC3=CC=C(C=C3)O	Benzylisoquinolines	168.9073101
(S)-Coclaurine|C06161	286.1437936	-1	[M+H]+	LVVKXRQZSRUVPY-HNNXBMFYSA-N	C17H19NO3	COC1=C(C=C2[C@@H](NCCC2=C1)CC3=CC=C(C=C3)O)O	Benzylisoquinolines	169.6372137
(S)-Coclaurine|C06161	268.1331936	-1	[M+H-H2O]+	LVVKXRQZSRUVPY-HNNXBMFYSA-N	C17H19NO3	COC1=C(C=C2[C@@H](NCCC2=C1)CC3=CC=C(C=C3)O)O	Benzylisoquinolines	166.0295858
(S)-Coclaurine|C06161	308.1257936	-1	[M+Na]+	LVVKXRQZSRUVPY-HNNXBMFYSA-N	C17H19NO3	COC1=C(C=C2[C@@H](NCCC2=C1)CC3=CC=C(C=C3)O)O	Benzylisoquinolines	173.9480724
(S)-Coclaurine|C06161	303.1703936	-1	[M+NH4]+	LVVKXRQZSRUVPY-HNNXBMFYSA-N	C17H19NO3	COC1=C(C=C2[C@@H](NCCC2=C1)CC3=CC=C(C=C3)O)O	Benzylisoquinolines	172.9851924
Sanguinarine|C06162	333.099583	-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	177.2847578
Sanguinarine|C06162	315.088983	-1	[M+H-H2O]+	INVGWHRKADIJHF-UHFFFAOYSA-N	C20H14NO4	C[N+]1=C2C(=C3C=CC4=C(C3=C1)OCO4)C=CC5=CC6=C(C=C52)OCO6	Quaternary benzophenanthridine alkaloids	173.9382043
Sanguinarine|C06162	355.081583	-1	[M+Na]+	INVGWHRKADIJHF-UHFFFAOYSA-N	C20H14NO4	C[N+]1=C2C(=C3C=CC4=C(C3=C1)OCO4)C=CC5=CC6=C(C=C52)OCO6	Quaternary benzophenanthridine alkaloids	181.276997
Sanguinarine|C06162	350.126183	-1	[M+NH4]+	INVGWHRKADIJHF-UHFFFAOYSA-N	C20H14NO4	C[N+]1=C2C(=C3C=CC4=C(C3=C1)OCO4)C=CC5=CC6=C(C=C52)OCO6	Quaternary benzophenanthridine alkaloids	180.3859325
(S)-cis-N-Methylstylopine|C06163	339.1465333	-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	180.3655864
(S)-cis-N-Methylstylopine|C06163	321.1359333	-1	[M+H-H2O]+	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	177.3109346
(S)-cis-N-Methylstylopine|C06163	361.1285333	-1	[M+Na]+	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	184.0030043
(S)-cis-N-Methylstylopine|C06163	356.1731333	-1	[M+NH4]+	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	183.1917822
Macarpine|C06165	393.1207124	-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	190.1983482
Macarpine|C06165	375.1101124	-1	[M+H-H2O]+	SBVRPBAVNZNLKX-UHFFFAOYSA-N	C22H18NO6	C[N+]1=CC2=C3C(=CC(=C2C4=C1C5=CC6=C(C=C5C(=C4)OC)OCO6)OC)OCO3	Quaternary benzophenanthridine alkaloids	187.2969239
Macarpine|C06165	415.1027124	-1	[M+Na]+	SBVRPBAVNZNLKX-UHFFFAOYSA-N	C22H18NO6	C[N+]1=CC2=C3C(=CC(=C2C4=C1C5=CC6=C(C=C5C(=C4)OC)OCO6)OC)OCO3	Quaternary benzophenanthridine alkaloids	193.6473398
Macarpine|C06165	410.1473124	-1	[M+NH4]+	SBVRPBAVNZNLKX-UHFFFAOYSA-N	C22H18NO6	C[N+]1=CC2=C3C(=CC(=C2C4=C1C5=CC6=C(C=C5C(=C4)OC)OCO6)OC)OCO3	Quaternary benzophenanthridine alkaloids	192.878723
1,2-Dehydroreticuline|C06167	329.1621834	-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	179.2589781
1,2-Dehydroreticuline|C06167	311.1515834	-1	[M+H-H2O]+	ZALYXKJOOUDZCC-UHFFFAOYSA-O	C19H22NO4	C[N+]1=C(C2=CC(=C(C=C2CC1)OC)O)CC3=CC(=C(C=C3)OC)O	Benzylisoquinolines	176.0444589
1,2-Dehydroreticuline|C06167	351.1441834	-1	[M+Na]+	ZALYXKJOOUDZCC-UHFFFAOYSA-O	C19H22NO4	C[N+]1=C(C2=CC(=C(C=C2CC1)OC)O)CC3=CC(=C(C=C3)OC)O	Benzylisoquinolines	183.0908184
1,2-Dehydroreticuline|C06167	346.1887834	-1	[M+NH4]+	ZALYXKJOOUDZCC-UHFFFAOYSA-O	C19H22NO4	C[N+]1=C(C2=CC(=C(C=C2CC1)OC)O)CC3=CC(=C(C=C3)OC)O	Benzylisoquinolines	182.2358381
Codeinone|C06171	298.1437936	-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	171.3948166
Codeinone|C06171	280.1331936	-1	[M+H-H2O]+	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	168.0454372
Codeinone|C06171	320.1257936	-1	[M+Na]+	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	175.3914269
Codeinone|C06171	315.1703936	-1	[M+NH4]+	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	174.4992912
Neopinone|C06172	298.1437936	-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	171.5219719
Neopinone|C06172	280.1331936	-1	[M+H-H2O]+	LJVKMVSYTWPNGA-UWPQDFKNSA-N	C18H19NO3	CN1CC[C@]23C4C(=O)CC=C2[C@H]1CC5=C3C(=C(C=C5)OC)O4	Phenanthrenes and derivatives	168.1929757
Neopinone|C06172	320.1257936	-1	[M+Na]+	LJVKMVSYTWPNGA-UWPQDFKNSA-N	C18H19NO3	CN1CC[C@]23C4C(=O)CC=C2[C@H]1CC5=C3C(=C(C=C5)OC)O4	Phenanthrenes and derivatives	175.4937567
Neopinone|C06172	315.1703936	-1	[M+NH4]+	LJVKMVSYTWPNGA-UWPQDFKNSA-N	C18H19NO3	CN1CC[C@]23C4C(=O)CC=C2[C@H]1CC5=C3C(=C(C=C5)OC)O4	Phenanthrenes and derivatives	174.6072119
Thebaine|C06173	312.1594437	-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	175.4519558
Thebaine|C06173	294.1488437	-1	[M+H-H2O]+	FQXXSQDCDRQNQE-VMDGZTHMSA-N	C19H21NO3	CN1CC[C@]23[C@@H]4C(=CC=C2[C@H]1CC5=C3C(=C(C=C5)OC)O4)OC	Morphinans	172.1998
Thebaine|C06173	334.1414437	-1	[M+Na]+	FQXXSQDCDRQNQE-VMDGZTHMSA-N	C19H21NO3	CN1CC[C@]23[C@@H]4C(=CC=C2[C@H]1CC5=C3C(=C(C=C5)OC)O4)OC	Morphinans	179.3301686
Thebaine|C06173	329.1860437	-1	[M+NH4]+	FQXXSQDCDRQNQE-VMDGZTHMSA-N	C19H21NO3	CN1CC[C@]23[C@@H]4C(=CC=C2[C@H]1CC5=C3C(=C(C=C5)OC)O4)OC	Morphinans	178.4646947
Codeine|C06174	300.1594437	-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	173.3525917
Codeine|C06174	282.1488437	-1	[M+H-H2O]+	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	170.052921
Codeine|C06174	322.1414437	-1	[M+Na]+	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	177.2884998
Codeine|C06174	317.1860437	-1	[M+NH4]+	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	176.4100501
Oripavine|C06175	298.1437936	-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	171.2202775
Oripavine|C06175	280.1331936	-1	[M+H-H2O]+	ZKLXUUYLEHCAMF-UUWFMWQGSA-N	C18H19NO3	CN1CC[C@]23[C@@H]4C(=CC=C2[C@H]1CC5=C3C(=C(C=C5)O)O4)OC	Morphinans	167.8400107
Oripavine|C06175	320.1257936	-1	[M+Na]+	ZKLXUUYLEHCAMF-UUWFMWQGSA-N	C18H19NO3	CN1CC[C@]23[C@@H]4C(=CC=C2[C@H]1CC5=C3C(=C(C=C5)O)O4)OC	Morphinans	175.2545366
Oripavine|C06175	315.1703936	-1	[M+NH4]+	ZKLXUUYLEHCAMF-UUWFMWQGSA-N	C18H19NO3	CN1CC[C@]23[C@@H]4C(=CC=C2[C@H]1CC5=C3C(=C(C=C5)O)O4)OC	Morphinans	174.3539191
Senecionine|C06176	336.1805731	-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	178.6057598
Senecionine|C06176	318.1699731	-1	[M+H-H2O]+	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	175.5421146
Senecionine|C06176	358.1625731	-1	[M+Na]+	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	182.2531915
Senecionine|C06176	353.2071731	-1	[M+NH4]+	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	181.4398046
Retronecine|C06177	156.1019288	-1	[M+H]+	HJSJELVDQOXCHO-HTQZYQBOSA-N	C8H13NO2	C1CN2CC=C([C@@H]2[C@@H]1O)CO	Alkaloids and derivatives	133.9250985
Retronecine|C06177	138.0913288	-1	[M+H-H2O]+	HJSJELVDQOXCHO-HTQZYQBOSA-N	C8H13NO2	C1CN2CC=C([C@@H]2[C@@H]1O)CO	Alkaloids and derivatives	129.3744695
Retronecine|C06177	178.0839288	-1	[M+Na]+	HJSJELVDQOXCHO-HTQZYQBOSA-N	C8H13NO2	C1CN2CC=C([C@@H]2[C@@H]1O)CO	Alkaloids and derivatives	139.3934352
Retronecine|C06177	173.1285288	-1	[M+NH4]+	HJSJELVDQOXCHO-HTQZYQBOSA-N	C8H13NO2	C1CN2CC=C([C@@H]2[C@@H]1O)CO	Alkaloids and derivatives	138.1690262
1-Methylpyrrolinium|C06178	85.0886244	-1	[M+H]+	FDWZAOGDOVQOLD-UHFFFAOYSA-N	C5H10N	C[N+]1=CCCC1	Pyrrolines	111.7850311
1-Methylpyrrolinium|C06178	67.0780244	-1	[M+H-H2O]+	FDWZAOGDOVQOLD-UHFFFAOYSA-N	C5H10N	C[N+]1=CCCC1	Pyrrolines	106.6296311
1-Methylpyrrolinium|C06178	107.0706244	-1	[M+Na]+	FDWZAOGDOVQOLD-UHFFFAOYSA-N	C5H10N	C[N+]1=CCCC1	Pyrrolines	117.9994155
1-Methylpyrrolinium|C06178	102.1152244	-1	[M+NH4]+	FDWZAOGDOVQOLD-UHFFFAOYSA-N	C5H10N	C[N+]1=CCCC1	Pyrrolines	116.6060818
Hygrine|C06179	142.1226642	-1	[M+H]+	ADKXZIOQKHHDNQ-MRVPVSSYSA-N	C8H15NO	CC(=O)C[C@H]1CCCN1C	Alkaloids and derivatives	130.4742666
Hygrine|C06179	124.1120642	-1	[M+H-H2O]+	ADKXZIOQKHHDNQ-MRVPVSSYSA-N	C8H15NO	CC(=O)C[C@H]1CCCN1C	Alkaloids and derivatives	125.9391249
Hygrine|C06179	164.1046642	-1	[M+Na]+	ADKXZIOQKHHDNQ-MRVPVSSYSA-N	C8H15NO	CC(=O)C[C@H]1CCCN1C	Alkaloids and derivatives	135.9253278
Hygrine|C06179	159.1492642	-1	[M+NH4]+	ADKXZIOQKHHDNQ-MRVPVSSYSA-N	C8H15NO	CC(=O)C[C@H]1CCCN1C	Alkaloids and derivatives	134.7046576
Anabasine|C06180	163.1229986	-1	[M+H]+	MTXSIJUGVMTTMU-UHFFFAOYSA-N	C10H14N2	C1CCNC(C1)C2=CN=CC=C2	Alkaloids and derivatives	136.1776699
Anabasine|C06180	145.1123986	-1	[M+H-H2O]+	MTXSIJUGVMTTMU-UHFFFAOYSA-N	C10H14N2	C1CCNC(C1)C2=CN=CC=C2	Alkaloids and derivatives	131.4697164
Anabasine|C06180	185.1049986	-1	[M+Na]+	MTXSIJUGVMTTMU-UHFFFAOYSA-N	C10H14N2	C1CCNC(C1)C2=CN=CC=C2	Alkaloids and derivatives	141.8383493
Anabasine|C06180	180.1495986	-1	[M+NH4]+	MTXSIJUGVMTTMU-UHFFFAOYSA-N	C10H14N2	C1CCNC(C1)C2=CN=CC=C2	Alkaloids and derivatives	140.5705515
Piperideine|C06181	84.08079936	-1	[M+H]+	DWKUKQRKVCMOLP-UHFFFAOYSA-N	C5H9N	C1CCN=CC1	Tetrahydropyridines	115.6729377
Piperideine|C06181	66.07019936	-1	[M+H-H2O]+	DWKUKQRKVCMOLP-UHFFFAOYSA-N	C5H9N	C1CCN=CC1	Tetrahydropyridines	110.3803451
Piperideine|C06181	106.0627994	-1	[M+Na]+	DWKUKQRKVCMOLP-UHFFFAOYSA-N	C5H9N	C1CCN=CC1	Tetrahydropyridines	122.0552198
Piperideine|C06181	101.1073994	-1	[M+NH4]+	DWKUKQRKVCMOLP-UHFFFAOYSA-N	C5H9N	C1CCN=CC1	Tetrahydropyridines	120.6239962
Pelletierine|C06182	142.1226642	-1	[M+H]+	JEIZLWNUBXHADF-UHFFFAOYSA-N	C8H15NO	CC(=O)CC1CCCCN1	Piperidines	130.5209626
Pelletierine|C06182	124.1120642	-1	[M+H-H2O]+	JEIZLWNUBXHADF-UHFFFAOYSA-N	C8H15NO	CC(=O)CC1CCCCN1	Piperidines	125.9080018
Pelletierine|C06182	164.1046642	-1	[M+Na]+	JEIZLWNUBXHADF-UHFFFAOYSA-N	C8H15NO	CC(=O)CC1CCCCN1	Piperidines	136.0667308
Pelletierine|C06182	159.1492642	-1	[M+NH4]+	JEIZLWNUBXHADF-UHFFFAOYSA-N	C8H15NO	CC(=O)CC1CCCCN1	Piperidines	134.8247385
L-(+)-Anaferine|C06183	225.1961636	-1	[M+H]+	JFMCQBGTUJUOAB-RYUDHWBXSA-N	C13H24N2O	C1CCN[C@@H](C1)CC(=O)C[C@@H]2CCCCN2	Piperidines	157.3182984
L-(+)-Anaferine|C06183	207.1855636	-1	[M+H-H2O]+	JFMCQBGTUJUOAB-RYUDHWBXSA-N	C13H24N2O	C1CCN[C@@H](C1)CC(=O)C[C@@H]2CCCCN2	Piperidines	153.2482606
L-(+)-Anaferine|C06183	247.1781636	-1	[M+Na]+	JFMCQBGTUJUOAB-RYUDHWBXSA-N	C13H24N2O	C1CCN[C@@H](C1)CC(=O)C[C@@H]2CCCCN2	Piperidines	162.1972702
L-(+)-Anaferine|C06183	242.2227636	-1	[M+NH4]+	JFMCQBGTUJUOAB-RYUDHWBXSA-N	C13H24N2O	C1CCN[C@@H](C1)CC(=O)C[C@@H]2CCCCN2	Piperidines	161.1059754
N-Methylpelletierine|C06184	156.1383143	-1	[M+H]+	TYHJMEIBGDDCPA-UHFFFAOYSA-N	C9H17NO	CC(=O)CC1CCCCN1C	Piperidines	134.3799383
N-Methylpelletierine|C06184	138.1277143	-1	[M+H-H2O]+	TYHJMEIBGDDCPA-UHFFFAOYSA-N	C9H17NO	CC(=O)CC1CCCCN1C	Piperidines	129.9117303
N-Methylpelletierine|C06184	178.1203143	-1	[M+Na]+	TYHJMEIBGDDCPA-UHFFFAOYSA-N	C9H17NO	CC(=O)CC1CCCCN1C	Piperidines	139.7483188
N-Methylpelletierine|C06184	173.1649143	-1	[M+NH4]+	TYHJMEIBGDDCPA-UHFFFAOYSA-N	C9H17NO	CC(=O)CC1CCCCN1C	Piperidines	138.5463796
Slaframine|C06185	199.144128	-1	[M+H]+	YYIUHLPAZILPSG-SMILAEQMSA-N	C10H18N2O2	CC(=O)O[C@H]1CCN2C1CC[C@@H](C2)N	Indolizidines	146.3082619
Slaframine|C06185	181.133528	-1	[M+H-H2O]+	YYIUHLPAZILPSG-SMILAEQMSA-N	C10H18N2O2	CC(=O)O[C@H]1CCN2C1CC[C@@H](C2)N	Indolizidines	142.2182784
Slaframine|C06185	221.126128	-1	[M+Na]+	YYIUHLPAZILPSG-SMILAEQMSA-N	C10H18N2O2	CC(=O)O[C@H]1CCN2C1CC[C@@H](C2)N	Indolizidines	151.2115367
Slaframine|C06185	216.170728	-1	[M+NH4]+	YYIUHLPAZILPSG-SMILAEQMSA-N	C10H18N2O2	CC(=O)O[C@H]1CCN2C1CC[C@@H](C2)N	Indolizidines	150.1147698
Arbutin|C06186	273.096903	-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	164.032353
Arbutin|C06186	255.086303	-1	[M+H-H2O]+	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	160.4509816
Arbutin|C06186	295.078903	-1	[M+Na]+	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	168.3106724
Arbutin|C06186	290.123503	-1	[M+NH4]+	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	167.355176
Arbutin 6-phosphate|C06187	353.0632335	-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	178.5096044
Arbutin 6-phosphate|C06187	335.0526335	-1	[M+H-H2O]+	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	175.5588279
Arbutin 6-phosphate|C06187	375.0452335	-1	[M+Na]+	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	182.0163508
Arbutin 6-phosphate|C06187	370.0898335	-1	[M+NH4]+	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	181.2349567
Salicin 6-phosphate|C06188	367.0788836	-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	181.5411511
Salicin 6-phosphate|C06188	349.0682836	-1	[M+H-H2O]+	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	178.7122533
Salicin 6-phosphate|C06188	389.0608836	-1	[M+Na]+	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	184.899192
Salicin 6-phosphate|C06188	384.1054836	-1	[M+NH4]+	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	184.1513125
Cyclic 2,3-bisphospho-D-glycerate|C06189	248.9560051	-1	[M+H]+	PZJOIILIPTVGFU-UHFFFAOYSA-N	C3H6O9P2	C1C(OP(=O)(OP(=O)(O1)O)O)C(=O)O	Organic pyrophosphates	151.7483022
Cyclic 2,3-bisphospho-D-glycerate|C06189	230.9454051	-1	[M+H-H2O]+	PZJOIILIPTVGFU-UHFFFAOYSA-N	C3H6O9P2	C1C(OP(=O)(OP(=O)(O1)O)O)C(=O)O	Organic pyrophosphates	147.8911325
Cyclic 2,3-bisphospho-D-glycerate|C06189	270.9380051	-1	[M+Na]+	PZJOIILIPTVGFU-UHFFFAOYSA-N	C3H6O9P2	C1C(OP(=O)(OP(=O)(O1)O)O)C(=O)O	Organic pyrophosphates	156.3643055
Cyclic 2,3-bisphospho-D-glycerate|C06189	265.9826051	-1	[M+NH4]+	PZJOIILIPTVGFU-UHFFFAOYSA-N	C3H6O9P2	C1C(OP(=O)(OP(=O)(O1)O)O)C(=O)O	Organic pyrophosphates	155.3325899
Guanosine 3'-phosphate|C06193	364.0652992	-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	177.7981543
Guanosine 3'-phosphate|C06193	346.0546992	-1	[M+H-H2O]+	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	174.8951555
Guanosine 3'-phosphate|C06193	386.0472992	-1	[M+Na]+	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	181.2464548
Guanosine 3'-phosphate|C06193	381.0918992	-1	[M+NH4]+	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	180.4782472
2',3'-Cyclic GMP|C06194	346.0547345	-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	174.7336199
2',3'-Cyclic GMP|C06194	328.0441345	-1	[M+H-H2O]+	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	171.6181575
2',3'-Cyclic GMP|C06194	368.0367345	-1	[M+Na]+	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	178.4414154
2',3'-Cyclic GMP|C06194	363.0813345	-1	[M+NH4]+	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	177.6146979
Imidazolone|C06195	85.03966278	-1	[M+H]+	CAAMSDWKXXPUJR-UHFFFAOYSA-N	C3H4N2O	C1C(=O)NC=N1	Alpha amino acids and derivatives	118.2089904
Imidazolone|C06195	67.02906278	-1	[M+H-H2O]+	CAAMSDWKXXPUJR-UHFFFAOYSA-N	C3H4N2O	C1C(=O)NC=N1	Alpha amino acids and derivatives	113.0473098
Imidazolone|C06195	107.0216628	-1	[M+Na]+	CAAMSDWKXXPUJR-UHFFFAOYSA-N	C3H4N2O	C1C(=O)NC=N1	Alpha amino acids and derivatives	124.4307213
Imidazolone|C06195	102.0662628	-1	[M+NH4]+	CAAMSDWKXXPUJR-UHFFFAOYSA-N	C3H4N2O	C1C(=O)NC=N1	Alpha amino acids and derivatives	123.0357625
2'-Deoxyinosine 5'-phosphate|C06196	333.0594855	-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	171.545502
2'-Deoxyinosine 5'-phosphate|C06196	315.0488855	-1	[M+H-H2O]+	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	168.4217739
2'-Deoxyinosine 5'-phosphate|C06196	355.0414855	-1	[M+Na]+	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	175.2638012
2'-Deoxyinosine 5'-phosphate|C06196	350.0860855	-1	[M+NH4]+	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	174.4346771
P1,P3-Bis(5'-adenosyl) triphosphate|C06197	757.0892349	-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	239.7267891
P1,P3-Bis(5'-adenosyl) triphosphate|C06197	739.0786349	-1	[M+H-H2O]+	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	239.4984518
P1,P3-Bis(5'-adenosyl) triphosphate|C06197	779.0712349	-1	[M+Na]+	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	239.9266245
P1,P3-Bis(5'-adenosyl) triphosphate|C06197	774.1158349	-1	[M+NH4]+	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	239.8891107
P1,P4-Bis(5'-uridyl) tetraphosphate|C06198	791.0011298	-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	233.2688042
P1,P4-Bis(5'-uridyl) tetraphosphate|C06198	772.9905298	-1	[M+H-H2O]+	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	233.1070083
P1,P4-Bis(5'-uridyl) tetraphosphate|C06198	812.9831298	-1	[M+Na]+	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	233.3881338
P1,P4-Bis(5'-uridyl) tetraphosphate|C06198	808.0277298	-1	[M+NH4]+	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	233.3686971
Hordenine|C06199	166.1226642	-1	[M+H]+	KUBCEEMXQZUPDQ-UHFFFAOYSA-N	C10H15NO	CN(C)CCC1=CC=C(C=C1)O	Phenethylamines	135.6316866
Hordenine|C06199	148.1120642	-1	[M+H-H2O]+	KUBCEEMXQZUPDQ-UHFFFAOYSA-N	C10H15NO	CN(C)CCC1=CC=C(C=C1)O	Phenethylamines	131.2854785
Hordenine|C06199	188.1046642	-1	[M+Na]+	KUBCEEMXQZUPDQ-UHFFFAOYSA-N	C10H15NO	CN(C)CCC1=CC=C(C=C1)O	Phenethylamines	140.8502881
Hordenine|C06199	183.1492642	-1	[M+NH4]+	KUBCEEMXQZUPDQ-UHFFFAOYSA-N	C10H15NO	CN(C)CCC1=CC=C(C=C1)O	Phenethylamines	139.6821948
2,4-Dihydroxyhept-2-enedioate|C06201	191.0550381	-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	142.1208304
2,4-Dihydroxyhept-2-enedioate|C06201	173.0444381	-1	[M+H-H2O]+	APNIDHDQYISZAE-HYXAFXHYSA-N	C7H10O6	C(CC(=O)O)C(/C=C(/C(=O)O)\O)O	Medium-chain hydroxy acids and derivatives	138.3336251
2,4-Dihydroxyhept-2-enedioate|C06201	213.0370381	-1	[M+Na]+	APNIDHDQYISZAE-HYXAFXHYSA-N	C7H10O6	C(CC(=O)O)C(/C=C(/C(=O)O)\O)O	Medium-chain hydroxy acids and derivatives	146.6577624
2,4-Dihydroxyhept-2-enedioate|C06201	208.0816381	-1	[M+NH4]+	APNIDHDQYISZAE-HYXAFXHYSA-N	C7H10O6	C(CC(=O)O)C(/C=C(/C(=O)O)\O)O	Medium-chain hydroxy acids and derivatives	145.6432681
Salicylaldehyde|C06202	123.0440795	-1	[M+H]+	SMQUZDBALVYZAC-UHFFFAOYSA-N	C7H6O2	C1=CC=C(C(=C1)C=O)O	Hydroxybenzaldehydes	125.2660451
Salicylaldehyde|C06202	105.0334795	-1	[M+H-H2O]+	SMQUZDBALVYZAC-UHFFFAOYSA-N	C7H6O2	C1=CC=C(C(=C1)C=O)O	Hydroxybenzaldehydes	120.4229247
Salicylaldehyde|C06202	145.0260795	-1	[M+Na]+	SMQUZDBALVYZAC-UHFFFAOYSA-N	C7H6O2	C1=CC=C(C(=C1)C=O)O	Hydroxybenzaldehydes	131.0941803
Salicylaldehyde|C06202	140.0706795	-1	[M+NH4]+	SMQUZDBALVYZAC-UHFFFAOYSA-N	C7H6O2	C1=CC=C(C(=C1)C=O)O	Hydroxybenzaldehydes	129.7884005
trans-o-Hydroxybenzylidenepyruvate|C06203	193.0495588	-1	[M+H]+	HMXOGGUFCBUALL-AATRIKPKSA-N	C10H8O4	C1=CC=C(C(=C1)/C=C/C(=O)C(=O)O)O	Hydroxycinnamic acids and derivatives	140.9691499
trans-o-Hydroxybenzylidenepyruvate|C06203	175.0389588	-1	[M+H-H2O]+	HMXOGGUFCBUALL-AATRIKPKSA-N	C10H8O4	C1=CC=C(C(=C1)/C=C/C(=O)C(=O)O)O	Hydroxycinnamic acids and derivatives	136.7510397
trans-o-Hydroxybenzylidenepyruvate|C06203	215.0315588	-1	[M+Na]+	HMXOGGUFCBUALL-AATRIKPKSA-N	C10H8O4	C1=CC=C(C(=C1)/C=C/C(=O)C(=O)O)O	Hydroxycinnamic acids and derivatives	146.0294233
trans-o-Hydroxybenzylidenepyruvate|C06203	210.0761588	-1	[M+NH4]+	HMXOGGUFCBUALL-AATRIKPKSA-N	C10H8O4	C1=CC=C(C(=C1)/C=C/C(=O)C(=O)O)O	Hydroxycinnamic acids and derivatives	144.897208
2-Hydroxychromene-2-carboxylate|C06204	193.0495588	-1	[M+H]+	LGYIZQLNYONEFJ-UHFFFAOYSA-N	C10H8O4	C1=CC=C2C(=C1)C=CC(O2)(C(=O)O)O	1-benzopyrans	141.6373898
2-Hydroxychromene-2-carboxylate|C06204	175.0389588	-1	[M+H-H2O]+	LGYIZQLNYONEFJ-UHFFFAOYSA-N	C10H8O4	C1=CC=C2C(=C1)C=CC(O2)(C(=O)O)O	1-benzopyrans	137.225707
2-Hydroxychromene-2-carboxylate|C06204	215.0315588	-1	[M+Na]+	LGYIZQLNYONEFJ-UHFFFAOYSA-N	C10H8O4	C1=CC=C2C(=C1)C=CC(O2)(C(=O)O)O	1-benzopyrans	146.9334337
2-Hydroxychromene-2-carboxylate|C06204	210.0761588	-1	[M+NH4]+	LGYIZQLNYONEFJ-UHFFFAOYSA-N	C10H8O4	C1=CC=C2C(=C1)C=CC(O2)(C(=O)O)O	1-benzopyrans	145.7481191
Benzoyl phosphate|C06206	203.01041	-1	[M+H]+	SYLLWWIXOMLOPY-UHFFFAOYSA-N	C7H7O5P	C1=CC=C(C=C1)C(=O)OP(=O)(O)O	Benzoic acids and derivatives	142.7072653
Benzoyl phosphate|C06206	184.99981	-1	[M+H-H2O]+	SYLLWWIXOMLOPY-UHFFFAOYSA-N	C7H7O5P	C1=CC=C(C=C1)C(=O)OP(=O)(O)O	Benzoic acids and derivatives	138.5723308
Benzoyl phosphate|C06206	224.99241	-1	[M+Na]+	SYLLWWIXOMLOPY-UHFFFAOYSA-N	C7H7O5P	C1=CC=C(C=C1)C(=O)OP(=O)(O)O	Benzoic acids and derivatives	147.6650897
Benzoyl phosphate|C06206	220.03701	-1	[M+NH4]+	SYLLWWIXOMLOPY-UHFFFAOYSA-N	C7H7O5P	C1=CC=C(C=C1)C(=O)OP(=O)(O)O	Benzoic acids and derivatives	146.5560568
2,6-Dihydroxyphenylacetate|C06207	169.0495588	-1	[M+H]+	CROCAQYJJNCZQH-UHFFFAOYSA-N	C8H8O4	C1=CC(=C(C(=C1)O)CC(=O)O)O	2(hydroxyphenyl)acetic acids	135.9676582
2,6-Dihydroxyphenylacetate|C06207	151.0389588	-1	[M+H-H2O]+	CROCAQYJJNCZQH-UHFFFAOYSA-N	C8H8O4	C1=CC(=C(C(=C1)O)CC(=O)O)O	2(hydroxyphenyl)acetic acids	131.5822264
2,6-Dihydroxyphenylacetate|C06207	191.0315588	-1	[M+Na]+	CROCAQYJJNCZQH-UHFFFAOYSA-N	C8H8O4	C1=CC(=C(C(=C1)O)CC(=O)O)O	2(hydroxyphenyl)acetic acids	141.2334415
2,6-Dihydroxyphenylacetate|C06207	186.0761588	-1	[M+NH4]+	CROCAQYJJNCZQH-UHFFFAOYSA-N	C8H8O4	C1=CC(=C(C(=C1)O)CC(=O)O)O	2(hydroxyphenyl)acetic acids	140.0547793
2-Hydroxy-6-keto-2,4-heptadienoate|C06210	157.0495588	-1	[M+H]+	HVZGWILTESYJSP-MGLVMYNNSA-N	C7H8O4	CC(=O)/C=C\C=C(/C(=O)O)\O	Medium-chain keto acids and derivatives	135.0806305
2-Hydroxy-6-keto-2,4-heptadienoate|C06210	139.0389588	-1	[M+H-H2O]+	HVZGWILTESYJSP-MGLVMYNNSA-N	C7H8O4	CC(=O)/C=C\C=C(/C(=O)O)\O	Medium-chain keto acids and derivatives	130.9694692
2-Hydroxy-6-keto-2,4-heptadienoate|C06210	179.0315588	-1	[M+Na]+	HVZGWILTESYJSP-MGLVMYNNSA-N	C7H8O4	CC(=O)/C=C\C=C(/C(=O)O)\O	Medium-chain keto acids and derivatives	140.0152294
2-Hydroxy-6-keto-2,4-heptadienoate|C06210	174.0761588	-1	[M+NH4]+	HVZGWILTESYJSP-MGLVMYNNSA-N	C7H8O4	CC(=O)/C=C\C=C(/C(=O)O)\O	Medium-chain keto acids and derivatives	138.9108793
N-Methylserotonin|C06212	191.1179132	-1	[M+H]+	ASUSBMNYRHGZIG-UHFFFAOYSA-N	C11H14N2O	CNCCC1=CNC2=C1C=C(C=C2)O	Serotonins	142.4485073
N-Methylserotonin|C06212	173.1073132	-1	[M+H-H2O]+	ASUSBMNYRHGZIG-UHFFFAOYSA-N	C11H14N2O	CNCCC1=CNC2=C1C=C(C=C2)O	Serotonins	138.1914371
N-Methylserotonin|C06212	213.0999132	-1	[M+Na]+	ASUSBMNYRHGZIG-UHFFFAOYSA-N	C11H14N2O	CNCCC1=CNC2=C1C=C(C=C2)O	Serotonins	147.5560938
N-Methylserotonin|C06212	208.1445132	-1	[M+NH4]+	ASUSBMNYRHGZIG-UHFFFAOYSA-N	C11H14N2O	CNCCC1=CNC2=C1C=C(C=C2)O	Serotonins	146.4132362
N-Methyltryptamine|C06213	175.1229986	-1	[M+H]+	NCIKQJBVUNUXLW-UHFFFAOYSA-N	C11H14N2	CNCCC1=CNC2=CC=CC=C21	Tryptamines and derivatives	138.4331145
N-Methyltryptamine|C06213	157.1123986	-1	[M+H-H2O]+	NCIKQJBVUNUXLW-UHFFFAOYSA-N	C11H14N2	CNCCC1=CNC2=CC=CC=C21	Tryptamines and derivatives	134.026133
N-Methyltryptamine|C06213	197.1049986	-1	[M+Na]+	NCIKQJBVUNUXLW-UHFFFAOYSA-N	C11H14N2	CNCCC1=CNC2=CC=CC=C21	Tryptamines and derivatives	143.7247436
N-Methyltryptamine|C06213	192.1495986	-1	[M+NH4]+	NCIKQJBVUNUXLW-UHFFFAOYSA-N	C11H14N2	CNCCC1=CNC2=CC=CC=C21	Tryptamines and derivatives	142.5402983
Celloheptaose|C06216	1153.387629	-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	289.0397019
Celloheptaose|C06216	1135.377029	-1	[M+H-H2O]+	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	289.936258
Celloheptaose|C06216	1175.369629	-1	[M+Na]+	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	287.9168987
Celloheptaose|C06216	1170.414229	-1	[M+NH4]+	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	288.1727092
Cellopentaose|C06218	829.2819822	-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	259.209428
Cellopentaose|C06218	811.2713822	-1	[M+H-H2O]+	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	259.5024025
Cellopentaose|C06218	851.2639822	-1	[M+Na]+	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	258.7881727
Cellopentaose|C06218	846.3085822	-1	[M+NH4]+	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	258.8892072
Sedoheptulose 1-phosphate|C06222	291.0475834	-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	160.7878899
Sedoheptulose 1-phosphate|C06222	273.0369834	-1	[M+H-H2O]+	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	157.6708577
Sedoheptulose 1-phosphate|C06222	313.0295834	-1	[M+Na]+	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	164.5023059
Sedoheptulose 1-phosphate|C06222	308.0741834	-1	[M+NH4]+	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	163.6736489
3,4-Dihydroxystyrene|C06224	137.0597296	-1	[M+H]+	FBTSUTGMWBDAAC-UHFFFAOYSA-N	C8H8O2	C=CC1=CC(=C(C=C1)O)O	Catechols	127.4060785
3,4-Dihydroxystyrene|C06224	119.0491296	-1	[M+H-H2O]+	FBTSUTGMWBDAAC-UHFFFAOYSA-N	C8H8O2	C=CC1=CC(=C(C=C1)O)O	Catechols	122.6269691
3,4-Dihydroxystyrene|C06224	159.0417296	-1	[M+Na]+	FBTSUTGMWBDAAC-UHFFFAOYSA-N	C8H8O2	C=CC1=CC(=C(C=C1)O)O	Catechols	133.1549875
3,4-Dihydroxystyrene|C06224	154.0863296	-1	[M+NH4]+	FBTSUTGMWBDAAC-UHFFFAOYSA-N	C8H8O2	C=CC1=CC(=C(C=C1)O)O	Catechols	131.8671708
Ferrichrome|C06228	741.2375306	-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	248.5067224
Ferrichrome|C06228	723.2269306	-1	[M+H-H2O]+	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	247.9131465
Ferrichrome|C06228	763.2195306	-1	[M+Na]+	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	249.1545817
Ferrichrome|C06228	758.2641306	-1	[M+NH4]+	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	249.0158631
Fe(III)dicitrate|C06229	434.9492926	-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	193.4921302
Fe(III)dicitrate|C06229	416.9386926	-1	[M+H-H2O]+	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	191.3677115
Fe(III)dicitrate|C06229	456.9312926	-1	[M+Na]+	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	195.9950849
Fe(III)dicitrate|C06229	451.9758926	-1	[M+NH4]+	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	195.4394956
Fe-enterobactin|C06230	720.0395046	-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	242.9479185
Fe-enterobactin|C06230	702.0289046	-1	[M+H-H2O]+	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	242.4040434
Fe-enterobactin|C06230	742.0215046	-1	[M+Na]+	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	243.5300384
Fe-enterobactin|C06230	737.0661046	-1	[M+NH4]+	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	243.4066257
Ectoine|C06231	143.0815276	-1	[M+H]+	WQXNXVUDBPYKBA-YFKPBYRVSA-N	C6H10N2O2	CC1=NCC[C@H](N1)C(=O)O	Alpha amino acids and derivatives	130.4513457
Ectoine|C06231	125.0709276	-1	[M+H-H2O]+	WQXNXVUDBPYKBA-YFKPBYRVSA-N	C6H10N2O2	CC1=NCC[C@H](N1)C(=O)O	Alpha amino acids and derivatives	125.8821934
Ectoine|C06231	165.0635276	-1	[M+Na]+	WQXNXVUDBPYKBA-YFKPBYRVSA-N	C6H10N2O2	CC1=NCC[C@H](N1)C(=O)O	Alpha amino acids and derivatives	135.9433141
Ectoine|C06231	160.1081276	-1	[M+NH4]+	WQXNXVUDBPYKBA-YFKPBYRVSA-N	C6H10N2O2	CC1=NCC[C@H](N1)C(=O)O	Alpha amino acids and derivatives	134.7134811
Molybdate|C06232	164.9080168	-1	[M+H]+	VLAPMBHFAWRUQP-UHFFFAOYSA-L	H2MoO4	O[Mo](=O)(=O)O	NA	128.004478
Molybdate|C06232	146.8974168	-1	[M+H-H2O]+	VLAPMBHFAWRUQP-UHFFFAOYSA-L	H2MoO4	O[Mo](=O)(=O)O	NA	123.9558409
Molybdate|C06232	186.8900168	-1	[M+Na]+	VLAPMBHFAWRUQP-UHFFFAOYSA-L	H2MoO4	O[Mo](=O)(=O)O	NA	132.8680708
Molybdate|C06232	181.9346168	-1	[M+NH4]+	VLAPMBHFAWRUQP-UHFFFAOYSA-L	H2MoO4	O[Mo](=O)(=O)O	NA	131.7792171
4-Methyl-L-glutamate|C06234	162.0761079	-1	[M+H]+	KRKRAOXTGDJWNI-BKLSDQPFSA-N	C6H11NO4	CC(C[C@@H](C(=O)O)N)C(=O)O	L-alpha-amino acids	137.4314158
4-Methyl-L-glutamate|C06234	144.0655079	-1	[M+H-H2O]+	KRKRAOXTGDJWNI-BKLSDQPFSA-N	C6H11NO4	CC(C[C@@H](C(=O)O)N)C(=O)O	L-alpha-amino acids	133.5274444
4-Methyl-L-glutamate|C06234	184.0581079	-1	[M+Na]+	KRKRAOXTGDJWNI-BKLSDQPFSA-N	C6H11NO4	CC(C[C@@H](C(=O)O)N)C(=O)O	L-alpha-amino acids	142.1125039
4-Methyl-L-glutamate|C06234	179.1027079	-1	[M+NH4]+	KRKRAOXTGDJWNI-BKLSDQPFSA-N	C6H11NO4	CC(C[C@@H](C(=O)O)N)C(=O)O	L-alpha-amino acids	141.0653594
N-Acetylneuraminate 9-phosphate|C06241	390.0796119	-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	183.7507597
N-Acetylneuraminate 9-phosphate|C06241	372.0690119	-1	[M+H-H2O]+	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	181.1205556
N-Acetylneuraminate 9-phosphate|C06241	412.0616119	-1	[M+Na]+	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	186.8675459
N-Acetylneuraminate 9-phosphate|C06241	407.1062119	-1	[M+NH4]+	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	186.1739266
D-Ribose 1-diphosphate|C06248	294.9978699	-1	[M+H]+	JMZCANZTMZRVOD-PYHARJCCSA-N	C5H12O10P2	C1[C@@H]([C@H](OC1OP(=O)(O)OP(=O)(O)O)CO)O	NA	161.0153473
D-Ribose 1-diphosphate|C06248	276.9872699	-1	[M+H-H2O]+	JMZCANZTMZRVOD-PYHARJCCSA-N	C5H12O10P2	C1[C@@H]([C@H](OC1OP(=O)(O)OP(=O)(O)O)CO)O	NA	157.6996246
D-Ribose 1-diphosphate|C06248	316.9798699	-1	[M+Na]+	JMZCANZTMZRVOD-PYHARJCCSA-N	C5H12O10P2	C1[C@@H]([C@H](OC1OP(=O)(O)OP(=O)(O)O)CO)O	NA	164.969564
D-Ribose 1-diphosphate|C06248	312.0244699	-1	[M+NH4]+	JMZCANZTMZRVOD-PYHARJCCSA-N	C5H12O10P2	C1[C@@H]([C@H](OC1OP(=O)(O)OP(=O)(O)O)CO)O	NA	164.0871116
2-Oxopentanoic acid|C06255	117.0546442	-1	[M+H]+	KDVFRMMRZOCFLS-UHFFFAOYSA-N	C5H8O3	CCCC(=O)C(=O)O	Short-chain keto acids and derivatives	128.4166725
2-Oxopentanoic acid|C06255	99.0440442	-1	[M+H-H2O]+	KDVFRMMRZOCFLS-UHFFFAOYSA-N	C5H8O3	CCCC(=O)C(=O)O	Short-chain keto acids and derivatives	124.1243001
2-Oxopentanoic acid|C06255	139.0366442	-1	[M+Na]+	KDVFRMMRZOCFLS-UHFFFAOYSA-N	C5H8O3	CCCC(=O)C(=O)O	Short-chain keto acids and derivatives	133.5755754
2-Oxopentanoic acid|C06255	134.0812442	-1	[M+NH4]+	KDVFRMMRZOCFLS-UHFFFAOYSA-N	C5H8O3	CCCC(=O)C(=O)O	Short-chain keto acids and derivatives	132.4203662
1-Deoxy-D-xylulose|C06257	135.0652089	-1	[M+H]+	IGUZJYCAXLYZEE-RFZPGFLSSA-N	C5H10O4	CC(=O)[C@H]([C@@H](CO)O)O	Monosaccharides	132.1250157
1-Deoxy-D-xylulose|C06257	117.0546089	-1	[M+H-H2O]+	IGUZJYCAXLYZEE-RFZPGFLSSA-N	C5H10O4	CC(=O)[C@H]([C@@H](CO)O)O	Monosaccharides	127.9998262
1-Deoxy-D-xylulose|C06257	157.0472089	-1	[M+Na]+	IGUZJYCAXLYZEE-RFZPGFLSSA-N	C5H10O4	CC(=O)[C@H]([C@@H](CO)O)O	Monosaccharides	137.0781268
1-Deoxy-D-xylulose|C06257	152.0918089	-1	[M+NH4]+	IGUZJYCAXLYZEE-RFZPGFLSSA-N	C5H10O4	CC(=O)[C@H]([C@@H](CO)O)O	Monosaccharides	135.9694722
Arsenic|C06269	75.9288965	-1	[M+H]+	RQNWIZPPADIBDY-UHFFFAOYSA-N	As	[As]	NA	134.2193057
Arsenic|C06269	57.9182965	-1	[M+H-H2O]+	RQNWIZPPADIBDY-UHFFFAOYSA-N	As	[As]	NA	129.9634081
Arsenic|C06269	97.9108965	-1	[M+Na]+	RQNWIZPPADIBDY-UHFFFAOYSA-N	As	[As]	NA	139.3522006
Arsenic|C06269	92.9554965	-1	[M+NH4]+	RQNWIZPPADIBDY-UHFFFAOYSA-N	As	[As]	NA	138.2010795
(+)-alpha-Pinene|C06306	137.1325006	-1	[M+H]+	GRWFGVWFFZKLTI-RKDXNWHRSA-N	C10H16	CC1=CC[C@@H]2C[C@H]1C2(C)C	Bicyclic monoterpenoids	127.1311186
(+)-alpha-Pinene|C06306	119.1219006	-1	[M+H-H2O]+	GRWFGVWFFZKLTI-RKDXNWHRSA-N	C10H16	CC1=CC[C@@H]2C[C@H]1C2(C)C	Bicyclic monoterpenoids	122.580022
(+)-alpha-Pinene|C06306	159.1145006	-1	[M+Na]+	GRWFGVWFFZKLTI-RKDXNWHRSA-N	C10H16	CC1=CC[C@@H]2C[C@H]1C2(C)C	Bicyclic monoterpenoids	132.6021682
(+)-alpha-Pinene|C06306	154.1591006	-1	[M+NH4]+	GRWFGVWFFZKLTI-RKDXNWHRSA-N	C10H16	CC1=CC[C@@H]2C[C@H]1C2(C)C	Bicyclic monoterpenoids	131.3769432
(-)-beta-Pinene|C06307	137.1325006	-1	[M+H]+	WTARULDDTDQWMU-IUCAKERBSA-N	C10H16	CC1([C@H]2CCC(=C)[C@@H]1C2)C	Bicyclic monoterpenoids	128.0087356
(-)-beta-Pinene|C06307	119.1219006	-1	[M+H-H2O]+	WTARULDDTDQWMU-IUCAKERBSA-N	C10H16	CC1([C@H]2CCC(=C)[C@@H]1C2)C	Bicyclic monoterpenoids	123.4782695
(-)-beta-Pinene|C06307	159.1145006	-1	[M+Na]+	WTARULDDTDQWMU-IUCAKERBSA-N	C10H16	CC1([C@H]2CCC(=C)[C@@H]1C2)C	Bicyclic monoterpenoids	133.454529
(-)-beta-Pinene|C06307	154.1591006	-1	[M+NH4]+	WTARULDDTDQWMU-IUCAKERBSA-N	C10H16	CC1([C@H]2CCC(=C)[C@@H]1C2)C	Bicyclic monoterpenoids	132.2350045
Diplopterol|C06309	429.4091167	-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	214.8490329
Diplopterol|C06309	411.3985167	-1	[M+H-H2O]+	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	213.08464
Diplopterol|C06309	451.3911167	-1	[M+Na]+	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	216.9360579
Diplopterol|C06309	446.4357167	-1	[M+NH4]+	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	216.4719717
Diploptene|C06310	411.398552	-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	212.8403646
Diploptene|C06310	393.387952	-1	[M+H-H2O]+	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	210.9336881
Diploptene|C06310	433.380552	-1	[M+Na]+	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	215.1000167
Diploptene|C06310	428.425152	-1	[M+NH4]+	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	214.5971178
Biopterin|C06313	238.0934893	-1	[M+H]+	LHQIJBMDNUYRAM-UHFFFAOYSA-N	C9H11N5O3	CC(C(C1=CN=C2C(=N1)C(=O)N=C(N2)N)O)O	Biopterins and derivatives	153.1798514
Biopterin|C06313	220.0828893	-1	[M+H-H2O]+	LHQIJBMDNUYRAM-UHFFFAOYSA-N	C9H11N5O3	CC(C(C1=CN=C2C(=N1)C(=O)N=C(N2)N)O)O	Biopterins and derivatives	149.3882537
Biopterin|C06313	260.0754893	-1	[M+Na]+	LHQIJBMDNUYRAM-UHFFFAOYSA-N	C9H11N5O3	CC(C(C1=CN=C2C(=N1)C(=O)N=C(N2)N)O)O	Biopterins and derivatives	157.7165159
Biopterin|C06313	255.1200893	-1	[M+NH4]+	LHQIJBMDNUYRAM-UHFFFAOYSA-N	C9H11N5O3	CC(C(C1=CN=C2C(=N1)C(=O)N=C(N2)N)O)O	Biopterins and derivatives	156.7026185
Lipoxin A4|C06314	353.2322744	-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	194.5485463
Lipoxin A4|C06314	335.2216744	-1	[M+H-H2O]+	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	191.8266877
Lipoxin A4|C06314	375.2142744	-1	[M+Na]+	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	197.7850947
Lipoxin A4|C06314	370.2588744	-1	[M+NH4]+	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	197.0637238
Lipoxin B4|C06315	353.2322744	-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	194.4277513
Lipoxin B4|C06315	335.2216744	-1	[M+H-H2O]+	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	191.7078697
Lipoxin B4|C06315	375.2142744	-1	[M+Na]+	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	197.6618767
Lipoxin B4|C06315	370.2588744	-1	[M+NH4]+	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	196.941053
Dehydro-D-arabinono-1,4-lactone|C06316	147.0288233	-1	[M+H]+	ZZZCUOFIHGPKAK-UWTATZPHSA-N	C5H6O5	C([C@@H]1C(=C(C(=O)O1)O)O)O	Butenolides	131.4392156
Dehydro-D-arabinono-1,4-lactone|C06316	129.0182233	-1	[M+H-H2O]+	ZZZCUOFIHGPKAK-UWTATZPHSA-N	C5H6O5	C([C@@H]1C(=C(C(=O)O1)O)O)O	Butenolides	126.8730167
Dehydro-D-arabinono-1,4-lactone|C06316	169.0108233	-1	[M+Na]+	ZZZCUOFIHGPKAK-UWTATZPHSA-N	C5H6O5	C([C@@H]1C(=C(C(=O)O1)O)O)O	Butenolides	136.9273427
Dehydro-D-arabinono-1,4-lactone|C06316	164.0554233	-1	[M+NH4]+	ZZZCUOFIHGPKAK-UWTATZPHSA-N	C5H6O5	C([C@@H]1C(=C(C(=O)O1)O)O)O	Butenolides	135.6983981
Vanillyl alcohol|C06317	155.0702943	-1	[M+H]+	ZENOXNGFMSCLLL-UHFFFAOYSA-N	C8H10O3	COC1=C(C=CC(=C1)CO)O	Methoxyphenols	132.9243772
Vanillyl alcohol|C06317	137.0596943	-1	[M+H-H2O]+	ZENOXNGFMSCLLL-UHFFFAOYSA-N	C8H10O3	COC1=C(C=CC(=C1)CO)O	Methoxyphenols	128.4052141
Vanillyl alcohol|C06317	177.0522943	-1	[M+Na]+	ZENOXNGFMSCLLL-UHFFFAOYSA-N	C8H10O3	COC1=C(C=CC(=C1)CO)O	Methoxyphenols	138.3544053
Vanillyl alcohol|C06317	172.0968943	-1	[M+NH4]+	ZENOXNGFMSCLLL-UHFFFAOYSA-N	C8H10O3	COC1=C(C=CC(=C1)CO)O	Methoxyphenols	137.1386226
(3S,4R)-3,4-Dihydroxycyclohexa-1,5-diene-1,4-dicarboxylate|C06318	201.039388	-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	143.3730838
(3S,4R)-3,4-Dihydroxycyclohexa-1,5-diene-1,4-dicarboxylate|C06318	183.028788	-1	[M+H-H2O]+	UKFMEOHAOCKDOL-YLWLKBPMSA-N	C8H8O6	C1=C[C@@]([C@H](C=C1C(=O)O)O)(C(=O)O)O	Beta hydroxy acids and derivatives	139.2888673
(3S,4R)-3,4-Dihydroxycyclohexa-1,5-diene-1,4-dicarboxylate|C06318	223.021388	-1	[M+Na]+	UKFMEOHAOCKDOL-YLWLKBPMSA-N	C8H8O6	C1=C[C@@]([C@H](C=C1C(=O)O)O)(C(=O)O)O	Beta hydroxy acids and derivatives	148.2691823
(3S,4R)-3,4-Dihydroxycyclohexa-1,5-diene-1,4-dicarboxylate|C06318	218.065988	-1	[M+NH4]+	UKFMEOHAOCKDOL-YLWLKBPMSA-N	C8H8O6	C1=C[C@@]([C@H](C=C1C(=O)O)O)(C(=O)O)O	Beta hydroxy acids and derivatives	147.1740464
Precorrin 6Y|C06319	897.3764322	-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	274.0963889
Precorrin 6Y|C06319	879.3658322	-1	[M+H-H2O]+	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	274.0663988
Precorrin 6Y|C06319	919.3584322	-1	[M+Na]+	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	274.0838562
Precorrin 6Y|C06319	914.4030322	-1	[M+NH4]+	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	274.0913655
Precorrin 6X|C06320	895.3607821	-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	274.0356889
Precorrin 6X|C06320	877.3501821	-1	[M+H-H2O]+	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	273.9799716
Precorrin 6X|C06320	917.3427821	-1	[M+Na]+	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	274.0538086
Precorrin 6X|C06320	912.3873821	-1	[M+NH4]+	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	274.05448
Cyclohexa-1,5-diene-1-carbonyl-CoA|C06322	874.1643741	-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	259.7163695
Cyclohexa-1,5-diene-1-carbonyl-CoA|C06322	856.1537741	-1	[M+H-H2O]+	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	260.1279647
Cyclohexa-1,5-diene-1-carbonyl-CoA|C06322	896.1463741	-1	[M+Na]+	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	259.1504666
Cyclohexa-1,5-diene-1-carbonyl-CoA|C06322	891.1909741	-1	[M+NH4]+	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	259.2840914
Isoquinoline|C06323	130.0651493	-1	[M+H]+	AWJUIBRHMBBTKR-UHFFFAOYSA-N	C9H7N	C1=CC=C2C=NC=CC2=C1	Isoquinolines and derivatives	125.0603335
Isoquinoline|C06323	112.0545493	-1	[M+H-H2O]+	AWJUIBRHMBBTKR-UHFFFAOYSA-N	C9H7N	C1=CC=C2C=NC=CC2=C1	Isoquinolines and derivatives	120.0640813
Isoquinoline|C06323	152.0471493	-1	[M+Na]+	AWJUIBRHMBBTKR-UHFFFAOYSA-N	C9H7N	C1=CC=C2C=NC=CC2=C1	Isoquinolines and derivatives	131.0756372
Isoquinoline|C06323	147.0917493	-1	[M+NH4]+	AWJUIBRHMBBTKR-UHFFFAOYSA-N	C9H7N	C1=CC=C2C=NC=CC2=C1	Isoquinolines and derivatives	129.7276405
Isocarbostyril|C06324	146.0600639	-1	[M+H]+	VDBNYAPERZTOOF-UHFFFAOYSA-N	C9H7NO	C1=CC=C2C(=C1)C=CNC2=O	Isoquinolones and derivatives	128.4248892
Isocarbostyril|C06324	128.0494639	-1	[M+H-H2O]+	VDBNYAPERZTOOF-UHFFFAOYSA-N	C9H7NO	C1=CC=C2C(=C1)C=CNC2=O	Isoquinolones and derivatives	123.5740227
Isocarbostyril|C06324	168.0420639	-1	[M+Na]+	VDBNYAPERZTOOF-UHFFFAOYSA-N	C9H7NO	C1=CC=C2C(=C1)C=CNC2=O	Isoquinolones and derivatives	134.2610442
Isocarbostyril|C06324	163.0866639	-1	[M+NH4]+	VDBNYAPERZTOOF-UHFFFAOYSA-N	C9H7NO	C1=CC=C2C(=C1)C=CNC2=O	Isoquinolones and derivatives	132.9535925
2-Quinolinecarboxylic acid|C06325	174.0549785	-1	[M+H]+	LOAUVZALPPNFOQ-UHFFFAOYSA-N	C10H7NO2	C1=CC=C2C(=C1)C=CC(=N2)C(=O)O	Quinoline carboxylic acids	135.7654495
2-Quinolinecarboxylic acid|C06325	156.0443785	-1	[M+H-H2O]+	LOAUVZALPPNFOQ-UHFFFAOYSA-N	C10H7NO2	C1=CC=C2C(=C1)C=CC(=N2)C(=O)O	Quinoline carboxylic acids	131.1669512
2-Quinolinecarboxylic acid|C06325	196.0369785	-1	[M+Na]+	LOAUVZALPPNFOQ-UHFFFAOYSA-N	C10H7NO2	C1=CC=C2C(=C1)C=CC(=N2)C(=O)O	Quinoline carboxylic acids	141.2910135
2-Quinolinecarboxylic acid|C06325	191.0815785	-1	[M+NH4]+	LOAUVZALPPNFOQ-UHFFFAOYSA-N	C10H7NO2	C1=CC=C2C(=C1)C=CC(=N2)C(=O)O	Quinoline carboxylic acids	140.0538183
(2S)-2-{[1-(R)-Carboxyethyl]amino}pentanoate|C06326	190.1074081	-1	[M+H]+	AMDDRMIFTJHJGD-RITPCOANSA-N	C8H15NO4	CCC[C@@H](C(=O)O)N[C@H](C)C(=O)O	Alanine and derivatives	145.1358567
(2S)-2-{[1-(R)-Carboxyethyl]amino}pentanoate|C06326	172.0968081	-1	[M+H-H2O]+	AMDDRMIFTJHJGD-RITPCOANSA-N	C8H15NO4	CCC[C@@H](C(=O)O)N[C@H](C)C(=O)O	Alanine and derivatives	141.4621978
(2S)-2-{[1-(R)-Carboxyethyl]amino}pentanoate|C06326	212.0894081	-1	[M+Na]+	AMDDRMIFTJHJGD-RITPCOANSA-N	C8H15NO4	CCC[C@@H](C(=O)O)N[C@H](C)C(=O)O	Alanine and derivatives	149.5340835
(2S)-2-{[1-(R)-Carboxyethyl]amino}pentanoate|C06326	207.1340081	-1	[M+NH4]+	AMDDRMIFTJHJGD-RITPCOANSA-N	C8H15NO4	CCC[C@@H](C(=O)O)N[C@H](C)C(=O)O	Alanine and derivatives	148.5508668
Chelirubine|C06327	363.1101477	-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	183.825496
Chelirubine|C06327	345.0995477	-1	[M+H-H2O]+	RNSBFHHWMMKJAM-UHFFFAOYSA-N	C21H16NO5	C[N+]1=CC2=C3C(=CC(=C2C4=C1C5=CC6=C(C=C5C=C4)OCO6)OC)OCO3	Quaternary benzophenanthridine alkaloids	180.7003179
Chelirubine|C06327	385.0921477	-1	[M+Na]+	RNSBFHHWMMKJAM-UHFFFAOYSA-N	C21H16NO5	C[N+]1=CC2=C3C(=CC(=C2C4=C1C5=CC6=C(C=C5C=C4)OCO6)OC)OCO3	Quaternary benzophenanthridine alkaloids	187.5473733
Chelirubine|C06327	380.1367477	-1	[M+NH4]+	RNSBFHHWMMKJAM-UHFFFAOYSA-N	C21H16NO5	C[N+]1=CC2=C3C(=CC(=C2C4=C1C5=CC6=C(C=C5C=C4)OCO6)OC)OCO3	Quaternary benzophenanthridine alkaloids	186.7172663
6-Chlorobenzene-1,2,4-triol|C06328	161.0000217	-1	[M+H]+	GVZRJQSQNLOFNR-UHFFFAOYSA-N	C6H5ClO3	C1=C(C=C(C(=C1O)O)Cl)O	Hydroxyquinols and derivatives	132.6951378
6-Chlorobenzene-1,2,4-triol|C06328	142.9894217	-1	[M+H-H2O]+	GVZRJQSQNLOFNR-UHFFFAOYSA-N	C6H5ClO3	C1=C(C=C(C(=C1O)O)Cl)O	Hydroxyquinols and derivatives	128.1708713
6-Chlorobenzene-1,2,4-triol|C06328	182.9820217	-1	[M+Na]+	GVZRJQSQNLOFNR-UHFFFAOYSA-N	C6H5ClO3	C1=C(C=C(C(=C1O)O)Cl)O	Hydroxyquinols and derivatives	138.1309822
6-Chlorobenzene-1,2,4-triol|C06328	178.0266217	-1	[M+NH4]+	GVZRJQSQNLOFNR-UHFFFAOYSA-N	C6H5ClO3	C1=C(C=C(C(=C1O)O)Cl)O	Hydroxyquinols and derivatives	136.9139278
2-Chloromaleylacetate|C06329	192.989851	-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	139.740492
2-Chloromaleylacetate|C06329	174.979251	-1	[M+H-H2O]+	QOHGUQUQCPIROQ-DAFODLJHSA-N	C6H5ClO5	C(C(=O)/C=C(\C(=O)O)/Cl)C(=O)O	Medium-chain keto acids and derivatives	135.9283275
2-Chloromaleylacetate|C06329	214.971851	-1	[M+Na]+	QOHGUQUQCPIROQ-DAFODLJHSA-N	C6H5ClO5	C(C(=O)/C=C(\C(=O)O)/Cl)C(=O)O	Medium-chain keto acids and derivatives	144.3078725
2-Chloromaleylacetate|C06329	210.016451	-1	[M+NH4]+	QOHGUQUQCPIROQ-DAFODLJHSA-N	C6H5ClO5	C(C(=O)/C=C(\C(=O)O)/Cl)C(=O)O	Medium-chain keto acids and derivatives	143.2865161
Quinoline-3,4-diol|C06330	162.0549785	-1	[M+H]+	BHTNYVRPYQQOMJ-UHFFFAOYSA-N	C9H7NO2	C1=CC=C2C(=C1)C(=O)C(=CN2)O	Hydroxyquinolones	132.7073946
Quinoline-3,4-diol|C06330	144.0443785	-1	[M+H-H2O]+	BHTNYVRPYQQOMJ-UHFFFAOYSA-N	C9H7NO2	C1=CC=C2C(=C1)C(=O)C(=CN2)O	Hydroxyquinolones	127.9829645
Quinoline-3,4-diol|C06330	184.0369785	-1	[M+Na]+	BHTNYVRPYQQOMJ-UHFFFAOYSA-N	C9H7NO2	C1=CC=C2C(=C1)C(=O)C(=CN2)O	Hydroxyquinolones	138.3876868
Quinoline-3,4-diol|C06330	179.0815785	-1	[M+NH4]+	BHTNYVRPYQQOMJ-UHFFFAOYSA-N	C9H7NO2	C1=CC=C2C(=C1)C(=O)C(=CN2)O	Hydroxyquinolones	137.115516
2-Methylquinoline-3,4-diol|C06331	176.0706286	-1	[M+H]+	FSCXZVPPDJYLDD-UHFFFAOYSA-N	C10H9NO2	CC1=C(C(=O)C2=CC=CC=C2N1)O	Hydroxyquinolones	135.3135672
2-Methylquinoline-3,4-diol|C06331	158.0600286	-1	[M+H-H2O]+	FSCXZVPPDJYLDD-UHFFFAOYSA-N	C10H9NO2	CC1=C(C(=O)C2=CC=CC=C2N1)O	Hydroxyquinolones	130.6877673
2-Methylquinoline-3,4-diol|C06331	198.0526286	-1	[M+Na]+	FSCXZVPPDJYLDD-UHFFFAOYSA-N	C10H9NO2	CC1=C(C(=O)C2=CC=CC=C2N1)O	Hydroxyquinolones	140.8724788
2-Methylquinoline-3,4-diol|C06331	193.0972286	-1	[M+NH4]+	FSCXZVPPDJYLDD-UHFFFAOYSA-N	C10H9NO2	CC1=C(C(=O)C2=CC=CC=C2N1)O	Hydroxyquinolones	139.6277638
N-Acetylanthranilate|C06332	180.0655432	-1	[M+H]+	QSACCXVHEVWNMX-UHFFFAOYSA-N	C9H9NO3	CC(=O)NC1=CC=CC=C1C(=O)O	Benzoic acids	138.3945554
N-Acetylanthranilate|C06332	162.0549432	-1	[M+H-H2O]+	QSACCXVHEVWNMX-UHFFFAOYSA-N	C9H9NO3	CC(=O)NC1=CC=CC=C1C(=O)O	Benzoic acids	134.140015
N-Acetylanthranilate|C06332	202.0475432	-1	[M+Na]+	QSACCXVHEVWNMX-UHFFFAOYSA-N	C9H9NO3	CC(=O)NC1=CC=CC=C1C(=O)O	Benzoic acids	143.4999926
N-Acetylanthranilate|C06332	197.0921432	-1	[M+NH4]+	QSACCXVHEVWNMX-UHFFFAOYSA-N	C9H9NO3	CC(=O)NC1=CC=CC=C1C(=O)O	Benzoic acids	142.3575305
2-Aminobenzenesulfonate|C06333	174.0219641	-1	[M+H]+	ZMCHBSMFKQYNKA-UHFFFAOYSA-N	C6H7NO3S	C1=CC=C(C(=C1)N)S(=O)(=O)O	Benzenesulfonic acids and derivatives	137.9381733
2-Aminobenzenesulfonate|C06333	156.0113641	-1	[M+H-H2O]+	ZMCHBSMFKQYNKA-UHFFFAOYSA-N	C6H7NO3S	C1=CC=C(C(=C1)N)S(=O)(=O)O	Benzenesulfonic acids and derivatives	133.5708249
2-Aminobenzenesulfonate|C06333	196.0039641	-1	[M+Na]+	ZMCHBSMFKQYNKA-UHFFFAOYSA-N	C6H7NO3S	C1=CC=C(C(=C1)N)S(=O)(=O)O	Benzenesulfonic acids and derivatives	143.1813545
2-Aminobenzenesulfonate|C06333	191.0485641	-1	[M+NH4]+	ZMCHBSMFKQYNKA-UHFFFAOYSA-N	C6H7NO3S	C1=CC=C(C(=C1)N)S(=O)(=O)O	Benzenesulfonic acids and derivatives	142.0078379
Metanilic acid|C06334	174.0219641	-1	[M+H]+	ZAJAQTYSTDTMCU-UHFFFAOYSA-N	C6H7NO3S	C1=CC(=CC(=C1)S(=O)(=O)O)N	Benzenesulfonic acids and derivatives	137.7751455
Metanilic acid|C06334	156.0113641	-1	[M+H-H2O]+	ZAJAQTYSTDTMCU-UHFFFAOYSA-N	C6H7NO3S	C1=CC(=CC(=C1)S(=O)(=O)O)N	Benzenesulfonic acids and derivatives	133.4092334
Metanilic acid|C06334	196.0039641	-1	[M+Na]+	ZAJAQTYSTDTMCU-UHFFFAOYSA-N	C6H7NO3S	C1=CC(=CC(=C1)S(=O)(=O)O)N	Benzenesulfonic acids and derivatives	143.0165939
Metanilic acid|C06334	191.0485641	-1	[M+NH4]+	ZAJAQTYSTDTMCU-UHFFFAOYSA-N	C6H7NO3S	C1=CC(=CC(=C1)S(=O)(=O)O)N	Benzenesulfonic acids and derivatives	141.8434659
4-Aminobenzenesulfonate|C06335	174.0219641	-1	[M+H]+	HVBSAKJJOYLTQU-UHFFFAOYSA-N	C6H7NO3S	C1=CC(=CC=C1N)S(=O)(=O)O	Benzenesulfonic acids and derivatives	137.9564573
4-Aminobenzenesulfonate|C06335	156.0113641	-1	[M+H-H2O]+	HVBSAKJJOYLTQU-UHFFFAOYSA-N	C6H7NO3S	C1=CC(=CC=C1N)S(=O)(=O)O	Benzenesulfonic acids and derivatives	133.6087246
4-Aminobenzenesulfonate|C06335	196.0039641	-1	[M+Na]+	HVBSAKJJOYLTQU-UHFFFAOYSA-N	C6H7NO3S	C1=CC(=CC=C1N)S(=O)(=O)O	Benzenesulfonic acids and derivatives	143.1756622
4-Aminobenzenesulfonate|C06335	191.0485641	-1	[M+NH4]+	HVBSAKJJOYLTQU-UHFFFAOYSA-N	C6H7NO3S	C1=CC(=CC=C1N)S(=O)(=O)O	Benzenesulfonic acids and derivatives	142.0075535
3-Sulfocatechol|C06336	191.0008943	-1	[M+H]+	VZYDKJOUEPFKMW-UHFFFAOYSA-N	C6H6O5S	C1=CC(=C(C(=C1)S(=O)(=O)O)O)O	Benzenesulfonic acids and derivatives	140.8088844
3-Sulfocatechol|C06336	172.9902943	-1	[M+H-H2O]+	VZYDKJOUEPFKMW-UHFFFAOYSA-N	C6H6O5S	C1=CC(=C(C(=C1)S(=O)(=O)O)O)O	Benzenesulfonic acids and derivatives	136.5686235
3-Sulfocatechol|C06336	212.9828943	-1	[M+Na]+	VZYDKJOUEPFKMW-UHFFFAOYSA-N	C6H6O5S	C1=CC(=C(C(=C1)S(=O)(=O)O)O)O	Benzenesulfonic acids and derivatives	145.8959049
3-Sulfocatechol|C06336	208.0274943	-1	[M+NH4]+	VZYDKJOUEPFKMW-UHFFFAOYSA-N	C6H6O5S	C1=CC(=C(C(=C1)S(=O)(=O)O)O)O	Benzenesulfonic acids and derivatives	144.7576885
Terephthalate|C06337	167.0339087	-1	[M+H]+	KKEYFWRCBNTPAC-UHFFFAOYSA-N	C8H6O4	C1=CC(=CC=C1C(=O)O)C(=O)O	P-phthalic acid and derivatives	134.7762989
Terephthalate|C06337	149.0233087	-1	[M+H-H2O]+	KKEYFWRCBNTPAC-UHFFFAOYSA-N	C8H6O4	C1=CC(=CC=C1C(=O)O)C(=O)O	P-phthalic acid and derivatives	130.3624901
Terephthalate|C06337	189.0159087	-1	[M+Na]+	KKEYFWRCBNTPAC-UHFFFAOYSA-N	C8H6O4	C1=CC(=CC=C1C(=O)O)C(=O)O	P-phthalic acid and derivatives	140.0769011
Terephthalate|C06337	184.0605087	-1	[M+NH4]+	KKEYFWRCBNTPAC-UHFFFAOYSA-N	C8H6O4	C1=CC(=CC=C1C(=O)O)C(=O)O	P-phthalic acid and derivatives	138.8903726
Quinolin-2-ol|C06338	146.0600639	-1	[M+H]+	LISFMEBWQUVKPJ-UHFFFAOYSA-N	C9H7NO	C1=CC=C2C(=C1)C=CC(=O)N2	Hydroquinolones	128.250881
Quinolin-2-ol|C06338	128.0494639	-1	[M+H-H2O]+	LISFMEBWQUVKPJ-UHFFFAOYSA-N	C9H7NO	C1=CC=C2C(=C1)C=CC(=O)N2	Hydroquinolones	123.3690659
Quinolin-2-ol|C06338	168.0420639	-1	[M+Na]+	LISFMEBWQUVKPJ-UHFFFAOYSA-N	C9H7NO	C1=CC=C2C(=C1)C=CC(=O)N2	Hydroquinolones	134.1248223
Quinolin-2-ol|C06338	163.0866639	-1	[M+NH4]+	LISFMEBWQUVKPJ-UHFFFAOYSA-N	C9H7NO	C1=CC=C2C(=C1)C=CC(=O)N2	Hydroquinolones	132.8088517
2,5,6-Trihydroxy-5,6-dihydroquinoline|C06339	180.0655432	-1	[M+H]+	HPQLNKXDNOVXAK-UHFFFAOYSA-N	C9H9NO3	C1=CC2=C(C=CC(=O)N2)C(C1O)O	Hydroxyquinolones	140.0334706
2,5,6-Trihydroxy-5,6-dihydroquinoline|C06339	162.0549432	-1	[M+H-H2O]+	HPQLNKXDNOVXAK-UHFFFAOYSA-N	C9H9NO3	C1=CC2=C(C=CC(=O)N2)C(C1O)O	Hydroxyquinolones	135.5628921
2,5,6-Trihydroxy-5,6-dihydroquinoline|C06339	202.0475432	-1	[M+Na]+	HPQLNKXDNOVXAK-UHFFFAOYSA-N	C9H9NO3	C1=CC2=C(C=CC(=O)N2)C(C1O)O	Hydroxyquinolones	145.4021694
2,5,6-Trihydroxy-5,6-dihydroquinoline|C06339	197.0921432	-1	[M+NH4]+	HPQLNKXDNOVXAK-UHFFFAOYSA-N	C9H9NO3	C1=CC2=C(C=CC(=O)N2)C(C1O)O	Hydroxyquinolones	144.2004043
7alpha,27-Dihydroxycholesterol|C06341	419.3519957	-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	208.9250918
7alpha,27-Dihydroxycholesterol|C06341	401.3413957	-1	[M+H-H2O]+	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	206.9426237
7alpha,27-Dihydroxycholesterol|C06341	441.3339957	-1	[M+Na]+	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	211.2640234
7alpha,27-Dihydroxycholesterol|C06341	436.3785957	-1	[M+NH4]+	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	210.7445213
Quinolin-2,8-diol|C06342	162.0549785	-1	[M+H]+	ZXZKYYHTWHJHFT-UHFFFAOYSA-N	C9H7NO2	C1=CC2=C(C(=C1)O)NC(=O)C=C2	Quinolones and derivatives	132.4978291
Quinolin-2,8-diol|C06342	144.0443785	-1	[M+H-H2O]+	ZXZKYYHTWHJHFT-UHFFFAOYSA-N	C9H7NO2	C1=CC2=C(C(=C1)O)NC(=O)C=C2	Quinolones and derivatives	127.7723094
Quinolin-2,8-diol|C06342	184.0369785	-1	[M+Na]+	ZXZKYYHTWHJHFT-UHFFFAOYSA-N	C9H7NO2	C1=CC2=C(C(=C1)O)NC(=O)C=C2	Quinolones and derivatives	138.1794644
Quinolin-2,8-diol|C06342	179.0815785	-1	[M+NH4]+	ZXZKYYHTWHJHFT-UHFFFAOYSA-N	C9H7NO2	C1=CC2=C(C(=C1)O)NC(=O)C=C2	Quinolones and derivatives	136.9069895
4-Hydroxyquinoline|C06343	146.0600639	-1	[M+H]+	PMZDQRJGMBOQBF-UHFFFAOYSA-N	C9H7NO	C1=CC=C2C(=C1)C(=O)C=CN2	Hydroquinolones	127.9730936
4-Hydroxyquinoline|C06343	128.0494639	-1	[M+H-H2O]+	PMZDQRJGMBOQBF-UHFFFAOYSA-N	C9H7NO	C1=CC=C2C(=C1)C(=O)C=CN2	Hydroquinolones	123.0737589
4-Hydroxyquinoline|C06343	168.0420639	-1	[M+Na]+	PMZDQRJGMBOQBF-UHFFFAOYSA-N	C9H7NO	C1=CC=C2C(=C1)C(=O)C=CN2	Hydroquinolones	133.8684991
4-Hydroxyquinoline|C06343	163.0866639	-1	[M+NH4]+	PMZDQRJGMBOQBF-UHFFFAOYSA-N	C9H7NO	C1=CC=C2C(=C1)C(=O)C=CN2	Hydroquinolones	132.5476824
3-Methyl-quinolin-2,8-diol|C06344	176.0706286	-1	[M+H]+	GODHBZSNKYNBID-UHFFFAOYSA-N	C10H9NO2	CC1=CC2=C(C(=CC=C2)O)NC1=O	Hydroxyquinolones	135.1482803
3-Methyl-quinolin-2,8-diol|C06344	158.0600286	-1	[M+H-H2O]+	GODHBZSNKYNBID-UHFFFAOYSA-N	C10H9NO2	CC1=CC2=C(C(=CC=C2)O)NC1=O	Hydroxyquinolones	130.5600774
3-Methyl-quinolin-2,8-diol|C06344	198.0526286	-1	[M+Na]+	GODHBZSNKYNBID-UHFFFAOYSA-N	C10H9NO2	CC1=CC2=C(C(=CC=C2)O)NC1=O	Hydroxyquinolones	140.6612645
3-Methyl-quinolin-2,8-diol|C06344	193.0972286	-1	[M+NH4]+	GODHBZSNKYNBID-UHFFFAOYSA-N	C10H9NO2	CC1=CC2=C(C(=CC=C2)O)NC1=O	Hydroxyquinolones	139.4269061
3-Methyl-quinolin-2-ol|C06345	160.075714	-1	[M+H]+	POYSUXIHCXBJPN-UHFFFAOYSA-N	C10H9NO	CC1=CC2=CC=CC=C2NC1=O	Hydroquinolones	130.6124857
3-Methyl-quinolin-2-ol|C06345	142.065114	-1	[M+H-H2O]+	POYSUXIHCXBJPN-UHFFFAOYSA-N	C10H9NO	CC1=CC2=CC=CC=C2NC1=O	Hydroquinolones	125.8638159
3-Methyl-quinolin-2-ol|C06345	182.057714	-1	[M+Na]+	POYSUXIHCXBJPN-UHFFFAOYSA-N	C10H9NO	CC1=CC2=CC=CC=C2NC1=O	Hydroquinolones	136.3227242
3-Methyl-quinolin-2-ol|C06345	177.102314	-1	[M+NH4]+	POYSUXIHCXBJPN-UHFFFAOYSA-N	C10H9NO	CC1=CC2=CC=CC=C2NC1=O	Hydroquinolones	135.0437683
Benzophenone|C06354	183.080465	-1	[M+H]+	RWCCWEUUXYIKHB-UHFFFAOYSA-N	C13H10O	C1=CC=C(C=C1)C(=O)C2=CC=CC=C2	Benzophenones	138.3359843
Benzophenone|C06354	165.069865	-1	[M+H-H2O]+	RWCCWEUUXYIKHB-UHFFFAOYSA-N	C13H10O	C1=CC=C(C=C1)C(=O)C2=CC=CC=C2	Benzophenones	133.710214
Benzophenone|C06354	205.062465	-1	[M+Na]+	RWCCWEUUXYIKHB-UHFFFAOYSA-N	C13H10O	C1=CC=C(C=C1)C(=O)C2=CC=CC=C2	Benzophenones	143.8946404
Benzophenone|C06354	200.107065	-1	[M+NH4]+	RWCCWEUUXYIKHB-UHFFFAOYSA-N	C13H10O	C1=CC=C(C=C1)C(=O)C2=CC=CC=C2	Benzophenones	142.6500035
2,3',4,6-Tetrahydroxybenzophenone|C06355	247.0601235	-1	[M+H]+	QWRYPHZJTWQLFX-UHFFFAOYSA-N	C13H10O5	C1=CC(=CC(=C1)O)C(=O)C2=C(C=C(C=C2O)O)O	Benzophenones	154.7666692
2,3',4,6-Tetrahydroxybenzophenone|C06355	229.0495235	-1	[M+H-H2O]+	QWRYPHZJTWQLFX-UHFFFAOYSA-N	C13H10O5	C1=CC(=CC(=C1)O)C(=O)C2=C(C=C(C=C2O)O)O	Benzophenones	150.7255445
2,3',4,6-Tetrahydroxybenzophenone|C06355	269.0421235	-1	[M+Na]+	QWRYPHZJTWQLFX-UHFFFAOYSA-N	C13H10O5	C1=CC(=CC(=C1)O)C(=O)C2=C(C=C(C=C2O)O)O	Benzophenones	159.6074235
2,3',4,6-Tetrahydroxybenzophenone|C06355	264.0867235	-1	[M+NH4]+	QWRYPHZJTWQLFX-UHFFFAOYSA-N	C13H10O5	C1=CC(=CC(=C1)O)C(=O)C2=C(C=C(C=C2O)O)O	Benzophenones	158.5250232
2,4,6-Trihydroxybenzophenone|C06356	231.0652089	-1	[M+H]+	CPEXFJVZFNYXGU-UHFFFAOYSA-N	C13H10O4	C1=CC=C(C=C1)C(=O)C2=C(C=C(C=C2O)O)O	Benzophenones	151.1021214
2,4,6-Trihydroxybenzophenone|C06356	213.0546089	-1	[M+H-H2O]+	CPEXFJVZFNYXGU-UHFFFAOYSA-N	C13H10O4	C1=CC=C(C=C1)C(=O)C2=C(C=C(C=C2O)O)O	Benzophenones	146.9246024
2,4,6-Trihydroxybenzophenone|C06356	253.0472089	-1	[M+Na]+	CPEXFJVZFNYXGU-UHFFFAOYSA-N	C13H10O4	C1=CC=C(C=C1)C(=O)C2=C(C=C(C=C2O)O)O	Benzophenones	156.1101994
2,4,6-Trihydroxybenzophenone|C06356	248.0918089	-1	[M+NH4]+	CPEXFJVZFNYXGU-UHFFFAOYSA-N	C13H10O4	C1=CC=C(C=C1)C(=O)C2=C(C=C(C=C2O)O)O	Benzophenones	154.9900013
Methyl cinnamate|C06358	163.0753796	-1	[M+H]+	CCRCUPLGCSFEDV-BQYQJAHWSA-N	C10H10O2	COC(=O)/C=C/C1=CC=CC=C1	Cinnamic acid esters	133.8035714
Methyl cinnamate|C06358	145.0647796	-1	[M+H-H2O]+	CCRCUPLGCSFEDV-BQYQJAHWSA-N	C10H10O2	COC(=O)/C=C/C1=CC=CC=C1	Cinnamic acid esters	129.3235201
Methyl cinnamate|C06358	185.0573796	-1	[M+Na]+	CCRCUPLGCSFEDV-BQYQJAHWSA-N	C10H10O2	COC(=O)/C=C/C1=CC=CC=C1	Cinnamic acid esters	139.1854608
Methyl cinnamate|C06358	180.1019796	-1	[M+NH4]+	CCRCUPLGCSFEDV-BQYQJAHWSA-N	C10H10O2	COC(=O)/C=C/C1=CC=CC=C1	Cinnamic acid esters	137.9805671
Ethyl cinnamate|C06359	177.0910297	-1	[M+H]+	KBEBGUQPQBELIU-CMDGGOBGSA-N	C11H12O2	CCOC(=O)/C=C/C1=CC=CC=C1	Cinnamic acid esters	137.4452763
Ethyl cinnamate|C06359	159.0804297	-1	[M+H-H2O]+	KBEBGUQPQBELIU-CMDGGOBGSA-N	C11H12O2	CCOC(=O)/C=C/C1=CC=CC=C1	Cinnamic acid esters	133.1266345
Ethyl cinnamate|C06359	199.0730297	-1	[M+Na]+	KBEBGUQPQBELIU-CMDGGOBGSA-N	C11H12O2	CCOC(=O)/C=C/C1=CC=CC=C1	Cinnamic acid esters	142.6293261
Ethyl cinnamate|C06359	194.1176297	-1	[M+NH4]+	KBEBGUQPQBELIU-CMDGGOBGSA-N	C11H12O2	CCOC(=O)/C=C/C1=CC=CC=C1	Cinnamic acid esters	141.4691075
Propyl cinnamate|C06360	191.1066798	-1	[M+H]+	OLLPXZHNCXACMM-CMDGGOBGSA-N	C12H14O2	CCCOC(=O)/C=C/C1=CC=CC=C1	Cinnamic acid esters	142.3426522
Propyl cinnamate|C06360	173.0960798	-1	[M+H-H2O]+	OLLPXZHNCXACMM-CMDGGOBGSA-N	C12H14O2	CCCOC(=O)/C=C/C1=CC=CC=C1	Cinnamic acid esters	138.2240128
Propyl cinnamate|C06360	213.0886798	-1	[M+Na]+	OLLPXZHNCXACMM-CMDGGOBGSA-N	C12H14O2	CCCOC(=O)/C=C/C1=CC=CC=C1	Cinnamic acid esters	147.2818008
Propyl cinnamate|C06360	208.1332798	-1	[M+NH4]+	OLLPXZHNCXACMM-CMDGGOBGSA-N	C12H14O2	CCCOC(=O)/C=C/C1=CC=CC=C1	Cinnamic acid esters	146.1768618
sym-Homospermidine|C06366	160.1808478	-1	[M+H]+	UODZHRGDSPLRMD-UHFFFAOYSA-N	C8H21N3	C(CCNCCCCN)CN	Dialkylamines	135.5676531
sym-Homospermidine|C06366	142.1702478	-1	[M+H-H2O]+	UODZHRGDSPLRMD-UHFFFAOYSA-N	C8H21N3	C(CCNCCCCN)CN	Dialkylamines	131.8984752
sym-Homospermidine|C06366	182.1628478	-1	[M+Na]+	UODZHRGDSPLRMD-UHFFFAOYSA-N	C8H21N3	C(CCNCCCCN)CN	Dialkylamines	139.9631051
sym-Homospermidine|C06366	177.2074478	-1	[M+NH4]+	UODZHRGDSPLRMD-UHFFFAOYSA-N	C8H21N3	C(CCNCCCCN)CN	Dialkylamines	138.9802576
1-Carboxyvinyl carboxyphosphonate|C06367	196.9845892	-1	[M+H]+	LPUFGTSGSICQBX-UHFFFAOYSA-N	C4H5O7P	C=C(C(=O)O)OP(=O)(C(=O)O)O	Organic phosphonic acids	141.9741473
1-Carboxyvinyl carboxyphosphonate|C06367	178.9739892	-1	[M+H-H2O]+	LPUFGTSGSICQBX-UHFFFAOYSA-N	C4H5O7P	C=C(C(=O)O)OP(=O)(C(=O)O)O	Organic phosphonic acids	138.2613432
1-Carboxyvinyl carboxyphosphonate|C06367	218.9665892	-1	[M+Na]+	LPUFGTSGSICQBX-UHFFFAOYSA-N	C4H5O7P	C=C(C(=O)O)OP(=O)(C(=O)O)O	Organic phosphonic acids	146.4198891
1-Carboxyvinyl carboxyphosphonate|C06367	214.0111892	-1	[M+NH4]+	LPUFGTSGSICQBX-UHFFFAOYSA-N	C4H5O7P	C=C(C(=O)O)OP(=O)(C(=O)O)O	Organic phosphonic acids	145.425987
3-(Hydrohydroxyphosphoryl)pyruvate|C06368	151.9869349	-1	[M+H]+	HCCCKZAEYPSHLD-UHFFFAOYSA-O	C3H4O5P	C(C(=O)C(=O)O)[P+](=O)O	Alpha-keto acids and derivatives	129.5936604
3-(Hydrohydroxyphosphoryl)pyruvate|C06368	133.9763349	-1	[M+H-H2O]+	HCCCKZAEYPSHLD-UHFFFAOYSA-O	C3H4O5P	C(C(=O)C(=O)O)[P+](=O)O	Alpha-keto acids and derivatives	125.6475313
3-(Hydrohydroxyphosphoryl)pyruvate|C06368	173.9689349	-1	[M+Na]+	HCCCKZAEYPSHLD-UHFFFAOYSA-O	C3H4O5P	C(C(=O)C(=O)O)[P+](=O)O	Alpha-keto acids and derivatives	134.3278185
3-(Hydrohydroxyphosphoryl)pyruvate|C06368	169.0135349	-1	[M+NH4]+	HCCCKZAEYPSHLD-UHFFFAOYSA-O	C3H4O5P	C(C(=O)C(=O)O)[P+](=O)O	Alpha-keto acids and derivatives	133.2685571
2-Deoxy-D-glucose 6-phosphate|C06369	245.0421041	-1	[M+H]+	UQJFZAAGZAYVKZ-CERMHHMHSA-N	C6H13O8P	C1[C@H]([C@@H]([C@H](OC1O)COP(=O)(O)O)O)O	Hexose phosphates	153.2052649
2-Deoxy-D-glucose 6-phosphate|C06369	227.0315041	-1	[M+H-H2O]+	UQJFZAAGZAYVKZ-CERMHHMHSA-N	C6H13O8P	C1[C@H]([C@@H]([C@H](OC1O)COP(=O)(O)O)O)O	Hexose phosphates	149.4423891
2-Deoxy-D-glucose 6-phosphate|C06369	267.0241041	-1	[M+Na]+	UQJFZAAGZAYVKZ-CERMHHMHSA-N	C6H13O8P	C1[C@H]([C@@H]([C@H](OC1O)COP(=O)(O)O)O)O	Hexose phosphates	157.7067411
2-Deoxy-D-glucose 6-phosphate|C06369	262.0687041	-1	[M+NH4]+	UQJFZAAGZAYVKZ-CERMHHMHSA-N	C6H13O8P	C1[C@H]([C@@H]([C@H](OC1O)COP(=O)(O)O)O)O	Hexose phosphates	156.7007879
Lacto-N-tetraose|C06371	708.2557078	-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	245.1075038
Lacto-N-tetraose|C06371	690.2451078	-1	[M+H-H2O]+	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	244.7597107
Lacto-N-tetraose|C06371	730.2377078	-1	[M+Na]+	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	245.4549309
Lacto-N-tetraose|C06371	725.2823078	-1	[M+NH4]+	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	245.3839789
Lacto-N-biose|C06372	384.1500608	-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	186.4839284
Lacto-N-biose|C06372	366.1394608	-1	[M+H-H2O]+	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	183.8839404
Lacto-N-biose|C06372	406.1320608	-1	[M+Na]+	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	189.5632956
Lacto-N-biose|C06372	401.1766608	-1	[M+NH4]+	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	188.8781633
Methylenediurea|C06381	133.0720256	-1	[M+H]+	KQVLODRFGIKJHZ-UHFFFAOYSA-N	C3H8N4O2	C(NC(=O)N)NC(=O)N	Ureas	131.8543297
Methylenediurea|C06381	115.0614256	-1	[M+H-H2O]+	KQVLODRFGIKJHZ-UHFFFAOYSA-N	C3H8N4O2	C(NC(=O)N)NC(=O)N	Ureas	127.8943934
Methylenediurea|C06381	155.0540256	-1	[M+Na]+	KQVLODRFGIKJHZ-UHFFFAOYSA-N	C3H8N4O2	C(NC(=O)N)NC(=O)N	Ureas	136.6064874
Methylenediurea|C06381	150.0986256	-1	[M+NH4]+	KQVLODRFGIKJHZ-UHFFFAOYSA-N	C3H8N4O2	C(NC(=O)N)NC(=O)N	Ureas	135.5430598
N-(Carboxyaminomethyl)urea|C06382	134.0560411	-1	[M+H]+	HEQOQFYJHRGZCD-UHFFFAOYSA-N	C3H7N3O3	C(NC(=O)N)NC(=O)O	Ureas	132.1024181
N-(Carboxyaminomethyl)urea|C06382	116.0454411	-1	[M+H-H2O]+	HEQOQFYJHRGZCD-UHFFFAOYSA-N	C3H7N3O3	C(NC(=O)N)NC(=O)O	Ureas	128.1411696
N-(Carboxyaminomethyl)urea|C06382	156.0380411	-1	[M+Na]+	HEQOQFYJHRGZCD-UHFFFAOYSA-N	C3H7N3O3	C(NC(=O)N)NC(=O)O	Ureas	136.8561153
N-(Carboxyaminomethyl)urea|C06382	151.0826411	-1	[M+NH4]+	HEQOQFYJHRGZCD-UHFFFAOYSA-N	C3H7N3O3	C(NC(=O)N)NC(=O)O	Ureas	135.7923467
N-(Aminomethyl)urea|C06383	90.0662119	-1	[M+H]+	CKLDBLDTILPFHV-UHFFFAOYSA-N	C2H7N3O	C(N)NC(=O)N	Ureas	125.9088201
N-(Aminomethyl)urea|C06383	72.0556119	-1	[M+H-H2O]+	CKLDBLDTILPFHV-UHFFFAOYSA-N	C2H7N3O	C(N)NC(=O)N	Ureas	121.6443941
N-(Aminomethyl)urea|C06383	112.0482119	-1	[M+Na]+	CKLDBLDTILPFHV-UHFFFAOYSA-N	C2H7N3O	C(N)NC(=O)N	Ureas	131.0366626
N-(Aminomethyl)urea|C06383	107.0928119	-1	[M+NH4]+	CKLDBLDTILPFHV-UHFFFAOYSA-N	C2H7N3O	C(N)NC(=O)N	Ureas	129.8881645
N-(Hydroxymethyl)urea|C06384	91.05022748	-1	[M+H]+	VGGLHLAESQEWCR-UHFFFAOYSA-N	C2H6N2O2	C(NC(=O)N)O	Isoureas	126.1937564
N-(Hydroxymethyl)urea|C06384	73.03962748	-1	[M+H-H2O]+	VGGLHLAESQEWCR-UHFFFAOYSA-N	C2H6N2O2	C(NC(=O)N)O	Isoureas	121.9239165
N-(Hydroxymethyl)urea|C06384	113.0322275	-1	[M+Na]+	VGGLHLAESQEWCR-UHFFFAOYSA-N	C2H6N2O2	C(NC(=O)N)O	Isoureas	131.3281691
N-(Hydroxymethyl)urea|C06384	108.0768275	-1	[M+NH4]+	VGGLHLAESQEWCR-UHFFFAOYSA-N	C2H6N2O2	C(NC(=O)N)O	Isoureas	130.1781934
Dimethylenetriurea|C06385	205.1043883	-1	[M+H]+	OKNSZPQWMKXIEO-UHFFFAOYSA-N	C5H12N6O3	C(NC(=O)N)NC(=O)NCNC(=O)N	Oligourea amides	144.2946349
Dimethylenetriurea|C06385	187.0937883	-1	[M+H-H2O]+	OKNSZPQWMKXIEO-UHFFFAOYSA-N	C5H12N6O3	C(NC(=O)N)NC(=O)NCNC(=O)N	Oligourea amides	140.8885417
Dimethylenetriurea|C06385	227.0863883	-1	[M+Na]+	OKNSZPQWMKXIEO-UHFFFAOYSA-N	C5H12N6O3	C(NC(=O)N)NC(=O)NCNC(=O)N	Oligourea amides	148.3664022
Dimethylenetriurea|C06385	222.1309883	-1	[M+NH4]+	OKNSZPQWMKXIEO-UHFFFAOYSA-N	C5H12N6O3	C(NC(=O)N)NC(=O)NCNC(=O)N	Oligourea amides	147.4567632
Trimethylenetetraurea|C06386	277.1367511	-1	[M+H]+	NORSOBXRJTUXCY-UHFFFAOYSA-N	C7H16N8O4	C(NC(=O)N)NC(=O)NCNC(=O)NCNC(=O)N	Oligourea amides	157.9926454
Trimethylenetetraurea|C06386	259.1261511	-1	[M+H-H2O]+	NORSOBXRJTUXCY-UHFFFAOYSA-N	C7H16N8O4	C(NC(=O)N)NC(=O)NCNC(=O)NCNC(=O)N	Oligourea amides	155.1318623
Trimethylenetetraurea|C06386	299.1187511	-1	[M+Na]+	NORSOBXRJTUXCY-UHFFFAOYSA-N	C7H16N8O4	C(NC(=O)N)NC(=O)NCNC(=O)NCNC(=O)N	Oligourea amides	161.3965437
Trimethylenetetraurea|C06386	294.1633511	-1	[M+NH4]+	NORSOBXRJTUXCY-UHFFFAOYSA-N	C7H16N8O4	C(NC(=O)N)NC(=O)NCNC(=O)NCNC(=O)N	Oligourea amides	160.6376684
4-Chlorobenzoyl-CoA|C06387	906.1097517	-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	259.8145457
4-Chlorobenzoyl-CoA|C06387	888.0991517	-1	[M+H-H2O]+	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	260.3142942
4-Chlorobenzoyl-CoA|C06387	928.0917517	-1	[M+Na]+	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	259.1428621
4-Chlorobenzoyl-CoA|C06387	923.1363517	-1	[M+NH4]+	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	259.3001568
16-alpha-Hydroxypregnenolone|C06390	333.2424451	-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	185.3629231
16-alpha-Hydroxypregnenolone|C06390	315.2318451	-1	[M+H-H2O]+	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	182.5520674
16-alpha-Hydroxypregnenolone|C06390	355.2244451	-1	[M+Na]+	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	188.7048844
16-alpha-Hydroxypregnenolone|C06390	350.2690451	-1	[M+NH4]+	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	187.9600611
Algestone|C06391	347.2217097	-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	186.1795204
Algestone|C06391	329.2111097	-1	[M+H-H2O]+	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	183.4274553
Algestone|C06391	369.2037097	-1	[M+Na]+	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	189.449456
Algestone|C06391	364.2483097	-1	[M+NH4]+	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	188.7208933
16,17-Didehydropregnenolone|C06392	315.2318804	-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	181.1206906
16,17-Didehydropregnenolone|C06392	297.2212804	-1	[M+H-H2O]+	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	178.1206776
16,17-Didehydropregnenolone|C06392	337.2138804	-1	[M+Na]+	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	184.6939999
16,17-Didehydropregnenolone|C06392	332.2584804	-1	[M+NH4]+	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	183.8969827
delta-Cadinene|C06394	205.195101	-1	[M+H]+	FUCYIEXQVQJBKY-ZFWWWQNUSA-N	C15H24	CC1=C[C@H]2[C@@H](CCC(=C2CC1)C)C(C)C	Sesquiterpenoids	147.4128853
delta-Cadinene|C06394	187.184501	-1	[M+H-H2O]+	FUCYIEXQVQJBKY-ZFWWWQNUSA-N	C15H24	CC1=C[C@H]2[C@@H](CCC(=C2CC1)C)C(C)C	Sesquiterpenoids	143.4266549
delta-Cadinene|C06394	227.177101	-1	[M+Na]+	FUCYIEXQVQJBKY-ZFWWWQNUSA-N	C15H24	CC1=C[C@H]2[C@@H](CCC(=C2CC1)C)C(C)C	Sesquiterpenoids	152.1913556
delta-Cadinene|C06394	222.221701	-1	[M+NH4]+	FUCYIEXQVQJBKY-ZFWWWQNUSA-N	C15H24	CC1=C[C@H]2[C@@H](CCC(=C2CC1)C)C(C)C	Sesquiterpenoids	151.122545
ADP-D-glycero-beta-D-manno-heptose|C06397	620.1001033	-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	225.3002727
ADP-D-glycero-beta-D-manno-heptose|C06397	602.0895033	-1	[M+H-H2O]+	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	224.2192851
ADP-D-glycero-beta-D-manno-heptose|C06397	642.0821033	-1	[M+Na]+	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	226.5310637
ADP-D-glycero-beta-D-manno-heptose|C06397	637.1267033	-1	[M+NH4]+	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	226.2620955
Hydrogenobyrinate|C06399	881.4179031	-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	279.0369553
Hydrogenobyrinate|C06399	863.4073031	-1	[M+H-H2O]+	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	278.8371669
Hydrogenobyrinate|C06399	903.3999031	-1	[M+Na]+	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	279.2334358
Hydrogenobyrinate|C06399	898.4445031	-1	[M+NH4]+	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	279.1936622
Precorrin 3B|C06406	895.3243965	-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	273.8974665
Precorrin 3B|C06406	877.3137965	-1	[M+H-H2O]+	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	273.9773069
Precorrin 3B|C06406	917.3063965	-1	[M+Na]+	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	273.7444982
Precorrin 3B|C06406	912.3509965	-1	[M+NH4]+	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	273.784274
Precorrin 4|C06407	909.3400466	-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	275.3850849
Precorrin 4|C06407	891.3294466	-1	[M+H-H2O]+	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	275.4510049
Precorrin 4|C06407	931.3220466	-1	[M+Na]+	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	275.252392
Precorrin 4|C06407	926.3666466	-1	[M+NH4]+	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	275.287283
Precorrin 8X|C06408	881.4179031	-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	277.7829709
Precorrin 8X|C06408	863.4073031	-1	[M+H-H2O]+	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	277.5916358
Precorrin 8X|C06408	903.3999031	-1	[M+Na]+	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	277.9694624
Precorrin 8X|C06408	898.4445031	-1	[M+NH4]+	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	277.931909
Quinoline|C06413	130.0651493	-1	[M+H]+	SMWDFEZZVXVKRB-UHFFFAOYSA-N	C9H7N	C1=CC=C2C(=C1)C=CC=N2	Quinolines and derivatives	124.3152419
Quinoline|C06413	112.0545493	-1	[M+H-H2O]+	SMWDFEZZVXVKRB-UHFFFAOYSA-N	C9H7N	C1=CC=C2C(=C1)C=CC=N2	Quinolines and derivatives	119.2696647
Quinoline|C06413	152.0471493	-1	[M+Na]+	SMWDFEZZVXVKRB-UHFFFAOYSA-N	C9H7N	C1=CC=C2C(=C1)C=CC=N2	Quinolines and derivatives	130.390853
Quinoline|C06413	147.0917493	-1	[M+NH4]+	SMWDFEZZVXVKRB-UHFFFAOYSA-N	C9H7N	C1=CC=C2C(=C1)C=CC=N2	Quinolines and derivatives	129.0292519
4-Quinolinecarboxylic acid|C06414	174.0549785	-1	[M+H]+	VQMSRUREDGBWKT-UHFFFAOYSA-N	C10H7NO2	C1=CC=C2C(=C1)C(=CC=N2)C(=O)O	Quinoline carboxylic acids	136.0496362
4-Quinolinecarboxylic acid|C06414	156.0443785	-1	[M+H-H2O]+	VQMSRUREDGBWKT-UHFFFAOYSA-N	C10H7NO2	C1=CC=C2C(=C1)C(=CC=N2)C(=O)O	Quinoline carboxylic acids	131.485082
4-Quinolinecarboxylic acid|C06414	196.0369785	-1	[M+Na]+	VQMSRUREDGBWKT-UHFFFAOYSA-N	C10H7NO2	C1=CC=C2C(=C1)C(=CC=N2)C(=O)O	Quinoline carboxylic acids	141.5337261
4-Quinolinecarboxylic acid|C06414	191.0815785	-1	[M+NH4]+	VQMSRUREDGBWKT-UHFFFAOYSA-N	C10H7NO2	C1=CC=C2C(=C1)C(=CC=N2)C(=O)O	Quinoline carboxylic acids	140.3058841
Precorrin 5|C06416	923.3556967	-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	277.5326162
Precorrin 5|C06416	905.3450967	-1	[M+H-H2O]+	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	277.5502889
Precorrin 5|C06416	945.3376967	-1	[M+Na]+	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	277.4624464
Precorrin 5|C06416	940.3822967	-1	[M+NH4]+	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	277.482896
Octanoic acid|C06423	145.1223299	-1	[M+H]+	WWZKQHOCKIZLMA-UHFFFAOYSA-N	C8H16O2	CCCCCCCC(=O)O	Medium-chain fatty acids	135.7242438
Octanoic acid|C06423	127.1117299	-1	[M+H-H2O]+	WWZKQHOCKIZLMA-UHFFFAOYSA-N	C8H16O2	CCCCCCCC(=O)O	Medium-chain fatty acids	131.6587241
Octanoic acid|C06423	167.1043299	-1	[M+Na]+	WWZKQHOCKIZLMA-UHFFFAOYSA-N	C8H16O2	CCCCCCCC(=O)O	Medium-chain fatty acids	140.6043187
Octanoic acid|C06423	162.1489299	-1	[M+NH4]+	WWZKQHOCKIZLMA-UHFFFAOYSA-N	C8H16O2	CCCCCCCC(=O)O	Medium-chain fatty acids	139.5121463
Tetradecanoic acid|C06424	229.2162304	-1	[M+H]+	TUNFSRHWOTWDNC-UHFFFAOYSA-N	C14H28O2	CCCCCCCCCCCCCC(=O)O	Long-chain fatty acids	162.2294688
Tetradecanoic acid|C06424	211.2056304	-1	[M+H-H2O]+	TUNFSRHWOTWDNC-UHFFFAOYSA-N	C14H28O2	CCCCCCCCCCCCCC(=O)O	Long-chain fatty acids	158.83363
Tetradecanoic acid|C06424	251.1982304	-1	[M+Na]+	TUNFSRHWOTWDNC-UHFFFAOYSA-N	C14H28O2	CCCCCCCCCCCCCC(=O)O	Long-chain fatty acids	166.2896624
Tetradecanoic acid|C06424	246.2428304	-1	[M+NH4]+	TUNFSRHWOTWDNC-UHFFFAOYSA-N	C14H28O2	CCCCCCCCCCCCCC(=O)O	Long-chain fatty acids	165.3825388
Icosanoic acid|C06425	313.3101308	-1	[M+H]+	VKOBVWXKNCXXDE-UHFFFAOYSA-N	C20H40O2	CCCCCCCCCCCCCCCCCCCC(=O)O	Long-chain fatty acids	192.5363094
Icosanoic acid|C06425	295.2995308	-1	[M+H-H2O]+	VKOBVWXKNCXXDE-UHFFFAOYSA-N	C20H40O2	CCCCCCCCCCCCCCCCCCCC(=O)O	Long-chain fatty acids	189.8223401
Icosanoic acid|C06425	335.2921308	-1	[M+Na]+	VKOBVWXKNCXXDE-UHFFFAOYSA-N	C20H40O2	CCCCCCCCCCCCCCCCCCCC(=O)O	Long-chain fatty acids	195.766861
Icosanoic acid|C06425	330.3367308	-1	[M+NH4]+	VKOBVWXKNCXXDE-UHFFFAOYSA-N	C20H40O2	CCCCCCCCCCCCCCCCCCCC(=O)O	Long-chain fatty acids	195.046496
(6Z,9Z,12Z)-Octadecatrienoic acid|C06426	279.2318804	-1	[M+H]+	VZCCETWTMQHEPK-QNEBEIHSSA-N	C18H30O2	CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O	Lineolic acids and derivatives	175.5061551
(6Z,9Z,12Z)-Octadecatrienoic acid|C06426	261.2212804	-1	[M+H-H2O]+	VZCCETWTMQHEPK-QNEBEIHSSA-N	C18H30O2	CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O	Lineolic acids and derivatives	172.3741417
(6Z,9Z,12Z)-Octadecatrienoic acid|C06426	301.2138804	-1	[M+Na]+	VZCCETWTMQHEPK-QNEBEIHSSA-N	C18H30O2	CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O	Lineolic acids and derivatives	179.2445524
(6Z,9Z,12Z)-Octadecatrienoic acid|C06426	296.2584804	-1	[M+NH4]+	VZCCETWTMQHEPK-QNEBEIHSSA-N	C18H30O2	CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O	Lineolic acids and derivatives	178.4099427
(9Z,12Z,15Z)-Octadecatrienoic acid|C06427	279.2318804	-1	[M+H]+	DTOSIQBPPRVQHS-PDBXOOCHSA-N	C18H30O2	CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O	Lineolic acids and derivatives	175.4695193
(9Z,12Z,15Z)-Octadecatrienoic acid|C06427	261.2212804	-1	[M+H-H2O]+	DTOSIQBPPRVQHS-PDBXOOCHSA-N	C18H30O2	CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O	Lineolic acids and derivatives	172.3308173
(9Z,12Z,15Z)-Octadecatrienoic acid|C06427	301.2138804	-1	[M+Na]+	DTOSIQBPPRVQHS-PDBXOOCHSA-N	C18H30O2	CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O	Lineolic acids and derivatives	179.216058
(9Z,12Z,15Z)-Octadecatrienoic acid|C06427	296.2584804	-1	[M+NH4]+	DTOSIQBPPRVQHS-PDBXOOCHSA-N	C18H30O2	CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O	Lineolic acids and derivatives	178.3796153
(5Z,8Z,11Z,14Z,17Z)-Icosapentaenoic acid|C06428	303.2318804	-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	181.1974454
(5Z,8Z,11Z,14Z,17Z)-Icosapentaenoic acid|C06428	285.2212804	-1	[M+H-H2O]+	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	178.1333912
(5Z,8Z,11Z,14Z,17Z)-Icosapentaenoic acid|C06428	325.2138804	-1	[M+Na]+	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	184.8532879
(5Z,8Z,11Z,14Z,17Z)-Icosapentaenoic acid|C06428	320.2584804	-1	[M+NH4]+	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	184.037248
(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid|C06429	329.2475305	-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	188.5622642
(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid|C06429	311.2369305	-1	[M+H-H2O]+	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	185.6468265
(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid|C06429	351.2295305	-1	[M+Na]+	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	192.0377648
(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid|C06429	346.2741305	-1	[M+NH4]+	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	191.2622744
UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanine|C06432	1079.321783	-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	292.5217347
UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanine|C06432	1061.311183	-1	[M+H-H2O]+	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	293.4773899
UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanine|C06432	1101.303783	-1	[M+Na]+	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	291.3129765
UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanine|C06432	1096.348383	-1	[M+NH4]+	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	291.5894807
5'-Benzoylphosphoadenosine|C06433	452.0965993	-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	200.4942929
5'-Benzoylphosphoadenosine|C06433	434.0859993	-1	[M+H-H2O]+	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	198.2875156
5'-Benzoylphosphoadenosine|C06433	474.0785993	-1	[M+Na]+	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	203.093638
5'-Benzoylphosphoadenosine|C06433	469.1231993	-1	[M+NH4]+	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	202.516715
5'-Butyrylphosphoinosine|C06435	419.096265	-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	190.2091052
5'-Butyrylphosphoinosine|C06435	401.085665	-1	[M+H-H2O]+	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	187.9068935
5'-Butyrylphosphoinosine|C06435	441.078265	-1	[M+Na]+	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	192.9253996
5'-Butyrylphosphoinosine|C06435	436.122865	-1	[M+NH4]+	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	192.3220715
5'-Butyrylphosphouridine|C06436	395.0850316	-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	184.6903622
5'-Butyrylphosphouridine|C06436	377.0744316	-1	[M+H-H2O]+	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	182.2312947
5'-Butyrylphosphouridine|C06436	417.0670316	-1	[M+Na]+	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	187.5981406
5'-Butyrylphosphouridine|C06436	412.1116316	-1	[M+NH4]+	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	186.9516472
Prostaglandin D1|C06438	355.2479245	-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	194.1424634
Prostaglandin D1|C06438	337.2373245	-1	[M+H-H2O]+	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	191.5307337
Prostaglandin D1|C06438	377.2299245	-1	[M+Na]+	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	197.2422456
Prostaglandin D1|C06438	372.2745245	-1	[M+NH4]+	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	196.5519293
Prostaglandin E3|C06439	351.2166243	-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	191.7342629
Prostaglandin E3|C06439	333.2060243	-1	[M+H-H2O]+	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	188.9928645
Prostaglandin E3|C06439	373.1986243	-1	[M+Na]+	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	194.9915235
Prostaglandin E3|C06439	368.2432243	-1	[M+NH4]+	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	194.2657848
2-Dehydro-D-glucono-1,5-lactone|C06440	177.039388	-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	138.344555
2-Dehydro-D-glucono-1,5-lactone|C06440	159.028788	-1	[M+H-H2O]+	JOGPHXUZRSLSAS-JJYYJPOSSA-N	C6H8O6	C([C@@H]1[C@H]([C@@H](C(=O)C(=O)O1)O)O)O	Delta valerolactones	134.0019634
2-Dehydro-D-glucono-1,5-lactone|C06440	199.021388	-1	[M+Na]+	JOGPHXUZRSLSAS-JJYYJPOSSA-N	C6H8O6	C([C@@H]1[C@H]([C@@H](C(=O)C(=O)O1)O)O)O	Delta valerolactones	143.5573398
2-Dehydro-D-glucono-1,5-lactone|C06440	194.065988	-1	[M+NH4]+	JOGPHXUZRSLSAS-JJYYJPOSSA-N	C6H8O6	C([C@@H]1[C@H]([C@@H](C(=O)C(=O)O1)O)O)O	Delta valerolactones	142.3906919
L-Xylulose 1-phosphate|C06441	231.026454	-1	[M+H]+	XALHHFQIICWKJR-PYHARJCCSA-N	C5H11O8P	C1[C@@H]([C@H](C(O1)(COP(=O)(O)O)O)O)O	Pentose phosphates	149.4196578
L-Xylulose 1-phosphate|C06441	213.015854	-1	[M+H-H2O]+	XALHHFQIICWKJR-PYHARJCCSA-N	C5H11O8P	C1[C@@H]([C@H](C(O1)(COP(=O)(O)O)O)O)O	Pentose phosphates	145.6236046
L-Xylulose 1-phosphate|C06441	253.008454	-1	[M+Na]+	XALHHFQIICWKJR-PYHARJCCSA-N	C5H11O8P	C1[C@@H]([C@H](C(O1)(COP(=O)(O)O)O)O)O	Pentose phosphates	153.9625246
L-Xylulose 1-phosphate|C06441	248.053054	-1	[M+NH4]+	XALHHFQIICWKJR-PYHARJCCSA-N	C5H11O8P	C1[C@@H]([C@H](C(O1)(COP(=O)(O)O)O)O)O	Pentose phosphates	152.9471564
N(gamma)-Acetyldiaminobutyrate|C06442	161.0920923	-1	[M+H]+	YLZRFVZUZIJABA-YFKPBYRVSA-N	C6H12N2O3	CC(=O)NCC[C@@H](C(=O)O)N	Alpha amino acids	136.1478132
N(gamma)-Acetyldiaminobutyrate|C06442	143.0814923	-1	[M+H-H2O]+	YLZRFVZUZIJABA-YFKPBYRVSA-N	C6H12N2O3	CC(=O)NCC[C@@H](C(=O)O)N	Alpha amino acids	132.275194
N(gamma)-Acetyldiaminobutyrate|C06442	183.0740923	-1	[M+Na]+	YLZRFVZUZIJABA-YFKPBYRVSA-N	C6H12N2O3	CC(=O)NCC[C@@H](C(=O)O)N	Alpha amino acids	140.7908707
N(gamma)-Acetyldiaminobutyrate|C06442	178.1186923	-1	[M+NH4]+	YLZRFVZUZIJABA-YFKPBYRVSA-N	C6H12N2O3	CC(=O)NCC[C@@H](C(=O)O)N	Alpha amino acids	139.7522764
2-N,6-N-Bis(2,3-dihydroxybenzoyl)-L-lysine|C06446	419.1449158	-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	194.9224401
2-N,6-N-Bis(2,3-dihydroxybenzoyl)-L-lysine|C06446	401.1343158	-1	[M+H-H2O]+	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	192.541464
2-N,6-N-Bis(2,3-dihydroxybenzoyl)-L-lysine|C06446	441.1269158	-1	[M+Na]+	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	197.7347952
2-N,6-N-Bis(2,3-dihydroxybenzoyl)-L-lysine|C06446	436.1715158	-1	[M+NH4]+	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	197.1098206
2-N,6-N-Bis(2,3-dihydroxybenzoyl)-L-lysine amide|C06447	418.1609003	-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	195.2142312
2-N,6-N-Bis(2,3-dihydroxybenzoyl)-L-lysine amide|C06447	400.1503003	-1	[M+H-H2O]+	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	192.8373164
2-N,6-N-Bis(2,3-dihydroxybenzoyl)-L-lysine amide|C06447	440.1429003	-1	[M+Na]+	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	198.0217231
2-N,6-N-Bis(2,3-dihydroxybenzoyl)-L-lysine amide|C06447	435.1875003	-1	[M+NH4]+	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	197.3978359
Myxochelin C|C06450	540.1976797	-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	221.4898379
Myxochelin C|C06450	522.1870797	-1	[M+H-H2O]+	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	219.9677444
Myxochelin C|C06450	562.1796797	-1	[M+Na]+	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	223.2576457
Myxochelin C|C06450	557.2242797	-1	[M+NH4]+	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	222.8677615
2-Hydroxyethylphosphonate|C06451	127.0154954	-1	[M+H]+	SEHJHHHUIGULEI-UHFFFAOYSA-N	C2H7O4P	C(CP(=O)(O)O)O	Organic phosphonic acids	129.1226322
2-Hydroxyethylphosphonate|C06451	109.0048954	-1	[M+H-H2O]+	SEHJHHHUIGULEI-UHFFFAOYSA-N	C2H7O4P	C(CP(=O)(O)O)O	Organic phosphonic acids	124.9659746
2-Hydroxyethylphosphonate|C06451	148.9974954	-1	[M+Na]+	SEHJHHHUIGULEI-UHFFFAOYSA-N	C2H7O4P	C(CP(=O)(O)O)O	Organic phosphonic acids	134.1157638
2-Hydroxyethylphosphonate|C06451	144.0420954	-1	[M+NH4]+	SEHJHHHUIGULEI-UHFFFAOYSA-N	C2H7O4P	C(CP(=O)(O)O)O	Organic phosphonic acids	132.9979339
(S)-2-Hydroxypropylphosphonate|C06452	141.0311455	-1	[M+H]+	ZFVCONUOLQASEW-VKHMYHEASA-N	C3H9O4P	C[C@@H](CP(=O)(O)O)O	Organic phosphonic acids	131.8195084
(S)-2-Hydroxypropylphosphonate|C06452	123.0205455	-1	[M+H-H2O]+	ZFVCONUOLQASEW-VKHMYHEASA-N	C3H9O4P	C[C@@H](CP(=O)(O)O)O	Organic phosphonic acids	127.7316818
(S)-2-Hydroxypropylphosphonate|C06452	163.0131455	-1	[M+Na]+	ZFVCONUOLQASEW-VKHMYHEASA-N	C3H9O4P	C[C@@H](CP(=O)(O)O)O	Organic phosphonic acids	136.727187
(S)-2-Hydroxypropylphosphonate|C06452	158.0577455	-1	[M+NH4]+	ZFVCONUOLQASEW-VKHMYHEASA-N	C3H9O4P	C[C@@H](CP(=O)(O)O)O	Organic phosphonic acids	135.6287569
Fosfomycin|C06454	139.0154954	-1	[M+H]+	YMDXZJFXQJVXBF-STHAYSLISA-N	C3H7O4P	C[C@H]1[C@H](O1)P(=O)(O)O	Organic phosphonic acids	131.4688567
Fosfomycin|C06454	121.0048954	-1	[M+H-H2O]+	YMDXZJFXQJVXBF-STHAYSLISA-N	C3H7O4P	C[C@H]1[C@H](O1)P(=O)(O)O	Organic phosphonic acids	127.0551944
Fosfomycin|C06454	160.9974954	-1	[M+Na]+	YMDXZJFXQJVXBF-STHAYSLISA-N	C3H7O4P	C[C@H]1[C@H](O1)P(=O)(O)O	Organic phosphonic acids	136.7718962
Fosfomycin|C06454	156.0420954	-1	[M+NH4]+	YMDXZJFXQJVXBF-STHAYSLISA-N	C3H7O4P	C[C@H]1[C@H](O1)P(=O)(O)O	Organic phosphonic acids	135.5845695
Hydroxymethylphosphonate|C06455	112.9998453	-1	[M+H]+	GTTBQSNGUYHPNK-UHFFFAOYSA-N	CH5O4P	C(O)P(=O)(O)O	Organic phosphonic acids	129.9071668
Hydroxymethylphosphonate|C06455	94.9892453	-1	[M+H-H2O]+	GTTBQSNGUYHPNK-UHFFFAOYSA-N	CH5O4P	C(O)P(=O)(O)O	Organic phosphonic acids	125.7335463
Hydroxymethylphosphonate|C06455	134.9818453	-1	[M+Na]+	GTTBQSNGUYHPNK-UHFFFAOYSA-N	CH5O4P	C(O)P(=O)(O)O	Organic phosphonic acids	134.9224835
Hydroxymethylphosphonate|C06455	130.0264453	-1	[M+NH4]+	GTTBQSNGUYHPNK-UHFFFAOYSA-N	CH5O4P	C(O)P(=O)(O)O	Organic phosphonic acids	133.7995116
Phosphonoformate|C06456	126.9791099	-1	[M+H]+	ZJAOAACCNHFJAH-UHFFFAOYSA-N	CH3O5P	C(=O)(O)P(=O)(O)O	Organic phosphonic acids	132.9437893
Phosphonoformate|C06456	108.9685099	-1	[M+H-H2O]+	ZJAOAACCNHFJAH-UHFFFAOYSA-N	CH3O5P	C(=O)(O)P(=O)(O)O	Organic phosphonic acids	128.8534013
Phosphonoformate|C06456	148.9611099	-1	[M+Na]+	ZJAOAACCNHFJAH-UHFFFAOYSA-N	CH3O5P	C(=O)(O)P(=O)(O)O	Organic phosphonic acids	137.8559013
Phosphonoformate|C06456	144.0057099	-1	[M+NH4]+	ZJAOAACCNHFJAH-UHFFFAOYSA-N	CH3O5P	C(=O)(O)P(=O)(O)O	Organic phosphonic acids	136.7563476
Bialaphos|C06457	324.1319222	-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	169.8391717
Bialaphos|C06457	306.1213222	-1	[M+H-H2O]+	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	167.2365253
Bialaphos|C06457	346.1139222	-1	[M+Na]+	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	172.9263426
Bialaphos|C06457	341.1585222	-1	[M+NH4]+	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	172.2390184
N-Trimethyl-2-aminoethylphosphonate|C06459	169.0862551	-1	[M+H]+	VCANKBLUHKRQLL-UHFFFAOYSA-O	C5H15NO3P	C[N+](C)(C)CCP(=O)(O)O	Organic phosphonic acids	133.586257
N-Trimethyl-2-aminoethylphosphonate|C06459	151.0756551	-1	[M+H-H2O]+	VCANKBLUHKRQLL-UHFFFAOYSA-O	C5H15NO3P	C[N+](C)(C)CCP(=O)(O)O	Organic phosphonic acids	129.9220521
N-Trimethyl-2-aminoethylphosphonate|C06459	191.0682551	-1	[M+Na]+	VCANKBLUHKRQLL-UHFFFAOYSA-O	C5H15NO3P	C[N+](C)(C)CCP(=O)(O)O	Organic phosphonic acids	137.9756859
N-Trimethyl-2-aminoethylphosphonate|C06459	186.1128551	-1	[M+NH4]+	VCANKBLUHKRQLL-UHFFFAOYSA-O	C5H15NO3P	C[N+](C)(C)CCP(=O)(O)O	Organic phosphonic acids	136.9941909
Leukotriene F4|C06462	569.2891377	-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	242.8534551
Leukotriene F4|C06462	551.2785377	-1	[M+H-H2O]+	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	241.6238772
Leukotriene F4|C06462	591.2711377	-1	[M+Na]+	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	244.2761439
Leukotriene F4|C06462	586.3157377	-1	[M+NH4]+	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	243.9629123
Neuraminic acid|C06469	268.1027166	-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	159.9631306
Neuraminic acid|C06469	250.0921166	-1	[M+H-H2O]+	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	156.4343713
Neuraminic acid|C06469	290.0847166	-1	[M+Na]+	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	164.1785969
Neuraminic acid|C06469	285.1293166	-1	[M+NH4]+	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	163.2371382
Muramic acid|C06470	252.107802	-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	156.8655621
Muramic acid|C06470	234.097202	-1	[M+H-H2O]+	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	153.3221038
Muramic acid|C06470	274.089802	-1	[M+Na]+	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	161.0993492
Muramic acid|C06470	269.134402	-1	[M+NH4]+	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	160.1537255
3,6-Anhydrogalactose|C06474	163.0601235	-1	[M+H]+	WZYRMLAWNVOIEX-BGPJRJDNSA-N	C6H10O5	C1[C@H]([C@@H]([C@H](O1)[C@H](C=O)O)O)O	Tetrahydrofurans	136.8947868
3,6-Anhydrogalactose|C06474	145.0495235	-1	[M+H-H2O]+	WZYRMLAWNVOIEX-BGPJRJDNSA-N	C6H10O5	C1[C@H]([C@@H]([C@H](O1)[C@H](C=O)O)O)O	Tetrahydrofurans	132.5461465
3,6-Anhydrogalactose|C06474	185.0421235	-1	[M+Na]+	WZYRMLAWNVOIEX-BGPJRJDNSA-N	C6H10O5	C1[C@H]([C@@H]([C@H](O1)[C@H](C=O)O)O)O	Tetrahydrofurans	142.1159409
3,6-Anhydrogalactose|C06474	180.0867235	-1	[M+NH4]+	WZYRMLAWNVOIEX-BGPJRJDNSA-N	C6H10O5	C1[C@H]([C@@H]([C@H](O1)[C@H](C=O)O)O)O	Tetrahydrofurans	140.9473128
Prostaglandin F1alpha|C06475	357.2635745	-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	196.0874889
Prostaglandin F1alpha|C06475	339.2529745	-1	[M+H-H2O]+	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	193.5088085
Prostaglandin F1alpha|C06475	379.2455745	-1	[M+Na]+	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	199.1470368
Prostaglandin F1alpha|C06475	374.2901745	-1	[M+NH4]+	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	198.4657799
Prostaglandin F3alpha|C06476	353.2322744	-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	193.1306814
Prostaglandin F3alpha|C06476	335.2216744	-1	[M+H-H2O]+	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	190.4276567
Prostaglandin F3alpha|C06476	375.2142744	-1	[M+Na]+	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	196.3411715
Prostaglandin F3alpha|C06476	370.2588744	-1	[M+NH4]+	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	195.6259692
1,5-Anhydro-D-fructose|C06485	163.0601235	-1	[M+H]+	OCLOLUFOLJIQDC-HSUXUTPPSA-N	C6H10O5	C1C(=O)[C@H]([C@@H]([C@H](O1)CO)O)O	Oxanes	135.4976532
1,5-Anhydro-D-fructose|C06485	145.0495235	-1	[M+H-H2O]+	OCLOLUFOLJIQDC-HSUXUTPPSA-N	C6H10O5	C1C(=O)[C@H]([C@@H]([C@H](O1)CO)O)O	Oxanes	131.0429827
1,5-Anhydro-D-fructose|C06485	185.0421235	-1	[M+Na]+	OCLOLUFOLJIQDC-HSUXUTPPSA-N	C6H10O5	C1C(=O)[C@H]([C@@H]([C@H](O1)CO)O)O	Oxanes	140.8481748
1,5-Anhydro-D-fructose|C06485	180.0867235	-1	[M+NH4]+	OCLOLUFOLJIQDC-HSUXUTPPSA-N	C6H10O5	C1C(=O)[C@H]([C@@H]([C@H](O1)CO)O)O	Oxanes	139.6503895
XV638|C06488	759.2418106	-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	270.4426368
XV638|C06488	741.2312106	-1	[M+H-H2O]+	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	270.1201301
XV638|C06488	781.2238106	-1	[M+Na]+	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	270.7634625
XV638|C06488	776.2684106	-1	[M+NH4]+	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	270.6980973
Compound VII|C06489	349.1313704	-1	[M+H]+	FCSKOFQQCWLGMV-UHFFFAOYSA-N	C18H21ClN2O3	CC1=NOC(=C1)CCCCCOC2=C(C=C(C=C2)C3=NCCO3)Cl	Phenol ethers	182.3346625
Compound VII|C06489	331.1207704	-1	[M+H-H2O]+	FCSKOFQQCWLGMV-UHFFFAOYSA-N	C18H21ClN2O3	CC1=NOC(=C1)CCCCCOC2=C(C=C(C=C2)C3=NCCO3)Cl	Phenol ethers	179.2449456
Compound VII|C06489	371.1133704	-1	[M+Na]+	FCSKOFQQCWLGMV-UHFFFAOYSA-N	C18H21ClN2O3	CC1=NOC(=C1)CCCCCOC2=C(C=C(C=C2)C3=NCCO3)Cl	Phenol ethers	186.0126105
Compound VII|C06489	366.1579704	-1	[M+NH4]+	FCSKOFQQCWLGMV-UHFFFAOYSA-N	C18H21ClN2O3	CC1=NOC(=C1)CCCCCOC2=C(C=C(C=C2)C3=NCCO3)Cl	Phenol ethers	185.1924693
WIN VI|C06490	315.1703427	-1	[M+H]+	IWZDYGHUSXWPPM-UHFFFAOYSA-N	C18H22N2O3	CC1=NOC(=C1)CCCCCOC2=CC=C(C=C2)C3=NCCO3	Phenol ethers	177.0918509
WIN VI|C06490	297.1597427	-1	[M+H-H2O]+	IWZDYGHUSXWPPM-UHFFFAOYSA-N	C18H22N2O3	CC1=NOC(=C1)CCCCCOC2=CC=C(C=C2)C3=NCCO3	Phenol ethers	173.7587627
WIN VI|C06490	337.1523427	-1	[M+Na]+	IWZDYGHUSXWPPM-UHFFFAOYSA-N	C18H22N2O3	CC1=NOC(=C1)CCCCCOC2=CC=C(C=C2)C3=NCCO3	Phenol ethers	181.0677319
WIN VI|C06490	332.1969427	-1	[M+NH4]+	IWZDYGHUSXWPPM-UHFFFAOYSA-N	C18H22N2O3	CC1=NOC(=C1)CCCCCOC2=CC=C(C=C2)C3=NCCO3	Phenol ethers	180.1803489
Compound WIN VIII|C06491	473.1240921	-1	[M+H]+	JLSNWEWWUSOSMP-UHFFFAOYSA-N	C21H26Cl2N2O6	C1COC(=N1)C2=CC(=C(C(=C2)Cl)OCCCCCC3=CC(=NO3)COCOCCO)Cl	Dichlorobenzenes	202.5213519
Compound WIN VIII|C06491	455.1134921	-1	[M+H-H2O]+	JLSNWEWWUSOSMP-UHFFFAOYSA-N	C21H26Cl2N2O6	C1COC(=N1)C2=CC(=C(C(=C2)Cl)OCCCCCC3=CC(=NO3)COCOCCO)Cl	Dichlorobenzenes	200.5542403
Compound WIN VIII|C06491	495.1060921	-1	[M+Na]+	JLSNWEWWUSOSMP-UHFFFAOYSA-N	C21H26Cl2N2O6	C1COC(=N1)C2=CC(=C(C(=C2)Cl)OCCCCCC3=CC(=NO3)COCOCCO)Cl	Dichlorobenzenes	204.8312784
Compound WIN VIII|C06491	490.1506921	-1	[M+NH4]+	JLSNWEWWUSOSMP-UHFFFAOYSA-N	C21H26Cl2N2O6	C1COC(=N1)C2=CC(=C(C(=C2)Cl)OCCCCCC3=CC(=NO3)COCOCCO)Cl	Dichlorobenzenes	204.3192959
Compound II(R/S)|C06492	391.1783206	-1	[M+H]+	WOJFAPUTPSWFLJ-UHFFFAOYSA-N	C21H27ClN2O3	CC1COC(=N1)C2=CC(=C(C=C2)OCCCCCCCC3=CC(=NO3)C)Cl	Phenol ethers	195.6837573
Compound II(R/S)|C06492	373.1677206	-1	[M+H-H2O]+	WOJFAPUTPSWFLJ-UHFFFAOYSA-N	C21H27ClN2O3	CC1COC(=N1)C2=CC(=C(C=C2)OCCCCCCCC3=CC(=NO3)C)Cl	Phenol ethers	192.9969595
Compound II(R/S)|C06492	413.1603206	-1	[M+Na]+	WOJFAPUTPSWFLJ-UHFFFAOYSA-N	C21H27ClN2O3	CC1COC(=N1)C2=CC(=C(C=C2)OCCCCCCCC3=CC(=NO3)C)Cl	Phenol ethers	198.8712512
Compound II(R/S)|C06492	408.2049206	-1	[M+NH4]+	WOJFAPUTPSWFLJ-UHFFFAOYSA-N	C21H27ClN2O3	CC1COC(=N1)C2=CC(=C(C=C2)OCCCCCCCC3=CC(=NO3)C)Cl	Phenol ethers	198.1615362
WIN54954|C06493	383.092398	-1	[M+H]+	JJDHAOLOHQTGMG-UHFFFAOYSA-N	C18H20Cl2N2O3	CC1=NOC(=C1)CCCCCOC2=C(C=C(C=C2Cl)C3=NCCO3)Cl	Dichlorobenzenes	187.1822023
WIN54954|C06493	365.081798	-1	[M+H-H2O]+	JJDHAOLOHQTGMG-UHFFFAOYSA-N	C18H20Cl2N2O3	CC1=NOC(=C1)CCCCCOC2=C(C=C(C=C2Cl)C3=NCCO3)Cl	Dichlorobenzenes	184.332873
WIN54954|C06493	405.074398	-1	[M+Na]+	JJDHAOLOHQTGMG-UHFFFAOYSA-N	C18H20Cl2N2O3	CC1=NOC(=C1)CCCCCOC2=C(C=C(C=C2Cl)C3=NCCO3)Cl	Dichlorobenzenes	190.5661975
WIN54954|C06493	400.118998	-1	[M+NH4]+	JJDHAOLOHQTGMG-UHFFFAOYSA-N	C18H20Cl2N2O3	CC1=NOC(=C1)CCCCCOC2=C(C=C(C=C2Cl)C3=NCCO3)Cl	Dichlorobenzenes	189.8123684
Compound V(S)|C06494	329.1859928	-1	[M+H]+	UXIYKMARWUSIKU-UHFFFAOYSA-N	C19H24N2O3	CC1COC(=N1)C2=CC=C(C=C2)OCCCCCC3=CC(=NO3)C	Phenol ethers	182.4951814
Compound V(S)|C06494	311.1753928	-1	[M+H-H2O]+	UXIYKMARWUSIKU-UHFFFAOYSA-N	C19H24N2O3	CC1COC(=N1)C2=CC=C(C=C2)OCCCCCC3=CC(=NO3)C	Phenol ethers	179.3246643
Compound V(S)|C06494	351.1679928	-1	[M+Na]+	UXIYKMARWUSIKU-UHFFFAOYSA-N	C19H24N2O3	CC1COC(=N1)C2=CC=C(C=C2)OCCCCCC3=CC(=NO3)C	Phenol ethers	186.2728025
Compound V(S)|C06494	346.2125928	-1	[M+NH4]+	UXIYKMARWUSIKU-UHFFFAOYSA-N	C19H24N2O3	CC1COC(=N1)C2=CC=C(C=C2)OCCCCCC3=CC(=NO3)C	Phenol ethers	185.4300935
Compound III(S)|C06495	371.2329431	-1	[M+H]+	PZDSRPCFNWOUFP-UHFFFAOYSA-N	C22H30N2O3	CCC1COC(=N1)C2=CC=C(C=C2)OCCCCCCCC3=CC(=NO3)C	Phenol ethers	194.9159016
Compound III(S)|C06495	353.2223431	-1	[M+H-H2O]+	PZDSRPCFNWOUFP-UHFFFAOYSA-N	C22H30N2O3	CCC1COC(=N1)C2=CC=C(C=C2)OCCCCCCCC3=CC(=NO3)C	Phenol ethers	192.1640435
Compound III(S)|C06495	393.2149431	-1	[M+Na]+	PZDSRPCFNWOUFP-UHFFFAOYSA-N	C22H30N2O3	CCC1COC(=N1)C2=CC=C(C=C2)OCCCCCCCC3=CC(=NO3)C	Phenol ethers	198.1836559
Compound III(S)|C06495	388.2595431	-1	[M+NH4]+	PZDSRPCFNWOUFP-UHFFFAOYSA-N	C22H30N2O3	CCC1COC(=N1)C2=CC=C(C=C2)OCCCCCCCC3=CC(=NO3)C	Phenol ethers	197.4557685
Compound IV|C06496	343.2016429	-1	[M+H]+	FKLJPTJMIBLJAV-UHFFFAOYSA-N	C20H26N2O3	CC1=NOC(=C1)CCCCCCCOC2=CC=C(C=C2)C3=NCCO3	Phenol ethers	185.6574053
Compound IV|C06496	325.1910429	-1	[M+H-H2O]+	FKLJPTJMIBLJAV-UHFFFAOYSA-N	C20H26N2O3	CC1=NOC(=C1)CCCCCCCOC2=CC=C(C=C2)C3=NCCO3	Phenol ethers	182.5724918
Compound IV|C06496	365.1836429	-1	[M+Na]+	FKLJPTJMIBLJAV-UHFFFAOYSA-N	C20H26N2O3	CC1=NOC(=C1)CCCCCCCOC2=CC=C(C=C2)C3=NCCO3	Phenol ethers	189.3308088
Compound IV|C06496	360.2282429	-1	[M+NH4]+	FKLJPTJMIBLJAV-UHFFFAOYSA-N	C20H26N2O3	CC1=NOC(=C1)CCCCCCCOC2=CC=C(C=C2)C3=NCCO3	Phenol ethers	188.5115658
WIN I(S)|C06497	357.217293	-1	[M+H]+	NEAZMARKCJKUMF-UHFFFAOYSA-N	C21H28N2O3	CC1COC(=N1)C2=CC=C(C=C2)OCCCCCCCC3=CC(=NO3)C	Phenol ethers	190.9404873
WIN I(S)|C06497	339.206693	-1	[M+H-H2O]+	NEAZMARKCJKUMF-UHFFFAOYSA-N	C21H28N2O3	CC1COC(=N1)C2=CC=C(C=C2)OCCCCCCCC3=CC(=NO3)C	Phenol ethers	188.014674
WIN I(S)|C06497	379.199293	-1	[M+Na]+	NEAZMARKCJKUMF-UHFFFAOYSA-N	C21H28N2O3	CC1COC(=N1)C2=CC=C(C=C2)OCCCCCCCC3=CC(=NO3)C	Phenol ethers	194.4201397
WIN I(S)|C06497	374.243893	-1	[M+NH4]+	NEAZMARKCJKUMF-UHFFFAOYSA-N	C21H28N2O3	CC1COC(=N1)C2=CC=C(C=C2)OCCCCCCCC3=CC(=NO3)C	Phenol ethers	193.6445283
WIN56291|C06499	355.0610979	-1	[M+H]+	TUGBWRGTMLOFAX-UHFFFAOYSA-N	C16H16Cl2N2O3	CC1=NOC(=C1)CCCOC2=C(C=C(C=C2Cl)C3=NCCO3)Cl	Dichlorobenzenes	178.6686853
WIN56291|C06499	337.0504979	-1	[M+H-H2O]+	TUGBWRGTMLOFAX-UHFFFAOYSA-N	C16H16Cl2N2O3	CC1=NOC(=C1)CCCOC2=C(C=C(C=C2Cl)C3=NCCO3)Cl	Dichlorobenzenes	175.5837244
WIN56291|C06499	377.0430979	-1	[M+Na]+	TUGBWRGTMLOFAX-UHFFFAOYSA-N	C16H16Cl2N2O3	CC1=NOC(=C1)CCCOC2=C(C=C(C=C2Cl)C3=NCCO3)Cl	Dichlorobenzenes	182.3398602
WIN56291|C06499	372.0876979	-1	[M+NH4]+	TUGBWRGTMLOFAX-UHFFFAOYSA-N	C16H16Cl2N2O3	CC1=NOC(=C1)CCCOC2=C(C=C(C=C2Cl)C3=NCCO3)Cl	Dichlorobenzenes	181.5213383
5'-Guanylylmethylenebisphosphonate|C06500	522.0186957	-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	200.6559534
5'-Guanylylmethylenebisphosphonate|C06500	504.0080957	-1	[M+H-H2O]+	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	198.950298
5'-Guanylylmethylenebisphosphonate|C06500	544.0006957	-1	[M+Na]+	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	202.6450086
5'-Guanylylmethylenebisphosphonate|C06500	539.0452957	-1	[M+NH4]+	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	202.2055207
Phosphotyrosine|C06501	262.0475238	-1	[M+H]+	DCWXELXMIBXGTH-QMMMGPOBSA-N	C9H12NO6P	C1=CC(=CC=C1C[C@@H](C(=O)O)N)OP(=O)(O)O	Phenylalanine and derivatives	157.0425395
Phosphotyrosine|C06501	244.0369238	-1	[M+H-H2O]+	DCWXELXMIBXGTH-QMMMGPOBSA-N	C9H12NO6P	C1=CC(=CC=C1C[C@@H](C(=O)O)N)OP(=O)(O)O	Phenylalanine and derivatives	153.4691155
Phosphotyrosine|C06501	284.0295238	-1	[M+Na]+	DCWXELXMIBXGTH-QMMMGPOBSA-N	C9H12NO6P	C1=CC(=CC=C1C[C@@H](C(=O)O)N)OP(=O)(O)O	Phenylalanine and derivatives	161.312509
Phosphotyrosine|C06501	279.0741238	-1	[M+NH4]+	DCWXELXMIBXGTH-QMMMGPOBSA-N	C9H12NO6P	C1=CC(=CC=C1C[C@@H](C(=O)O)N)OP(=O)(O)O	Phenylalanine and derivatives	160.3587661
4,6-Diamino-5-formamidopyrimidine|C06502	154.0723599	-1	[M+H]+	MVYUVUOSXNYQLL-UHFFFAOYSA-N	C5H7N5O	C1=NC(=C(C(=N1)N)NC=O)N	Aminopyrimidines and derivatives	134.4257727
4,6-Diamino-5-formamidopyrimidine|C06502	136.0617599	-1	[M+H-H2O]+	MVYUVUOSXNYQLL-UHFFFAOYSA-N	C5H7N5O	C1=NC(=C(C(=N1)N)NC=O)N	Aminopyrimidines and derivatives	130.0036544
4,6-Diamino-5-formamidopyrimidine|C06502	176.0543599	-1	[M+Na]+	MVYUVUOSXNYQLL-UHFFFAOYSA-N	C5H7N5O	C1=NC(=C(C(=N1)N)NC=O)N	Aminopyrimidines and derivatives	139.73724
4,6-Diamino-5-formamidopyrimidine|C06502	171.0989599	-1	[M+NH4]+	MVYUVUOSXNYQLL-UHFFFAOYSA-N	C5H7N5O	C1=NC(=C(C(=N1)N)NC=O)N	Aminopyrimidines and derivatives	138.5481941
Hydrogenobyrinate a,c diamide|C06503	879.4498719	-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	279.4923134
Hydrogenobyrinate a,c diamide|C06503	861.4392719	-1	[M+H-H2O]+	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	279.2879561
Hydrogenobyrinate a,c diamide|C06503	901.4318719	-1	[M+Na]+	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	279.6946629
Hydrogenobyrinate a,c diamide|C06503	896.4764719	-1	[M+NH4]+	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	279.6535384
Cob(II)yrinate a,c diamide|C06504	937.3752419	-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	269.8421886
Cob(II)yrinate a,c diamide|C06504	919.3646419	-1	[M+H-H2O]+	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	269.670515
Cob(II)yrinate a,c diamide|C06504	959.3572419	-1	[M+Na]+	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	270.0036514
Cob(II)yrinate a,c diamide|C06504	954.4018419	-1	[M+NH4]+	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	269.9718361
Cob(I)yrinate a,c diamide|C06505	937.3752419	-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	268.1133446
Cob(I)yrinate a,c diamide|C06505	919.3646419	-1	[M+H-H2O]+	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	267.9216143
Cob(I)yrinate a,c diamide|C06505	959.3572419	-1	[M+Na]+	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	268.3004544
Cob(I)yrinate a,c diamide|C06505	954.4018419	-1	[M+NH4]+	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	268.2627463
Adenosyl cobyrinate a,c diamide|C06506	1187.469256	-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	300.9385225
Adenosyl cobyrinate a,c diamide|C06506	1169.458656	-1	[M+H-H2O]+	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	301.6891675
Adenosyl cobyrinate a,c diamide|C06506	1209.451256	-1	[M+Na]+	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	299.9831146
Adenosyl cobyrinate a,c diamide|C06506	1204.495856	-1	[M+NH4]+	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	300.2022085
Adenosyl cobyrinate hexaamide|C06507	1183.533194	-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	302.9279774
Adenosyl cobyrinate hexaamide|C06507	1165.522594	-1	[M+H-H2O]+	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	303.665948
Adenosyl cobyrinate hexaamide|C06507	1205.515194	-1	[M+Na]+	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	301.9882132
Adenosyl cobyrinate hexaamide|C06507	1200.559794	-1	[M+NH4]+	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	302.2037644
2'-Norberbamunine|C06512	583.2802872	-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	244.1527622
2'-Norberbamunine|C06512	565.2696872	-1	[M+H-H2O]+	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	242.962026
2'-Norberbamunine|C06512	605.2622872	-1	[M+Na]+	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	245.5238905
2'-Norberbamunine|C06512	600.3068872	-1	[M+NH4]+	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	245.2226786
Obamegine|C06513	595.2802872	-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	240.9857225
Obamegine|C06513	577.2696872	-1	[M+H-H2O]+	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	239.6401364
Obamegine|C06513	617.2622872	-1	[M+Na]+	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	242.548878
Obamegine|C06513	612.3068872	-1	[M+NH4]+	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	242.2040892
Aromoline|C06514	595.2802872	-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	241.7471569
Aromoline|C06514	577.2696872	-1	[M+H-H2O]+	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	240.4202537
Aromoline|C06514	617.2622872	-1	[M+Na]+	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	243.287492
Aromoline|C06514	612.3068872	-1	[M+NH4]+	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	242.9478489
(R)-Norreticuline|C06516	316.1543583	-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	177.2547632
(R)-Norreticuline|C06516	298.1437583	-1	[M+H-H2O]+	FVEMXQCEJGGXJB-CQSZACIVSA-N	C18H21NO4	COC1=C(C=C(C=C1)C[C@@H]2C3=CC(=C(C=C3CCN2)OC)O)O	Benzylisoquinolines	173.8961726
(R)-Norreticuline|C06516	338.1363583	-1	[M+Na]+	FVEMXQCEJGGXJB-CQSZACIVSA-N	C18H21NO4	COC1=C(C=C(C=C1)C[C@@H]2C3=CC(=C(C=C3CCN2)OC)O)O	Benzylisoquinolines	181.2611786
(R)-Norreticuline|C06516	333.1809583	-1	[M+NH4]+	FVEMXQCEJGGXJB-CQSZACIVSA-N	C18H21NO4	COC1=C(C=C(C=C1)C[C@@H]2C3=CC(=C(C=C3CCN2)OC)O)O	Benzylisoquinolines	180.3669692
Cuscohygrine|C06521	225.1961636	-1	[M+H]+	ZEBIACKKLGVLFZ-UHFFFAOYSA-N	C13H24N2O	CN1CCCC1CC(=O)CC2CCCN2C	Alkaloids and derivatives	154.7438955
Cuscohygrine|C06521	207.1855636	-1	[M+H-H2O]+	ZEBIACKKLGVLFZ-UHFFFAOYSA-N	C13H24N2O	CN1CCCC1CC(=O)CC2CCCN2C	Alkaloids and derivatives	150.7001464
Cuscohygrine|C06521	247.1781636	-1	[M+Na]+	ZEBIACKKLGVLFZ-UHFFFAOYSA-N	C13H24N2O	CN1CCCC1CC(=O)CC2CCCN2C	Alkaloids and derivatives	159.5909576
Cuscohygrine|C06521	242.2227636	-1	[M+NH4]+	ZEBIACKKLGVLFZ-UHFFFAOYSA-N	C13H24N2O	CN1CCCC1CC(=O)CC2CCCN2C	Alkaloids and derivatives	158.5068385
Strychnine|C06522	335.1754281	-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	181.6299082
Strychnine|C06522	317.1648281	-1	[M+H-H2O]+	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	178.6186776
Strychnine|C06522	357.1574281	-1	[M+Na]+	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	185.2143443
Strychnine|C06522	352.2020281	-1	[M+NH4]+	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	184.4150642
Coniine|C06523	128.1433997	-1	[M+H]+	NDNUANOUGZGEPO-QMMMGPOBSA-N	C8H17N	CCC[C@H]1CCCCN1	Alkaloids and derivatives	127.8903139
Coniine|C06523	110.1327997	-1	[M+H-H2O]+	NDNUANOUGZGEPO-QMMMGPOBSA-N	C8H17N	CCC[C@H]1CCCCN1	Alkaloids and derivatives	123.1363016
Coniine|C06523	150.1253997	-1	[M+Na]+	NDNUANOUGZGEPO-QMMMGPOBSA-N	C8H17N	CCC[C@H]1CCCCN1	Alkaloids and derivatives	133.6095643
Coniine|C06523	145.1699997	-1	[M+NH4]+	NDNUANOUGZGEPO-QMMMGPOBSA-N	C8H17N	CCC[C@H]1CCCCN1	Alkaloids and derivatives	132.3283402
Nornicotine|C06524	149.1073485	-1	[M+H]+	MYKUKUCHPMASKF-UHFFFAOYSA-N	C9H12N2	C1CC(NC1)C2=CN=CC=C2	Pyrrolidinylpyridines	131.8762313
Nornicotine|C06524	131.0967485	-1	[M+H-H2O]+	MYKUKUCHPMASKF-UHFFFAOYSA-N	C9H12N2	C1CC(NC1)C2=CN=CC=C2	Pyrrolidinylpyridines	127.0483029
Nornicotine|C06524	171.0893485	-1	[M+Na]+	MYKUKUCHPMASKF-UHFFFAOYSA-N	C9H12N2	C1CC(NC1)C2=CN=CC=C2	Pyrrolidinylpyridines	137.6843986
Nornicotine|C06524	166.1339485	-1	[M+NH4]+	MYKUKUCHPMASKF-UHFFFAOYSA-N	C9H12N2	C1CC(NC1)C2=CN=CC=C2	Pyrrolidinylpyridines	136.3832545
Gentianine|C06525	176.0706286	-1	[M+H]+	DFNZYFAJQPLJFI-UHFFFAOYSA-N	C10H9NO2	C=CC1=C2CCOC(=O)C2=CN=C1	Pyranopyridines	136.4759404
Gentianine|C06525	158.0600286	-1	[M+H-H2O]+	DFNZYFAJQPLJFI-UHFFFAOYSA-N	C10H9NO2	C=CC1=C2CCOC(=O)C2=CN=C1	Pyranopyridines	131.9499364
Gentianine|C06525	198.0526286	-1	[M+Na]+	DFNZYFAJQPLJFI-UHFFFAOYSA-N	C10H9NO2	C=CC1=C2CCOC(=O)C2=CN=C1	Pyranopyridines	141.9129768
Gentianine|C06525	193.0972286	-1	[M+NH4]+	DFNZYFAJQPLJFI-UHFFFAOYSA-N	C10H9NO2	C=CC1=C2CCOC(=O)C2=CN=C1	Pyranopyridines	140.6957412
Quinine|C06526	325.1910782	-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	181.1963914
Quinine|C06526	307.1804782	-1	[M+H-H2O]+	LOUPRKONTZGTKE-VOMFEXJBSA-N	C20H24N2O2	COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3CC4CCN3C[C@@H]4C=C)O	Cinchona alkaloids	177.9163077
Quinine|C06526	347.1730782	-1	[M+Na]+	LOUPRKONTZGTKE-VOMFEXJBSA-N	C20H24N2O2	COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3CC4CCN3C[C@@H]4C=C)O	Cinchona alkaloids	185.1081789
Quinine|C06526	342.2176782	-1	[M+NH4]+	LOUPRKONTZGTKE-VOMFEXJBSA-N	C20H24N2O2	COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3CC4CCN3C[C@@H]4C=C)O	Cinchona alkaloids	184.2351849
Cinchonine|C06528	295.1805135	-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	173.9532609
Cinchonine|C06528	277.1699135	-1	[M+H-H2O]+	KMPWYEUPVWOPIM-FGVBSWQGSA-N	C19H22N2O	C=C[C@H]1CN2CCC1C[C@@H]2[C@H](C3=CC=NC4=CC=CC=C34)O	Cinchona alkaloids	170.4308864
Cinchonine|C06528	317.1625135	-1	[M+Na]+	KMPWYEUPVWOPIM-FGVBSWQGSA-N	C19H22N2O	C=C[C@H]1CN2CCC1C[C@@H]2[C@H](C3=CC=NC4=CC=CC=C34)O	Cinchona alkaloids	178.1609321
Cinchonine|C06528	312.2071135	-1	[M+NH4]+	KMPWYEUPVWOPIM-FGVBSWQGSA-N	C19H22N2O	C=C[C@H]1CN2CCC1C[C@@H]2[C@H](C3=CC=NC4=CC=CC=C34)O	Cinchona alkaloids	177.2212282
Cupreine|C06530	311.1754281	-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	177.3546454
Cupreine|C06530	293.1648281	-1	[M+H-H2O]+	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	173.9646748
Cupreine|C06530	333.1574281	-1	[M+Na]+	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	181.4002345
Cupreine|C06530	328.2020281	-1	[M+NH4]+	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	180.4971113
alpha-Erythroidine|C06531	274.1437936	-1	[M+H]+	IXPDLJKEPLTCOU-FFSVYQOJSA-N	C16H19NO3	CO[C@@H]1C[C@@]23C(=CCN2CC[C@H]4C3=CC(=O)OC4)C=C1	Erythrinanes	163.7909284
alpha-Erythroidine|C06531	256.1331936	-1	[M+H-H2O]+	IXPDLJKEPLTCOU-FFSVYQOJSA-N	C16H19NO3	CO[C@@H]1C[C@@]23C(=CCN2CC[C@H]4C3=CC(=O)OC4)C=C1	Erythrinanes	160.17089
alpha-Erythroidine|C06531	296.1257936	-1	[M+Na]+	IXPDLJKEPLTCOU-FFSVYQOJSA-N	C16H19NO3	CO[C@@H]1C[C@@]23C(=CCN2CC[C@H]4C3=CC(=O)OC4)C=C1	Erythrinanes	168.1180405
alpha-Erythroidine|C06531	291.1703936	-1	[M+NH4]+	IXPDLJKEPLTCOU-FFSVYQOJSA-N	C16H19NO3	CO[C@@H]1C[C@@]23C(=CCN2CC[C@H]4C3=CC(=O)OC4)C=C1	Erythrinanes	167.1513916
beta-Erythroidine|C06532	274.1437936	-1	[M+H]+	PXWINCSLFXUWBZ-BBRMVZONSA-N	C16H19NO3	CO[C@@H]1C[C@]23C4=C(CCN2CC=C3C=C1)COC(=O)C4	Indoles and derivatives	164.1756794
beta-Erythroidine|C06532	256.1331936	-1	[M+H-H2O]+	PXWINCSLFXUWBZ-BBRMVZONSA-N	C16H19NO3	CO[C@@H]1C[C@]23C4=C(CCN2CC=C3C=C1)COC(=O)C4	Indoles and derivatives	160.5843563
beta-Erythroidine|C06532	296.1257936	-1	[M+Na]+	PXWINCSLFXUWBZ-BBRMVZONSA-N	C16H19NO3	CO[C@@H]1C[C@]23C4=C(CCN2CC=C3C=C1)COC(=O)C4	Indoles and derivatives	168.467785
beta-Erythroidine|C06532	291.1703936	-1	[M+NH4]+	PXWINCSLFXUWBZ-BBRMVZONSA-N	C16H19NO3	CO[C@@H]1C[C@]23C4=C(CCN2CC=C3C=C1)COC(=O)C4	Indoles and derivatives	167.5090231
Papaverine|C06533	340.1543583	-1	[M+H]+	XQYZDYMELSJDRZ-UHFFFAOYSA-N	C20H21NO4	COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)OC	Benzylisoquinolines	182.3694439
Papaverine|C06533	322.1437583	-1	[M+H-H2O]+	XQYZDYMELSJDRZ-UHFFFAOYSA-N	C20H21NO4	COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)OC	Benzylisoquinolines	179.0830146
Papaverine|C06533	362.1363583	-1	[M+Na]+	XQYZDYMELSJDRZ-UHFFFAOYSA-N	C20H21NO4	COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)OC	Benzylisoquinolines	186.2885059
Papaverine|C06533	357.1809583	-1	[M+NH4]+	XQYZDYMELSJDRZ-UHFFFAOYSA-N	C20H21NO4	COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)OC	Benzylisoquinolines	185.413916
Heroin|C06534	370.164923	-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	188.1389424
Heroin|C06534	352.154323	-1	[M+H-H2O]+	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	185.4373477
Heroin|C06534	392.146923	-1	[M+Na]+	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	191.3447535
Heroin|C06534	387.191523	-1	[M+NH4]+	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	190.6308863
Physostigmine|C06535	276.1706771	-1	[M+H]+	PIJVFDBKTWXHHD-HIFRSBDPSA-N	C15H21N3O2	C[C@@]12CCN([C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C)C	Pyrroloindoles	164.3063982
Physostigmine|C06535	258.1600771	-1	[M+H-H2O]+	PIJVFDBKTWXHHD-HIFRSBDPSA-N	C15H21N3O2	C[C@@]12CCN([C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C)C	Pyrroloindoles	160.8081131
Physostigmine|C06535	298.1526771	-1	[M+Na]+	PIJVFDBKTWXHHD-HIFRSBDPSA-N	C15H21N3O2	C[C@@]12CCN([C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C)C	Pyrroloindoles	168.4857331
Physostigmine|C06535	293.1972771	-1	[M+NH4]+	PIJVFDBKTWXHHD-HIFRSBDPSA-N	C15H21N3O2	C[C@@]12CCN([C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C)C	Pyrroloindoles	167.5523158
Harmaline|C06536	215.1179132	-1	[M+H]+	QJOZJXNKVMFAET-UHFFFAOYSA-N	C13H14N2O	CC1=C2C(=C3C=CC(=CC3=N2)OC)CCN1	Harmala alkaloids	146.9052082
Harmaline|C06536	197.1073132	-1	[M+H-H2O]+	QJOZJXNKVMFAET-UHFFFAOYSA-N	C13H14N2O	CC1=C2C(=C3C=CC(=CC3=N2)OC)CCN1	Harmala alkaloids	142.6692991
Harmaline|C06536	237.0999132	-1	[M+Na]+	QJOZJXNKVMFAET-UHFFFAOYSA-N	C13H14N2O	CC1=C2C(=C3C=CC(=CC3=N2)OC)CCN1	Harmala alkaloids	151.9862009
Harmaline|C06536	232.1445132	-1	[M+NH4]+	QJOZJXNKVMFAET-UHFFFAOYSA-N	C13H14N2O	CC1=C2C(=C3C=CC(=CC3=N2)OC)CCN1	Harmala alkaloids	150.8494095
Harmalol|C06537	201.1022631	-1	[M+H]+	CRQDWQWZCNKKAC-UHFFFAOYSA-N	C12H12N2O	CC1=C2C(=C3C=CC(=O)C=C3N2)CCN1	Harmala alkaloids	143.335157
Harmalol|C06537	183.0916631	-1	[M+H-H2O]+	CRQDWQWZCNKKAC-UHFFFAOYSA-N	C12H12N2O	CC1=C2C(=C3C=CC(=O)C=C3N2)CCN1	Harmala alkaloids	138.9759416
Harmalol|C06537	223.0842631	-1	[M+Na]+	CRQDWQWZCNKKAC-UHFFFAOYSA-N	C12H12N2O	CC1=C2C(=C3C=CC(=O)C=C3N2)CCN1	Harmala alkaloids	148.5673378
Harmalol|C06537	218.1288631	-1	[M+NH4]+	CRQDWQWZCNKKAC-UHFFFAOYSA-N	C12H12N2O	CC1=C2C(=C3C=CC(=O)C=C3N2)CCN1	Harmala alkaloids	147.3964013
Harmine|C06538	213.1022631	-1	[M+H]+	BXNJHAXVSOCGBA-UHFFFAOYSA-N	C13H12N2O	CC1=NC=CC2=C1NC3=C2C=CC(=C3)OC	Harmala alkaloids	146.4592281
Harmine|C06538	195.0916631	-1	[M+H-H2O]+	BXNJHAXVSOCGBA-UHFFFAOYSA-N	C13H12N2O	CC1=NC=CC2=C1NC3=C2C=CC(=C3)OC	Harmala alkaloids	142.167066
Harmine|C06538	235.0842631	-1	[M+Na]+	BXNJHAXVSOCGBA-UHFFFAOYSA-N	C13H12N2O	CC1=NC=CC2=C1NC3=C2C=CC(=C3)OC	Harmala alkaloids	151.6088355
Harmine|C06538	230.1288631	-1	[M+NH4]+	BXNJHAXVSOCGBA-UHFFFAOYSA-N	C13H12N2O	CC1=NC=CC2=C1NC3=C2C=CC(=C3)OC	Harmala alkaloids	150.4565816
Reserpine|C06539	609.2806812	-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	241.7344664
Reserpine|C06539	591.2700812	-1	[M+H-H2O]+	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	240.5754694
Reserpine|C06539	631.2626812	-1	[M+Na]+	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	243.0685156
Reserpine|C06539	626.3072812	-1	[M+NH4]+	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	242.775501
Rescinnamine|C06540	635.2963313	-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	248.4769229
Rescinnamine|C06540	617.2857313	-1	[M+H-H2O]+	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	247.4650085
Rescinnamine|C06540	657.2783313	-1	[M+Na]+	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	249.6341942
Rescinnamine|C06540	652.3229313	-1	[M+NH4]+	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	249.3807643
Deserpidine|C06541	579.2701165	-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	236.4069955
Deserpidine|C06541	561.2595165	-1	[M+H-H2O]+	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	235.0607757
Deserpidine|C06541	601.2521165	-1	[M+Na]+	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	237.9668675
Deserpidine|C06541	596.2967165	-1	[M+NH4]+	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	237.6232082
Ajmaline|C06542	327.2067283	-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	182.529848
Ajmaline|C06542	309.1961283	-1	[M+H-H2O]+	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	179.5263195
Ajmaline|C06542	349.1887283	-1	[M+Na]+	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	186.1050044
Ajmaline|C06542	344.2333283	-1	[M+NH4]+	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	185.3078047
Solanidine|C06543	398.3417653	-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	204.8010567
Solanidine|C06543	380.3311653	-1	[M+H-H2O]+	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	202.5805482
Solanidine|C06543	420.3237653	-1	[M+Na]+	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	207.4296034
Solanidine|C06543	415.3683653	-1	[M+NH4]+	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	206.8449072
Veratridine|C06544	674.3535119	-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	244.8144888
Veratridine|C06544	656.3429119	-1	[M+H-H2O]+	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	244.1588349
Veratridine|C06544	696.3355119	-1	[M+Na]+	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	245.5457871
Veratridine|C06544	691.3801119	-1	[M+NH4]+	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	245.3875284
Conessine|C06545	357.3264496	-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	194.6740774
Conessine|C06545	339.3158496	-1	[M+H-H2O]+	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	192.2006459
Conessine|C06545	379.3084496	-1	[M+Na]+	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	197.6097669
Conessine|C06545	374.3530496	-1	[M+NH4]+	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	196.9559879
Mescaline|C06546	212.1281435	-1	[M+H]+	RHCSKNNOAZULRK-UHFFFAOYSA-N	C11H17NO3	COC1=CC(=CC(=C1OC)OC)CCN	Phenethylamines	148.3050664
Mescaline|C06546	194.1175435	-1	[M+H-H2O]+	RHCSKNNOAZULRK-UHFFFAOYSA-N	C11H17NO3	COC1=CC(=CC(=C1OC)OC)CCN	Phenethylamines	144.3443081
Mescaline|C06546	234.1101435	-1	[M+Na]+	RHCSKNNOAZULRK-UHFFFAOYSA-N	C11H17NO3	COC1=CC(=CC(=C1OC)OC)CCN	Phenethylamines	153.0504143
Mescaline|C06546	229.1547435	-1	[M+NH4]+	RHCSKNNOAZULRK-UHFFFAOYSA-N	C11H17NO3	COC1=CC(=CC(=C1OC)OC)CCN	Phenethylamines	151.9892652
Arsonoacetate|C06550	184.9425948	-1	[M+H]+	SIYRQHPXBLWQRE-UHFFFAOYSA-N	C2H5AsO5	C(C(=O)O)[As](=O)(O)O	NA	131.7267549
Arsonoacetate|C06550	166.9319948	-1	[M+H-H2O]+	SIYRQHPXBLWQRE-UHFFFAOYSA-N	C2H5AsO5	C(C(=O)O)[As](=O)(O)O	NA	128.068728
Arsonoacetate|C06550	206.9245948	-1	[M+Na]+	SIYRQHPXBLWQRE-UHFFFAOYSA-N	C2H5AsO5	C(C(=O)O)[As](=O)(O)O	NA	136.108142
Arsonoacetate|C06550	201.9691948	-1	[M+NH4]+	SIYRQHPXBLWQRE-UHFFFAOYSA-N	C2H5AsO5	C(C(=O)O)[As](=O)(O)O	NA	135.1285072
Atrazine|C06551	216.1010732	-1	[M+H]+	MXWJVTOOROXGIU-UHFFFAOYSA-N	C8H14ClN5	CCNC1=NC(=NC(=N1)Cl)NC(C)C	Chloro-s-triazines	148.4931518
Atrazine|C06551	198.0904732	-1	[M+H-H2O]+	MXWJVTOOROXGIU-UHFFFAOYSA-N	C8H14ClN5	CCNC1=NC(=NC(=N1)Cl)NC(C)C	Chloro-s-triazines	144.8017726
Atrazine|C06551	238.0830732	-1	[M+Na]+	MXWJVTOOROXGIU-UHFFFAOYSA-N	C8H14ClN5	CCNC1=NC(=NC(=N1)Cl)NC(C)C	Chloro-s-triazines	152.9092597
Atrazine|C06551	233.1276732	-1	[M+NH4]+	MXWJVTOOROXGIU-UHFFFAOYSA-N	C8H14ClN5	CCNC1=NC(=NC(=N1)Cl)NC(C)C	Chloro-s-triazines	151.9223702
Hydroxyatrazine|C06552	198.1349602	-1	[M+H]+	NFMIMWNQWAWNDW-UHFFFAOYSA-N	C8H15N5O	CCNC1=NC(=O)N=C(N1)NC(C)C	1,3,5-triazines	145.9187651
Hydroxyatrazine|C06552	180.1243602	-1	[M+H-H2O]+	NFMIMWNQWAWNDW-UHFFFAOYSA-N	C8H15N5O	CCNC1=NC(=O)N=C(N1)NC(C)C	1,3,5-triazines	142.1037037
Hydroxyatrazine|C06552	220.1169602	-1	[M+Na]+	NFMIMWNQWAWNDW-UHFFFAOYSA-N	C8H15N5O	CCNC1=NC(=O)N=C(N1)NC(C)C	1,3,5-triazines	150.4868123
Hydroxyatrazine|C06552	215.1615602	-1	[M+NH4]+	NFMIMWNQWAWNDW-UHFFFAOYSA-N	C8H15N5O	CCNC1=NC(=O)N=C(N1)NC(C)C	1,3,5-triazines	149.4655804
N-Isopropylammelide|C06553	171.0876756	-1	[M+H]+	DBFMBHXVWIURSV-UHFFFAOYSA-N	C6H10N4O2	CC(C)NC1=NC(=O)NC(=O)N1	N-aliphatic s-triazines	137.307371
N-Isopropylammelide|C06553	153.0770756	-1	[M+H-H2O]+	DBFMBHXVWIURSV-UHFFFAOYSA-N	C6H10N4O2	CC(C)NC1=NC(=O)NC(=O)N1	N-aliphatic s-triazines	133.1017505
N-Isopropylammelide|C06553	193.0696756	-1	[M+Na]+	DBFMBHXVWIURSV-UHFFFAOYSA-N	C6H10N4O2	CC(C)NC1=NC(=O)NC(=O)N1	N-aliphatic s-triazines	142.3536235
N-Isopropylammelide|C06553	188.1142756	-1	[M+NH4]+	DBFMBHXVWIURSV-UHFFFAOYSA-N	C6H10N4O2	CC(C)NC1=NC(=O)NC(=O)N1	N-aliphatic s-triazines	141.2244532
Cyanuric acid|C06554	130.024741	-1	[M+H]+	ZFSLODLOARCGLH-UHFFFAOYSA-N	C3H3N3O3	C1(=O)NC(=O)NC(=O)N1	1,3,5-triazines	129.0262242
Cyanuric acid|C06554	112.014141	-1	[M+H-H2O]+	ZFSLODLOARCGLH-UHFFFAOYSA-N	C3H3N3O3	C1(=O)NC(=O)NC(=O)N1	1,3,5-triazines	124.3598572
Cyanuric acid|C06554	152.006741	-1	[M+Na]+	ZFSLODLOARCGLH-UHFFFAOYSA-N	C3H3N3O3	C1(=O)NC(=O)NC(=O)N1	1,3,5-triazines	134.638544
Cyanuric acid|C06554	147.051341	-1	[M+NH4]+	ZFSLODLOARCGLH-UHFFFAOYSA-N	C3H3N3O3	C1(=O)NC(=O)NC(=O)N1	1,3,5-triazines	133.3814201
Biuret|C06555	104.0454764	-1	[M+H]+	OHJMTUPIZMNBFR-UHFFFAOYSA-N	C2H5N3O2	C(=O)(N)NC(=O)N	Isoureas	128.1001686
Biuret|C06555	86.0348764	-1	[M+H-H2O]+	OHJMTUPIZMNBFR-UHFFFAOYSA-N	C2H5N3O2	C(=O)(N)NC(=O)N	Isoureas	123.9060827
Biuret|C06555	126.0274764	-1	[M+Na]+	OHJMTUPIZMNBFR-UHFFFAOYSA-N	C2H5N3O2	C(=O)(N)NC(=O)N	Isoureas	133.1407004
Biuret|C06555	121.0720764	-1	[M+NH4]+	OHJMTUPIZMNBFR-UHFFFAOYSA-N	C2H5N3O2	C(=O)(N)NC(=O)N	Isoureas	132.0120225
Deisopropylatrazine|C06556	174.054123	-1	[M+H]+	IVENSCMCQBJAKW-UHFFFAOYSA-N	C5H8ClN5	CCNC1=NC(=NC(=N1)N)Cl	1,3,5-triazine-2,4-diamines	137.7018383
Deisopropylatrazine|C06556	156.043523	-1	[M+H-H2O]+	IVENSCMCQBJAKW-UHFFFAOYSA-N	C5H8ClN5	CCNC1=NC(=NC(=N1)N)Cl	1,3,5-triazine-2,4-diamines	133.4341135
Deisopropylatrazine|C06556	196.036123	-1	[M+Na]+	IVENSCMCQBJAKW-UHFFFAOYSA-N	C5H8ClN5	CCNC1=NC(=NC(=N1)N)Cl	1,3,5-triazine-2,4-diamines	142.8236243
Deisopropylatrazine|C06556	191.080723	-1	[M+NH4]+	IVENSCMCQBJAKW-UHFFFAOYSA-N	C5H8ClN5	CCNC1=NC(=NC(=N1)N)Cl	1,3,5-triazine-2,4-diamines	141.677453
Deisopropylhydroxyatrazine|C06557	156.08801	-1	[M+H]+	XRVCXZWINJOORX-UHFFFAOYSA-N	C5H9N5O	CCNC1=NC(=O)N=C(N1)N	1,3,5-triazines	134.7031653
Deisopropylhydroxyatrazine|C06557	138.07741	-1	[M+H-H2O]+	XRVCXZWINJOORX-UHFFFAOYSA-N	C5H9N5O	CCNC1=NC(=O)N=C(N1)N	1,3,5-triazines	130.3110908
Deisopropylhydroxyatrazine|C06557	178.07001	-1	[M+Na]+	XRVCXZWINJOORX-UHFFFAOYSA-N	C5H9N5O	CCNC1=NC(=O)N=C(N1)N	1,3,5-triazines	139.978034
Deisopropylhydroxyatrazine|C06557	173.11461	-1	[M+NH4]+	XRVCXZWINJOORX-UHFFFAOYSA-N	C5H9N5O	CCNC1=NC(=O)N=C(N1)N	1,3,5-triazines	138.7972309
N-Ethylammelide|C06558	157.0720256	-1	[M+H]+	ILHRXTGGTUPFJR-UHFFFAOYSA-N	C5H8N4O2	CCNC1=NC(=O)NC(=O)N1	1,3,5-triazines	133.9144103
N-Ethylammelide|C06558	139.0614256	-1	[M+H-H2O]+	ILHRXTGGTUPFJR-UHFFFAOYSA-N	C5H8N4O2	CCNC1=NC(=O)NC(=O)N1	1,3,5-triazines	129.4987381
N-Ethylammelide|C06558	179.0540256	-1	[M+Na]+	ILHRXTGGTUPFJR-UHFFFAOYSA-N	C5H8N4O2	CCNC1=NC(=O)NC(=O)N1	1,3,5-triazines	139.2181596
N-Ethylammelide|C06558	174.0986256	-1	[M+NH4]+	ILHRXTGGTUPFJR-UHFFFAOYSA-N	C5H8N4O2	CCNC1=NC(=O)NC(=O)N1	1,3,5-triazines	138.0308388
Deethylatrazine|C06559	188.0697731	-1	[M+H]+	DFWFIQKMSFGDCQ-UHFFFAOYSA-N	C6H10ClN5	CC(C)NC1=NC(=NC(=N1)N)Cl	1,3,5-triazine-2,4-diamines	141.2024879
Deethylatrazine|C06559	170.0591731	-1	[M+H-H2O]+	DFWFIQKMSFGDCQ-UHFFFAOYSA-N	C6H10ClN5	CC(C)NC1=NC(=NC(=N1)N)Cl	1,3,5-triazine-2,4-diamines	137.1479716
Deethylatrazine|C06559	210.0517731	-1	[M+Na]+	DFWFIQKMSFGDCQ-UHFFFAOYSA-N	C6H10ClN5	CC(C)NC1=NC(=NC(=N1)N)Cl	1,3,5-triazine-2,4-diamines	146.0630508
Deethylatrazine|C06559	205.0963731	-1	[M+NH4]+	DFWFIQKMSFGDCQ-UHFFFAOYSA-N	C6H10ClN5	CC(C)NC1=NC(=NC(=N1)N)Cl	1,3,5-triazine-2,4-diamines	144.9758578
Deisopropyldeethylatrazine|C06560	146.0228228	-1	[M+H]+	FVFVNNKYKYZTJU-UHFFFAOYSA-N	C3H4ClN5	C1(=NC(=NC(=N1)Cl)N)N	Chloro-s-triazines	133.5837995
Deisopropyldeethylatrazine|C06560	128.0122228	-1	[M+H-H2O]+	FVFVNNKYKYZTJU-UHFFFAOYSA-N	C3H4ClN5	C1(=NC(=NC(=N1)Cl)N)N	Chloro-s-triazines	129.0851083
Deisopropyldeethylatrazine|C06560	168.0048228	-1	[M+Na]+	FVFVNNKYKYZTJU-UHFFFAOYSA-N	C3H4ClN5	C1(=NC(=NC(=N1)Cl)N)N	Chloro-s-triazines	138.9897267
Deisopropyldeethylatrazine|C06560	163.0494228	-1	[M+NH4]+	FVFVNNKYKYZTJU-UHFFFAOYSA-N	C3H4ClN5	C1(=NC(=NC(=N1)Cl)N)N	Chloro-s-triazines	137.7792928
Naringenin chalcone|C06561	273.0757736	-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	163.2090623
Naringenin chalcone|C06561	255.0651736	-1	[M+H-H2O]+	YQHMWTPYORBCMF-ZZXKWVIFSA-N	C15H12O5	C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2O)O)O)O	2'-Hydroxychalcones	159.3317455
Naringenin chalcone|C06561	295.0577736	-1	[M+Na]+	YQHMWTPYORBCMF-ZZXKWVIFSA-N	C15H12O5	C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2O)O)O)O	2'-Hydroxychalcones	167.8489275
Naringenin chalcone|C06561	290.1023736	-1	[M+NH4]+	YQHMWTPYORBCMF-ZZXKWVIFSA-N	C15H12O5	C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2O)O)O)O	2'-Hydroxychalcones	166.8119005
(+)-Catechin|C06562	291.0863383	-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	168.3819713
(+)-Catechin|C06562	273.0757383	-1	[M+H-H2O]+	PFTAWBLQPZVEMU-DZGCQCFKSA-N	C15H14O6	C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O	Catechins	164.7092115
(+)-Catechin|C06562	313.0683383	-1	[M+Na]+	PFTAWBLQPZVEMU-DZGCQCFKSA-N	C15H14O6	C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O	Catechins	172.7716389
(+)-Catechin|C06562	308.1129383	-1	[M+NH4]+	PFTAWBLQPZVEMU-DZGCQCFKSA-N	C15H14O6	C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O	Catechins	171.7910598
Genistein|C06563	271.0601235	-1	[M+H]+	TZBJGXHYKVUXJN-UHFFFAOYSA-N	C15H10O5	C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O	Isoflavones	160.9884787
Genistein|C06563	253.0495235	-1	[M+H-H2O]+	TZBJGXHYKVUXJN-UHFFFAOYSA-N	C15H10O5	C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O	Isoflavones	157.0967109
Genistein|C06563	293.0421235	-1	[M+Na]+	TZBJGXHYKVUXJN-UHFFFAOYSA-N	C15H10O5	C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O	Isoflavones	165.6461331
Genistein|C06563	288.0867235	-1	[M+NH4]+	TZBJGXHYKVUXJN-UHFFFAOYSA-N	C15H10O5	C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O	Isoflavones	164.6050818
Deacetoxycephalosporin C|C06565	358.1067565	-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	176.4672648
Deacetoxycephalosporin C|C06565	340.0961565	-1	[M+H-H2O]+	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	173.9561605
Deacetoxycephalosporin C|C06565	380.0887565	-1	[M+Na]+	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	179.4403592
Deacetoxycephalosporin C|C06565	375.1333565	-1	[M+NH4]+	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	178.7789722
Cephamycin C|C06566	447.1180495	-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	192.473188
Cephamycin C|C06566	429.1074495	-1	[M+H-H2O]+	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	190.5949448
Cephamycin C|C06566	469.1000495	-1	[M+Na]+	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	194.6750527
Cephamycin C|C06566	464.1446495	-1	[M+NH4]+	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	194.1873919
O-Carbamoyl-deacetylcephalosporin C|C06568	417.1074848	-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	185.5848184
O-Carbamoyl-deacetylcephalosporin C|C06568	399.0968848	-1	[M+H-H2O]+	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	183.5225639
O-Carbamoyl-deacetylcephalosporin C|C06568	439.0894848	-1	[M+Na]+	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	188.0107986
O-Carbamoyl-deacetylcephalosporin C|C06568	434.1340848	-1	[M+NH4]+	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	187.4726665
7a-Hydroxy-O-carbamoyl-deacetylcephalosporin C|C06569	433.1023994	-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	187.5967322
7a-Hydroxy-O-carbamoyl-deacetylcephalosporin C|C06569	415.0917994	-1	[M+H-H2O]+	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	185.6308934
7a-Hydroxy-O-carbamoyl-deacetylcephalosporin C|C06569	455.0843994	-1	[M+Na]+	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	189.9051781
7a-Hydroxy-O-carbamoyl-deacetylcephalosporin C|C06569	450.1289994	-1	[M+NH4]+	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	189.3935252
Tetracycline|C06570	445.1605659	-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	201.4068942
Tetracycline|C06570	427.1499659	-1	[M+H-H2O]+	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	199.1011698
Tetracycline|C06570	467.1425659	-1	[M+Na]+	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	204.1291152
Tetracycline|C06570	462.1871659	-1	[M+NH4]+	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	203.5242918
Chlortetracycline|C06571	479.1215936	-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	204.8514061
Chlortetracycline|C06571	461.1109936	-1	[M+H-H2O]+	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	202.7832129
Chlortetracycline|C06571	501.1035936	-1	[M+Na]+	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	207.2842187
Chlortetracycline|C06571	496.1481936	-1	[M+NH4]+	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	206.7445817
Nystatin|C06572	926.5108005	-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	293.7739593
Nystatin|C06572	908.5002005	-1	[M+H-H2O]+	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	293.258121
Nystatin|C06572	948.4928005	-1	[M+Na]+	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	294.3557349
Nystatin|C06572	943.5374005	-1	[M+NH4]+	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	294.2291533
Amphotericin B|C06573	924.4951505	-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	294.162317
Amphotericin B|C06573	906.4845505	-1	[M+H-H2O]+	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	293.6535655
Amphotericin B|C06573	946.4771505	-1	[M+Na]+	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	294.7348273
Amphotericin B|C06573	941.5217505	-1	[M+NH4]+	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	294.6103931
Ampicillin|C06574	350.1169272	-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	178.6428228
Ampicillin|C06574	332.1063272	-1	[M+H-H2O]+	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	175.9174921
Ampicillin|C06574	372.0989272	-1	[M+Na]+	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	181.8765251
Ampicillin|C06574	367.1435272	-1	[M+NH4]+	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	181.1564762
p-Cymene|C06575	135.1168506	-1	[M+H]+	HFPZCAJZSCWRBC-UHFFFAOYSA-N	C10H14	CC1=CC=C(C=C1)C(C)C	Aromatic monoterpenoids	123.7913403
p-Cymene|C06575	117.1062506	-1	[M+H-H2O]+	HFPZCAJZSCWRBC-UHFFFAOYSA-N	C10H14	CC1=CC=C(C=C1)C(C)C	Aromatic monoterpenoids	119.0151362
p-Cymene|C06575	157.0988506	-1	[M+Na]+	HFPZCAJZSCWRBC-UHFFFAOYSA-N	C10H14	CC1=CC=C(C=C1)C(C)C	Aromatic monoterpenoids	129.5379004
p-Cymene|C06575	152.1434506	-1	[M+NH4]+	HFPZCAJZSCWRBC-UHFFFAOYSA-N	C10H14	CC1=CC=C(C=C1)C(C)C	Aromatic monoterpenoids	128.250498
p-Cumic alcohol|C06576	151.1117652	-1	[M+H]+	OIGWAXDAPKFNCQ-UHFFFAOYSA-N	C10H14O	CC(C)C1=CC=C(C=C1)CO	Aromatic monoterpenoids	130.7601717
p-Cumic alcohol|C06576	133.1011652	-1	[M+H-H2O]+	OIGWAXDAPKFNCQ-UHFFFAOYSA-N	C10H14O	CC(C)C1=CC=C(C=C1)CO	Aromatic monoterpenoids	126.191684
p-Cumic alcohol|C06576	173.0937652	-1	[M+Na]+	OIGWAXDAPKFNCQ-UHFFFAOYSA-N	C10H14O	CC(C)C1=CC=C(C=C1)CO	Aromatic monoterpenoids	136.2511959
p-Cumic alcohol|C06576	168.1383652	-1	[M+NH4]+	OIGWAXDAPKFNCQ-UHFFFAOYSA-N	C10H14O	CC(C)C1=CC=C(C=C1)CO	Aromatic monoterpenoids	135.0215875
4-Isopropylbenzaldehyde|C06577	149.0961151	-1	[M+H]+	WTWBUQJHJGUZCY-UHFFFAOYSA-N	C10H12O	CC(C)C1=CC=C(C=C1)C=O	Aromatic monoterpenoids	129.7713867
4-Isopropylbenzaldehyde|C06577	131.0855151	-1	[M+H-H2O]+	WTWBUQJHJGUZCY-UHFFFAOYSA-N	C10H12O	CC(C)C1=CC=C(C=C1)C=O	Aromatic monoterpenoids	125.1721688
4-Isopropylbenzaldehyde|C06577	171.0781151	-1	[M+Na]+	WTWBUQJHJGUZCY-UHFFFAOYSA-N	C10H12O	CC(C)C1=CC=C(C=C1)C=O	Aromatic monoterpenoids	135.3000658
4-Isopropylbenzaldehyde|C06577	166.1227151	-1	[M+NH4]+	WTWBUQJHJGUZCY-UHFFFAOYSA-N	C10H12O	CC(C)C1=CC=C(C=C1)C=O	Aromatic monoterpenoids	134.0619553
p-Cumate|C06578	165.0910297	-1	[M+H]+	CKMXAIVXVKGGFM-UHFFFAOYSA-N	C10H12O2	CC(C)C1=CC=C(C=C1)C(=O)O	Aromatic monoterpenoids	134.0450305
p-Cumate|C06578	147.0804297	-1	[M+H-H2O]+	CKMXAIVXVKGGFM-UHFFFAOYSA-N	C10H12O2	CC(C)C1=CC=C(C=C1)C(=O)O	Aromatic monoterpenoids	129.593215
p-Cumate|C06578	187.0730297	-1	[M+Na]+	CKMXAIVXVKGGFM-UHFFFAOYSA-N	C10H12O2	CC(C)C1=CC=C(C=C1)C(=O)O	Aromatic monoterpenoids	139.3925561
p-Cumate|C06578	182.1176297	-1	[M+NH4]+	CKMXAIVXVKGGFM-UHFFFAOYSA-N	C10H12O2	CC(C)C1=CC=C(C=C1)C(=O)O	Aromatic monoterpenoids	138.1953987
cis-2,3-Dihydroxy-2,3-dihydro-p-cumate|C06579	199.096509	-1	[M+H]+	BUZNWVREDOAOGD-DTWKUNHWSA-N	C10H14O4	CC(C)C1=CC=C([C@H]([C@H]1O)O)C(=O)O	Menthane monoterpenoids	145.206428
cis-2,3-Dihydroxy-2,3-dihydro-p-cumate|C06579	181.085909	-1	[M+H-H2O]+	BUZNWVREDOAOGD-DTWKUNHWSA-N	C10H14O4	CC(C)C1=CC=C([C@H]([C@H]1O)O)C(=O)O	Menthane monoterpenoids	141.1539679
cis-2,3-Dihydroxy-2,3-dihydro-p-cumate|C06579	221.078509	-1	[M+Na]+	BUZNWVREDOAOGD-DTWKUNHWSA-N	C10H14O4	CC(C)C1=CC=C([C@H]([C@H]1O)O)C(=O)O	Menthane monoterpenoids	150.0640016
cis-2,3-Dihydroxy-2,3-dihydro-p-cumate|C06579	216.123109	-1	[M+NH4]+	BUZNWVREDOAOGD-DTWKUNHWSA-N	C10H14O4	CC(C)C1=CC=C([C@H]([C@H]1O)O)C(=O)O	Menthane monoterpenoids	148.9775273
2,3-Dihydroxy-p-cumate|C06580	197.080859	-1	[M+H]+	ZHDLAGPONFNQMZ-UHFFFAOYSA-N	C10H12O4	CC(C)C1=C(C(=C(C=C1)C(=O)O)O)O	Aromatic monoterpenoids	142.3751849
2,3-Dihydroxy-p-cumate|C06580	179.070259	-1	[M+H-H2O]+	ZHDLAGPONFNQMZ-UHFFFAOYSA-N	C10H12O4	CC(C)C1=C(C(=C(C=C1)C(=O)O)O)O	Aromatic monoterpenoids	138.2395013
2,3-Dihydroxy-p-cumate|C06580	219.062859	-1	[M+Na]+	ZHDLAGPONFNQMZ-UHFFFAOYSA-N	C10H12O4	CC(C)C1=C(C(=C(C=C1)C(=O)O)O)O	Aromatic monoterpenoids	147.3346234
2,3-Dihydroxy-p-cumate|C06580	214.107459	-1	[M+NH4]+	ZHDLAGPONFNQMZ-UHFFFAOYSA-N	C10H12O4	CC(C)C1=C(C(=C(C=C1)C(=O)O)O)O	Aromatic monoterpenoids	146.2251596
2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate|C06581	229.0706882	-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	151.0962137
2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate|C06581	211.0600882	-1	[M+H-H2O]+	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	147.5071704
2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate|C06581	251.0526882	-1	[M+Na]+	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	155.3893728
2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate|C06581	246.0972882	-1	[M+NH4]+	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	154.4300091
4-Chlorobiphenyl|C06584	189.046578	-1	[M+H]+	FPWNLURCHDRMHC-UHFFFAOYSA-N	C12H9Cl	C1=CC=C(C=C1)C2=CC=C(C=C2)Cl	Chlorinated biphenyls	137.3159061
4-Chlorobiphenyl|C06584	171.035978	-1	[M+H-H2O]+	FPWNLURCHDRMHC-UHFFFAOYSA-N	C12H9Cl	C1=CC=C(C=C1)C2=CC=C(C=C2)Cl	Chlorinated biphenyls	132.7529471
4-Chlorobiphenyl|C06584	211.028578	-1	[M+Na]+	FPWNLURCHDRMHC-UHFFFAOYSA-N	C12H9Cl	C1=CC=C(C=C1)C2=CC=C(C=C2)Cl	Chlorinated biphenyls	142.7974828
4-Chlorobiphenyl|C06584	206.073178	-1	[M+NH4]+	FPWNLURCHDRMHC-UHFFFAOYSA-N	C12H9Cl	C1=CC=C(C=C1)C2=CC=C(C=C2)Cl	Chlorinated biphenyls	141.5702605
cis-2,3-Dihydro-2,3-dihydroxy-4'-chlorobiphenyl|C06585	223.0520574	-1	[M+H]+	AUTJOUWLKSMLFP-NWDGAFQWSA-N	C12H11ClO2	C1=C[C@@H]([C@@H](C(=C1)C2=CC=C(C=C2)Cl)O)O	Chlorobenzenes	149.7025487
cis-2,3-Dihydro-2,3-dihydroxy-4'-chlorobiphenyl|C06585	205.0414574	-1	[M+H-H2O]+	AUTJOUWLKSMLFP-NWDGAFQWSA-N	C12H11ClO2	C1=C[C@@H]([C@@H](C(=C1)C2=CC=C(C=C2)Cl)O)O	Chlorobenzenes	145.5383875
cis-2,3-Dihydro-2,3-dihydroxy-4'-chlorobiphenyl|C06585	245.0340574	-1	[M+Na]+	AUTJOUWLKSMLFP-NWDGAFQWSA-N	C12H11ClO2	C1=C[C@@H]([C@@H](C(=C1)C2=CC=C(C=C2)Cl)O)O	Chlorobenzenes	154.6945879
cis-2,3-Dihydro-2,3-dihydroxy-4'-chlorobiphenyl|C06585	240.0786574	-1	[M+NH4]+	AUTJOUWLKSMLFP-NWDGAFQWSA-N	C12H11ClO2	C1=C[C@@H]([C@@H](C(=C1)C2=CC=C(C=C2)Cl)O)O	Chlorobenzenes	153.5779805
2,3-Dihydroxy-4'-chlorobiphenyl|C06586	221.0364073	-1	[M+H]+	DVSRTUCUOATCJD-UHFFFAOYSA-N	C12H9ClO2	C1=CC(=C(C(=C1)O)O)C2=CC=C(C=C2)Cl	Chlorinated biphenyls	145.8018644
2,3-Dihydroxy-4'-chlorobiphenyl|C06586	203.0258073	-1	[M+H-H2O]+	DVSRTUCUOATCJD-UHFFFAOYSA-N	C12H9ClO2	C1=CC(=C(C(=C1)O)O)C2=CC=C(C=C2)Cl	Chlorinated biphenyls	141.5355905
2,3-Dihydroxy-4'-chlorobiphenyl|C06586	243.0184073	-1	[M+Na]+	DVSRTUCUOATCJD-UHFFFAOYSA-N	C12H9ClO2	C1=CC(=C(C(=C1)O)O)C2=CC=C(C=C2)Cl	Chlorinated biphenyls	150.9188655
2,3-Dihydroxy-4'-chlorobiphenyl|C06586	238.0630073	-1	[M+NH4]+	DVSRTUCUOATCJD-UHFFFAOYSA-N	C12H9ClO2	C1=CC(=C(C(=C1)O)O)C2=CC=C(C=C2)Cl	Chlorinated biphenyls	149.7740581
2-Hydroxy-6-oxo-6-(4'-chlorophenyl)-hexa-2,4-dienoate|C06587	253.0262365	-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	153.5977135
2-Hydroxy-6-oxo-6-(4'-chlorophenyl)-hexa-2,4-dienoate|C06587	235.0156365	-1	[M+H-H2O]+	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	149.8393845
2-Hydroxy-6-oxo-6-(4'-chlorophenyl)-hexa-2,4-dienoate|C06587	275.0082365	-1	[M+Na]+	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	158.094134
2-Hydroxy-6-oxo-6-(4'-chlorophenyl)-hexa-2,4-dienoate|C06587	270.0528365	-1	[M+NH4]+	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	157.0892723
Biphenyl|C06588	155.0855504	-1	[M+H]+	ZUOUZKKEUPVFJK-UHFFFAOYSA-N	C12H10	C1=CC=C(C=C1)C2=CC=CC=C2	Biphenyls and derivatives	130.6517013
Biphenyl|C06588	137.0749504	-1	[M+H-H2O]+	ZUOUZKKEUPVFJK-UHFFFAOYSA-N	C12H10	C1=CC=C(C=C1)C2=CC=CC=C2	Biphenyls and derivatives	125.8062924
Biphenyl|C06588	177.0675504	-1	[M+Na]+	ZUOUZKKEUPVFJK-UHFFFAOYSA-N	C12H10	C1=CC=C(C=C1)C2=CC=CC=C2	Biphenyls and derivatives	136.4807998
Biphenyl|C06588	172.1121504	-1	[M+NH4]+	ZUOUZKKEUPVFJK-UHFFFAOYSA-N	C12H10	C1=CC=C(C=C1)C2=CC=CC=C2	Biphenyls and derivatives	135.1749759
cis-2,3-Dihydro-2,3-dihydroxybiphenyl|C06589	189.0910297	-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	143.5127567
cis-2,3-Dihydro-2,3-dihydroxybiphenyl|C06589	171.0804297	-1	[M+H-H2O]+	UMAHGMFKBJHGME-NWDGAFQWSA-N	C12H12O2	C1=CC=C(C=C1)C2=CC=C[C@@H]([C@@H]2O)O	Benzene and substituted derivatives	139.0684024
cis-2,3-Dihydro-2,3-dihydroxybiphenyl|C06589	211.0730297	-1	[M+Na]+	UMAHGMFKBJHGME-NWDGAFQWSA-N	C12H12O2	C1=CC=C(C=C1)C2=CC=C[C@@H]([C@@H]2O)O	Benzene and substituted derivatives	148.8489889
cis-2,3-Dihydro-2,3-dihydroxybiphenyl|C06589	206.1176297	-1	[M+NH4]+	UMAHGMFKBJHGME-NWDGAFQWSA-N	C12H12O2	C1=CC=C(C=C1)C2=CC=C[C@@H]([C@@H]2O)O	Benzene and substituted derivatives	147.6545855
epsilon-Caprolactam|C06593	114.0913641	-1	[M+H]+	JBKVHLHDHHXQEQ-UHFFFAOYSA-N	C6H11NO	C1CCC(=O)NCC1	Caprolactams	122.4569891
epsilon-Caprolactam|C06593	96.0807641	-1	[M+H-H2O]+	JBKVHLHDHHXQEQ-UHFFFAOYSA-N	C6H11NO	C1CCC(=O)NCC1	Caprolactams	117.445805
epsilon-Caprolactam|C06593	136.0733641	-1	[M+Na]+	JBKVHLHDHHXQEQ-UHFFFAOYSA-N	C6H11NO	C1CCC(=O)NCC1	Caprolactams	128.4918582
epsilon-Caprolactam|C06593	131.1179641	-1	[M+NH4]+	JBKVHLHDHHXQEQ-UHFFFAOYSA-N	C6H11NO	C1CCC(=O)NCC1	Caprolactams	127.1393236
1,2,4-Trichlorobenzene|C06594	180.9373332	-1	[M+H]+	PBKONEOXTCPAFI-UHFFFAOYSA-N	C6H3Cl3	C1=CC(=C(C=C1Cl)Cl)Cl	Chlorobenzenes	130.2676981
1,2,4-Trichlorobenzene|C06594	162.9267332	-1	[M+H-H2O]+	PBKONEOXTCPAFI-UHFFFAOYSA-N	C6H3Cl3	C1=CC(=C(C=C1Cl)Cl)Cl	Chlorobenzenes	125.7913463
1,2,4-Trichlorobenzene|C06594	202.9193332	-1	[M+Na]+	PBKONEOXTCPAFI-UHFFFAOYSA-N	C6H3Cl3	C1=CC(=C(C=C1Cl)Cl)Cl	Chlorobenzenes	135.644143
1,2,4-Trichlorobenzene|C06594	197.9639332	-1	[M+NH4]+	PBKONEOXTCPAFI-UHFFFAOYSA-N	C6H3Cl3	C1=CC(=C(C=C1Cl)Cl)Cl	Chlorobenzenes	134.4405649
gamma-Pentachlorocyclohexene|C06596	252.8906886	-1	[M+H]+	MQYAVRUCONBHOR-JSTMLOLSSA-N	C6H5Cl5	C1=C([C@@H]([C@H]([C@H]([C@@H]1Cl)Cl)Cl)Cl)Cl	Vinyl chlorides	145.2892175
gamma-Pentachlorocyclohexene|C06596	234.8800886	-1	[M+H-H2O]+	MQYAVRUCONBHOR-JSTMLOLSSA-N	C6H5Cl5	C1=C([C@@H]([C@H]([C@H]([C@@H]1Cl)Cl)Cl)Cl)Cl	Vinyl chlorides	141.5511898
gamma-Pentachlorocyclohexene|C06596	274.8726886	-1	[M+Na]+	MQYAVRUCONBHOR-JSTMLOLSSA-N	C6H5Cl5	C1=C([C@@H]([C@H]([C@H]([C@@H]1Cl)Cl)Cl)Cl)Cl	Vinyl chlorides	149.7601046
gamma-Pentachlorocyclohexene|C06596	269.9172886	-1	[M+NH4]+	MQYAVRUCONBHOR-JSTMLOLSSA-N	C6H5Cl5	C1=C([C@@H]([C@H]([C@H]([C@@H]1Cl)Cl)Cl)Cl)Cl	Vinyl chlorides	148.7610715
1,3,4,6-Tetrachloro-1,4-cyclohexadiene|C06597	216.9140109	-1	[M+H]+	HKAJKOBDBFGGIU-AWFVSMACSA-N	C6H4Cl4	C1=C([C@@H](C=C([C@@H]1Cl)Cl)Cl)Cl	Vinyl chlorides	139.6809703
1,3,4,6-Tetrachloro-1,4-cyclohexadiene|C06597	198.9034109	-1	[M+H-H2O]+	HKAJKOBDBFGGIU-AWFVSMACSA-N	C6H4Cl4	C1=C([C@@H](C=C([C@@H]1Cl)Cl)Cl)Cl	Vinyl chlorides	135.5910268
1,3,4,6-Tetrachloro-1,4-cyclohexadiene|C06597	238.8960109	-1	[M+Na]+	HKAJKOBDBFGGIU-AWFVSMACSA-N	C6H4Cl4	C1=C([C@@H](C=C([C@@H]1Cl)Cl)Cl)Cl	Vinyl chlorides	144.5830972
1,3,4,6-Tetrachloro-1,4-cyclohexadiene|C06597	233.9406109	-1	[M+NH4]+	HKAJKOBDBFGGIU-AWFVSMACSA-N	C6H4Cl4	C1=C([C@@H](C=C([C@@H]1Cl)Cl)Cl)Cl	Vinyl chlorides	143.4866939
2,4,5-Trichloro-2,5-cyclohexadiene-1-ol|C06598	198.9478979	-1	[M+H]+	KRQUJBMPSDPYMT-UHFFFAOYSA-N	C6H5Cl3O	C1=C(C(C=C(C1O)Cl)Cl)Cl	Chlorohydrins	139.4297254
2,4,5-Trichloro-2,5-cyclohexadiene-1-ol|C06598	180.9372979	-1	[M+H-H2O]+	KRQUJBMPSDPYMT-UHFFFAOYSA-N	C6H5Cl3O	C1=C(C(C=C(C1O)Cl)Cl)Cl	Chlorohydrins	135.2297116
2,4,5-Trichloro-2,5-cyclohexadiene-1-ol|C06598	220.9298979	-1	[M+Na]+	KRQUJBMPSDPYMT-UHFFFAOYSA-N	C6H5Cl3O	C1=C(C(C=C(C1O)Cl)Cl)Cl	Chlorohydrins	144.4670919
2,4,5-Trichloro-2,5-cyclohexadiene-1-ol|C06598	215.9744979	-1	[M+NH4]+	KRQUJBMPSDPYMT-UHFFFAOYSA-N	C6H5Cl3O	C1=C(C(C=C(C1O)Cl)Cl)Cl	Chlorohydrins	143.3401188
2,5-Dichloro-2,5-cyclohexadiene-1,4-diol|C06599	180.9817848	-1	[M+H]+	CPXFTNFOQXXRBF-UHFFFAOYSA-N	C6H6Cl2O2	C1=C(C(C=C(C1O)Cl)O)Cl	Chlorohydrins	138.2893771
2,5-Dichloro-2,5-cyclohexadiene-1,4-diol|C06599	162.9711848	-1	[M+H-H2O]+	CPXFTNFOQXXRBF-UHFFFAOYSA-N	C6H6Cl2O2	C1=C(C(C=C(C1O)Cl)O)Cl	Chlorohydrins	133.9738834
2,5-Dichloro-2,5-cyclohexadiene-1,4-diol|C06599	202.9637848	-1	[M+Na]+	CPXFTNFOQXXRBF-UHFFFAOYSA-N	C6H6Cl2O2	C1=C(C(C=C(C1O)Cl)O)Cl	Chlorohydrins	143.4687511
2,5-Dichloro-2,5-cyclohexadiene-1,4-diol|C06599	198.0083848	-1	[M+NH4]+	CPXFTNFOQXXRBF-UHFFFAOYSA-N	C6H6Cl2O2	C1=C(C(C=C(C1O)Cl)O)Cl	Chlorohydrins	142.3096668
2,5-Dichlorohydroquinone|C06600	178.9661348	-1	[M+H]+	AYNPIRVEWMUJDE-UHFFFAOYSA-N	C6H4Cl2O2	C1=C(C(=CC(=C1Cl)O)Cl)O	1,4-dihydroxy-2-halobenzenoids	133.8029613
2,5-Dichlorohydroquinone|C06600	160.9555348	-1	[M+H-H2O]+	AYNPIRVEWMUJDE-UHFFFAOYSA-N	C6H4Cl2O2	C1=C(C(=CC(=C1Cl)O)Cl)O	1,4-dihydroxy-2-halobenzenoids	129.3844488
2,5-Dichlorohydroquinone|C06600	200.9481348	-1	[M+Na]+	AYNPIRVEWMUJDE-UHFFFAOYSA-N	C6H4Cl2O2	C1=C(C(=CC(=C1Cl)O)Cl)O	1,4-dihydroxy-2-halobenzenoids	139.10856
2,5-Dichlorohydroquinone|C06600	195.9927348	-1	[M+NH4]+	AYNPIRVEWMUJDE-UHFFFAOYSA-N	C6H4Cl2O2	C1=C(C(=CC(=C1Cl)O)Cl)O	1,4-dihydroxy-2-halobenzenoids	137.920976
Chlorohydroquinone|C06601	145.0051071	-1	[M+H]+	AJPXTSMULZANCB-UHFFFAOYSA-N	C6H5ClO2	C1=CC(=C(C=C1O)Cl)O	1,4-dihydroxy-2-halobenzenoids	128.8874921
Chlorohydroquinone|C06601	126.9945071	-1	[M+H-H2O]+	AJPXTSMULZANCB-UHFFFAOYSA-N	C6H5ClO2	C1=CC(=C(C=C1O)Cl)O	1,4-dihydroxy-2-halobenzenoids	124.2011115
Chlorohydroquinone|C06601	166.9871071	-1	[M+Na]+	AJPXTSMULZANCB-UHFFFAOYSA-N	C6H5ClO2	C1=CC(=C(C=C1O)Cl)O	1,4-dihydroxy-2-halobenzenoids	134.522561
Chlorohydroquinone|C06601	162.0317071	-1	[M+NH4]+	AJPXTSMULZANCB-UHFFFAOYSA-N	C6H5ClO2	C1=CC(=C(C=C1O)Cl)O	1,4-dihydroxy-2-halobenzenoids	133.260469
2,5-Dichlorophenol|C06602	162.9712201	-1	[M+H]+	RANCECPPZPIPNO-UHFFFAOYSA-N	C6H4Cl2O	C1=CC(=C(C=C1Cl)O)Cl	Dichlorobenzenes	129.8620661
2,5-Dichlorophenol|C06602	144.9606201	-1	[M+H-H2O]+	RANCECPPZPIPNO-UHFFFAOYSA-N	C6H4Cl2O	C1=CC(=C(C=C1Cl)O)Cl	Dichlorobenzenes	125.2818095
2,5-Dichlorophenol|C06602	184.9532201	-1	[M+Na]+	RANCECPPZPIPNO-UHFFFAOYSA-N	C6H4Cl2O	C1=CC(=C(C=C1Cl)O)Cl	Dichlorobenzenes	135.3663789
2,5-Dichlorophenol|C06602	179.9978201	-1	[M+NH4]+	RANCECPPZPIPNO-UHFFFAOYSA-N	C6H4Cl2O	C1=CC(=C(C=C1Cl)O)Cl	Dichlorobenzenes	134.1338779
cis,cis-4-Hydroxymuconic semialdehyde|C06603	143.0339087	-1	[M+H]+	RJJITLLPAKUQGB-BXTBVDPRSA-N	C6H6O4	C(=C\C(=O)O)\C(=O)/C=C/O	Medium-chain keto acids and derivatives	131.4811006
cis,cis-4-Hydroxymuconic semialdehyde|C06603	125.0233087	-1	[M+H-H2O]+	RJJITLLPAKUQGB-BXTBVDPRSA-N	C6H6O4	C(=C\C(=O)O)\C(=O)/C=C/O	Medium-chain keto acids and derivatives	127.3284961
cis,cis-4-Hydroxymuconic semialdehyde|C06603	165.0159087	-1	[M+Na]+	RJJITLLPAKUQGB-BXTBVDPRSA-N	C6H6O4	C(=C\C(=O)O)\C(=O)/C=C/O	Medium-chain keto acids and derivatives	136.467376
cis,cis-4-Hydroxymuconic semialdehyde|C06603	160.0605087	-1	[M+NH4]+	RJJITLLPAKUQGB-BXTBVDPRSA-N	C6H6O4	C(=C\C(=O)O)\C(=O)/C=C/O	Medium-chain keto acids and derivatives	135.3512734
Parathion|C06604	292.0403303	-1	[M+H]+	LCCNCVORNKJIRZ-UHFFFAOYSA-N	C10H14NO5PS	CCOP(=S)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-]	Phenyl thiophosphates	159.6762305
Parathion|C06604	274.0297303	-1	[M+H-H2O]+	LCCNCVORNKJIRZ-UHFFFAOYSA-N	C10H14NO5PS	CCOP(=S)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-]	Phenyl thiophosphates	156.5363714
Parathion|C06604	314.0223303	-1	[M+Na]+	LCCNCVORNKJIRZ-UHFFFAOYSA-N	C10H14NO5PS	CCOP(=S)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-]	Phenyl thiophosphates	163.4176377
Parathion|C06604	309.0669303	-1	[M+NH4]+	LCCNCVORNKJIRZ-UHFFFAOYSA-N	C10H14NO5PS	CCOP(=S)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-]	Phenyl thiophosphates	162.5829794
Aminoparathion|C06605	262.0661511	-1	[M+H]+	XIZOTXGJXSTQDI-UHFFFAOYSA-N	C10H16NO3PS	CCOP(=S)(OCC)OC1=CC=C(C=C1)N	Phenyl thiophosphates	155.2915452
Aminoparathion|C06605	244.0555511	-1	[M+H-H2O]+	XIZOTXGJXSTQDI-UHFFFAOYSA-N	C10H16NO3PS	CCOP(=S)(OCC)OC1=CC=C(C=C1)N	Phenyl thiophosphates	151.951841
Aminoparathion|C06605	284.0481511	-1	[M+Na]+	XIZOTXGJXSTQDI-UHFFFAOYSA-N	C10H16NO3PS	CCOP(=S)(OCC)OC1=CC=C(C=C1)N	Phenyl thiophosphates	159.2775833
Aminoparathion|C06605	279.0927511	-1	[M+NH4]+	XIZOTXGJXSTQDI-UHFFFAOYSA-N	C10H16NO3PS	CCOP(=S)(OCC)OC1=CC=C(C=C1)N	Phenyl thiophosphates	158.387715
Paraoxon|C06606	276.0631739	-1	[M+H]+	WYMSBXTXOHUIGT-UHFFFAOYSA-N	C10H14NO6P	CCOP(=O)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-]	Nitrobenzenes	159.8183622
Paraoxon|C06606	258.0525739	-1	[M+H-H2O]+	WYMSBXTXOHUIGT-UHFFFAOYSA-N	C10H14NO6P	CCOP(=O)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-]	Nitrobenzenes	156.3528553
Paraoxon|C06606	298.0451739	-1	[M+Na]+	WYMSBXTXOHUIGT-UHFFFAOYSA-N	C10H14NO6P	CCOP(=O)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-]	Nitrobenzenes	163.9565826
Paraoxon|C06606	293.0897739	-1	[M+NH4]+	WYMSBXTXOHUIGT-UHFFFAOYSA-N	C10H14NO6P	CCOP(=O)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-]	Nitrobenzenes	163.03254
Diethylthiophosphoric acid|C06607	171.0239519	-1	[M+H]+	PKUWKAXTAVNIJR-UHFFFAOYSA-N	C4H11O3PS	CCOP(=S)(O)OCC	Thiophosphate diesters	133.3053918
Diethylthiophosphoric acid|C06607	153.0133519	-1	[M+H-H2O]+	PKUWKAXTAVNIJR-UHFFFAOYSA-N	C4H11O3PS	CCOP(=S)(O)OCC	Thiophosphate diesters	129.6438651
Diethylthiophosphoric acid|C06607	193.0059519	-1	[M+Na]+	PKUWKAXTAVNIJR-UHFFFAOYSA-N	C4H11O3PS	CCOP(=S)(O)OCC	Thiophosphate diesters	137.6911249
Diethylthiophosphoric acid|C06607	188.0505519	-1	[M+NH4]+	PKUWKAXTAVNIJR-UHFFFAOYSA-N	C4H11O3PS	CCOP(=S)(O)OCC	Thiophosphate diesters	136.7105041
Diethylphosphoric acid|C06608	155.0467956	-1	[M+H]+	UCQFCFPECQILOL-UHFFFAOYSA-N	C4H11O4P	CCOP(=O)(O)OCC	Dialkyl phosphates	136.5585089
Diethylphosphoric acid|C06608	137.0361956	-1	[M+H-H2O]+	UCQFCFPECQILOL-UHFFFAOYSA-N	C4H11O4P	CCOP(=O)(O)OCC	Dialkyl phosphates	132.5875284
Diethylphosphoric acid|C06608	177.0287956	-1	[M+Na]+	UCQFCFPECQILOL-UHFFFAOYSA-N	C4H11O4P	CCOP(=O)(O)OCC	Dialkyl phosphates	141.3223063
Diethylphosphoric acid|C06608	172.0733956	-1	[M+NH4]+	UCQFCFPECQILOL-UHFFFAOYSA-N	C4H11O4P	CCOP(=O)(O)OCC	Dialkyl phosphates	140.2564299
trans-1,3-Dichloropropene|C06609	110.9763055	-1	[M+H]+	UOORRWUZONOOLO-OWOJBTEDSA-N	C3H4Cl2	C(/C=C/Cl)Cl	Vinyl chlorides	125.7213605
trans-1,3-Dichloropropene|C06609	92.9657055	-1	[M+H-H2O]+	UOORRWUZONOOLO-OWOJBTEDSA-N	C3H4Cl2	C(/C=C/Cl)Cl	Vinyl chlorides	121.4136932
trans-1,3-Dichloropropene|C06609	132.9583055	-1	[M+Na]+	UOORRWUZONOOLO-OWOJBTEDSA-N	C3H4Cl2	C(/C=C/Cl)Cl	Vinyl chlorides	130.9011015
trans-1,3-Dichloropropene|C06609	128.0029055	-1	[M+NH4]+	UOORRWUZONOOLO-OWOJBTEDSA-N	C3H4Cl2	C(/C=C/Cl)Cl	Vinyl chlorides	129.7409875
trans-3-Chloro-2-propene-1-ol|C06611	93.0101925	-1	[M+H]+	HJGHXDNIPAWLLE-OWOJBTEDSA-N	C3H5ClO	C(/C=C/Cl)O	Vinyl chlorides	124.9831518
trans-3-Chloro-2-propene-1-ol|C06611	74.9995925	-1	[M+H-H2O]+	HJGHXDNIPAWLLE-OWOJBTEDSA-N	C3H5ClO	C(/C=C/Cl)O	Vinyl chlorides	120.5815274
trans-3-Chloro-2-propene-1-ol|C06611	114.9921925	-1	[M+Na]+	HJGHXDNIPAWLLE-OWOJBTEDSA-N	C3H5ClO	C(/C=C/Cl)O	Vinyl chlorides	130.2788299
trans-3-Chloro-2-propene-1-ol|C06611	110.0367925	-1	[M+NH4]+	HJGHXDNIPAWLLE-OWOJBTEDSA-N	C3H5ClO	C(/C=C/Cl)O	Vinyl chlorides	129.0924621
trans-3-Chloroallyl aldehyde|C06613	90.99454242	-1	[M+H]+	ZSOPPQGHWJVKJB-OWOJBTEDSA-N	C3H3ClO	C(=C/Cl)\C=O	Enals	124.4208915
trans-3-Chloroallyl aldehyde|C06613	72.98394242	-1	[M+H-H2O]+	ZSOPPQGHWJVKJB-OWOJBTEDSA-N	C3H3ClO	C(=C/Cl)\C=O	Enals	119.9968295
trans-3-Chloroallyl aldehyde|C06613	112.9765424	-1	[M+Na]+	ZSOPPQGHWJVKJB-OWOJBTEDSA-N	C3H3ClO	C(=C/Cl)\C=O	Enals	129.7441644
trans-3-Chloroallyl aldehyde|C06613	108.0211424	-1	[M+NH4]+	ZSOPPQGHWJVKJB-OWOJBTEDSA-N	C3H3ClO	C(=C/Cl)\C=O	Enals	128.5515564
trans-3-Chloroacrylic acid|C06614	106.989457	-1	[M+H]+	MHMUCYJKZUZMNJ-OWOJBTEDSA-N	C3H3ClO2	C(=C/Cl)\C(=O)O	Acrylic acids and derivatives	126.2389961
trans-3-Chloroacrylic acid|C06614	88.978857	-1	[M+H-H2O]+	MHMUCYJKZUZMNJ-OWOJBTEDSA-N	C3H3ClO2	C(=C/Cl)\C(=O)O	Acrylic acids and derivatives	121.8977034
trans-3-Chloroacrylic acid|C06614	128.971457	-1	[M+Na]+	MHMUCYJKZUZMNJ-OWOJBTEDSA-N	C3H3ClO2	C(=C/Cl)\C(=O)O	Acrylic acids and derivatives	131.45938
trans-3-Chloroacrylic acid|C06614	124.016057	-1	[M+NH4]+	MHMUCYJKZUZMNJ-OWOJBTEDSA-N	C3H3ClO2	C(=C/Cl)\C(=O)O	Acrylic acids and derivatives	130.2901428
Erythromycin C|C06616	720.4528917	-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	257.799173
Erythromycin C|C06616	702.4422917	-1	[M+H-H2O]+	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	257.2506204
Erythromycin C|C06616	742.4348917	-1	[M+Na]+	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	258.4004019
Erythromycin C|C06616	737.4794917	-1	[M+NH4]+	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	258.2713986
dTDP-3,4-dioxo-2,6-dideoxy-D-glucose|C06620	529.0619268	-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	208.835533
dTDP-3,4-dioxo-2,6-dideoxy-D-glucose|C06620	511.0513268	-1	[M+H-H2O]+	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	207.1079947
dTDP-3,4-dioxo-2,6-dideoxy-D-glucose|C06620	551.0439268	-1	[M+Na]+	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	210.851566
dTDP-3,4-dioxo-2,6-dideoxy-D-glucose|C06620	546.0885268	-1	[M+NH4]+	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	210.4059706
dTDP-4-oxo-2,6-dideoxy-L-allose|C06622	531.0775769	-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	210.0398406
dTDP-4-oxo-2,6-dideoxy-L-allose|C06622	513.0669769	-1	[M+H-H2O]+	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	208.3474306
dTDP-4-oxo-2,6-dideoxy-L-allose|C06622	553.0595769	-1	[M+Na]+	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	212.0131778
dTDP-4-oxo-2,6-dideoxy-L-allose|C06622	548.1041769	-1	[M+NH4]+	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	211.5771893
Oxytetracycline|C06624	461.1554805	-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	204.04542
Oxytetracycline|C06624	443.1448805	-1	[M+H-H2O]+	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	201.8493506
Oxytetracycline|C06624	483.1374805	-1	[M+Na]+	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	206.6337015
Oxytetracycline|C06624	478.1820805	-1	[M+NH4]+	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	206.0590789
Malonamoyl-CoA|C06625	853.1388876	-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	253.4867668
Malonamoyl-CoA|C06625	835.1282876	-1	[M+H-H2O]+	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	253.8992398
Malonamoyl-CoA|C06625	875.1208876	-1	[M+Na]+	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	252.9187354
Malonamoyl-CoA|C06625	870.1654876	-1	[M+NH4]+	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	253.0529416
4-Ketoanhydrochlortetracycline|C06626	432.0480942	-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	194.0825415
4-Ketoanhydrochlortetracycline|C06626	414.0374942	-1	[M+H-H2O]+	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	191.5526717
4-Ketoanhydrochlortetracycline|C06626	454.0300942	-1	[M+Na]+	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	197.076533
4-Ketoanhydrochlortetracycline|C06626	449.0746942	-1	[M+NH4]+	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	196.4106224
4-Keto-anhydrotetracycline|C06627	398.0870666	-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	189.9682784
4-Keto-anhydrotetracycline|C06627	380.0764666	-1	[M+H-H2O]+	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	187.1995248
4-Keto-anhydrotetracycline|C06627	420.0690666	-1	[M+Na]+	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	193.2538559
4-Keto-anhydrotetracycline|C06627	415.1136666	-1	[M+NH4]+	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	192.5222176
4-Hydroxy-6-methylpretetramide|C06628	382.0921519	-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	188.3758315
4-Hydroxy-6-methylpretetramide|C06628	364.0815519	-1	[M+H-H2O]+	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	185.4226581
4-Hydroxy-6-methylpretetramide|C06628	404.0741519	-1	[M+Na]+	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	191.8860374
4-Hydroxy-6-methylpretetramide|C06628	399.1187519	-1	[M+NH4]+	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	191.1038097
6-Methylpretetramide|C06629	366.0972373	-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	185.4028576
6-Methylpretetramide|C06629	348.0866373	-1	[M+H-H2O]+	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	182.3292606
6-Methylpretetramide|C06629	388.0792373	-1	[M+Na]+	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	189.0602473
6-Methylpretetramide|C06629	383.1238373	-1	[M+NH4]+	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	188.2448237
3-O-alpha-Mycarosylerythronolide B|C06630	547.3476982	-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	230.0222828
3-O-alpha-Mycarosylerythronolide B|C06630	529.3370982	-1	[M+H-H2O]+	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	228.5016881
3-O-alpha-Mycarosylerythronolide B|C06630	569.3296982	-1	[M+Na]+	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	231.7947331
3-O-alpha-Mycarosylerythronolide B|C06630	564.3742982	-1	[M+NH4]+	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	231.403181
Erythromycin D|C06633	704.457977	-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	256.5856734
Erythromycin D|C06633	686.447377	-1	[M+H-H2O]+	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	255.9693642
Erythromycin D|C06633	726.439977	-1	[M+Na]+	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	257.2686549
Erythromycin D|C06633	721.484577	-1	[M+NH4]+	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	257.1213146
Erythromycin E|C06634	748.4478063	-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	258.7866414
Erythromycin E|C06634	730.4372063	-1	[M+H-H2O]+	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	258.310801
Erythromycin E|C06634	770.4298063	-1	[M+Na]+	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	259.3025845
Erythromycin E|C06634	765.4744063	-1	[M+NH4]+	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	259.1924735
Erythronolide B|C06635	403.2690539	-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	199.4881399
Erythronolide B|C06635	385.2584539	-1	[M+H-H2O]+	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	196.8651283
Erythronolide B|C06635	425.2510539	-1	[M+Na]+	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	202.5991167
Erythronolide B|C06635	420.2956539	-1	[M+NH4]+	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	201.9065205
TDE|C06636	318.9609611	-1	[M+H]+	AHJKRLASYNVKDZ-UHFFFAOYSA-N	C14H10Cl4	C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl	Diphenylmethanes	162.3629328
TDE|C06636	300.9503611	-1	[M+H-H2O]+	AHJKRLASYNVKDZ-UHFFFAOYSA-N	C14H10Cl4	C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl	Diphenylmethanes	158.8843318
TDE|C06636	340.9429611	-1	[M+Na]+	AHJKRLASYNVKDZ-UHFFFAOYSA-N	C14H10Cl4	C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl	Diphenylmethanes	166.5152509
TDE|C06636	335.9875611	-1	[M+NH4]+	AHJKRLASYNVKDZ-UHFFFAOYSA-N	C14H10Cl4	C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl	Diphenylmethanes	165.588208
1-Chloro-2,2-bis(4'-chlorophenyl)ethylene|C06637	282.9842834	-1	[M+H]+	LNKQQZFLNUVWQQ-UHFFFAOYSA-N	C14H9Cl3	C1=CC(=CC=C1C(=CCl)C2=CC=C(C=C2)Cl)Cl	Diphenylmethanes	156.7236813
1-Chloro-2,2-bis(4'-chlorophenyl)ethylene|C06637	264.9736834	-1	[M+H-H2O]+	LNKQQZFLNUVWQQ-UHFFFAOYSA-N	C14H9Cl3	C1=CC(=CC=C1C(=CCl)C2=CC=C(C=C2)Cl)Cl	Diphenylmethanes	152.9114702
1-Chloro-2,2-bis(4'-chlorophenyl)ethylene|C06637	304.9662834	-1	[M+Na]+	LNKQQZFLNUVWQQ-UHFFFAOYSA-N	C14H9Cl3	C1=CC(=CC=C1C(=CCl)C2=CC=C(C=C2)Cl)Cl	Diphenylmethanes	161.2838981
1-Chloro-2,2-bis(4'-chlorophenyl)ethylene|C06637	300.0108834	-1	[M+NH4]+	LNKQQZFLNUVWQQ-UHFFFAOYSA-N	C14H9Cl3	C1=CC(=CC=C1C(=CCl)C2=CC=C(C=C2)Cl)Cl	Diphenylmethanes	160.2648423
1-Chloro-2,2-bis(4'-chlorophenyl)ethane|C06638	284.9999335	-1	[M+H]+	CHBOSHOWERDCMH-UHFFFAOYSA-N	C14H11Cl3	C1=CC(=CC=C1C(CCl)C2=CC=C(C=C2)Cl)Cl	Diphenylmethanes	157.349736
1-Chloro-2,2-bis(4'-chlorophenyl)ethane|C06638	266.9893335	-1	[M+H-H2O]+	CHBOSHOWERDCMH-UHFFFAOYSA-N	C14H11Cl3	C1=CC(=CC=C1C(CCl)C2=CC=C(C=C2)Cl)Cl	Diphenylmethanes	153.5865017
1-Chloro-2,2-bis(4'-chlorophenyl)ethane|C06638	306.9819335	-1	[M+Na]+	CHBOSHOWERDCMH-UHFFFAOYSA-N	C14H11Cl3	C1=CC(=CC=C1C(CCl)C2=CC=C(C=C2)Cl)Cl	Diphenylmethanes	161.8502952
1-Chloro-2,2-bis(4'-chlorophenyl)ethane|C06638	302.0265335	-1	[M+NH4]+	CHBOSHOWERDCMH-UHFFFAOYSA-N	C14H11Cl3	C1=CC(=CC=C1C(CCl)C2=CC=C(C=C2)Cl)Cl	Diphenylmethanes	160.8446755
2,2-Bis(4'-chlorophenyl)ethanol|C06639	267.0338205	-1	[M+H]+	ZVIDYKRNLNAXFT-UHFFFAOYSA-N	C14H12Cl2O	C1=CC(=CC=C1C(CO)C2=CC=C(C=C2)Cl)Cl	Diphenylmethanes	156.2316954
2,2-Bis(4'-chlorophenyl)ethanol|C06639	249.0232205	-1	[M+H-H2O]+	ZVIDYKRNLNAXFT-UHFFFAOYSA-N	C14H12Cl2O	C1=CC(=CC=C1C(CO)C2=CC=C(C=C2)Cl)Cl	Diphenylmethanes	152.3618719
2,2-Bis(4'-chlorophenyl)ethanol|C06639	289.0158205	-1	[M+Na]+	ZVIDYKRNLNAXFT-UHFFFAOYSA-N	C14H12Cl2O	C1=CC(=CC=C1C(CO)C2=CC=C(C=C2)Cl)Cl	Diphenylmethanes	160.8627224
2,2-Bis(4'-chlorophenyl)ethanol|C06639	284.0604205	-1	[M+NH4]+	ZVIDYKRNLNAXFT-UHFFFAOYSA-N	C14H12Cl2O	C1=CC(=CC=C1C(CO)C2=CC=C(C=C2)Cl)Cl	Diphenylmethanes	159.8276587
Bis(4'-chlorophenyl)acetate|C06640	281.013085	-1	[M+H]+	YIOCIFXUGBYCJR-UHFFFAOYSA-N	C14H10Cl2O2	C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(=O)O)Cl	Diphenylmethanes	158.4582662
Bis(4'-chlorophenyl)acetate|C06640	263.002485	-1	[M+H-H2O]+	YIOCIFXUGBYCJR-UHFFFAOYSA-N	C14H10Cl2O2	C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(=O)O)Cl	Diphenylmethanes	154.6854546
Bis(4'-chlorophenyl)acetate|C06640	302.995085	-1	[M+Na]+	YIOCIFXUGBYCJR-UHFFFAOYSA-N	C14H10Cl2O2	C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(=O)O)Cl	Diphenylmethanes	162.9702677
Bis(4'-chlorophenyl)acetate|C06640	298.039685	-1	[M+NH4]+	YIOCIFXUGBYCJR-UHFFFAOYSA-N	C14H10Cl2O2	C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(=O)O)Cl	Diphenylmethanes	161.9620926
Bis(4'-chlorophenyl)methane|C06641	237.0232558	-1	[M+H]+	LQGSWLJZAKVBJH-UHFFFAOYSA-N	C13H10Cl2	C1=CC(=CC=C1CC2=CC=C(C=C2)Cl)Cl	Diphenylmethanes	147.5508294
Bis(4'-chlorophenyl)methane|C06641	219.0126558	-1	[M+H-H2O]+	LQGSWLJZAKVBJH-UHFFFAOYSA-N	C13H10Cl2	C1=CC(=CC=C1CC2=CC=C(C=C2)Cl)Cl	Diphenylmethanes	143.390191
Bis(4'-chlorophenyl)methane|C06641	259.0052558	-1	[M+Na]+	LQGSWLJZAKVBJH-UHFFFAOYSA-N	C13H10Cl2	C1=CC(=CC=C1CC2=CC=C(C=C2)Cl)Cl	Diphenylmethanes	152.5386004
Bis(4'-chlorophenyl)methane|C06641	254.0498558	-1	[M+NH4]+	LQGSWLJZAKVBJH-UHFFFAOYSA-N	C13H10Cl2	C1=CC(=CC=C1CC2=CC=C(C=C2)Cl)Cl	Diphenylmethanes	151.422951
unsym-Bis(4'-chlorophenyl)ethylene|C06642	249.0232558	-1	[M+H]+	IEAUXBMXWDAYID-UHFFFAOYSA-N	C14H10Cl2	C=C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl	Diphenylmethanes	150.4295033
unsym-Bis(4'-chlorophenyl)ethylene|C06642	231.0126558	-1	[M+H-H2O]+	IEAUXBMXWDAYID-UHFFFAOYSA-N	C14H10Cl2	C=C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl	Diphenylmethanes	146.2831625
unsym-Bis(4'-chlorophenyl)ethylene|C06642	271.0052558	-1	[M+Na]+	IEAUXBMXWDAYID-UHFFFAOYSA-N	C14H10Cl2	C=C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl	Diphenylmethanes	155.3993994
unsym-Bis(4'-chlorophenyl)ethylene|C06642	266.0498558	-1	[M+NH4]+	IEAUXBMXWDAYID-UHFFFAOYSA-N	C14H10Cl2	C=C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl	Diphenylmethanes	154.2878189
4,4'-Dichlorobenzophenone|C06643	251.0025203	-1	[M+H]+	OKISUZLXOYGIFP-UHFFFAOYSA-N	C13H8Cl2O	C1=CC(=CC=C1C(=O)C2=CC=C(C=C2)Cl)Cl	Benzophenones	150.7254294
4,4'-Dichlorobenzophenone|C06643	232.9919203	-1	[M+H-H2O]+	OKISUZLXOYGIFP-UHFFFAOYSA-N	C13H8Cl2O	C1=CC(=CC=C1C(=O)C2=CC=C(C=C2)Cl)Cl	Benzophenones	146.6544019
4,4'-Dichlorobenzophenone|C06643	272.9845203	-1	[M+Na]+	OKISUZLXOYGIFP-UHFFFAOYSA-N	C13H8Cl2O	C1=CC(=CC=C1C(=O)C2=CC=C(C=C2)Cl)Cl	Benzophenones	155.6027876
4,4'-Dichlorobenzophenone|C06643	268.0291203	-1	[M+NH4]+	OKISUZLXOYGIFP-UHFFFAOYSA-N	C13H8Cl2O	C1=CC(=CC=C1C(=O)C2=CC=C(C=C2)Cl)Cl	Benzophenones	154.5121258
1,1-Dichloro-2-(dihydroxy-4'-chlorophenyl)-2-(4'-chlorophenyl)ethylene|C06644	348.9351403	-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	168.4389041
1,1-Dichloro-2-(dihydroxy-4'-chlorophenyl)-2-(4'-chlorophenyl)ethylene|C06644	330.9245403	-1	[M+H-H2O]+	FLLUEFJGXSALFO-UHFFFAOYSA-N	C14H8Cl4O2	C1=CC(=CC=C1C(=C(Cl)Cl)C2=C(C(=C(C=C2)Cl)O)O)Cl	Diphenylmethanes	165.1633458
1,1-Dichloro-2-(dihydroxy-4'-chlorophenyl)-2-(4'-chlorophenyl)ethylene|C06644	370.9171403	-1	[M+Na]+	FLLUEFJGXSALFO-UHFFFAOYSA-N	C14H8Cl4O2	C1=CC(=CC=C1C(=C(Cl)Cl)C2=C(C(=C(C=C2)Cl)O)O)Cl	Diphenylmethanes	172.34222
1,1-Dichloro-2-(dihydroxy-4'-chlorophenyl)-2-(4'-chlorophenyl)ethylene|C06644	365.9617403	-1	[M+NH4]+	FLLUEFJGXSALFO-UHFFFAOYSA-N	C14H8Cl4O2	C1=CC(=CC=C1C(=C(Cl)Cl)C2=C(C(=C(C=C2)Cl)O)O)Cl	Diphenylmethanes	171.4714173
6-Oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8-trichloroocta-2E,4E,7E-trienoate|C06645	380.9249695	-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	175.4655159
6-Oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8-trichloroocta-2E,4E,7E-trienoate|C06645	362.9143695	-1	[M+H-H2O]+	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	172.6109453
6-Oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8-trichloroocta-2E,4E,7E-trienoate|C06645	402.9069695	-1	[M+Na]+	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	178.8560152
6-Oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8-trichloroocta-2E,4E,7E-trienoate|C06645	397.9515695	-1	[M+NH4]+	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	178.1007101
2-(4'-Chlorophenyl)-3,3-dichloropropenoate|C06646	250.9428125	-1	[M+H]+	VENGXMIQYSHOTO-UHFFFAOYSA-N	C9H5Cl3O2	C1=CC(=CC=C1C(=C(Cl)Cl)C(=O)O)Cl	Chlorobenzenes	146.2171108
2-(4'-Chlorophenyl)-3,3-dichloropropenoate|C06646	232.9322125	-1	[M+H-H2O]+	VENGXMIQYSHOTO-UHFFFAOYSA-N	C9H5Cl3O2	C1=CC(=CC=C1C(=C(Cl)Cl)C(=O)O)Cl	Chlorobenzenes	142.4307942
2-(4'-Chlorophenyl)-3,3-dichloropropenoate|C06646	272.9248125	-1	[M+Na]+	VENGXMIQYSHOTO-UHFFFAOYSA-N	C9H5Cl3O2	C1=CC(=CC=C1C(=C(Cl)Cl)C(=O)O)Cl	Chlorobenzenes	150.7472684
2-(4'-Chlorophenyl)-3,3-dichloropropenoate|C06646	267.9694125	-1	[M+NH4]+	VENGXMIQYSHOTO-UHFFFAOYSA-N	C9H5Cl3O2	C1=CC(=CC=C1C(=C(Cl)Cl)C(=O)O)Cl	Chlorobenzenes	149.7348428
4-Chloroacetophenone|C06647	155.0258426	-1	[M+H]+	BUZYGTVTZYSBCU-UHFFFAOYSA-N	C8H7ClO	CC(=O)C1=CC=C(C=C1)Cl	Alkyl-phenylketones	129.060633
4-Chloroacetophenone|C06647	137.0152426	-1	[M+H-H2O]+	BUZYGTVTZYSBCU-UHFFFAOYSA-N	C8H7ClO	CC(=O)C1=CC=C(C=C1)Cl	Alkyl-phenylketones	124.4277994
4-Chloroacetophenone|C06647	177.0078426	-1	[M+Na]+	BUZYGTVTZYSBCU-UHFFFAOYSA-N	C8H7ClO	CC(=O)C1=CC=C(C=C1)Cl	Alkyl-phenylketones	134.6296617
4-Chloroacetophenone|C06647	172.0524426	-1	[M+NH4]+	BUZYGTVTZYSBCU-UHFFFAOYSA-N	C8H7ClO	CC(=O)C1=CC=C(C=C1)Cl	Alkyl-phenylketones	133.3825209
4-Chlorobenzaldehyde|C06648	141.0101925	-1	[M+H]+	AVPYQKSLYISFPO-UHFFFAOYSA-N	C7H5ClO	C1=CC(=CC=C1C=O)Cl	Benzoyl derivatives	126.9342348
4-Chlorobenzaldehyde|C06648	122.9995925	-1	[M+H-H2O]+	AVPYQKSLYISFPO-UHFFFAOYSA-N	C7H5ClO	C1=CC(=CC=C1C=O)Cl	Benzoyl derivatives	122.2170389
4-Chlorobenzaldehyde|C06648	162.9921925	-1	[M+Na]+	AVPYQKSLYISFPO-UHFFFAOYSA-N	C7H5ClO	C1=CC(=CC=C1C=O)Cl	Benzoyl derivatives	132.6072445
4-Chlorobenzaldehyde|C06648	158.0367925	-1	[M+NH4]+	AVPYQKSLYISFPO-UHFFFAOYSA-N	C7H5ClO	C1=CC(=CC=C1C=O)Cl	Benzoyl derivatives	131.3365686
cis-2,3-Dihydrodiol 1,1,1-Trichloro-2,2-bis(4'-chlorophenyl)ethane|C06649	386.9274681	-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	175.6302075
cis-2,3-Dihydrodiol 1,1,1-Trichloro-2,2-bis(4'-chlorophenyl)ethane|C06649	368.9168681	-1	[M+H-H2O]+	GSABQSGIWIDCHM-LWNNLKQOSA-N	C14H11Cl5O2	C1=CC(=CC=C1C(C2=CC=C([C@H]([C@H]2O)O)Cl)C(Cl)(Cl)Cl)Cl	Chlorobenzenes	172.8233624
cis-2,3-Dihydrodiol 1,1,1-Trichloro-2,2-bis(4'-chlorophenyl)ethane|C06649	408.9094681	-1	[M+Na]+	GSABQSGIWIDCHM-LWNNLKQOSA-N	C14H11Cl5O2	C1=CC(=CC=C1C(C2=CC=C([C@H]([C@H]2O)O)Cl)C(Cl)(Cl)Cl)Cl	Chlorobenzenes	178.961455
cis-2,3-Dihydrodiol 1,1,1-Trichloro-2,2-bis(4'-chlorophenyl)ethane|C06649	403.9540681	-1	[M+NH4]+	GSABQSGIWIDCHM-LWNNLKQOSA-N	C14H11Cl5O2	C1=CC(=CC=C1C(C2=CC=C([C@H]([C@H]2O)O)Cl)C(Cl)(Cl)Cl)Cl	Chlorobenzenes	178.2196018
2,3-Dihydroxy 1,1,1-Trichloro-2,2-bis(4'-chlorophenyl)ethane|C06650	384.911818	-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	172.5243502
2,3-Dihydroxy 1,1,1-Trichloro-2,2-bis(4'-chlorophenyl)ethane|C06650	366.901218	-1	[M+H-H2O]+	WCDSWTZUKCXFRE-UHFFFAOYSA-N	C14H9Cl5O2	C1=CC(=CC=C1C(C2=C(C(=C(C=C2)Cl)O)O)C(Cl)(Cl)Cl)Cl	Diphenylmethanes	169.6120913
2,3-Dihydroxy 1,1,1-Trichloro-2,2-bis(4'-chlorophenyl)ethane|C06650	406.893818	-1	[M+Na]+	WCDSWTZUKCXFRE-UHFFFAOYSA-N	C14H9Cl5O2	C1=CC(=CC=C1C(C2=C(C(=C(C=C2)Cl)O)O)C(Cl)(Cl)Cl)Cl	Diphenylmethanes	175.9845692
2,3-Dihydroxy 1,1,1-Trichloro-2,2-bis(4'-chlorophenyl)ethane|C06650	401.938418	-1	[M+NH4]+	WCDSWTZUKCXFRE-UHFFFAOYSA-N	C14H9Cl5O2	C1=CC(=CC=C1C(C2=C(C(=C(C=C2)Cl)O)O)C(Cl)(Cl)Cl)Cl	Diphenylmethanes	175.2136142
6-Oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8,8-tetrachloroocta-2E,4E-dienoate|C06651	416.9016472	-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	178.8509863
6-Oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8,8-tetrachloroocta-2E,4E-dienoate|C06651	398.8910472	-1	[M+H-H2O]+	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	176.3317419
6-Oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8,8-tetrachloroocta-2E,4E-dienoate|C06651	438.8836472	-1	[M+Na]+	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	181.8328307
6-Oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8,8-tetrachloroocta-2E,4E-dienoate|C06651	433.9282472	-1	[M+NH4]+	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	181.1695807
Erythromycin B|C06653	718.4736271	-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	258.775283
Erythromycin B|C06653	700.4630271	-1	[M+H-H2O]+	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	258.2106394
Erythromycin B|C06653	740.4556271	-1	[M+Na]+	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	259.3969215
Erythromycin B|C06653	735.5002271	-1	[M+NH4]+	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	259.2632439
4-Amino-anhydrotetracycline|C06654	399.1187011	-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	191.6063029
4-Amino-anhydrotetracycline|C06654	381.1081011	-1	[M+H-H2O]+	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	188.8926936
4-Amino-anhydrotetracycline|C06654	421.1007011	-1	[M+Na]+	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	194.8247942
4-Amino-anhydrotetracycline|C06654	416.1453011	-1	[M+NH4]+	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	194.108257
L-N2-(2-Carboxyethyl)arginine|C06655	247.1401052	-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	154.1393533
L-N2-(2-Carboxyethyl)arginine|C06655	229.1295052	-1	[M+H-H2O]+	OHWCFZJEIHZWMN-LURJTMIESA-N	C9H18N4O4	C(C[C@@H](C(=O)O)NCCC(=O)O)CN=C(N)N	L-alpha-amino acids	150.9487277
L-N2-(2-Carboxyethyl)arginine|C06655	269.1221052	-1	[M+Na]+	OHWCFZJEIHZWMN-LURJTMIESA-N	C9H18N4O4	C(C[C@@H](C(=O)O)NCCC(=O)O)CN=C(N)N	L-alpha-amino acids	157.9460378
L-N2-(2-Carboxyethyl)arginine|C06655	264.1667052	-1	[M+NH4]+	OHWCFZJEIHZWMN-LURJTMIESA-N	C9H18N4O4	C(C[C@@H](C(=O)O)NCCC(=O)O)CN=C(N)N	L-alpha-amino acids	157.0963505
Deoxyguanidinoproclavaminic acid|C06656	229.1295405	-1	[M+H]+	UYADDEKIZFRINK-LURJTMIESA-N	C9H16N4O3	C1CN(C1=O)[C@@H](CCCN=C(N)N)C(=O)O	Monobactams	149.4102097
Deoxyguanidinoproclavaminic acid|C06656	211.1189405	-1	[M+H-H2O]+	UYADDEKIZFRINK-LURJTMIESA-N	C9H16N4O3	C1CN(C1=O)[C@@H](CCCN=C(N)N)C(=O)O	Monobactams	145.9006709
Deoxyguanidinoproclavaminic acid|C06656	251.1115405	-1	[M+Na]+	UYADDEKIZFRINK-LURJTMIESA-N	C9H16N4O3	C1CN(C1=O)[C@@H](CCCN=C(N)N)C(=O)O	Monobactams	153.6047856
Deoxyguanidinoproclavaminic acid|C06656	246.1561405	-1	[M+NH4]+	UYADDEKIZFRINK-LURJTMIESA-N	C9H16N4O3	C1CN(C1=O)[C@@H](CCCN=C(N)N)C(=O)O	Monobactams	152.6677925
Guanidinoproclavaminic acid|C06657	245.1244551	-1	[M+H]+	MPNWPLYZGCKKFY-VDTYLAMSSA-N	C9H16N4O4	C1CN(C1=O)[C@@H]([C@@H](CCN=C(N)N)O)C(=O)O	Monobactams	152.8870708
Guanidinoproclavaminic acid|C06657	227.1138551	-1	[M+H-H2O]+	MPNWPLYZGCKKFY-VDTYLAMSSA-N	C9H16N4O4	C1CN(C1=O)[C@@H]([C@@H](CCN=C(N)N)O)C(=O)O	Monobactams	149.4855362
Guanidinoproclavaminic acid|C06657	267.1064551	-1	[M+Na]+	MPNWPLYZGCKKFY-VDTYLAMSSA-N	C9H16N4O4	C1CN(C1=O)[C@@H]([C@@H](CCN=C(N)N)O)C(=O)O	Monobactams	156.9491085
Guanidinoproclavaminic acid|C06657	262.1510551	-1	[M+NH4]+	MPNWPLYZGCKKFY-VDTYLAMSSA-N	C9H16N4O4	C1CN(C1=O)[C@@H]([C@@H](CCN=C(N)N)O)C(=O)O	Monobactams	156.0420591
Proclavaminic acid|C06658	203.102657	-1	[M+H]+	NMCINKPVAOXDJH-VDTYLAMSSA-N	C8H14N2O4	C1CN(C1=O)[C@@H]([C@@H](CCN)O)C(=O)O	Monobactams	143.9881295
Proclavaminic acid|C06658	185.092057	-1	[M+H-H2O]+	NMCINKPVAOXDJH-VDTYLAMSSA-N	C8H14N2O4	C1CN(C1=O)[C@@H]([C@@H](CCN)O)C(=O)O	Monobactams	140.2148997
Proclavaminic acid|C06658	225.084657	-1	[M+Na]+	NMCINKPVAOXDJH-VDTYLAMSSA-N	C8H14N2O4	C1CN(C1=O)[C@@H]([C@@H](CCN)O)C(=O)O	Monobactams	148.5053932
Proclavaminic acid|C06658	220.129257	-1	[M+NH4]+	NMCINKPVAOXDJH-VDTYLAMSSA-N	C8H14N2O4	C1CN(C1=O)[C@@H]([C@@H](CCN)O)C(=O)O	Monobactams	147.4955821
Dihydroclavaminic acid|C06659	201.087007	-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	143.7107185
Dihydroclavaminic acid|C06659	183.076407	-1	[M+H-H2O]+	BONQGFBLZGPXMG-PIYBLCFFSA-N	C8H12N2O4	C1[C@H]2N(C1=O)[C@@H]([C@H](O2)CCN)C(=O)O	Alpha amino acids and derivatives	139.7566838
Dihydroclavaminic acid|C06659	223.069007	-1	[M+Na]+	BONQGFBLZGPXMG-PIYBLCFFSA-N	C8H12N2O4	C1[C@H]2N(C1=O)[C@@H]([C@H](O2)CCN)C(=O)O	Alpha amino acids and derivatives	148.4479337
Dihydroclavaminic acid|C06659	218.113607	-1	[M+NH4]+	BONQGFBLZGPXMG-PIYBLCFFSA-N	C8H12N2O4	C1[C@H]2N(C1=O)[C@@H]([C@H](O2)CCN)C(=O)O	Alpha amino acids and derivatives	147.3886119
Clavaminic acid|C06660	199.0713569	-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	142.6975117
Clavaminic acid|C06660	181.0607569	-1	[M+H-H2O]+	GQHALSXZONOXGJ-WHJCQOFKSA-N	C8H10N2O4	C1[C@H]2N(C1=O)[C@@H](/C(=C/CN)/O2)C(=O)O	Alpha amino acids and derivatives	138.675111
Clavaminic acid|C06660	221.0533569	-1	[M+Na]+	GQHALSXZONOXGJ-WHJCQOFKSA-N	C8H10N2O4	C1[C@H]2N(C1=O)[C@@H](/C(=C/CN)/O2)C(=O)O	Alpha amino acids and derivatives	147.5182524
Clavaminic acid|C06660	216.0979569	-1	[M+NH4]+	GQHALSXZONOXGJ-WHJCQOFKSA-N	C8H10N2O4	C1[C@H]2N(C1=O)[C@@H](/C(=C/CN)/O2)C(=O)O	Alpha amino acids and derivatives	146.4400949
Clavulanate-9-aldehyde|C06661	198.0397224	-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	141.8046438
Clavulanate-9-aldehyde|C06661	180.0291224	-1	[M+H-H2O]+	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	137.7502662
Clavulanate-9-aldehyde|C06661	220.0217224	-1	[M+Na]+	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	146.6644831
Clavulanate-9-aldehyde|C06661	215.0663224	-1	[M+NH4]+	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	145.5775056
Clavulanic acid|C06662	200.0553725	-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	142.6100572
Clavulanic acid|C06662	182.0447725	-1	[M+H-H2O]+	HZZVJAQRINQKSD-PBFISZAISA-N	C8H9NO5	C1[C@@H]2N(C1=O)[C@H](/C(=C/CO)/O2)C(=O)O	Alpha amino acids and derivatives	138.5805869
Clavulanic acid|C06662	222.0373725	-1	[M+Na]+	HZZVJAQRINQKSD-PBFISZAISA-N	C8H9NO5	C1[C@@H]2N(C1=O)[C@H](/C(=C/CO)/O2)C(=O)O	Alpha amino acids and derivatives	147.4393797
Clavulanic acid|C06662	217.0819725	-1	[M+NH4]+	HZZVJAQRINQKSD-PBFISZAISA-N	C8H9NO5	C1[C@@H]2N(C1=O)[C@H](/C(=C/CO)/O2)C(=O)O	Alpha amino acids and derivatives	146.3592922
Thienamycin|C06664	273.0903781	-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	159.2679635
Thienamycin|C06664	255.0797781	-1	[M+H-H2O]+	WKDDRNSBRWANNC-ATRFCDNQSA-N	C11H16N2O4S	C[C@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCN)O	Thienamycins	155.9310087
Thienamycin|C06664	295.0723781	-1	[M+Na]+	WKDDRNSBRWANNC-ATRFCDNQSA-N	C11H16N2O4S	C[C@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCN)O	Thienamycins	163.2496716
Thienamycin|C06664	290.1169781	-1	[M+NH4]+	WKDDRNSBRWANNC-ATRFCDNQSA-N	C11H16N2O4S	C[C@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCN)O	Thienamycins	162.3608721
Imipenem|C06665	300.1012772	-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	165.4930014
Imipenem|C06665	282.0906772	-1	[M+H-H2O]+	ZSKVGTPCRGIANV-ZXFLCMHBSA-N	C12H17N3O4S	C[C@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCN=CN)O	Thienamycins	162.4095458
Imipenem|C06665	322.0832772	-1	[M+Na]+	ZSKVGTPCRGIANV-ZXFLCMHBSA-N	C12H17N3O4S	C[C@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCN=CN)O	Thienamycins	169.1648799
Imipenem|C06665	317.1278772	-1	[M+NH4]+	ZSKVGTPCRGIANV-ZXFLCMHBSA-N	C12H17N3O4S	C[C@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCN=CN)O	Thienamycins	168.3459597
Clavamycin A|C06667	415.1459785	-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	192.4077096
Clavamycin A|C06667	397.1353785	-1	[M+H-H2O]+	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	190.1593001
Clavamycin A|C06667	437.1279785	-1	[M+Na]+	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	195.0588902
Clavamycin A|C06667	432.1725785	-1	[M+NH4]+	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	194.4701871
Valclavam|C06668	330.1659856	-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	173.8567547
Valclavam|C06668	312.1553856	-1	[M+H-H2O]+	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	171.165881
Valclavam|C06668	352.1479856	-1	[M+Na]+	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	177.0495427
Valclavam|C06668	347.1925856	-1	[M+NH4]+	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	176.3386084
(5R)-Carbapen-2-em-3-carboxylate|C06669	154.0498931	-1	[M+H]+	BSIMZHVOQZIAOY-SCSAIBSYSA-N	C7H7NO3	C1C=C(N2[C@H]1CC2=O)C(=O)O	Carbapenems	132.3249381
(5R)-Carbapen-2-em-3-carboxylate|C06669	136.0392931	-1	[M+H-H2O]+	BSIMZHVOQZIAOY-SCSAIBSYSA-N	C7H7NO3	C1C=C(N2[C@H]1CC2=O)C(=O)O	Carbapenems	127.7643855
(5R)-Carbapen-2-em-3-carboxylate|C06669	176.0318931	-1	[M+Na]+	BSIMZHVOQZIAOY-SCSAIBSYSA-N	C7H7NO3	C1C=C(N2[C@H]1CC2=O)C(=O)O	Carbapenems	137.805512
(5R)-Carbapen-2-em-3-carboxylate|C06669	171.0764931	-1	[M+NH4]+	BSIMZHVOQZIAOY-SCSAIBSYSA-N	C7H7NO3	C1C=C(N2[C@H]1CC2=O)C(=O)O	Carbapenems	136.5783328
2,4-Dichlorobenzoate|C06670	190.9661348	-1	[M+H]+	ATCRIUVQKHMXSH-UHFFFAOYSA-N	C7H4Cl2O2	C1=CC(=C(C=C1Cl)Cl)C(=O)O	Dichlorobenzoic acids	135.5854591
2,4-Dichlorobenzoate|C06670	172.9555348	-1	[M+H-H2O]+	ATCRIUVQKHMXSH-UHFFFAOYSA-N	C7H4Cl2O2	C1=CC(=C(C=C1Cl)Cl)C(=O)O	Dichlorobenzoic acids	131.2825704
2,4-Dichlorobenzoate|C06670	212.9481348	-1	[M+Na]+	ATCRIUVQKHMXSH-UHFFFAOYSA-N	C7H4Cl2O2	C1=CC(=C(C=C1Cl)Cl)C(=O)O	Dichlorobenzoic acids	140.7491337
2,4-Dichlorobenzoate|C06670	207.9927348	-1	[M+NH4]+	ATCRIUVQKHMXSH-UHFFFAOYSA-N	C7H4Cl2O2	C1=CC(=C(C=C1Cl)Cl)C(=O)O	Dichlorobenzoic acids	139.5936176
2,4-Dichlorobenzoyl-CoA|C06671	940.0707793	-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	260.2358568
2,4-Dichlorobenzoyl-CoA|C06671	922.0601793	-1	[M+H-H2O]+	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	260.8538121
2,4-Dichlorobenzoyl-CoA|C06671	962.0527793	-1	[M+Na]+	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	259.4226465
2,4-Dichlorobenzoyl-CoA|C06671	957.0973793	-1	[M+NH4]+	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	259.6115794
Vanillate|C06672	169.0495588	-1	[M+H]+	WKOLLVMJNQIZCI-UHFFFAOYSA-N	C8H8O4	COC1=C(C=CC(=C1)C(=O)O)O	M-methoxybenzoic acids and derivatives	135.706327
Vanillate|C06672	151.0389588	-1	[M+H-H2O]+	WKOLLVMJNQIZCI-UHFFFAOYSA-N	C8H8O4	COC1=C(C=CC(=C1)C(=O)O)O	M-methoxybenzoic acids and derivatives	131.3054488
Vanillate|C06672	191.0315588	-1	[M+Na]+	WKOLLVMJNQIZCI-UHFFFAOYSA-N	C8H8O4	COC1=C(C=CC(=C1)C(=O)O)O	M-methoxybenzoic acids and derivatives	140.9909982
Vanillate|C06672	186.0761588	-1	[M+NH4]+	WKOLLVMJNQIZCI-UHFFFAOYSA-N	C8H8O4	COC1=C(C=CC(=C1)C(=O)O)O	M-methoxybenzoic acids and derivatives	139.8080749
4-Carboxy-4'-sulfoazobenzene|C06673	307.0383425	-1	[M+H]+	IDPOSZGKQSRDFE-UHFFFAOYSA-N	C13H10N2O5S	C1=CC(=CC=C1C(=O)O)N=NC2=CC=C(C=C2)S(=O)(=O)O	Azobenzenes	167.2147612
4-Carboxy-4'-sulfoazobenzene|C06673	289.0277425	-1	[M+H-H2O]+	IDPOSZGKQSRDFE-UHFFFAOYSA-N	C13H10N2O5S	C1=CC(=CC=C1C(=O)O)N=NC2=CC=C(C=C2)S(=O)(=O)O	Azobenzenes	163.8707473
4-Carboxy-4'-sulfoazobenzene|C06673	329.0203425	-1	[M+Na]+	IDPOSZGKQSRDFE-UHFFFAOYSA-N	C13H10N2O5S	C1=CC(=CC=C1C(=O)O)N=NC2=CC=C(C=C2)S(=O)(=O)O	Azobenzenes	171.2023862
4-Carboxy-4'-sulfoazobenzene|C06673	324.0649425	-1	[M+NH4]+	IDPOSZGKQSRDFE-UHFFFAOYSA-N	C13H10N2O5S	C1=CC(=CC=C1C(=O)O)N=NC2=CC=C(C=C2)S(=O)(=O)O	Azobenzenes	170.3125097
4-Sulfocatechol|C06674	191.0008943	-1	[M+H]+	LTPDITOEDOAWRU-UHFFFAOYSA-N	C6H6O5S	C1=CC(=C(C=C1S(=O)(=O)O)O)O	Benzenesulfonic acids and derivatives	140.827236
4-Sulfocatechol|C06674	172.9902943	-1	[M+H-H2O]+	LTPDITOEDOAWRU-UHFFFAOYSA-N	C6H6O5S	C1=CC(=C(C=C1S(=O)(=O)O)O)O	Benzenesulfonic acids and derivatives	136.6064693
4-Sulfocatechol|C06674	212.9828943	-1	[M+Na]+	LTPDITOEDOAWRU-UHFFFAOYSA-N	C6H6O5S	C1=CC(=C(C=C1S(=O)(=O)O)O)O	Benzenesulfonic acids and derivatives	145.8904329
4-Sulfocatechol|C06674	208.0274943	-1	[M+NH4]+	LTPDITOEDOAWRU-UHFFFAOYSA-N	C6H6O5S	C1=CC(=C(C=C1S(=O)(=O)O)O)O	Benzenesulfonic acids and derivatives	144.7575897
3-Sulfomuconate|C06675	222.9907236	-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	146.8142855
3-Sulfomuconate|C06675	204.9801236	-1	[M+H-H2O]+	WEJLTUKIYDTEKT-BXTBVDPRSA-N	C6H6O7S	C(=C\C(=O)O)\C(=C/C(=O)O)\S(=O)(=O)O	Medium-chain fatty acids	143.1520622
3-Sulfomuconate|C06675	244.9727236	-1	[M+Na]+	WEJLTUKIYDTEKT-BXTBVDPRSA-N	C6H6O7S	C(=C\C(=O)O)\C(=C/C(=O)O)\S(=O)(=O)O	Medium-chain fatty acids	151.1968277
3-Sulfomuconate|C06675	240.0173236	-1	[M+NH4]+	WEJLTUKIYDTEKT-BXTBVDPRSA-N	C6H6O7S	C(=C\C(=O)O)\C(=C/C(=O)O)\S(=O)(=O)O	Medium-chain fatty acids	150.2173102
4-Sulfolactone|C06676	222.9907236	-1	[M+H]+	WEEOYKXHMIPYQX-UHFFFAOYSA-N	C6H6O7S	C1=CC(OC1=O)(CC(=O)O)S(=O)(=O)O	Butenolides	146.4795121
4-Sulfolactone|C06676	204.9801236	-1	[M+H-H2O]+	WEEOYKXHMIPYQX-UHFFFAOYSA-N	C6H6O7S	C1=CC(OC1=O)(CC(=O)O)S(=O)(=O)O	Butenolides	142.5529899
4-Sulfolactone|C06676	244.9727236	-1	[M+Na]+	WEEOYKXHMIPYQX-UHFFFAOYSA-N	C6H6O7S	C1=CC(OC1=O)(CC(=O)O)S(=O)(=O)O	Butenolides	151.1821523
4-Sulfolactone|C06676	240.0173236	-1	[M+NH4]+	WEEOYKXHMIPYQX-UHFFFAOYSA-N	C6H6O7S	C1=CC(OC1=O)(CC(=O)O)S(=O)(=O)O	Butenolides	150.1307182
Toluene-4-sulfonate|C06677	173.0267152	-1	[M+H]+	JOXIMZWYDAKGHI-UHFFFAOYSA-N	C7H8O3S	CC1=CC=C(C=C1)S(=O)(=O)O	p-Methylbenzenesulfonates	135.7210617
Toluene-4-sulfonate|C06677	155.0161152	-1	[M+H-H2O]+	JOXIMZWYDAKGHI-UHFFFAOYSA-N	C7H8O3S	CC1=CC=C(C=C1)S(=O)(=O)O	p-Methylbenzenesulfonates	131.265179
Toluene-4-sulfonate|C06677	195.0087152	-1	[M+Na]+	JOXIMZWYDAKGHI-UHFFFAOYSA-N	C7H8O3S	CC1=CC=C(C=C1)S(=O)(=O)O	p-Methylbenzenesulfonates	141.0726002
Toluene-4-sulfonate|C06677	190.0533152	-1	[M+NH4]+	JOXIMZWYDAKGHI-UHFFFAOYSA-N	C7H8O3S	CC1=CC=C(C=C1)S(=O)(=O)O	p-Methylbenzenesulfonates	139.8746293
4-Sulfobenzyl alcohol|C06678	189.0216298	-1	[M+H]+	VVQVMHASNBSOOC-UHFFFAOYSA-N	C7H8O4S	C1=CC(=CC=C1CO)S(=O)(=O)O	Benzenesulfonic acids and derivatives	140.3268598
4-Sulfobenzyl alcohol|C06678	171.0110298	-1	[M+H-H2O]+	VVQVMHASNBSOOC-UHFFFAOYSA-N	C7H8O4S	C1=CC(=CC=C1CO)S(=O)(=O)O	Benzenesulfonic acids and derivatives	136.101152
4-Sulfobenzyl alcohol|C06678	211.0036298	-1	[M+Na]+	VVQVMHASNBSOOC-UHFFFAOYSA-N	C7H8O4S	C1=CC(=CC=C1CO)S(=O)(=O)O	Benzenesulfonic acids and derivatives	145.3962233
4-Sulfobenzyl alcohol|C06678	206.0482298	-1	[M+NH4]+	VVQVMHASNBSOOC-UHFFFAOYSA-N	C7H8O4S	C1=CC(=CC=C1CO)S(=O)(=O)O	Benzenesulfonic acids and derivatives	144.261977
4-Sulfobenzaldehyde|C06679	187.0059797	-1	[M+H]+	XSAOGXMGZVFIIE-UHFFFAOYSA-N	C7H6O4S	C1=CC(=CC=C1C=O)S(=O)(=O)O	Benzenesulfonic acids and derivatives	139.5030884
4-Sulfobenzaldehyde|C06679	168.9953797	-1	[M+H-H2O]+	XSAOGXMGZVFIIE-UHFFFAOYSA-N	C7H6O4S	C1=CC(=CC=C1C=O)S(=O)(=O)O	Benzenesulfonic acids and derivatives	135.2508332
4-Sulfobenzaldehyde|C06679	208.9879797	-1	[M+Na]+	XSAOGXMGZVFIIE-UHFFFAOYSA-N	C7H6O4S	C1=CC(=CC=C1C=O)S(=O)(=O)O	Benzenesulfonic acids and derivatives	144.6049823
4-Sulfobenzaldehyde|C06679	204.0325797	-1	[M+NH4]+	XSAOGXMGZVFIIE-UHFFFAOYSA-N	C7H6O4S	C1=CC(=CC=C1C=O)S(=O)(=O)O	Benzenesulfonic acids and derivatives	143.463391
4-Hydroxyphthalate|C06680	183.0288233	-1	[M+H]+	MWRVRCAFWBBXTL-UHFFFAOYSA-N	C8H6O5	C1=CC(=C(C=C1O)C(=O)O)C(=O)O	Hydroxybenzoic acid derivatives	138.5415575
4-Hydroxyphthalate|C06680	165.0182233	-1	[M+H-H2O]+	MWRVRCAFWBBXTL-UHFFFAOYSA-N	C8H6O5	C1=CC(=C(C=C1O)C(=O)O)C(=O)O	Hydroxybenzoic acid derivatives	134.2973117
4-Hydroxyphthalate|C06680	205.0108233	-1	[M+Na]+	MWRVRCAFWBBXTL-UHFFFAOYSA-N	C8H6O5	C1=CC(=C(C=C1O)C(=O)O)C(=O)O	Hydroxybenzoic acid derivatives	143.6341675
4-Hydroxyphthalate|C06680	200.0554233	-1	[M+NH4]+	MWRVRCAFWBBXTL-UHFFFAOYSA-N	C8H6O5	C1=CC(=C(C=C1O)C(=O)O)C(=O)O	Hydroxybenzoic acid derivatives	142.494622
Mitomycin|C06681	335.1350198	-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	175.7963332
Mitomycin|C06681	317.1244198	-1	[M+H-H2O]+	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	172.7040016
Mitomycin|C06681	357.1170198	-1	[M+Na]+	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	179.4777345
Mitomycin|C06681	352.1616198	-1	[M+NH4]+	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	178.6567907
DL-Cycloserine|C06682	103.0502275	-1	[M+H]+	DYDCUQKUCUHJBH-UHFFFAOYSA-N	C3H6N2O2	C1C(C(=O)NO1)N	Alpha amino acids and derivatives	122.2549205
DL-Cycloserine|C06682	85.0396275	-1	[M+H-H2O]+	DYDCUQKUCUHJBH-UHFFFAOYSA-N	C3H6N2O2	C1C(C(=O)NO1)N	Alpha amino acids and derivatives	117.2653647
DL-Cycloserine|C06682	125.0322275	-1	[M+Na]+	DYDCUQKUCUHJBH-UHFFFAOYSA-N	C3H6N2O2	C1C(C(=O)NO1)N	Alpha amino acids and derivatives	128.2641021
DL-Cycloserine|C06682	120.0768275	-1	[M+NH4]+	DYDCUQKUCUHJBH-UHFFFAOYSA-N	C3H6N2O2	C1C(C(=O)NO1)N	Alpha amino acids and derivatives	126.9172907
Ceftriaxone|C06683	555.0533581	-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	211.6393459
Ceftriaxone|C06683	537.0427581	-1	[M+H-H2O]+	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	210.3566647
Ceftriaxone|C06683	577.0353581	-1	[M+Na]+	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	213.1165454
Ceftriaxone|C06683	572.0799581	-1	[M+NH4]+	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	212.7920145
Valinomycin|C06684	1111.638461	-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	338.3651111
Valinomycin|C06684	1093.627861	-1	[M+H-H2O]+	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	339.3734636
Valinomycin|C06684	1133.620461	-1	[M+Na]+	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	337.0968471
Valinomycin|C06684	1128.665061	-1	[M+NH4]+	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	337.3863081
Cycloheximide|C06685	282.1700084	-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	167.4331786
Cycloheximide|C06685	264.1594084	-1	[M+H-H2O]+	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	163.9695484
Cycloheximide|C06685	304.1520084	-1	[M+Na]+	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	171.5690971
Cycloheximide|C06685	299.1966084	-1	[M+NH4]+	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	170.6455736
Griseofulvin|C06686	353.0786661	-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	178.3858924
Griseofulvin|C06686	335.0680661	-1	[M+H-H2O]+	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	175.2978106
Griseofulvin|C06686	375.0606661	-1	[M+Na]+	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	182.0614562
Griseofulvin|C06686	370.1052661	-1	[M+NH4]+	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	181.2418892
Norfloxacin|C06687	320.1405198	-1	[M+H]+	OGJPXUAPXNRGGI-UHFFFAOYSA-N	C16H18FN3O3	CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)F)C(=O)O	Quinoline carboxylic acids	172.3266765
Norfloxacin|C06687	302.1299198	-1	[M+H-H2O]+	OGJPXUAPXNRGGI-UHFFFAOYSA-N	C16H18FN3O3	CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)F)C(=O)O	Quinoline carboxylic acids	169.045035
Norfloxacin|C06687	342.1225198	-1	[M+Na]+	OGJPXUAPXNRGGI-UHFFFAOYSA-N	C16H18FN3O3	CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)F)C(=O)O	Quinoline carboxylic acids	176.2389505
Norfloxacin|C06687	337.1671198	-1	[M+NH4]+	OGJPXUAPXNRGGI-UHFFFAOYSA-N	C16H18FN3O3	CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)F)C(=O)O	Quinoline carboxylic acids	175.3659833
Rifampicin|C06688	823.4124238	-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	280.0823244
Rifampicin|C06688	805.4018238	-1	[M+H-H2O]+	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	279.6901276
Rifampicin|C06688	845.3944238	-1	[M+Na]+	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	280.5009014
Rifampicin|C06688	840.4390238	-1	[M+NH4]+	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	280.4122841
Candicidin D|C06690	1109.579215	-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	326.0638647
Candicidin D|C06690	1091.568615	-1	[M+H-H2O]+	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	325.5971554
Candicidin D|C06690	1131.561215	-1	[M+Na]+	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	326.6007293
Candicidin D|C06690	1126.605815	-1	[M+NH4]+	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	326.4828333
Actinorhodin|C06691	635.1395557	-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	243.7286668
Actinorhodin|C06691	617.1289557	-1	[M+H-H2O]+	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	242.5470004
Actinorhodin|C06691	657.1215557	-1	[M+Na]+	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	245.0884248
Actinorhodin|C06691	652.1661557	-1	[M+NH4]+	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	244.7898017
Polyoxin B|C06692	508.1521861	-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	204.3580495
Polyoxin B|C06692	490.1415861	-1	[M+H-H2O]+	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	202.7549311
Polyoxin B|C06692	530.1341861	-1	[M+Na]+	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	206.2240516
Polyoxin B|C06692	525.1787861	-1	[M+NH4]+	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	205.8121018
Monensin|C06693	671.4365133	-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	249.452918
Monensin|C06693	653.4259133	-1	[M+H-H2O]+	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	248.5006121
Monensin|C06693	693.4185133	-1	[M+Na]+	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	250.5521431
Monensin|C06693	688.4631133	-1	[M+NH4]+	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	250.3103877
Fusidic acid|C06694	517.3523896	-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	223.8888322
Fusidic acid|C06694	499.3417896	-1	[M+H-H2O]+	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	222.4405992
Fusidic acid|C06694	539.3343896	-1	[M+Na]+	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	225.5813665
Fusidic acid|C06694	534.3789896	-1	[M+NH4]+	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	225.207025
2-Oxazolidinone|C06695	88.03932844	-1	[M+H]+	IZXIZTKNFFYFOF-UHFFFAOYSA-N	C3H5NO2	C1COC(=O)N1	Oxazolines	118.89546
2-Oxazolidinone|C06695	70.02872844	-1	[M+H-H2O]+	IZXIZTKNFFYFOF-UHFFFAOYSA-N	C3H5NO2	C1COC(=O)N1	Oxazolines	113.7506541
2-Oxazolidinone|C06695	110.0213284	-1	[M+Na]+	IZXIZTKNFFYFOF-UHFFFAOYSA-N	C3H5NO2	C1COC(=O)N1	Oxazolines	125.0963577
2-Oxazolidinone|C06695	105.0659284	-1	[M+NH4]+	IZXIZTKNFFYFOF-UHFFFAOYSA-N	C3H5NO2	C1COC(=O)N1	Oxazolines	123.7061176
Lead|C06696	208.9839521	-1	[M+H]+	WABPQHHGFIMREM-UHFFFAOYSA-N	Pb	[Pb]	NA	141.1570784
Lead|C06696	190.9733521	-1	[M+H-H2O]+	WABPQHHGFIMREM-UHFFFAOYSA-N	Pb	[Pb]	NA	137.7975328
Lead|C06696	230.9659521	-1	[M+Na]+	WABPQHHGFIMREM-UHFFFAOYSA-N	Pb	[Pb]	NA	145.1905716
Lead|C06696	226.0105521	-1	[M+NH4]+	WABPQHHGFIMREM-UHFFFAOYSA-N	Pb	[Pb]	NA	144.287782
Arsenite|C06697	123.9136404	-1	[M+H]+	OWTFKEBRIAXSMO-UHFFFAOYSA-N	AsO3	[O-][As]([O-])[O-]	NA	119.962703
Arsenite|C06697	105.9030404	-1	[M+H-H2O]+	OWTFKEBRIAXSMO-UHFFFAOYSA-N	AsO3	[O-][As]([O-])[O-]	NA	115.5700968
Arsenite|C06697	145.8956404	-1	[M+Na]+	OWTFKEBRIAXSMO-UHFFFAOYSA-N	AsO3	[O-][As]([O-])[O-]	NA	125.2506845
Arsenite|C06697	140.9402404	-1	[M+NH4]+	OWTFKEBRIAXSMO-UHFFFAOYSA-N	AsO3	[O-][As]([O-])[O-]	NA	124.0657316
Phosphonic acid|C06701	81.98145557	-1	[M+H]+	XNQULTQRGBXLIA-UHFFFAOYSA-O	H2O3P	O[P+](=O)O	NA	109.9846107
Phosphonic acid|C06701	63.97085557	-1	[M+H-H2O]+	XNQULTQRGBXLIA-UHFFFAOYSA-O	H2O3P	O[P+](=O)O	NA	105.5855816
Phosphonic acid|C06701	103.9634556	-1	[M+Na]+	XNQULTQRGBXLIA-UHFFFAOYSA-O	H2O3P	O[P+](=O)O	NA	115.283497
Phosphonic acid|C06701	99.00805557	-1	[M+NH4]+	XNQULTQRGBXLIA-UHFFFAOYSA-O	H2O3P	O[P+](=O)O	NA	114.0957944
Silver|C06710	107.912397	-1	[M+H]+	BQCADISMDOOEFD-UHFFFAOYSA-N	Ag	[Ag]	NA	128.5300466
Silver|C06710	89.901797	-1	[M+H-H2O]+	BQCADISMDOOEFD-UHFFFAOYSA-N	Ag	[Ag]	NA	124.8593632
Silver|C06710	129.894397	-1	[M+Na]+	BQCADISMDOOEFD-UHFFFAOYSA-N	Ag	[Ag]	NA	132.9491634
Silver|C06710	124.938997	-1	[M+NH4]+	BQCADISMDOOEFD-UHFFFAOYSA-N	Ag	[Ag]	NA	131.9588903
Fluoren-9-ol|C06711	183.080465	-1	[M+H]+	AFMVESZOYKHDBJ-UHFFFAOYSA-N	C13H10O	C1=CC=C2C(=C1)C(C3=CC=CC=C32)O	Fluorenes	139.6581849
Fluoren-9-ol|C06711	165.069865	-1	[M+H-H2O]+	AFMVESZOYKHDBJ-UHFFFAOYSA-N	C13H10O	C1=CC=C2C(=C1)C(C3=CC=CC=C32)O	Fluorenes	135.1795299
Fluoren-9-ol|C06711	205.062465	-1	[M+Na]+	AFMVESZOYKHDBJ-UHFFFAOYSA-N	C13H10O	C1=CC=C2C(=C1)C(C3=CC=CC=C32)O	Fluorenes	145.0371344
Fluoren-9-ol|C06711	200.107065	-1	[M+NH4]+	AFMVESZOYKHDBJ-UHFFFAOYSA-N	C13H10O	C1=CC=C2C(=C1)C(C3=CC=CC=C32)O	Fluorenes	143.8330205
Fluoren-9-one|C06712	181.0648149	-1	[M+H]+	YLQWCDOCJODRMT-UHFFFAOYSA-N	C13H8O	C1=CC=C2C(=C1)C3=CC=CC=C3C2=O	Fluorenes	137.2305259
Fluoren-9-one|C06712	163.0542149	-1	[M+H-H2O]+	YLQWCDOCJODRMT-UHFFFAOYSA-N	C13H8O	C1=CC=C2C(=C1)C3=CC=CC=C3C2=O	Fluorenes	132.7017462
Fluoren-9-one|C06712	203.0468149	-1	[M+Na]+	YLQWCDOCJODRMT-UHFFFAOYSA-N	C13H8O	C1=CC=C2C(=C1)C3=CC=CC=C3C2=O	Fluorenes	142.6709545
Fluoren-9-one|C06712	198.0914149	-1	[M+NH4]+	YLQWCDOCJODRMT-UHFFFAOYSA-N	C13H8O	C1=CC=C2C(=C1)C3=CC=CC=C3C2=O	Fluorenes	141.4529536
3-Hydroxypimeloyl-CoA|C06714	926.1804181	-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	265.7057084
3-Hydroxypimeloyl-CoA|C06714	908.1698181	-1	[M+H-H2O]+	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	266.3732957
3-Hydroxypimeloyl-CoA|C06714	948.1624181	-1	[M+Na]+	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	264.8347398
3-Hydroxypimeloyl-CoA|C06714	943.2070181	-1	[M+NH4]+	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	265.0364235
3-Oxopimeloyl-CoA|C06715	924.1647681	-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	264.6427701
3-Oxopimeloyl-CoA|C06715	906.1541681	-1	[M+H-H2O]+	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	265.2928896
3-Oxopimeloyl-CoA|C06715	946.1467681	-1	[M+Na]+	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	263.7926795
3-Oxopimeloyl-CoA|C06715	941.1913681	-1	[M+NH4]+	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	263.9896992
Mycothiol|C06717	487.1592456	-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	205.4700105
Mycothiol|C06717	469.1486456	-1	[M+H-H2O]+	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	203.7722688
Mycothiol|C06717	509.1412456	-1	[M+Na]+	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	207.4511357
Mycothiol|C06717	504.1858456	-1	[M+NH4]+	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	207.013272
S-Formylmycothiol|C06718	515.1541603	-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	210.5012391
S-Formylmycothiol|C06718	497.1435603	-1	[M+H-H2O]+	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	209.0295016
S-Formylmycothiol|C06718	537.1361603	-1	[M+Na]+	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	212.207931
S-Formylmycothiol|C06718	532.1807603	-1	[M+NH4]+	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	211.8317917
Dihydrophloroglucinol|C06719	129.0546442	-1	[M+H]+	JUOPGIRJUCFNBD-UHFFFAOYSA-N	C6H8O3	C1C(CC(=O)C=C1O)O	Cyclohexenones	128.8034094
Dihydrophloroglucinol|C06719	111.0440442	-1	[M+H-H2O]+	JUOPGIRJUCFNBD-UHFFFAOYSA-N	C6H8O3	C1C(CC(=O)C=C1O)O	Cyclohexenones	124.1133867
Dihydrophloroglucinol|C06719	151.0366442	-1	[M+Na]+	JUOPGIRJUCFNBD-UHFFFAOYSA-N	C6H8O3	C1C(CC(=O)C=C1O)O	Cyclohexenones	134.4439751
Dihydrophloroglucinol|C06719	146.0812442	-1	[M+NH4]+	JUOPGIRJUCFNBD-UHFFFAOYSA-N	C6H8O3	C1C(CC(=O)C=C1O)O	Cyclohexenones	133.1805442
1,6-Dihydroxy-5-methylcyclohexa-2,4-dienecarboxylate|C06720	171.0652089	-1	[M+H]+	AXRMZRLNCOVFJZ-POYBYMJQSA-N	C8H10O4	CC1=CC=C[C@@]([C@H]1O)(C(=O)O)O	Beta hydroxy acids and derivatives	137.6658861
1,6-Dihydroxy-5-methylcyclohexa-2,4-dienecarboxylate|C06720	153.0546089	-1	[M+H-H2O]+	AXRMZRLNCOVFJZ-POYBYMJQSA-N	C8H10O4	CC1=CC=C[C@@]([C@H]1O)(C(=O)O)O	Beta hydroxy acids and derivatives	133.3280944
1,6-Dihydroxy-5-methylcyclohexa-2,4-dienecarboxylate|C06720	193.0472089	-1	[M+Na]+	AXRMZRLNCOVFJZ-POYBYMJQSA-N	C8H10O4	CC1=CC=C[C@@]([C@H]1O)(C(=O)O)O	Beta hydroxy acids and derivatives	142.8733167
1,6-Dihydroxy-5-methylcyclohexa-2,4-dienecarboxylate|C06720	188.0918089	-1	[M+NH4]+	AXRMZRLNCOVFJZ-POYBYMJQSA-N	C8H10O4	CC1=CC=C[C@@]([C@H]1O)(C(=O)O)O	Beta hydroxy acids and derivatives	141.7078277
cis-1,2-Dihydroxy-1,2-dihydrodibenzothiophene|C06721	219.0474506	-1	[M+H]+	OOOXLVUNFHBSNL-PRHODGIISA-N	C12H10O2S	C1=CC=C2C(=C1)C3=C(S2)C=C[C@H]([C@H]3O)O	1-benzothiophenes	148.2404306
cis-1,2-Dihydroxy-1,2-dihydrodibenzothiophene|C06721	201.0368506	-1	[M+H-H2O]+	OOOXLVUNFHBSNL-PRHODGIISA-N	C12H10O2S	C1=CC=C2C(=C1)C3=C(S2)C=C[C@H]([C@H]3O)O	1-benzothiophenes	144.0979995
cis-1,2-Dihydroxy-1,2-dihydrodibenzothiophene|C06721	241.0294506	-1	[M+Na]+	OOOXLVUNFHBSNL-PRHODGIISA-N	C12H10O2S	C1=CC=C2C(=C1)C3=C(S2)C=C[C@H]([C@H]3O)O	1-benzothiophenes	153.2066171
cis-1,2-Dihydroxy-1,2-dihydrodibenzothiophene|C06721	236.0740506	-1	[M+NH4]+	OOOXLVUNFHBSNL-PRHODGIISA-N	C12H10O2S	C1=CC=C2C(=C1)C3=C(S2)C=C[C@H]([C@H]3O)O	1-benzothiophenes	152.0957733
1,2-Dihydroxydibenzothiophene|C06722	217.0318006	-1	[M+H]+	VKHFOUIAKVUCEF-UHFFFAOYSA-N	C12H8O2S	C1=CC=C2C(=C1)C3=C(S2)C=CC(=C3O)O	Dibenzothiophenes	144.7564291
1,2-Dihydroxydibenzothiophene|C06722	199.0212006	-1	[M+H-H2O]+	VKHFOUIAKVUCEF-UHFFFAOYSA-N	C12H8O2S	C1=CC=C2C(=C1)C3=C(S2)C=CC(=C3O)O	Dibenzothiophenes	140.5181766
1,2-Dihydroxydibenzothiophene|C06722	239.0138006	-1	[M+Na]+	VKHFOUIAKVUCEF-UHFFFAOYSA-N	C12H8O2S	C1=CC=C2C(=C1)C3=C(S2)C=CC(=C3O)O	Dibenzothiophenes	149.8398475
1,2-Dihydroxydibenzothiophene|C06722	234.0584006	-1	[M+NH4]+	VKHFOUIAKVUCEF-UHFFFAOYSA-N	C12H8O2S	C1=CC=C2C(=C1)C3=C(S2)C=CC(=C3O)O	Dibenzothiophenes	148.7025512
6-Carboxyhex-2-enoyl-CoA|C06723	908.1698534	-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	264.3424627
6-Carboxyhex-2-enoyl-CoA|C06723	890.1592534	-1	[M+H-H2O]+	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	264.9313658
6-Carboxyhex-2-enoyl-CoA|C06723	930.1518534	-1	[M+Na]+	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	263.5655444
6-Carboxyhex-2-enoyl-CoA|C06723	925.1964534	-1	[M+NH4]+	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	263.7462183
5,6-Dihydroxy-3-methyl-2-oxo-1,2-dihydroquinoline|C06725	192.0655432	-1	[M+H]+	IYHQVDIUZANYNW-UHFFFAOYSA-N	C10H9NO3	CC1=CC2=C(C=CC(=C2O)O)NC1=O	Hydroxyquinolones	139.8332849
5,6-Dihydroxy-3-methyl-2-oxo-1,2-dihydroquinoline|C06725	174.0549432	-1	[M+H-H2O]+	IYHQVDIUZANYNW-UHFFFAOYSA-N	C10H9NO3	CC1=CC2=C(C=CC(=C2O)O)NC1=O	Hydroxyquinolones	135.4215209
5,6-Dihydroxy-3-methyl-2-oxo-1,2-dihydroquinoline|C06725	214.0475432	-1	[M+Na]+	IYHQVDIUZANYNW-UHFFFAOYSA-N	C10H9NO3	CC1=CC2=C(C=CC(=C2O)O)NC1=O	Hydroxyquinolones	145.1296363
5,6-Dihydroxy-3-methyl-2-oxo-1,2-dihydroquinoline|C06725	209.0921432	-1	[M+NH4]+	IYHQVDIUZANYNW-UHFFFAOYSA-N	C10H9NO3	CC1=CC2=C(C=CC(=C2O)O)NC1=O	Hydroxyquinolones	143.9442323
5,6-Dihydroxy-3-methyl-2-oxo-1,2,5,6-tetrahydroquinoline|C06726	194.0811933	-1	[M+H]+	SQVOTYNRTIAIBT-UHFFFAOYSA-N	C10H11NO3	CC1=CC2=C(C=CC(C2O)O)NC1=O	Hydroxyquinolones	143.1784957
5,6-Dihydroxy-3-methyl-2-oxo-1,2,5,6-tetrahydroquinoline|C06726	176.0705933	-1	[M+H-H2O]+	SQVOTYNRTIAIBT-UHFFFAOYSA-N	C10H11NO3	CC1=CC2=C(C=CC(C2O)O)NC1=O	Hydroxyquinolones	138.8565524
5,6-Dihydroxy-3-methyl-2-oxo-1,2,5,6-tetrahydroquinoline|C06726	216.0631933	-1	[M+Na]+	SQVOTYNRTIAIBT-UHFFFAOYSA-N	C10H11NO3	CC1=CC2=C(C=CC(C2O)O)NC1=O	Hydroxyquinolones	148.3648809
5,6-Dihydroxy-3-methyl-2-oxo-1,2,5,6-tetrahydroquinoline|C06726	211.1077933	-1	[M+NH4]+	SQVOTYNRTIAIBT-UHFFFAOYSA-N	C10H11NO3	CC1=CC2=C(C=CC(C2O)O)NC1=O	Hydroxyquinolones	147.2042973
cis-1,2-Dihydro-3-ethylcatechol|C06727	141.0910297	-1	[M+H]+	BACDCBUEYBFLFV-JGVFFNPUSA-N	C8H12O2	CCC1=CC=C[C@@H]([C@@H]1O)O	1,2-diols	132.2299426
cis-1,2-Dihydro-3-ethylcatechol|C06727	123.0804297	-1	[M+H-H2O]+	BACDCBUEYBFLFV-JGVFFNPUSA-N	C8H12O2	CCC1=CC=C[C@@H]([C@@H]1O)O	1,2-diols	127.5913109
cis-1,2-Dihydro-3-ethylcatechol|C06727	163.0730297	-1	[M+Na]+	BACDCBUEYBFLFV-JGVFFNPUSA-N	C8H12O2	CCC1=CC=C[C@@H]([C@@H]1O)O	1,2-diols	137.8066837
cis-1,2-Dihydro-3-ethylcatechol|C06727	158.1176297	-1	[M+NH4]+	BACDCBUEYBFLFV-JGVFFNPUSA-N	C8H12O2	CCC1=CC=C[C@@H]([C@@H]1O)O	1,2-diols	136.5577443
3-Ethylcatechol|C06728	139.0753796	-1	[M+H]+	UUCQGNWZASKXNN-UHFFFAOYSA-N	C8H10O2	CCC1=C(C(=CC=C1)O)O	Catechols	128.5712257
3-Ethylcatechol|C06728	121.0647796	-1	[M+H-H2O]+	UUCQGNWZASKXNN-UHFFFAOYSA-N	C8H10O2	CCC1=C(C(=CC=C1)O)O	Catechols	123.8443043
3-Ethylcatechol|C06728	161.0573796	-1	[M+Na]+	UUCQGNWZASKXNN-UHFFFAOYSA-N	C8H10O2	CCC1=C(C(=CC=C1)O)O	Catechols	134.2562163
3-Ethylcatechol|C06728	156.1019796	-1	[M+NH4]+	UUCQGNWZASKXNN-UHFFFAOYSA-N	C8H10O2	CCC1=C(C(=CC=C1)O)O	Catechols	132.9828289
cis-1,2-Dihydroxy-4-methylcyclohexa-3,5-diene-1-carboxylate|C06729	171.0652089	-1	[M+H]+	KWQSYZVAOWYCNP-UHFFFAOYSA-N	C8H10O4	CC1=CC(C(C=C1)(C(=O)O)O)O	Beta hydroxy acids and derivatives	137.5031404
cis-1,2-Dihydroxy-4-methylcyclohexa-3,5-diene-1-carboxylate|C06729	153.0546089	-1	[M+H-H2O]+	KWQSYZVAOWYCNP-UHFFFAOYSA-N	C8H10O4	CC1=CC(C(C=C1)(C(=O)O)O)O	Beta hydroxy acids and derivatives	133.1227766
cis-1,2-Dihydroxy-4-methylcyclohexa-3,5-diene-1-carboxylate|C06729	193.0472089	-1	[M+Na]+	KWQSYZVAOWYCNP-UHFFFAOYSA-N	C8H10O4	CC1=CC(C(C=C1)(C(=O)O)O)O	Beta hydroxy acids and derivatives	142.7625517
cis-1,2-Dihydroxy-4-methylcyclohexa-3,5-diene-1-carboxylate|C06729	188.0918089	-1	[M+NH4]+	KWQSYZVAOWYCNP-UHFFFAOYSA-N	C8H10O4	CC1=CC(C(C=C1)(C(=O)O)O)O	Beta hydroxy acids and derivatives	141.5853434
4-Methylcatechol|C06730	125.0597296	-1	[M+H]+	ZBCATMYQYDCTIZ-UHFFFAOYSA-N	C7H8O2	CC1=CC(=C(C=C1)O)O	Catechols	124.2574111
4-Methylcatechol|C06730	107.0491296	-1	[M+H-H2O]+	ZBCATMYQYDCTIZ-UHFFFAOYSA-N	C7H8O2	CC1=CC(=C(C=C1)O)O	Catechols	119.3859039
4-Methylcatechol|C06730	147.0417296	-1	[M+Na]+	ZBCATMYQYDCTIZ-UHFFFAOYSA-N	C7H8O2	CC1=CC(=C(C=C1)O)O	Catechols	130.1202187
4-Methylcatechol|C06730	142.0863296	-1	[M+NH4]+	ZBCATMYQYDCTIZ-UHFFFAOYSA-N	C7H8O2	CC1=CC(=C(C=C1)O)O	Catechols	128.8066205
1,2-Dihydroxy-6-methylcyclohexa-3,5-dienecarboxylate|C06731	171.0652089	-1	[M+H]+	LHEBXDITPBTHSR-UHFFFAOYSA-N	C8H10O4	CC1=CC=CC(C1(C(=O)O)O)O	Beta hydroxy acids and derivatives	137.76398
1,2-Dihydroxy-6-methylcyclohexa-3,5-dienecarboxylate|C06731	153.0546089	-1	[M+H-H2O]+	LHEBXDITPBTHSR-UHFFFAOYSA-N	C8H10O4	CC1=CC=CC(C1(C(=O)O)O)O	Beta hydroxy acids and derivatives	133.4231623
1,2-Dihydroxy-6-methylcyclohexa-3,5-dienecarboxylate|C06731	193.0472089	-1	[M+Na]+	LHEBXDITPBTHSR-UHFFFAOYSA-N	C8H10O4	CC1=CC=CC(C1(C(=O)O)O)O	Beta hydroxy acids and derivatives	142.9750925
1,2-Dihydroxy-6-methylcyclohexa-3,5-dienecarboxylate|C06731	188.0918089	-1	[M+NH4]+	LHEBXDITPBTHSR-UHFFFAOYSA-N	C8H10O4	CC1=CC=CC(C1(C(=O)O)O)O	Beta hydroxy acids and derivatives	141.8087746
alpha,beta-Didehydrotryptophan|C06732	203.0815276	-1	[M+H]+	HXAJMKJPBQFASJ-UITAMQMPSA-N	C11H10N2O2	C1=CC=C2C(=C1)C(=CN2)/C=C(/C(=O)O)\N	Alpha amino acids	144.9524232
alpha,beta-Didehydrotryptophan|C06732	185.0709276	-1	[M+H-H2O]+	HXAJMKJPBQFASJ-UITAMQMPSA-N	C11H10N2O2	C1=CC=C2C(=C1)C(=CN2)/C=C(/C(=O)O)\N	Alpha amino acids	140.7561099
alpha,beta-Didehydrotryptophan|C06732	225.0635276	-1	[M+Na]+	HXAJMKJPBQFASJ-UITAMQMPSA-N	C11H10N2O2	C1=CC=C2C(=C1)C(=CN2)/C=C(/C(=O)O)\N	Alpha amino acids	149.985077
alpha,beta-Didehydrotryptophan|C06732	220.1081276	-1	[M+NH4]+	HXAJMKJPBQFASJ-UITAMQMPSA-N	C11H10N2O2	C1=CC=C2C(=C1)C(=CN2)/C=C(/C(=O)O)\N	Alpha amino acids	148.8591843
8'-apo-beta-Carotenol|C06733	419.3308663	-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	214.3308953
8'-apo-beta-Carotenol|C06733	401.3202663	-1	[M+H-H2O]+	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	212.0017083
8'-apo-beta-Carotenol|C06733	441.3128663	-1	[M+Na]+	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	217.1035577
8'-apo-beta-Carotenol|C06733	436.3574663	-1	[M+NH4]+	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	216.4852742
14'-apo-beta-Carotenal|C06734	311.2369658	-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	182.8011788
14'-apo-beta-Carotenal|C06734	293.2263658	-1	[M+H-H2O]+	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	179.6964581
14'-apo-beta-Carotenal|C06734	333.2189658	-1	[M+Na]+	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	186.5082057
14'-apo-beta-Carotenal|C06734	328.2635658	-1	[M+NH4]+	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	185.6804783
(E)-11-Tetradecenoyl-CoA|C06736	976.3052248	-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	285.3630801
(E)-11-Tetradecenoyl-CoA|C06736	958.2946248	-1	[M+H-H2O]+	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	285.9435912
(E)-11-Tetradecenoyl-CoA|C06736	998.2872248	-1	[M+Na]+	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	284.6073406
(E)-11-Tetradecenoyl-CoA|C06736	993.3318248	-1	[M+NH4]+	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	284.7821937
Glucosyl-limonin|C06740	651.2647564	-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	238.5435002
Glucosyl-limonin|C06740	633.2541564	-1	[M+H-H2O]+	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	237.7301619
Glucosyl-limonin|C06740	673.2467564	-1	[M+Na]+	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	239.4597725
Glucosyl-limonin|C06740	668.2913564	-1	[M+NH4]+	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	239.2605355
2'-Hydroxybiphenyl-2-sulfinate|C06742	235.0423653	-1	[M+H]+	HPKSNFTYZHYEKV-UHFFFAOYSA-N	C12H10O3S	C1=CC=C(C(=C1)C2=CC=CC=C2S(=O)O)O	Biphenyls and derivatives	151.0512609
2'-Hydroxybiphenyl-2-sulfinate|C06742	217.0317653	-1	[M+H-H2O]+	HPKSNFTYZHYEKV-UHFFFAOYSA-N	C12H10O3S	C1=CC=C(C(=C1)C2=CC=CC=C2S(=O)O)O	Biphenyls and derivatives	146.9269276
2'-Hydroxybiphenyl-2-sulfinate|C06742	257.0243653	-1	[M+Na]+	HPKSNFTYZHYEKV-UHFFFAOYSA-N	C12H10O3S	C1=CC=C(C(=C1)C2=CC=CC=C2S(=O)O)O	Biphenyls and derivatives	155.9941123
2'-Hydroxybiphenyl-2-sulfinate|C06742	252.0689653	-1	[M+NH4]+	HPKSNFTYZHYEKV-UHFFFAOYSA-N	C12H10O3S	C1=CC=C(C(=C1)C2=CC=CC=C2S(=O)O)O	Biphenyls and derivatives	154.888647
N-(2-Phenylethyl)-acetamide|C06746	164.1070141	-1	[M+H]+	MODKMHXGCGKTLE-UHFFFAOYSA-N	C10H13NO	CC(=O)NCCC1=CC=CC=C1	N-acetyl-2-arylethylamines	135.1787352
N-(2-Phenylethyl)-acetamide|C06746	146.0964141	-1	[M+H-H2O]+	MODKMHXGCGKTLE-UHFFFAOYSA-N	C10H13NO	CC(=O)NCCC1=CC=CC=C1	N-acetyl-2-arylethylamines	130.8285337
N-(2-Phenylethyl)-acetamide|C06746	186.0890141	-1	[M+Na]+	MODKMHXGCGKTLE-UHFFFAOYSA-N	C10H13NO	CC(=O)NCCC1=CC=CC=C1	N-acetyl-2-arylethylamines	140.4020243
N-(2-Phenylethyl)-acetamide|C06746	181.1336141	-1	[M+NH4]+	MODKMHXGCGKTLE-UHFFFAOYSA-N	C10H13NO	CC(=O)NCCC1=CC=CC=C1	N-acetyl-2-arylethylamines	139.2328925
Phenylmethanesulfonyl fluoride|C06747	175.0223787	-1	[M+H]+	YBYRMVIVWMBXKQ-UHFFFAOYSA-N	C7H7FO2S	C1=CC=C(C=C1)CS(=O)(=O)F	Benzene and substituted derivatives	135.7083979
Phenylmethanesulfonyl fluoride|C06747	157.0117787	-1	[M+H-H2O]+	YBYRMVIVWMBXKQ-UHFFFAOYSA-N	C7H7FO2S	C1=CC=C(C=C1)CS(=O)(=O)F	Benzene and substituted derivatives	131.3140561
Phenylmethanesulfonyl fluoride|C06747	197.0043787	-1	[M+Na]+	YBYRMVIVWMBXKQ-UHFFFAOYSA-N	C7H7FO2S	C1=CC=C(C=C1)CS(=O)(=O)F	Benzene and substituted derivatives	140.9846496
Phenylmethanesulfonyl fluoride|C06747	192.0489787	-1	[M+NH4]+	YBYRMVIVWMBXKQ-UHFFFAOYSA-N	C7H7FO2S	C1=CC=C(C=C1)CS(=O)(=O)F	Benzene and substituted derivatives	139.8036663
6-Hydroxycyclohex-1-ene-1-carbonyl-CoA|C06749	892.1749388	-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	260.4026202
6-Hydroxycyclohex-1-ene-1-carbonyl-CoA|C06749	874.1643388	-1	[M+H-H2O]+	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	260.9044221
6-Hydroxycyclohex-1-ene-1-carbonyl-CoA|C06749	914.1569388	-1	[M+Na]+	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	259.7284892
6-Hydroxycyclohex-1-ene-1-carbonyl-CoA|C06749	909.2015388	-1	[M+NH4]+	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	259.8863306
1,2-Dichloroethane|C06752	98.97630552	-1	[M+H]+	WSLDOOZREJYCGB-UHFFFAOYSA-N	C2H4Cl2	C(CCl)Cl	Organochlorides	123.9418186
1,2-Dichloroethane|C06752	80.96570552	-1	[M+H-H2O]+	WSLDOOZREJYCGB-UHFFFAOYSA-N	C2H4Cl2	C(CCl)Cl	Organochlorides	119.6063651
1,2-Dichloroethane|C06752	120.9583055	-1	[M+Na]+	WSLDOOZREJYCGB-UHFFFAOYSA-N	C2H4Cl2	C(CCl)Cl	Organochlorides	129.1577126
1,2-Dichloroethane|C06752	116.0029055	-1	[M+NH4]+	WSLDOOZREJYCGB-UHFFFAOYSA-N	C2H4Cl2	C(CCl)Cl	Organochlorides	127.989235
2-Chloroethanol|C06753	81.0101925	-1	[M+H]+	SZIFAVKTNFCBPC-UHFFFAOYSA-N	C2H5ClO	C(CCl)O	Chlorohydrins	123.5976452
2-Chloroethanol|C06753	62.9995925	-1	[M+H-H2O]+	SZIFAVKTNFCBPC-UHFFFAOYSA-N	C2H5ClO	C(CCl)O	Chlorohydrins	119.1660429
2-Chloroethanol|C06753	102.9921925	-1	[M+Na]+	SZIFAVKTNFCBPC-UHFFFAOYSA-N	C2H5ClO	C(CCl)O	Chlorohydrins	128.9321577
2-Chloroethanol|C06753	98.0367925	-1	[M+NH4]+	SZIFAVKTNFCBPC-UHFFFAOYSA-N	C2H5ClO	C(CCl)O	Chlorohydrins	127.7368213
Chloroacetaldehyde|C06754	78.99454242	-1	[M+H]+	QSKPIOLLBIHNAC-UHFFFAOYSA-N	C2H3ClO	C(C=O)Cl	Organochlorides	123.3388442
Chloroacetaldehyde|C06754	60.98394242	-1	[M+H-H2O]+	QSKPIOLLBIHNAC-UHFFFAOYSA-N	C2H3ClO	C(C=O)Cl	Organochlorides	118.879968
Chloroacetaldehyde|C06754	100.9765424	-1	[M+Na]+	QSKPIOLLBIHNAC-UHFFFAOYSA-N	C2H3ClO	C(C=O)Cl	Organochlorides	128.7068465
Chloroacetaldehyde|C06754	96.02114242	-1	[M+NH4]+	QSKPIOLLBIHNAC-UHFFFAOYSA-N	C2H3ClO	C(C=O)Cl	Organochlorides	127.5039418
Chloroacetic acid|C06755	94.98945704	-1	[M+H]+	FOCAUTSVDIKZOP-UHFFFAOYSA-N	C2H3ClO2	C(C(=O)O)Cl	Alpha-halocarboxylic acids	125.4788626
Chloroacetic acid|C06755	76.97885704	-1	[M+H-H2O]+	FOCAUTSVDIKZOP-UHFFFAOYSA-N	C2H3ClO2	C(C(=O)O)Cl	Alpha-halocarboxylic acids	121.1006409
Chloroacetic acid|C06755	116.971457	-1	[M+Na]+	FOCAUTSVDIKZOP-UHFFFAOYSA-N	C2H3ClO2	C(C(=O)O)Cl	Alpha-halocarboxylic acids	130.7459909
Chloroacetic acid|C06755	112.016057	-1	[M+NH4]+	FOCAUTSVDIKZOP-UHFFFAOYSA-N	C2H3ClO2	C(C(=O)O)Cl	Alpha-halocarboxylic acids	129.5660572
p-Xylene|C06756	107.0855504	-1	[M+H]+	URLKBWYHVLBVBO-UHFFFAOYSA-N	C8H10	CC1=CC=C(C=C1)C	p-Xylenes	114.7580694
p-Xylene|C06756	89.0749504	-1	[M+H-H2O]+	URLKBWYHVLBVBO-UHFFFAOYSA-N	C8H10	CC1=CC=C(C=C1)C	p-Xylenes	109.6268636
p-Xylene|C06756	129.0675504	-1	[M+Na]+	URLKBWYHVLBVBO-UHFFFAOYSA-N	C8H10	CC1=CC=C(C=C1)C	p-Xylenes	120.9406567
p-Xylene|C06756	124.1121504	-1	[M+NH4]+	URLKBWYHVLBVBO-UHFFFAOYSA-N	C8H10	CC1=CC=C(C=C1)C	p-Xylenes	119.5547064
4-Methylbenzyl alcohol|C06757	123.080465	-1	[M+H]+	KMTDMTZBNYGUNX-UHFFFAOYSA-N	C8H10O	CC1=CC=C(C=C1)CO	Benzyl alcohols	123.1031385
4-Methylbenzyl alcohol|C06757	105.069865	-1	[M+H-H2O]+	KMTDMTZBNYGUNX-UHFFFAOYSA-N	C8H10O	CC1=CC=C(C=C1)CO	Benzyl alcohols	118.2119048
4-Methylbenzyl alcohol|C06757	145.062465	-1	[M+Na]+	KMTDMTZBNYGUNX-UHFFFAOYSA-N	C8H10O	CC1=CC=C(C=C1)CO	Benzyl alcohols	128.9903047
4-Methylbenzyl alcohol|C06757	140.107065	-1	[M+NH4]+	KMTDMTZBNYGUNX-UHFFFAOYSA-N	C8H10O	CC1=CC=C(C=C1)CO	Benzyl alcohols	127.6711887
p-Tolualdehyde|C06758	121.0648149	-1	[M+H]+	FXLOVSHXALFLKQ-UHFFFAOYSA-N	C8H8O	CC1=CC=C(C=C1)C=O	Benzoyl derivatives	122.0323005
p-Tolualdehyde|C06758	103.0542149	-1	[M+H-H2O]+	FXLOVSHXALFLKQ-UHFFFAOYSA-N	C8H8O	CC1=CC=C(C=C1)C=O	Benzoyl derivatives	117.1112006
p-Tolualdehyde|C06758	143.0468149	-1	[M+Na]+	FXLOVSHXALFLKQ-UHFFFAOYSA-N	C8H8O	CC1=CC=C(C=C1)C=O	Benzoyl derivatives	127.9561239
p-Tolualdehyde|C06758	138.0914149	-1	[M+NH4]+	FXLOVSHXALFLKQ-UHFFFAOYSA-N	C8H8O	CC1=CC=C(C=C1)C=O	Benzoyl derivatives	126.6287253
2-Hydroxy-5-methyl-cis,cis-muconic semialdehyde|C06760	157.0495588	-1	[M+H]+	RCQVZEIXOOIRRL-MQQKCMAXSA-N	C7H8O4	C/C(=C\O)/C=C/C(=O)C(=O)O	Medium-chain keto acids and derivatives	135.4033825
2-Hydroxy-5-methyl-cis,cis-muconic semialdehyde|C06760	139.0389588	-1	[M+H-H2O]+	RCQVZEIXOOIRRL-MQQKCMAXSA-N	C7H8O4	C/C(=C\O)/C=C/C(=O)C(=O)O	Medium-chain keto acids and derivatives	131.3364238
2-Hydroxy-5-methyl-cis,cis-muconic semialdehyde|C06760	179.0315588	-1	[M+Na]+	RCQVZEIXOOIRRL-MQQKCMAXSA-N	C7H8O4	C/C(=C\O)/C=C/C(=O)C(=O)O	Medium-chain keto acids and derivatives	140.283929
2-Hydroxy-5-methyl-cis,cis-muconic semialdehyde|C06760	174.0761588	-1	[M+NH4]+	RCQVZEIXOOIRRL-MQQKCMAXSA-N	C7H8O4	C/C(=C\O)/C=C/C(=O)C(=O)O	Medium-chain keto acids and derivatives	139.191773
(4E)-2-Oxohexenoic acid|C06761	129.0546442	-1	[M+H]+	XGNKMQBCAVIQOR-NSCUHMNNSA-N	C6H8O3	C/C=C/CC(=O)C(=O)O	Medium-chain keto acids and derivatives	130.2844312
(4E)-2-Oxohexenoic acid|C06761	111.0440442	-1	[M+H-H2O]+	XGNKMQBCAVIQOR-NSCUHMNNSA-N	C6H8O3	C/C=C/CC(=O)C(=O)O	Medium-chain keto acids and derivatives	126.017105
(4E)-2-Oxohexenoic acid|C06761	151.0366442	-1	[M+Na]+	XGNKMQBCAVIQOR-NSCUHMNNSA-N	C6H8O3	C/C=C/CC(=O)C(=O)O	Medium-chain keto acids and derivatives	135.4117308
(4E)-2-Oxohexenoic acid|C06761	146.0812442	-1	[M+NH4]+	XGNKMQBCAVIQOR-NSCUHMNNSA-N	C6H8O3	C/C=C/CC(=O)C(=O)O	Medium-chain keto acids and derivatives	134.2637437
4-Hydroxy-2-oxohexanoic acid|C06762	147.0652089	-1	[M+H]+	ALFQPWXBAWHVDP-UHFFFAOYSA-N	C6H10O4	CCC(CC(=O)C(=O)O)O	Medium-chain keto acids and derivatives	134.6935981
4-Hydroxy-2-oxohexanoic acid|C06762	129.0546089	-1	[M+H-H2O]+	ALFQPWXBAWHVDP-UHFFFAOYSA-N	C6H10O4	CCC(CC(=O)C(=O)O)O	Medium-chain keto acids and derivatives	130.6088447
4-Hydroxy-2-oxohexanoic acid|C06762	169.0472089	-1	[M+Na]+	ALFQPWXBAWHVDP-UHFFFAOYSA-N	C6H10O4	CCC(CC(=O)C(=O)O)O	Medium-chain keto acids and derivatives	139.5964671
4-Hydroxy-2-oxohexanoic acid|C06762	164.0918089	-1	[M+NH4]+	ALFQPWXBAWHVDP-UHFFFAOYSA-N	C6H10O4	CCC(CC(=O)C(=O)O)O	Medium-chain keto acids and derivatives	138.4992221
Nojirimycin|C06763	180.0866726	-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	140.8483653
Nojirimycin|C06763	162.0760726	-1	[M+H-H2O]+	BGMYHTUCJVZIRP-GASJEMHNSA-N	C6H13NO5	C([C@@H]1[C@H]([C@@H]([C@H](C(N1)O)O)O)O)O	Piperidines	136.5828961
Nojirimycin|C06763	202.0686726	-1	[M+Na]+	BGMYHTUCJVZIRP-GASJEMHNSA-N	C6H13NO5	C([C@@H]1[C@H]([C@@H]([C@H](C(N1)O)O)O)O)O	Piperidines	145.9666425
Nojirimycin|C06763	197.1132726	-1	[M+NH4]+	BGMYHTUCJVZIRP-GASJEMHNSA-N	C6H13NO5	C([C@@H]1[C@H]([C@@H]([C@H](C(N1)O)O)O)O)O	Piperidines	144.8213341
Tetranactin|C06764	793.5096783	-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	282.6075577
Tetranactin|C06764	775.4990783	-1	[M+H-H2O]+	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	282.5443625
Tetranactin|C06764	815.4916783	-1	[M+Na]+	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	282.6326902
Tetranactin|C06764	810.5362783	-1	[M+NH4]+	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	282.6319872
Hemine|C06767	652.1534459	-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	240.7911514
Hemine|C06767	634.1428459	-1	[M+H-H2O]+	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	239.3978387
Hemine|C06767	674.1354459	-1	[M+Na]+	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	242.412635
Hemine|C06767	669.1800459	-1	[M+NH4]+	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	242.0546874
Vibriobactin|C06769	706.2719074	-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	254.8669865
Vibriobactin|C06769	688.2613074	-1	[M+H-H2O]+	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	254.4425636
Vibriobactin|C06769	728.2539074	-1	[M+Na]+	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	255.3077577
Vibriobactin|C06769	723.2985074	-1	[M+NH4]+	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	255.2157824
Triethanolamine|C06771	150.1124935	-1	[M+H]+	GSEJCLTVZPLZKY-UHFFFAOYSA-N	C6H15NO3	C(CO)N(CCO)CCO	1,2-aminoalcohols	134.3666315
Triethanolamine|C06771	132.1018935	-1	[M+H-H2O]+	GSEJCLTVZPLZKY-UHFFFAOYSA-N	C6H15NO3	C(CO)N(CCO)CCO	1,2-aminoalcohols	130.5402442
Triethanolamine|C06771	172.0944935	-1	[M+Na]+	GSEJCLTVZPLZKY-UHFFFAOYSA-N	C6H15NO3	C(CO)N(CCO)CCO	1,2-aminoalcohols	138.9543327
Triethanolamine|C06771	167.1390935	-1	[M+NH4]+	GSEJCLTVZPLZKY-UHFFFAOYSA-N	C6H15NO3	C(CO)N(CCO)CCO	1,2-aminoalcohols	137.9281146
Diethanolamine|C06772	106.0862787	-1	[M+H]+	ZBCBWPMODOFKDW-UHFFFAOYSA-N	C4H11NO2	C(CO)NCCO	1,2-aminoalcohols	125.9648876
Diethanolamine|C06772	88.0756787	-1	[M+H-H2O]+	ZBCBWPMODOFKDW-UHFFFAOYSA-N	C4H11NO2	C(CO)NCCO	1,2-aminoalcohols	121.7863952
Diethanolamine|C06772	128.0682787	-1	[M+Na]+	ZBCBWPMODOFKDW-UHFFFAOYSA-N	C4H11NO2	C(CO)NCCO	1,2-aminoalcohols	130.9860791
Diethanolamine|C06772	123.1128787	-1	[M+NH4]+	ZBCBWPMODOFKDW-UHFFFAOYSA-N	C4H11NO2	C(CO)NCCO	1,2-aminoalcohols	129.8617901
11-O-Demethylpradinone II|C06773	481.0765615	-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	209.0311394
11-O-Demethylpradinone II|C06773	463.0659615	-1	[M+H-H2O]+	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	206.8028175
11-O-Demethylpradinone II|C06773	503.0585615	-1	[M+Na]+	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	211.6579304
11-O-Demethylpradinone II|C06773	498.1031615	-1	[M+NH4]+	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	211.074708
11-O-Demethyl-7-methoxypradinone II|C06774	495.0922115	-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	212.6312323
11-O-Demethyl-7-methoxypradinone II|C06774	477.0816115	-1	[M+H-H2O]+	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	210.5031467
11-O-Demethyl-7-methoxypradinone II|C06774	517.0742115	-1	[M+Na]+	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	215.1362311
11-O-Demethyl-7-methoxypradinone II|C06774	512.1188115	-1	[M+NH4]+	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	214.580409
11-O-Demethylpradinone I|C06775	465.0816468	-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	206.6822418
11-O-Demethylpradinone I|C06775	447.0710468	-1	[M+H-H2O]+	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	204.3472925
11-O-Demethylpradinone I|C06775	487.0636468	-1	[M+Na]+	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	209.4389825
11-O-Demethylpradinone I|C06775	482.1082468	-1	[M+NH4]+	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	208.8264868
11-O-Demethylpradimicinone I|C06776	536.1187607	-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	221.0937403
11-O-Demethylpradimicinone I|C06776	518.1081607	-1	[M+H-H2O]+	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	219.3642491
11-O-Demethylpradimicinone I|C06776	558.1007607	-1	[M+Na]+	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	223.1145888
11-O-Demethylpradimicinone I|C06776	553.1453607	-1	[M+NH4]+	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	222.6676742
Pradimicinone I|C06777	550.1344107	-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	224.8953939
Pradimicinone I|C06777	532.1238107	-1	[M+H-H2O]+	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	223.2671521
Pradimicinone I|C06777	572.1164107	-1	[M+Na]+	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	226.7936336
Pradimicinone I|C06777	567.1610107	-1	[M+NH4]+	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	226.3742632
11-O-Demethylpradimicinone II|C06778	552.1136753	-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	222.9999879
11-O-Demethylpradimicinone II|C06778	534.1030753	-1	[M+H-H2O]+	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	221.3698138
11-O-Demethylpradimicinone II|C06778	574.0956753	-1	[M+Na]+	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	224.9000615
11-O-Demethylpradimicinone II|C06778	569.1402753	-1	[M+NH4]+	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	224.4803279
11-O-Demethyl-7-methoxypradimicinone II|C06779	566.1293254	-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	226.6123827
11-O-Demethyl-7-methoxypradimicinone II|C06779	548.1187254	-1	[M+H-H2O]+	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	225.0720765
11-O-Demethyl-7-methoxypradimicinone II|C06779	588.1113254	-1	[M+Na]+	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	228.403611
11-O-Demethyl-7-methoxypradimicinone II|C06779	583.1559254	-1	[M+NH4]+	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	228.0083313
Pradimicinone II|C06780	566.1293254	-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	226.68555
Pradimicinone II|C06780	548.1187254	-1	[M+H-H2O]+	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	225.1580116
Pradimicinone II|C06780	588.1113254	-1	[M+Na]+	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	228.4613428
Pradimicinone II|C06780	583.1559254	-1	[M+NH4]+	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	228.0695284
7-Methoxypradimicinone II|C06781	580.1449754	-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	230.2682415
7-Methoxypradimicinone II|C06781	562.1343754	-1	[M+H-H2O]+	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	228.8281427
7-Methoxypradimicinone II|C06781	602.1269754	-1	[M+Na]+	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	231.9382382
7-Methoxypradimicinone II|C06781	597.1715754	-1	[M+NH4]+	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	231.5701822
7-Hydroxylpradimicin A|C06782	857.2611275	-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	271.5068363
7-Hydroxylpradimicin A|C06782	839.2505275	-1	[M+H-H2O]+	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	271.6259427
7-Hydroxylpradimicin A|C06782	879.2431275	-1	[M+Na]+	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	271.2960004
7-Hydroxylpradimicin A|C06782	874.2877275	-1	[M+NH4]+	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	271.3497727
Pradimicin B|C06783	709.2239541	-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	253.4193262
Pradimicin B|C06783	691.2133541	-1	[M+H-H2O]+	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	252.8212215
Pradimicin B|C06783	731.2059541	-1	[M+Na]+	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	254.0713897
Pradimicin B|C06783	726.2505541	-1	[M+NH4]+	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	253.9318515
Pradimicin A|C06784	841.2662129	-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	270.6822428
Pradimicin A|C06784	823.2556129	-1	[M+H-H2O]+	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	270.7300485
Pradimicin A|C06784	863.2482129	-1	[M+Na]+	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	270.5575067
Pradimicin A|C06784	858.2928129	-1	[M+NH4]+	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	270.5919598
Dexylosylpradimicin C|C06785	695.208304	-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	250.1614313
Dexylosylpradimicin C|C06785	677.197704	-1	[M+H-H2O]+	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	249.4729391
Dexylosylpradimicin C|C06785	717.190304	-1	[M+Na]+	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	250.9222804
Dexylosylpradimicin C|C06785	712.234904	-1	[M+NH4]+	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	250.7583679
Pradimicin C|C06786	827.2505628	-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	267.5349429
Pradimicin C|C06786	809.2399628	-1	[M+H-H2O]+	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	267.5356035
Pradimicin C|C06786	849.2325628	-1	[M+Na]+	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	267.4661593
Pradimicin C|C06786	844.2771628	-1	[M+NH4]+	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	267.4881525
Dexylosylbenanomicin A|C06787	696.1923196	-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	249.528049
Dexylosylbenanomicin A|C06787	678.1817196	-1	[M+H-H2O]+	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	248.8322672
Dexylosylbenanomicin A|C06787	718.1743196	-1	[M+Na]+	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	250.2975801
Dexylosylbenanomicin A|C06787	713.2189196	-1	[M+NH4]+	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	250.131731
Benanomicin A|C06788	828.2345784	-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	266.7439813
Benanomicin A|C06788	810.2239784	-1	[M+H-H2O]+	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	266.7406244
Benanomicin A|C06788	850.2165784	-1	[M+Na]+	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	266.6799137
Benanomicin A|C06788	845.2611784	-1	[M+NH4]+	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	266.7008617
Tetrachloroethene|C06789	164.8827107	-1	[M+H]+	CYTYCFOTNPOANT-UHFFFAOYSA-N	C2Cl4	C(=C(Cl)Cl)(Cl)Cl	Vinyl chlorides	130.3007655
Tetrachloroethene|C06789	146.8721107	-1	[M+H-H2O]+	CYTYCFOTNPOANT-UHFFFAOYSA-N	C2Cl4	C(=C(Cl)Cl)(Cl)Cl	Vinyl chlorides	126.3535257
Tetrachloroethene|C06789	186.8647107	-1	[M+Na]+	CYTYCFOTNPOANT-UHFFFAOYSA-N	C2Cl4	C(=C(Cl)Cl)(Cl)Cl	Vinyl chlorides	135.0363845
Tetrachloroethene|C06789	181.9093107	-1	[M+NH4]+	CYTYCFOTNPOANT-UHFFFAOYSA-N	C2Cl4	C(=C(Cl)Cl)(Cl)Cl	Vinyl chlorides	133.9767831
Trichloroethene|C06790	130.9216831	-1	[M+H]+	XSTXAVWGXDQKEL-UHFFFAOYSA-N	C2HCl3	C(=C(Cl)Cl)Cl	Vinyl chlorides	127.9253755
Trichloroethene|C06790	112.9110831	-1	[M+H-H2O]+	XSTXAVWGXDQKEL-UHFFFAOYSA-N	C2HCl3	C(=C(Cl)Cl)Cl	Vinyl chlorides	123.7543876
Trichloroethene|C06790	152.9036831	-1	[M+Na]+	XSTXAVWGXDQKEL-UHFFFAOYSA-N	C2HCl3	C(=C(Cl)Cl)Cl	Vinyl chlorides	132.9369849
Trichloroethene|C06790	147.9482831	-1	[M+NH4]+	XSTXAVWGXDQKEL-UHFFFAOYSA-N	C2HCl3	C(=C(Cl)Cl)Cl	Vinyl chlorides	131.8148949
trans-1,2-Dichloroethene|C06791	96.96065544	-1	[M+H]+	KFUSEUYYWQURPO-OWOJBTEDSA-N	C2H2Cl2	C(=C/Cl)\Cl	Vinyl chlorides	125.8212686
trans-1,2-Dichloroethene|C06791	78.95005544	-1	[M+H-H2O]+	KFUSEUYYWQURPO-OWOJBTEDSA-N	C2H2Cl2	C(=C/Cl)\Cl	Vinyl chlorides	121.4395289
trans-1,2-Dichloroethene|C06791	118.9426554	-1	[M+Na]+	KFUSEUYYWQURPO-OWOJBTEDSA-N	C2H2Cl2	C(=C/Cl)\Cl	Vinyl chlorides	131.093694
trans-1,2-Dichloroethene|C06791	113.9872554	-1	[M+NH4]+	KFUSEUYYWQURPO-OWOJBTEDSA-N	C2H2Cl2	C(=C/Cl)\Cl	Vinyl chlorides	129.9124699
Vinyl chloride|C06793	62.9996278	-1	[M+H]+	BZHJMEDXRYGGRV-UHFFFAOYSA-N	C2H3Cl	C=CCl	Vinyl chlorides	123.2208327
Vinyl chloride|C06793	44.9890278	-1	[M+H-H2O]+	BZHJMEDXRYGGRV-UHFFFAOYSA-N	C2H3Cl	C=CCl	Vinyl chlorides	118.648572
Vinyl chloride|C06793	84.9816278	-1	[M+Na]+	BZHJMEDXRYGGRV-UHFFFAOYSA-N	C2H3Cl	C=CCl	Vinyl chlorides	128.7304987
Vinyl chloride|C06793	80.0262278	-1	[M+NH4]+	BZHJMEDXRYGGRV-UHFFFAOYSA-N	C2H3Cl	C=CCl	Vinyl chlorides	127.4953472
Granaticin|C06799	445.112947	-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	202.2979544
Granaticin|C06799	427.102347	-1	[M+H-H2O]+	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	199.9838008
Granaticin|C06799	467.094947	-1	[M+Na]+	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	205.0303337
Granaticin|C06799	462.139547	-1	[M+NH4]+	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	204.423233
Aflatoxin B1|C06800	313.0706882	-1	[M+H]+	OQIQSTLJSLGHID-UHFFFAOYSA-N	C17H12O6	COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5C=COC5OC4=C1	Difurocoumarocyclopentenones	170.2001773
Aflatoxin B1|C06800	295.0600882	-1	[M+H-H2O]+	OQIQSTLJSLGHID-UHFFFAOYSA-N	C17H12O6	COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5C=COC5OC4=C1	Difurocoumarocyclopentenones	166.7410476
Aflatoxin B1|C06800	335.0526882	-1	[M+Na]+	OQIQSTLJSLGHID-UHFFFAOYSA-N	C17H12O6	COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5C=COC5OC4=C1	Difurocoumarocyclopentenones	174.3291643
Aflatoxin B1|C06800	330.0972882	-1	[M+NH4]+	OQIQSTLJSLGHID-UHFFFAOYSA-N	C17H12O6	COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5C=COC5OC4=C1	Difurocoumarocyclopentenones	173.4073391
Tetracenomycin C|C06801	473.1078616	-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	206.4309061
Tetracenomycin C|C06801	455.0972616	-1	[M+H-H2O]+	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	204.2561806
Tetracenomycin C|C06801	495.0898616	-1	[M+Na]+	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	208.9929533
Tetracenomycin C|C06801	490.1344616	-1	[M+NH4]+	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	208.4242611
Acarbose|C06802	646.2553139	-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	238.9560987
Acarbose|C06802	628.2447139	-1	[M+H-H2O]+	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	238.3589268
Acarbose|C06802	668.2373139	-1	[M+Na]+	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	239.6038961
Acarbose|C06802	663.2819139	-1	[M+NH4]+	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	239.4656227
Acebutolol|C06803	337.2122076	-1	[M+H]+	GOEMGAFJFRBGGG-UHFFFAOYSA-N	C18H28N2O4	CCCC(=O)NC1=CC(=C(C=C1)OCC(CNC(C)C)O)C(=O)C	Alkyl-phenylketones	184.6620388
Acebutolol|C06803	319.2016076	-1	[M+H-H2O]+	GOEMGAFJFRBGGG-UHFFFAOYSA-N	C18H28N2O4	CCCC(=O)NC1=CC(=C(C=C1)OCC(CNC(C)C)O)C(=O)C	Alkyl-phenylketones	182.0284105
Acebutolol|C06803	359.1942076	-1	[M+Na]+	GOEMGAFJFRBGGG-UHFFFAOYSA-N	C18H28N2O4	CCCC(=O)NC1=CC(=C(C=C1)OCC(CNC(C)C)O)C(=O)C	Alkyl-phenylketones	187.7864503
Acebutolol|C06803	354.2388076	-1	[M+NH4]+	GOEMGAFJFRBGGG-UHFFFAOYSA-N	C18H28N2O4	CCCC(=O)NC1=CC(=C(C=C1)OCC(CNC(C)C)O)C(=O)C	Alkyl-phenylketones	187.0907851
Acetaminophen|C06804	152.0706286	-1	[M+H]+	RZVAJINKPMORJF-UHFFFAOYSA-N	C8H9NO2	CC(=O)NC1=CC=C(C=C1)O	1-hydroxy-2-unsubstituted benzenoids	132.6122171
Acetaminophen|C06804	134.0600286	-1	[M+H-H2O]+	RZVAJINKPMORJF-UHFFFAOYSA-N	C8H9NO2	CC(=O)NC1=CC=C(C=C1)O	1-hydroxy-2-unsubstituted benzenoids	128.1468057
Acetaminophen|C06804	174.0526286	-1	[M+Na]+	RZVAJINKPMORJF-UHFFFAOYSA-N	C8H9NO2	CC(=O)NC1=CC=C(C=C1)O	1-hydroxy-2-unsubstituted benzenoids	137.9768271
Acetaminophen|C06804	169.0972286	-1	[M+NH4]+	RZVAJINKPMORJF-UHFFFAOYSA-N	C8H9NO2	CC(=O)NC1=CC=C(C=C1)O	1-hydroxy-2-unsubstituted benzenoids	136.775773
Acetazolamide|C06805	222.9954321	-1	[M+H]+	BZKPWHYZMXOIDC-UHFFFAOYSA-N	C4H6N4O3S2	CC(=O)NC1=NN=C(S1)S(=O)(=O)N	Thiadiazole sulfonamides	144.6795807
Acetazolamide|C06805	204.9848321	-1	[M+H-H2O]+	BZKPWHYZMXOIDC-UHFFFAOYSA-N	C4H6N4O3S2	CC(=O)NC1=NN=C(S1)S(=O)(=O)N	Thiadiazole sulfonamides	140.9518044
Acetazolamide|C06805	244.9774321	-1	[M+Na]+	BZKPWHYZMXOIDC-UHFFFAOYSA-N	C4H6N4O3S2	CC(=O)NC1=NN=C(S1)S(=O)(=O)N	Thiadiazole sulfonamides	149.1399496
Acetazolamide|C06805	240.0220321	-1	[M+NH4]+	BZKPWHYZMXOIDC-UHFFFAOYSA-N	C4H6N4O3S2	CC(=O)NC1=NN=C(S1)S(=O)(=O)N	Thiadiazole sulfonamides	148.1430983
Acetohexamide|C06806	325.1216783	-1	[M+H]+	VGZSUPCWNCWDAN-UHFFFAOYSA-N	C15H20N2O4S	CC(=O)C1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2CCCCC2	Alkyl-phenylketones	175.5482821
Acetohexamide|C06806	307.1110783	-1	[M+H-H2O]+	VGZSUPCWNCWDAN-UHFFFAOYSA-N	C15H20N2O4S	CC(=O)C1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2CCCCC2	Alkyl-phenylketones	172.4578827
Acetohexamide|C06806	347.1036783	-1	[M+Na]+	VGZSUPCWNCWDAN-UHFFFAOYSA-N	C15H20N2O4S	CC(=O)C1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2CCCCC2	Alkyl-phenylketones	179.2267851
Acetohexamide|C06806	342.1482783	-1	[M+NH4]+	VGZSUPCWNCWDAN-UHFFFAOYSA-N	C15H20N2O4S	CC(=O)C1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2CCCCC2	Alkyl-phenylketones	178.4065474
Acetophenazine|C06807	412.2053484	-1	[M+H]+	WNTYBHLDCKXEOT-UHFFFAOYSA-N	C23H29N3O2S	CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCN(CC4)CCO	Phenothiazines	198.4280972
Acetophenazine|C06807	394.1947484	-1	[M+H-H2O]+	WNTYBHLDCKXEOT-UHFFFAOYSA-N	C23H29N3O2S	CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCN(CC4)CCO	Phenothiazines	196.153479
Acetophenazine|C06807	434.1873484	-1	[M+Na]+	WNTYBHLDCKXEOT-UHFFFAOYSA-N	C23H29N3O2S	CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCN(CC4)CCO	Phenothiazines	201.1134724
Acetophenazine|C06807	429.2319484	-1	[M+NH4]+	WNTYBHLDCKXEOT-UHFFFAOYSA-N	C23H29N3O2S	CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCN(CC4)CCO	Phenothiazines	200.5168496
Acetohydroxamic acid|C06808	76.03932844	-1	[M+H]+	RRUDCFGSUDOHDG-UHFFFAOYSA-N	C2H5NO2	CC(=O)NO	Acetohydroxamic acids	123.1040975
Acetohydroxamic acid|C06808	58.02872844	-1	[M+H-H2O]+	RRUDCFGSUDOHDG-UHFFFAOYSA-N	C2H5NO2	CC(=O)NO	Acetohydroxamic acids	118.6366948
Acetohydroxamic acid|C06808	98.02132844	-1	[M+Na]+	RRUDCFGSUDOHDG-UHFFFAOYSA-N	C2H5NO2	CC(=O)NO	Acetohydroxamic acids	128.4815145
Acetohydroxamic acid|C06808	93.06592844	-1	[M+NH4]+	RRUDCFGSUDOHDG-UHFFFAOYSA-N	C2H5NO2	CC(=O)NO	Acetohydroxamic acids	127.276583
Acetylcysteine|C06809	164.0376142	-1	[M+H]+	PWKSKIMOESPYIA-BYPYZUCNSA-N	C5H9NO3S	CC(=O)N[C@@H](CS)C(=O)O	N-acyl-L-alpha-amino acids	136.6652492
Acetylcysteine|C06809	146.0270142	-1	[M+H-H2O]+	PWKSKIMOESPYIA-BYPYZUCNSA-N	C5H9NO3S	CC(=O)N[C@@H](CS)C(=O)O	N-acyl-L-alpha-amino acids	132.816959
Acetylcysteine|C06809	186.0196142	-1	[M+Na]+	PWKSKIMOESPYIA-BYPYZUCNSA-N	C5H9NO3S	CC(=O)N[C@@H](CS)C(=O)O	N-acyl-L-alpha-amino acids	141.2784946
Acetylcysteine|C06809	181.0642142	-1	[M+NH4]+	PWKSKIMOESPYIA-BYPYZUCNSA-N	C5H9NO3S	CC(=O)N[C@@H](CS)C(=O)O	N-acyl-L-alpha-amino acids	140.2466316
Aciclovir|C06810	226.0934893	-1	[M+H]+	MKUXAQIIEYXACX-UHFFFAOYSA-N	C8H11N5O3	C1=NC2=C(N1COCCO)NC(=NC2=O)N	Hypoxanthines	148.6141428
Aciclovir|C06810	208.0828893	-1	[M+H-H2O]+	MKUXAQIIEYXACX-UHFFFAOYSA-N	C8H11N5O3	C1=NC2=C(N1COCCO)NC(=NC2=O)N	Hypoxanthines	144.8056387
Aciclovir|C06810	248.0754893	-1	[M+Na]+	MKUXAQIIEYXACX-UHFFFAOYSA-N	C8H11N5O3	C1=NC2=C(N1COCCO)NC(=NC2=O)N	Hypoxanthines	153.1724281
Aciclovir|C06810	243.1200893	-1	[M+NH4]+	MKUXAQIIEYXACX-UHFFFAOYSA-N	C8H11N5O3	C1=NC2=C(N1COCCO)NC(=NC2=O)N	Hypoxanthines	152.1535634
Lincomycin|C06812	407.2210581	-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	199.7203479
Lincomycin|C06812	389.2104581	-1	[M+H-H2O]+	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	197.5071565
Lincomycin|C06812	429.2030581	-1	[M+Na]+	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	202.3305164
Lincomycin|C06812	424.2476581	-1	[M+NH4]+	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	201.7508689
Nitrobenzene|C06813	124.0393284	-1	[M+H]+	LQNUZADURLCDLV-UHFFFAOYSA-N	C6H5NO2	C1=CC=C(C=C1)[N+](=O)[O-]	Nitrobenzenes	124.2027343
Nitrobenzene|C06813	106.0287284	-1	[M+H-H2O]+	LQNUZADURLCDLV-UHFFFAOYSA-N	C6H5NO2	C1=CC=C(C=C1)[N+](=O)[O-]	Nitrobenzenes	119.3766019
Nitrobenzene|C06813	146.0213284	-1	[M+Na]+	LQNUZADURLCDLV-UHFFFAOYSA-N	C6H5NO2	C1=CC=C(C=C1)[N+](=O)[O-]	Nitrobenzenes	130.010199
Nitrobenzene|C06813	141.0659284	-1	[M+NH4]+	LQNUZADURLCDLV-UHFFFAOYSA-N	C6H5NO2	C1=CC=C(C=C1)[N+](=O)[O-]	Nitrobenzenes	128.7090726
Alprazolam|C06817	309.0901742	-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	169.9688731
Alprazolam|C06817	291.0795742	-1	[M+H-H2O]+	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	166.3701278
Alprazolam|C06817	331.0721742	-1	[M+Na]+	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	174.2683108
Alprazolam|C06817	326.1167742	-1	[M+NH4]+	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	173.3080592
Amantadine|C06818	152.1433997	-1	[M+H]+	DKNWSYNQZKUICI-UHFFFAOYSA-N	C10H17N	C1C2CC3CC1CC(C2)(C3)N	Monoalkylamines	134.8815257
Amantadine|C06818	134.1327997	-1	[M+H-H2O]+	DKNWSYNQZKUICI-UHFFFAOYSA-N	C10H17N	C1C2CC3CC1CC(C2)(C3)N	Monoalkylamines	130.5463385
Amantadine|C06818	174.1253997	-1	[M+Na]+	DKNWSYNQZKUICI-UHFFFAOYSA-N	C10H17N	C1C2CC3CC1CC(C2)(C3)N	Monoalkylamines	140.0877101
Amantadine|C06818	169.1699997	-1	[M+NH4]+	DKNWSYNQZKUICI-UHFFFAOYSA-N	C10H17N	C1C2CC3CC1CC(C2)(C3)N	Monoalkylamines	138.9223178
Amifostine|C06819	215.0614001	-1	[M+H]+	JKOQGQFVAUAYPM-UHFFFAOYSA-N	C5H15N2O3PS	C(CN)CNCCSP(=O)(O)O	Organothiophosphorus compounds	143.6250937
Amifostine|C06819	197.0508001	-1	[M+H-H2O]+	JKOQGQFVAUAYPM-UHFFFAOYSA-N	C5H15N2O3PS	C(CN)CNCCSP(=O)(O)O	Organothiophosphorus compounds	140.2714359
Amifostine|C06819	237.0434001	-1	[M+Na]+	JKOQGQFVAUAYPM-UHFFFAOYSA-N	C5H15N2O3PS	C(CN)CNCCSP(=O)(O)O	Organothiophosphorus compounds	147.6324254
Amifostine|C06819	232.0880001	-1	[M+NH4]+	JKOQGQFVAUAYPM-UHFFFAOYSA-N	C5H15N2O3PS	C(CN)CNCCSP(=O)(O)O	Organothiophosphorus compounds	146.7373522
Amikacin|C06820	586.2930368	-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	227.6687049
Amikacin|C06820	568.2824368	-1	[M+H-H2O]+	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	226.7016975
Amikacin|C06820	608.2750368	-1	[M+Na]+	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	228.7673198
Amikacin|C06820	603.3196368	-1	[M+NH4]+	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	228.527484
Amiloride|C06821	230.0551856	-1	[M+H]+	XSDQTOBWRPYKKA-UHFFFAOYSA-N	C6H8ClN7O	C1(=C(N=C(C(=N1)Cl)N)N)C(=O)N=C(N)N	Aminopyrazines	148.8259928
Amiloride|C06821	212.0445856	-1	[M+H-H2O]+	XSDQTOBWRPYKKA-UHFFFAOYSA-N	C6H8ClN7O	C1(=C(N=C(C(=N1)Cl)N)N)C(=O)N=C(N)N	Aminopyrazines	145.0932264
Amiloride|C06821	252.0371856	-1	[M+Na]+	XSDQTOBWRPYKKA-UHFFFAOYSA-N	C6H8ClN7O	C1(=C(N=C(C(=N1)Cl)N)N)C(=O)N=C(N)N	Aminopyrazines	153.2917729
Amiloride|C06821	247.0817856	-1	[M+NH4]+	XSDQTOBWRPYKKA-UHFFFAOYSA-N	C6H8ClN7O	C1(=C(N=C(C(=N1)Cl)N)N)C(=O)N=C(N)N	Aminopyrazines	152.2937664
Amiodarone|C06823	646.03099	-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	225.6415534
Amiodarone|C06823	628.02039	-1	[M+H-H2O]+	IYIKLHRQXLHMJQ-UHFFFAOYSA-N	C25H29I2NO3	CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCCN(CC)CC)I	Aryl-phenylketones	224.3426824
Amiodarone|C06823	668.01299	-1	[M+Na]+	IYIKLHRQXLHMJQ-UHFFFAOYSA-N	C25H29I2NO3	CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCCN(CC)CC)I	Aryl-phenylketones	227.1395136
Amiodarone|C06823	663.05759	-1	[M+NH4]+	IYIKLHRQXLHMJQ-UHFFFAOYSA-N	C25H29I2NO3	CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCCN(CC)CC)I	Aryl-phenylketones	226.8102007
Amitriptyline|C06824	278.1903499	-1	[M+H]+	KRMDCWKBEZIMAB-UHFFFAOYSA-N	C20H23N	CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31	Dibenzocycloheptenes	167.7972801
Amitriptyline|C06824	260.1797499	-1	[M+H-H2O]+	KRMDCWKBEZIMAB-UHFFFAOYSA-N	C20H23N	CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31	Dibenzocycloheptenes	164.2917831
Amitriptyline|C06824	300.1723499	-1	[M+Na]+	KRMDCWKBEZIMAB-UHFFFAOYSA-N	C20H23N	CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31	Dibenzocycloheptenes	171.9853071
Amitriptyline|C06824	295.2169499	-1	[M+NH4]+	KRMDCWKBEZIMAB-UHFFFAOYSA-N	C20H23N	CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31	Dibenzocycloheptenes	171.0499408
Amlodipine|C06825	409.1524998	-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	194.2866063
Amlodipine|C06825	391.1418998	-1	[M+H-H2O]+	HTIQEAQVCYTUBX-UHFFFAOYSA-N	C20H25ClN2O5	CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN	Dihydropyridinecarboxylic acids and derivatives	191.7272049
Amlodipine|C06825	431.1344998	-1	[M+Na]+	HTIQEAQVCYTUBX-UHFFFAOYSA-N	C20H25ClN2O5	CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN	Dihydropyridinecarboxylic acids and derivatives	197.318087
Amlodipine|C06825	426.1790998	-1	[M+NH4]+	HTIQEAQVCYTUBX-UHFFFAOYSA-N	C20H25ClN2O5	CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN	Dihydropyridinecarboxylic acids and derivatives	196.6435886
Amoxicillin|C06827	366.1118419	-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	181.1281616
Amoxicillin|C06827	348.1012419	-1	[M+H-H2O]+	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	178.5451253
Amoxicillin|C06827	388.0938419	-1	[M+Na]+	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	184.1881799
Amoxicillin|C06827	383.1384419	-1	[M+NH4]+	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	183.5072819
Anisotropine methylbromide|C06830	362.1689416	-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	195.5183195
Anisotropine methylbromide|C06830	344.1583416	-1	[M+H-H2O]+	QSFKGMJOKUZAJM-JXMYBXCISA-M	C17H32BrNO2	CCCC(CCC)C(=O)OC1C[C@H]2CC[C@@H](C1)[N+]2(C)C.[Br-]	Tropane alkaloids	193.2844558
Anisotropine methylbromide|C06830	384.1509416	-1	[M+Na]+	QSFKGMJOKUZAJM-JXMYBXCISA-M	C17H32BrNO2	CCCC(CCC)C(=O)OC1C[C@H]2CC[C@@H](C1)[N+]2(C)C.[Br-]	Tropane alkaloids	198.158566
Anisotropine methylbromide|C06830	379.1955416	-1	[M+NH4]+	QSFKGMJOKUZAJM-JXMYBXCISA-M	C17H32BrNO2	CCCC(CCC)C(=O)OC1C[C@H]2CC[C@@H](C1)[N+]2(C)C.[Br-]	Tropane alkaloids	197.5716769
Dithranol|C06831	227.0702943	-1	[M+H]+	NUZWLKWWNNJHPT-UHFFFAOYSA-N	C14H10O3	C1C2=C(C(=CC=C2)O)C(=O)C3=C1C=CC=C3O	Anthracenes	149.5211721
Dithranol|C06831	209.0596943	-1	[M+H-H2O]+	NUZWLKWWNNJHPT-UHFFFAOYSA-N	C14H10O3	C1C2=C(C(=CC=C2)O)C(=O)C3=C1C=CC=C3O	Anthracenes	145.3919233
Dithranol|C06831	249.0522943	-1	[M+Na]+	NUZWLKWWNNJHPT-UHFFFAOYSA-N	C14H10O3	C1C2=C(C(=CC=C2)O)C(=O)C3=C1C=CC=C3O	Anthracenes	154.470852
Dithranol|C06831	244.0968943	-1	[M+NH4]+	NUZWLKWWNNJHPT-UHFFFAOYSA-N	C14H10O3	C1C2=C(C(=CC=C2)O)C(=O)C3=C1C=CC=C3O	Anthracenes	153.3637685
Astemizole|C06832	459.2554901	-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	215.1155813
Astemizole|C06832	441.2448901	-1	[M+H-H2O]+	GXDALQBWZGODGZ-UHFFFAOYSA-N	C28H31FN4O	COC1=CC=C(C=C1)CCN2CCC(CC2)NC3=NC4=CC=CC=C4N3CC5=CC=C(C=C5)F	Benzimidazoles	213.1998203
Astemizole|C06832	481.2374901	-1	[M+Na]+	GXDALQBWZGODGZ-UHFFFAOYSA-N	C28H31FN4O	COC1=CC=C(C=C1)CCN2CCC(CC2)NC3=NC4=CC=CC=C4N3CC5=CC=C(C=C5)F	Benzimidazoles	217.3639867
Astemizole|C06832	476.2820901	-1	[M+NH4]+	GXDALQBWZGODGZ-UHFFFAOYSA-N	C28H31FN4O	COC1=CC=C(C=C1)CCN2CCC(CC2)NC3=NC4=CC=CC=C4N3CC5=CC=C(C=C5)F	Benzimidazoles	216.8657625
Atorvastatin|C06834	559.2603007	-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	235.4456092
Atorvastatin|C06834	541.2497007	-1	[M+H-H2O]+	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	233.9801362
Atorvastatin|C06834	581.2423007	-1	[M+Na]+	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	237.1485187
Atorvastatin|C06834	576.2869007	-1	[M+NH4]+	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	236.7728586
Atovaquone|C06835	367.1095723	-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	189.8067903
Atovaquone|C06835	349.0989723	-1	[M+H-H2O]+	BSJMWHQBCZFXBR-UHFFFAOYSA-N	C22H19ClO3	C1CC(CCC1C2=CC=C(C=C2)Cl)C3=C(C4=CC=CC=C4C(=O)C3=O)O	Naphthoquinones	186.808857
Atovaquone|C06835	389.0915723	-1	[M+Na]+	BSJMWHQBCZFXBR-UHFFFAOYSA-N	C22H19ClO3	C1CC(CCC1C2=CC=C(C=C2)Cl)C3=C(C4=CC=CC=C4C(=O)C3=O)O	Naphthoquinones	193.3729245
Atovaquone|C06835	384.1361723	-1	[M+NH4]+	BSJMWHQBCZFXBR-UHFFFAOYSA-N	C22H19ClO3	C1CC(CCC1C2=CC=C(C=C2)Cl)C3=C(C4=CC=CC=C4C(=O)C3=O)O	Naphthoquinones	192.5779664
Azathioprine|C06837	278.0454935	-1	[M+H]+	LMEKQMALGUDUQG-UHFFFAOYSA-N	C9H7N7O2S	CN1C=NC(=C1SC2=NC=NC3=C2NC=N3)[N+](=O)[O-]	Diarylthioethers	159.4647408
Azathioprine|C06837	260.0348935	-1	[M+H-H2O]+	LMEKQMALGUDUQG-UHFFFAOYSA-N	C9H7N7O2S	CN1C=NC(=C1SC2=NC=NC3=C2NC=N3)[N+](=O)[O-]	Diarylthioethers	155.876726
Azathioprine|C06837	300.0274935	-1	[M+Na]+	LMEKQMALGUDUQG-UHFFFAOYSA-N	C9H7N7O2S	CN1C=NC(=C1SC2=NC=NC3=C2NC=N3)[N+](=O)[O-]	Diarylthioethers	163.7515427
Azathioprine|C06837	295.0720935	-1	[M+NH4]+	LMEKQMALGUDUQG-UHFFFAOYSA-N	C9H7N7O2S	CN1C=NC(=C1SC2=NC=NC3=C2NC=N3)[N+](=O)[O-]	Diarylthioethers	162.7940981
Azithromycin|C06838	749.5158263	-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	266.9727591
Azithromycin|C06838	731.5052263	-1	[M+H-H2O]+	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	266.6953997
Azithromycin|C06838	771.4978263	-1	[M+Na]+	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	267.2490359
Azithromycin|C06838	766.5424263	-1	[M+NH4]+	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	267.1927024
Azlocillin|C06839	462.1442046	-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	201.1960251
Azlocillin|C06839	444.1336046	-1	[M+H-H2O]+	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	199.2369778
Azlocillin|C06839	484.1262046	-1	[M+Na]+	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	203.4958986
Azlocillin|C06839	479.1708046	-1	[M+NH4]+	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	202.9862031
Aztreonam|C06840	436.0591546	-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	187.0106289
Aztreonam|C06840	418.0485546	-1	[M+H-H2O]+	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	184.8811069
Aztreonam|C06840	458.0411546	-1	[M+Na]+	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	189.5170209
Aztreonam|C06840	453.0857546	-1	[M+NH4]+	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	188.9609235
Beclomethasone|C06842	409.1776519	-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	194.8524433
Beclomethasone|C06842	391.1670519	-1	[M+H-H2O]+	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	192.4824172
Beclomethasone|C06842	431.1596519	-1	[M+Na]+	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	197.6561354
Beclomethasone|C06842	426.2042519	-1	[M+NH4]+	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	197.0326626
Benazepril|C06843	425.2071222	-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	202.3677241
Benazepril|C06843	407.1965222	-1	[M+H-H2O]+	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	200.0460606
Benazepril|C06843	447.1891222	-1	[M+Na]+	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	205.1091942
Benazepril|C06843	442.2337222	-1	[M+NH4]+	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	204.5000529
Benztropine|C06846	308.2009146	-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	179.0858087
Benztropine|C06846	290.1903146	-1	[M+H-H2O]+	GIJXKZJWITVLHI-YOFSQIOKSA-N	C21H25NO	CN1[C@@H]2CC[C@H]1CC(C2)OC(C3=CC=CC=C3)C4=CC=CC=C4	Diphenylmethanes	175.8032681
Benztropine|C06846	330.1829146	-1	[M+Na]+	GIJXKZJWITVLHI-YOFSQIOKSA-N	C21H25NO	CN1[C@@H]2CC[C@H]1CC(C2)OC(C3=CC=CC=C3)C4=CC=CC=C4	Diphenylmethanes	183.0006278
Benztropine|C06846	325.2275146	-1	[M+NH4]+	GIJXKZJWITVLHI-YOFSQIOKSA-N	C21H25NO	CN1[C@@H]2CC[C@H]1CC(C2)OC(C3=CC=CC=C3)C4=CC=CC=C4	Diphenylmethanes	182.1269488
Bepridil|C06847	367.274414	-1	[M+H]+	UIEATEWHFDRYRU-UHFFFAOYSA-N	C24H34N2O	CC(C)COCC(CN(CC1=CC=CC=C1)C2=CC=CC=C2)N3CCCC3	Phenylbenzamines	192.9068754
Bepridil|C06847	349.263814	-1	[M+H-H2O]+	UIEATEWHFDRYRU-UHFFFAOYSA-N	C24H34N2O	CC(C)COCC(CN(CC1=CC=CC=C1)C2=CC=CC=C2)N3CCCC3	Phenylbenzamines	190.2740712
Bepridil|C06847	389.256414	-1	[M+Na]+	UIEATEWHFDRYRU-UHFFFAOYSA-N	C24H34N2O	CC(C)COCC(CN(CC1=CC=CC=C1)C2=CC=CC=C2)N3CCCC3	Phenylbenzamines	196.0299126
Bepridil|C06847	384.301014	-1	[M+NH4]+	UIEATEWHFDRYRU-UHFFFAOYSA-N	C24H34N2O	CC(C)COCC(CN(CC1=CC=CC=C1)C2=CC=CC=C2)N3CCCC3	Phenylbenzamines	195.3345903
Betamethasone|C06848	393.2072025	-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	193.254579
Betamethasone|C06848	375.1966025	-1	[M+H-H2O]+	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	190.7458898
Betamethasone|C06848	415.1892025	-1	[M+Na]+	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	196.2270835
Betamethasone|C06848	410.2338025	-1	[M+NH4]+	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	195.5656001
Betaxolol|C06849	308.222044	-1	[M+H]+	NWIUTZDMDHAVTP-UHFFFAOYSA-N	C18H29NO3	CC(C)NCC(COC1=CC=C(C=C1)CCOCC2CC2)O	Tyrosols and derivatives	177.9995213
Betaxolol|C06849	290.211444	-1	[M+H-H2O]+	NWIUTZDMDHAVTP-UHFFFAOYSA-N	C18H29NO3	CC(C)NCC(COC1=CC=C(C=C1)CCOCC2CC2)O	Tyrosols and derivatives	175.0721143
Betaxolol|C06849	330.204044	-1	[M+Na]+	NWIUTZDMDHAVTP-UHFFFAOYSA-N	C18H29NO3	CC(C)NCC(COC1=CC=C(C=C1)CCOCC2CC2)O	Tyrosols and derivatives	181.4811811
Betaxolol|C06849	325.248644	-1	[M+NH4]+	NWIUTZDMDHAVTP-UHFFFAOYSA-N	C18H29NO3	CC(C)NCC(COC1=CC=C(C=C1)CCOCC2CC2)O	Tyrosols and derivatives	180.705115
Bethanechol|C06850	162.1363029	-1	[M+H]+	NZUPCNDJBJXXRF-UHFFFAOYSA-O	C7H17N2O2	CC(C[N+](C)(C)C)OC(=O)N	Tetraalkylammonium salts	135.355597
Bethanechol|C06850	144.1257029	-1	[M+H-H2O]+	NZUPCNDJBJXXRF-UHFFFAOYSA-O	C7H17N2O2	CC(C[N+](C)(C)C)OC(=O)N	Tetraalkylammonium salts	131.7160825
Bethanechol|C06850	184.1183029	-1	[M+Na]+	NZUPCNDJBJXXRF-UHFFFAOYSA-O	C7H17N2O2	CC(C[N+](C)(C)C)OC(=O)N	Tetraalkylammonium salts	139.7147993
Bethanechol|C06850	179.1629029	-1	[M+NH4]+	NZUPCNDJBJXXRF-UHFFFAOYSA-O	C7H17N2O2	CC(C[N+](C)(C)C)OC(=O)N	Tetraalkylammonium salts	138.7401271
Bisoprolol|C06852	326.2326087	-1	[M+H]+	VHYCDWMUTMEGQY-UHFFFAOYSA-N	C18H31NO4	CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O	Benzylethers	183.9563095
Bisoprolol|C06852	308.2220087	-1	[M+H-H2O]+	VHYCDWMUTMEGQY-UHFFFAOYSA-N	C18H31NO4	CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O	Benzylethers	181.3246114
Bisoprolol|C06852	348.2146087	-1	[M+Na]+	VHYCDWMUTMEGQY-UHFFFAOYSA-N	C18H31NO4	CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O	Benzylethers	187.0790279
Bisoprolol|C06852	343.2592087	-1	[M+NH4]+	VHYCDWMUTMEGQY-UHFFFAOYSA-N	C18H31NO4	CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O	Benzylethers	186.3836815
Bitolterol|C06853	462.2275233	-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	215.8266261
Bitolterol|C06853	444.2169233	-1	[M+H-H2O]+	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	213.7428915
Bitolterol|C06853	484.2095233	-1	[M+Na]+	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	218.2821914
Bitolterol|C06853	479.2541233	-1	[M+NH4]+	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	217.7370639
Bretylium|C06855	243.0617368	-1	[M+H]+	AAQOQKQBGPPFNS-UHFFFAOYSA-N	C11H17BrN	CC[N+](C)(C)CC1=CC=CC=C1Br	Phenylmethylamines	148.3487225
Bretylium|C06855	225.0511368	-1	[M+H-H2O]+	AAQOQKQBGPPFNS-UHFFFAOYSA-N	C11H17BrN	CC[N+](C)(C)CC1=CC=CC=C1Br	Phenylmethylamines	144.6497395
Bretylium|C06855	265.0437368	-1	[M+Na]+	AAQOQKQBGPPFNS-UHFFFAOYSA-N	C11H17BrN	CC[N+](C)(C)CC1=CC=CC=C1Br	Phenylmethylamines	152.7744344
Bretylium|C06855	260.0883368	-1	[M+NH4]+	AAQOQKQBGPPFNS-UHFFFAOYSA-N	C11H17BrN	CC[N+](C)(C)CC1=CC=CC=C1Br	Phenylmethylamines	151.7853464
Bromocriptine|C06856	654.2285818	-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	238.3298321
Bromocriptine|C06856	636.2179818	-1	[M+H-H2O]+	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	237.6286179
Bromocriptine|C06856	676.2105818	-1	[M+Na]+	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	239.1090646
Bromocriptine|C06856	671.2551818	-1	[M+NH4]+	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	238.9407366
Brompheniramine|C06857	319.0804609	-1	[M+H]+	ZDIGNSYAACHWNL-UHFFFAOYSA-N	C16H19BrN2	CN(C)CCC(C1=CC=C(C=C1)Br)C2=CC=CC=N2	Pheniramines	169.8537803
Brompheniramine|C06857	301.0698609	-1	[M+H-H2O]+	ZDIGNSYAACHWNL-UHFFFAOYSA-N	C16H19BrN2	CN(C)CCC(C1=CC=C(C=C1)Br)C2=CC=CC=N2	Pheniramines	166.3019113
Brompheniramine|C06857	341.0624609	-1	[M+Na]+	ZDIGNSYAACHWNL-UHFFFAOYSA-N	C16H19BrN2	CN(C)CCC(C1=CC=C(C=C1)Br)C2=CC=CC=N2	Pheniramines	174.0957579
Brompheniramine|C06857	336.1070609	-1	[M+NH4]+	ZDIGNSYAACHWNL-UHFFFAOYSA-N	C16H19BrN2	CN(C)CCC(C1=CC=C(C=C1)Br)C2=CC=CC=N2	Pheniramines	173.1484814
Bupropion|C06860	240.114992	-1	[M+H]+	SNPPWIUOZRMYNY-UHFFFAOYSA-N	C13H18ClNO	CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C	Alkyl-phenylketones	152.1550295
Bupropion|C06860	222.104392	-1	[M+H-H2O]+	SNPPWIUOZRMYNY-UHFFFAOYSA-N	C13H18ClNO	CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C	Alkyl-phenylketones	148.5084275
Bupropion|C06860	262.096992	-1	[M+Na]+	SNPPWIUOZRMYNY-UHFFFAOYSA-N	C13H18ClNO	CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C	Alkyl-phenylketones	156.516236
Bupropion|C06860	257.141592	-1	[M+NH4]+	SNPPWIUOZRMYNY-UHFFFAOYSA-N	C13H18ClNO	CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C	Alkyl-phenylketones	155.5417437
Buspirone|C06861	386.2550755	-1	[M+H]+	QWCRAEMEVRGPNT-UHFFFAOYSA-N	C21H31N5O2	C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NC=CC=N4	N-arylpiperazines	192.9280305
Buspirone|C06861	368.2444755	-1	[M+H-H2O]+	QWCRAEMEVRGPNT-UHFFFAOYSA-N	C21H31N5O2	C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NC=CC=N4	N-arylpiperazines	190.689518
Buspirone|C06861	408.2370755	-1	[M+Na]+	QWCRAEMEVRGPNT-UHFFFAOYSA-N	C21H31N5O2	C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NC=CC=N4	N-arylpiperazines	195.5702832
Buspirone|C06861	403.2816755	-1	[M+NH4]+	QWCRAEMEVRGPNT-UHFFFAOYSA-N	C21H31N5O2	C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NC=CC=N4	N-arylpiperazines	194.9832924
Busulfan|C06862	247.0304803	-1	[M+H]+	COVZYZSDYWQREU-UHFFFAOYSA-N	C6H14O6S2	CS(=O)(=O)OCCCCOS(=O)(=O)C	Organosulfonic acid esters	153.6224923
Busulfan|C06862	229.0198803	-1	[M+H-H2O]+	COVZYZSDYWQREU-UHFFFAOYSA-N	C6H14O6S2	CS(=O)(=O)OCCCCOS(=O)(=O)C	Organosulfonic acid esters	150.2604855
Busulfan|C06862	269.0124803	-1	[M+Na]+	COVZYZSDYWQREU-UHFFFAOYSA-N	C6H14O6S2	CS(=O)(=O)OCCCCOS(=O)(=O)C	Organosulfonic acid esters	157.6380533
Busulfan|C06862	264.0570803	-1	[M+NH4]+	COVZYZSDYWQREU-UHFFFAOYSA-N	C6H14O6S2	CS(=O)(=O)OCCCCOS(=O)(=O)C	Organosulfonic acid esters	156.7413107
Butorphanol|C06863	328.2271294	-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	181.9876377
Butorphanol|C06863	310.2165294	-1	[M+H-H2O]+	IFKLAQQSCNILHL-QHAWAJNXSA-N	C21H29NO2	C1CC[C@]2([C@H]3CC4=C([C@]2(C1)CCN3CC5CCC5)C=C(C=C4)O)O	Phenanthrenes and derivatives	179.2417025
Butorphanol|C06863	350.2091294	-1	[M+Na]+	IFKLAQQSCNILHL-QHAWAJNXSA-N	C21H29NO2	C1CC[C@]2([C@H]3CC4=C([C@]2(C1)CCN3CC5CCC5)C=C(C=C4)O)O	Phenanthrenes and derivatives	185.2489417
Butorphanol|C06863	345.2537294	-1	[M+NH4]+	IFKLAQQSCNILHL-QHAWAJNXSA-N	C21H29NO2	C1CC[C@]2([C@H]3CC4=C([C@]2(C1)CCN3CC5CCC5)C=C(C=C4)O)O	Phenanthrenes and derivatives	184.5224371
Capsaicin|C06866	306.2063939	-1	[M+H]+	YKPUWZUDDOIDPM-SOFGYWHQSA-N	C18H27NO3	CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC	Methoxyphenols	177.2357156
Capsaicin|C06866	288.1957939	-1	[M+H-H2O]+	YKPUWZUDDOIDPM-SOFGYWHQSA-N	C18H27NO3	CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC	Methoxyphenols	174.2335567
Capsaicin|C06866	328.1883939	-1	[M+Na]+	YKPUWZUDDOIDPM-SOFGYWHQSA-N	C18H27NO3	CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC	Methoxyphenols	180.8103067
Capsaicin|C06866	323.2329939	-1	[M+NH4]+	YKPUWZUDDOIDPM-SOFGYWHQSA-N	C18H27NO3	CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC	Methoxyphenols	180.0131297
Captopril|C06867	218.0845645	-1	[M+H]+	FAKRSMQSSFJEIM-RQJHMYQMSA-N	C9H15NO3S	C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O	N-acyl-alpha amino acids	147.0135621
Captopril|C06867	200.0739645	-1	[M+H-H2O]+	FAKRSMQSSFJEIM-RQJHMYQMSA-N	C9H15NO3S	C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O	N-acyl-alpha amino acids	143.2851899
Captopril|C06867	240.0665645	-1	[M+Na]+	FAKRSMQSSFJEIM-RQJHMYQMSA-N	C9H15NO3S	C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O	N-acyl-alpha amino acids	151.4751067
Captopril|C06867	235.1111645	-1	[M+NH4]+	FAKRSMQSSFJEIM-RQJHMYQMSA-N	C9H15NO3S	C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O	N-acyl-alpha amino acids	150.4779473
Carbamazepine|C06868	237.1022631	-1	[M+H]+	FFGPTBGBLSHEPO-UHFFFAOYSA-N	C15H12N2O	C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2C(=O)N	Dibenzazepines	153.3397623
Carbamazepine|C06868	219.0916631	-1	[M+H-H2O]+	FFGPTBGBLSHEPO-UHFFFAOYSA-N	C15H12N2O	C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2C(=O)N	Dibenzazepines	149.1812973
Carbamazepine|C06868	259.0842631	-1	[M+Na]+	FFGPTBGBLSHEPO-UHFFFAOYSA-N	C15H12N2O	C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2C(=O)N	Dibenzazepines	158.3247759
Carbamazepine|C06868	254.1288631	-1	[M+NH4]+	FFGPTBGBLSHEPO-UHFFFAOYSA-N	C15H12N2O	C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2C(=O)N	Dibenzazepines	157.2097579
Carbenicillin|C06869	379.0958574	-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	182.533552
Carbenicillin|C06869	361.0852574	-1	[M+H-H2O]+	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	180.0005809
Carbenicillin|C06869	401.0778574	-1	[M+Na]+	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	185.5324378
Carbenicillin|C06869	396.1224574	-1	[M+NH4]+	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	184.8653215
Carbidopa-levodopa|C06870	424.171465	-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	197.0392639
Carbidopa-levodopa|C06870	406.160865	-1	[M+H-H2O]+	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	194.8567487
Carbidopa-levodopa|C06870	446.153465	-1	[M+Na]+	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	199.6114614
Carbidopa-levodopa|C06870	441.198065	-1	[M+NH4]+	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	199.0404233
Carbinoxamine|C06871	291.1258911	-1	[M+H]+	OJFSXZCBGQGRNV-UHFFFAOYSA-N	C16H19ClN2O	CN(C)CCOC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2	Benzylethers	166.5716104
Carbinoxamine|C06871	273.1152911	-1	[M+H-H2O]+	OJFSXZCBGQGRNV-UHFFFAOYSA-N	C16H19ClN2O	CN(C)CCOC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2	Benzylethers	162.9240268
Carbinoxamine|C06871	313.1078911	-1	[M+Na]+	OJFSXZCBGQGRNV-UHFFFAOYSA-N	C16H19ClN2O	CN(C)CCOC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2	Benzylethers	170.9315647
Carbinoxamine|C06871	308.1524911	-1	[M+NH4]+	OJFSXZCBGQGRNV-UHFFFAOYSA-N	C16H19ClN2O	CN(C)CCOC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2	Benzylethers	169.9575857
Carboprost|C06872	369.2635745	-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	198.4136099
Carboprost|C06872	351.2529745	-1	[M+H-H2O]+	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	195.8776248
Carboprost|C06872	391.2455745	-1	[M+Na]+	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	201.4218443
Carboprost|C06872	386.2901745	-1	[M+NH4]+	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	200.7520767
Carmustine|C06873	214.014482	-1	[M+H]+	DLGOEMSEDOSKAD-UHFFFAOYSA-N	C5H9Cl2N3O2	C(CCl)NC(=O)N(CCCl)N=O	Nitrosoureas	142.3871262
Carmustine|C06873	196.003882	-1	[M+H-H2O]+	DLGOEMSEDOSKAD-UHFFFAOYSA-N	C5H9Cl2N3O2	C(CCl)NC(=O)N(CCCl)N=O	Nitrosoureas	138.9477684
Carmustine|C06873	235.996482	-1	[M+Na]+	DLGOEMSEDOSKAD-UHFFFAOYSA-N	C5H9Cl2N3O2	C(CCl)NC(=O)N(CCCl)N=O	Nitrosoureas	146.4987068
Carmustine|C06873	231.041082	-1	[M+NH4]+	DLGOEMSEDOSKAD-UHFFFAOYSA-N	C5H9Cl2N3O2	C(CCl)NC(=O)N(CCCl)N=O	Nitrosoureas	145.5801682
Carteolol|C06874	293.1859928	-1	[M+H]+	LWAFSWPYPHEXKX-UHFFFAOYSA-N	C16H24N2O3	CC(C)(C)NCC(COC1=CC=CC2=C1CCC(=O)N2)O	Hydroquinolines	170.0506006
Carteolol|C06874	275.1753928	-1	[M+H-H2O]+	LWAFSWPYPHEXKX-UHFFFAOYSA-N	C16H24N2O3	CC(C)(C)NCC(COC1=CC=CC2=C1CCC(=O)N2)O	Hydroquinolines	166.9126582
Carteolol|C06874	315.1679928	-1	[M+Na]+	LWAFSWPYPHEXKX-UHFFFAOYSA-N	C16H24N2O3	CC(C)(C)NCC(COC1=CC=CC2=C1CCC(=O)N2)O	Hydroquinolines	173.7895025
Carteolol|C06874	310.2125928	-1	[M+NH4]+	LWAFSWPYPHEXKX-UHFFFAOYSA-N	C16H24N2O3	CC(C)(C)NCC(COC1=CC=CC2=C1CCC(=O)N2)O	Hydroquinolines	172.9554245
Carvedilol|C06875	407.1965575	-1	[M+H]+	OGHNVEJMJSYVRP-UHFFFAOYSA-N	C24H26N2O4	COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O	Carbazoles	201.4993611
Carvedilol|C06875	389.1859575	-1	[M+H-H2O]+	OGHNVEJMJSYVRP-UHFFFAOYSA-N	C24H26N2O4	COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O	Carbazoles	198.8923829
Carvedilol|C06875	429.1785575	-1	[M+Na]+	OGHNVEJMJSYVRP-UHFFFAOYSA-N	C24H26N2O4	COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O	Carbazoles	204.5881948
Carvedilol|C06875	424.2231575	-1	[M+NH4]+	OGHNVEJMJSYVRP-UHFFFAOYSA-N	C24H26N2O4	COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O	Carbazoles	203.9008372
Nitrosobenzene|C06876	108.0444138	-1	[M+H]+	NLRKCXQQSUWLCH-UHFFFAOYSA-N	C6H5NO	C1=CC=C(C=C1)N=O	Benzene and substituted derivatives	121.0731037
Nitrosobenzene|C06876	90.0338138	-1	[M+H-H2O]+	NLRKCXQQSUWLCH-UHFFFAOYSA-N	C6H5NO	C1=CC=C(C=C1)N=O	Benzene and substituted derivatives	116.0940475
Nitrosobenzene|C06876	130.0264138	-1	[M+Na]+	NLRKCXQQSUWLCH-UHFFFAOYSA-N	C6H5NO	C1=CC=C(C=C1)N=O	Benzene and substituted derivatives	127.0687947
Nitrosobenzene|C06876	125.0710138	-1	[M+NH4]+	NLRKCXQQSUWLCH-UHFFFAOYSA-N	C6H5NO	C1=CC=C(C=C1)N=O	Benzene and substituted derivatives	125.7250888
Cefaclor|C06877	368.0466547	-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	179.7374345
Cefaclor|C06877	350.0360547	-1	[M+H-H2O]+	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	176.9696602
Cefaclor|C06877	390.0286547	-1	[M+Na]+	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	183.0216247
Cefaclor|C06877	385.0732547	-1	[M+NH4]+	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	182.2903201
Cefadroxil|C06878	364.0961918	-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	181.9096581
Cefadroxil|C06878	346.0855918	-1	[M+H-H2O]+	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	179.1676165
Cefadroxil|C06878	386.0781918	-1	[M+Na]+	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	185.1628465
Cefadroxil|C06878	381.1227918	-1	[M+NH4]+	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	184.4384915
Cefamandole|C06879	463.0853098	-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	202.0443855
Cefamandole|C06879	445.0747098	-1	[M+H-H2O]+	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	200.0539704
Cefamandole|C06879	485.0673098	-1	[M+Na]+	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	204.3816917
Cefamandole|C06879	480.1119098	-1	[M+NH4]+	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	203.8636401
Cefazolin|C06880	455.037314	-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	194.814743
Cefazolin|C06880	437.026714	-1	[M+H-H2O]+	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	192.8796056
Cefazolin|C06880	477.019314	-1	[M+Na]+	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	197.0851611
Cefazolin|C06880	472.063914	-1	[M+NH4]+	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	196.5821322
Cefixime|C06881	454.0485899	-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	195.3467066
Cefixime|C06881	436.0379899	-1	[M+H-H2O]+	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	193.3131743
Cefixime|C06881	476.0305899	-1	[M+Na]+	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	197.7361511
Cefixime|C06881	471.0751899	-1	[M+NH4]+	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	197.206394
Cefonicid|C06882	543.0421247	-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	211.2210189
Cefonicid|C06882	525.0315247	-1	[M+H-H2O]+	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	209.7920243
Cefonicid|C06882	565.0241247	-1	[M+Na]+	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	212.8753845
Cefonicid|C06882	560.0687247	-1	[M+NH4]+	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	212.5110538
Cefoperazone|C06883	646.149701	-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	235.3700875
Cefoperazone|C06883	628.139101	-1	[M+H-H2O]+	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	234.6005942
Cefoperazone|C06883	668.131701	-1	[M+Na]+	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	236.2269305
Cefoperazone|C06883	663.176301	-1	[M+NH4]+	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	236.041657
Ceforanide|C06884	520.1067736	-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	210.8946855
Ceforanide|C06884	502.0961736	-1	[M+H-H2O]+	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	209.3980728
Ceforanide|C06884	542.0887736	-1	[M+Na]+	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	212.631961
Ceforanide|C06884	537.1333736	-1	[M+NH4]+	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	212.2489061
Cefotaxime|C06885	456.06424	-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	195.4613574
Cefotaxime|C06885	438.05364	-1	[M+H-H2O]+	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	193.5251624
Cefotaxime|C06885	478.04624	-1	[M+Na]+	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	197.7326225
Cefotaxime|C06885	473.09084	-1	[M+NH4]+	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	197.229445
Cefotetan|C06886	576.0094446	-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	209.9006148
Cefotetan|C06886	557.9988446	-1	[M+H-H2O]+	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	208.8896146
Cefotetan|C06886	597.9914446	-1	[M+Na]+	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	211.0489032
Cefotetan|C06886	593.0360446	-1	[M+NH4]+	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	210.7982555
Cefoxitin|C06887	428.058092	-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	190.1711474
Cefoxitin|C06887	410.047492	-1	[M+H-H2O]+	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	187.9483443
Cefoxitin|C06887	450.040092	-1	[M+Na]+	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	192.7914175
Cefoxitin|C06887	445.084692	-1	[M+NH4]+	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	192.2096482
Cefprozil|C06888	390.1118419	-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	189.4901755
Cefprozil|C06888	372.1012419	-1	[M+H-H2O]+	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	187.0028373
Cefprozil|C06888	412.0938419	-1	[M+Na]+	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	192.432846
Cefprozil|C06888	407.1384419	-1	[M+NH4]+	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	191.7784506
Ceftazidime|C06889	547.1064392	-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	215.2821534
Ceftazidime|C06889	529.0958392	-1	[M+H-H2O]+	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	213.9736537
Ceftazidime|C06889	569.0884392	-1	[M+Na]+	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	216.7913173
Ceftazidime|C06889	564.1330392	-1	[M+NH4]+	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	216.4595381
Ceftizoxime|C06890	384.0431106	-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	181.5376512
Ceftizoxime|C06890	366.0325106	-1	[M+H-H2O]+	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	178.9843606
Ceftizoxime|C06890	406.0251106	-1	[M+Na]+	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	184.5604053
Ceftizoxime|C06890	401.0697106	-1	[M+NH4]+	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	183.887998
D-2,3-Diketo 4-deoxy-epi-inositol|C06891	161.0444734	-1	[M+H]+	YHPMNQOQULEBNK-CJPQEGFPSA-N	C6H8O5	C1=C(C(=O)[C@@H]([C@H]([C@@H]1O)O)O)O	Cyclohexenones	136.347163
D-2,3-Diketo 4-deoxy-epi-inositol|C06891	143.0338734	-1	[M+H-H2O]+	YHPMNQOQULEBNK-CJPQEGFPSA-N	C6H8O5	C1=C(C(=O)[C@@H]([C@H]([C@@H]1O)O)O)O	Cyclohexenones	131.9536245
D-2,3-Diketo 4-deoxy-epi-inositol|C06891	183.0264734	-1	[M+Na]+	YHPMNQOQULEBNK-CJPQEGFPSA-N	C6H8O5	C1=C(C(=O)[C@@H]([C@H]([C@@H]1O)O)O)O	Cyclohexenones	141.6230877
D-2,3-Diketo 4-deoxy-epi-inositol|C06891	178.0710734	-1	[M+NH4]+	YHPMNQOQULEBNK-CJPQEGFPSA-N	C6H8O5	C1=C(C(=O)[C@@H]([C@H]([C@@H]1O)O)O)O	Cyclohexenones	140.4421165
2-Deoxy-5-keto-D-gluconic acid|C06892	179.0550381	-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	139.314595
2-Deoxy-5-keto-D-gluconic acid|C06892	161.0444381	-1	[M+H-H2O]+	UCYNJPYWOSFBAT-CVYQJGLWSA-N	C6H10O6	C([C@H]([C@@H](C(=O)CO)O)O)C(=O)O	Medium-chain hydroxy acids and derivatives	135.4740244
2-Deoxy-5-keto-D-gluconic acid|C06892	201.0370381	-1	[M+Na]+	UCYNJPYWOSFBAT-CVYQJGLWSA-N	C6H10O6	C([C@H]([C@@H](C(=O)CO)O)O)C(=O)O	Medium-chain hydroxy acids and derivatives	143.9172558
2-Deoxy-5-keto-D-gluconic acid|C06892	196.0816381	-1	[M+NH4]+	UCYNJPYWOSFBAT-CVYQJGLWSA-N	C6H10O6	C([C@H]([C@@H](C(=O)CO)O)O)C(=O)O	Medium-chain hydroxy acids and derivatives	142.8878891
2-Deoxy-5-keto-D-gluconic acid 6-phosphate|C06893	259.0213687	-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	153.9686029
2-Deoxy-5-keto-D-gluconic acid 6-phosphate|C06893	241.0107687	-1	[M+H-H2O]+	OLUPOJQIFXQXIT-CVYQJGLWSA-N	C6H11O9P	C([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)C(=O)O	Glycerone phosphates	150.6368126
2-Deoxy-5-keto-D-gluconic acid 6-phosphate|C06893	281.0033687	-1	[M+Na]+	OLUPOJQIFXQXIT-CVYQJGLWSA-N	C6H11O9P	C([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)C(=O)O	Glycerone phosphates	157.9462701
2-Deoxy-5-keto-D-gluconic acid 6-phosphate|C06893	276.0479687	-1	[M+NH4]+	OLUPOJQIFXQXIT-CVYQJGLWSA-N	C6H11O9P	C([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)C(=O)O	Glycerone phosphates	157.0581659
Cefuroxime|C06894	425.0761846	-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	190.7875466
Cefuroxime|C06894	407.0655846	-1	[M+H-H2O]+	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	188.4433028
Cefuroxime|C06894	447.0581846	-1	[M+Na]+	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	193.5552326
Cefuroxime|C06894	442.1027846	-1	[M+NH4]+	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	192.940311
Cephalexin|C06895	348.1012772	-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	179.1583426
Cephalexin|C06895	330.0906772	-1	[M+H-H2O]+	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	176.2754758
Cephalexin|C06895	370.0832772	-1	[M+Na]+	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	182.5835032
Cephalexin|C06895	365.1278772	-1	[M+NH4]+	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	181.8203753
Cephapirin|C06896	424.0631774	-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	190.8224603
Cephapirin|C06896	406.0525774	-1	[M+H-H2O]+	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	188.6246625
Cephapirin|C06896	446.0451774	-1	[M+Na]+	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	193.4124717
Cephapirin|C06896	441.0897774	-1	[M+NH4]+	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	192.8374984
Cephradine|C06897	350.1169272	-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	180.4685397
Cephradine|C06897	332.1063272	-1	[M+H-H2O]+	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	177.6845414
Cephradine|C06897	372.0989272	-1	[M+Na]+	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	183.7733687
Cephradine|C06897	367.1435272	-1	[M+NH4]+	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	183.0373326
Chloral hydrate|C06899	164.9271624	-1	[M+H]+	RNFNDJAIBTYOQL-UHFFFAOYSA-N	C2H3Cl3O2	C(C(Cl)(Cl)Cl)(O)O	Chlorohydrins	132.367562
Chloral hydrate|C06899	146.9165624	-1	[M+H-H2O]+	RNFNDJAIBTYOQL-UHFFFAOYSA-N	C2H3Cl3O2	C(C(Cl)(Cl)Cl)(O)O	Chlorohydrins	128.5140506
Chloral hydrate|C06899	186.9091624	-1	[M+Na]+	RNFNDJAIBTYOQL-UHFFFAOYSA-N	C2H3Cl3O2	C(C(Cl)(Cl)Cl)(O)O	Chlorohydrins	136.9881809
Chloral hydrate|C06899	181.9537624	-1	[M+NH4]+	RNFNDJAIBTYOQL-UHFFFAOYSA-N	C2H3Cl3O2	C(C(Cl)(Cl)Cl)(O)O	Chlorohydrins	135.9545599
Chlorambucil|C06900	304.0865844	-1	[M+H]+	JCKYGMPEJWAADB-UHFFFAOYSA-N	C14H19Cl2NO2	C1=CC(=CC=C1CCCC(=O)O)N(CCCl)CCCl	Nitrogen mustard compounds	165.0546963
Chlorambucil|C06900	286.0759844	-1	[M+H-H2O]+	JCKYGMPEJWAADB-UHFFFAOYSA-N	C14H19Cl2NO2	C1=CC(=CC=C1CCCC(=O)O)N(CCCl)CCCl	Nitrogen mustard compounds	161.9735152
Chlorambucil|C06900	326.0685844	-1	[M+Na]+	JCKYGMPEJWAADB-UHFFFAOYSA-N	C14H19Cl2NO2	C1=CC(=CC=C1CCCC(=O)O)N(CCCl)CCCl	Nitrogen mustard compounds	168.723934
Chlorambucil|C06900	321.1131844	-1	[M+NH4]+	JCKYGMPEJWAADB-UHFFFAOYSA-N	C14H19Cl2NO2	C1=CC(=CC=C1CCCC(=O)O)N(CCCl)CCCl	Nitrogen mustard compounds	167.9055959
Chlorhexidine|C06902	505.2104966	-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	211.0584698
Chlorhexidine|C06902	487.1998966	-1	[M+H-H2O]+	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	209.3820284
Chlorhexidine|C06902	527.1924966	-1	[M+Na]+	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	213.014905
Chlorhexidine|C06902	522.2370966	-1	[M+NH4]+	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	212.5824804
Chlorpheniramine|C06905	275.1309764	-1	[M+H]+	SOYKEARSMXGVTM-UHFFFAOYSA-N	C16H19ClN2	CN(C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2	Pheniramines	162.0440375
Chlorpheniramine|C06905	257.1203764	-1	[M+H-H2O]+	SOYKEARSMXGVTM-UHFFFAOYSA-N	C16H19ClN2	CN(C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2	Pheniramines	158.2592611
Chlorpheniramine|C06905	297.1129764	-1	[M+Na]+	SOYKEARSMXGVTM-UHFFFAOYSA-N	C16H19ClN2	CN(C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2	Pheniramines	166.5722471
Chlorpheniramine|C06905	292.1575764	-1	[M+NH4]+	SOYKEARSMXGVTM-UHFFFAOYSA-N	C16H19ClN2	CN(C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2	Pheniramines	165.5602644
Chlorpromazine|C06906	319.1030474	-1	[M+H]+	ZPEIMTDSQAKGNT-UHFFFAOYSA-N	C17H19ClN2S	CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl	Phenothiazines	170.5423114
Chlorpromazine|C06906	301.0924474	-1	[M+H-H2O]+	ZPEIMTDSQAKGNT-UHFFFAOYSA-N	C17H19ClN2S	CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl	Phenothiazines	167.4640008
Chlorpromazine|C06906	341.0850474	-1	[M+Na]+	ZPEIMTDSQAKGNT-UHFFFAOYSA-N	C17H19ClN2S	CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl	Phenothiazines	174.2077908
Chlorpromazine|C06906	336.1296474	-1	[M+NH4]+	ZPEIMTDSQAKGNT-UHFFFAOYSA-N	C17H19ClN2S	CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl	Phenothiazines	173.390323
Cidofovir|C06909	280.0693219	-1	[M+H]+	VWFCHDSQECPREK-UHFFFAOYSA-N	C8H14N3O6P	C1=CN(C(=O)N=C1N)CC(CO)OCP(=O)(O)O	Pyrimidones	159.2945394
Cidofovir|C06909	262.0587219	-1	[M+H-H2O]+	VWFCHDSQECPREK-UHFFFAOYSA-N	C8H14N3O6P	C1=CN(C(=O)N=C1N)CC(CO)OCP(=O)(O)O	Pyrimidones	156.0469214
Cidofovir|C06909	302.0513219	-1	[M+Na]+	VWFCHDSQECPREK-UHFFFAOYSA-N	C8H14N3O6P	C1=CN(C(=O)N=C1N)CC(CO)OCP(=O)(O)O	Pyrimidones	163.1667334
Cidofovir|C06909	297.0959219	-1	[M+NH4]+	VWFCHDSQECPREK-UHFFFAOYSA-N	C8H14N3O6P	C1=CN(C(=O)N=C1N)CC(CO)OCP(=O)(O)O	Pyrimidones	162.3026657
Cisapride|C06910	466.1903625	-1	[M+H]+	DCSUBABJRXZOMT-UHFFFAOYSA-N	C23H29ClFN3O4	COC1CN(CCC1NC(=O)C2=CC(=C(C=C2OC)N)Cl)CCCOC3=CC=C(C=C3)F	Aminobenzamides	208.7811679
Cisapride|C06910	448.1797625	-1	[M+H-H2O]+	DCSUBABJRXZOMT-UHFFFAOYSA-N	C23H29ClFN3O4	COC1CN(CCC1NC(=O)C2=CC(=C(C=C2OC)N)Cl)CCCOC3=CC=C(C=C3)F	Aminobenzamides	206.8335279
Cisapride|C06910	488.1723625	-1	[M+Na]+	DCSUBABJRXZOMT-UHFFFAOYSA-N	C23H29ClFN3O4	COC1CN(CCC1NC(=O)C2=CC(=C(C=C2OC)N)Cl)CCCOC3=CC=C(C=C3)F	Aminobenzamides	211.067185
Cisapride|C06910	483.2169625	-1	[M+NH4]+	DCSUBABJRXZOMT-UHFFFAOYSA-N	C23H29ClFN3O4	COC1CN(CCC1NC(=O)C2=CC(=C(C=C2OC)N)Cl)CCCOC3=CC=C(C=C3)F	Aminobenzamides	210.5606062
Cisplatin|C06911	299.9628947	-1	[M+H]+	LXZZYRPGZAFOLE-UHFFFAOYSA-L	Cl2H6N2Pt	N.N.Cl[Pt]Cl	NA	156.5490852
Cisplatin|C06911	281.9522947	-1	[M+H-H2O]+	LXZZYRPGZAFOLE-UHFFFAOYSA-L	Cl2H6N2Pt	N.N.Cl[Pt]Cl	NA	153.212846
Cisplatin|C06911	321.9448947	-1	[M+Na]+	LXZZYRPGZAFOLE-UHFFFAOYSA-L	Cl2H6N2Pt	N.N.Cl[Pt]Cl	NA	160.5356363
Cisplatin|C06911	316.9894947	-1	[M+NH4]+	LXZZYRPGZAFOLE-UHFFFAOYSA-L	Cl2H6N2Pt	N.N.Cl[Pt]Cl	NA	159.6451966
Clarithromycin|C06912	748.4841918	-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	262.1419958
Clarithromycin|C06912	730.4735918	-1	[M+H-H2O]+	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	261.6842904
Clarithromycin|C06912	770.4661918	-1	[M+Na]+	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	262.6358978
Clarithromycin|C06912	765.5107918	-1	[M+NH4]+	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	262.5307463
Clemastine|C06913	344.1775923	-1	[M+H]+	YNNUSGIPVFPVBX-VQCQRNETSA-N	C21H26ClNO	CC(C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCC[C@H]3CCCN3C	Diphenylmethanes	182.8042271
Clemastine|C06913	326.1669923	-1	[M+H-H2O]+	YNNUSGIPVFPVBX-VQCQRNETSA-N	C21H26ClNO	CC(C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCC[C@H]3CCCN3C	Diphenylmethanes	179.6325041
Clemastine|C06913	366.1595923	-1	[M+Na]+	YNNUSGIPVFPVBX-VQCQRNETSA-N	C21H26ClNO	CC(C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCC[C@H]3CCCN3C	Diphenylmethanes	186.5843537
Clemastine|C06913	361.2041923	-1	[M+NH4]+	YNNUSGIPVFPVBX-VQCQRNETSA-N	C21H26ClNO	CC(C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCC[C@H]3CCCN3C	Diphenylmethanes	185.7409794
Clindamycin|C06914	425.1871711	-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	200.5771643
Clindamycin|C06914	407.1765711	-1	[M+H-H2O]+	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	198.5088634
Clindamycin|C06914	447.1691711	-1	[M+Na]+	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	203.0109978
Clindamycin|C06914	442.2137711	-1	[M+NH4]+	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	202.4710491
Clofazimine|C06915	473.1294522	-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	211.0804948
Clofazimine|C06915	455.1188522	-1	[M+H-H2O]+	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	209.0872893
Clofazimine|C06915	495.1114522	-1	[M+Na]+	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	213.4243264
Clofazimine|C06915	490.1560522	-1	[M+NH4]+	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	212.9045042
Clofibrate|C06916	243.0782721	-1	[M+H]+	KNHUKKLJHYUCFP-UHFFFAOYSA-N	C12H15ClO3	CCOC(=O)C(C)(C)OC1=CC=C(C=C1)Cl	Phenoxyacetic acid derivatives	151.8913042
Clofibrate|C06916	225.0676721	-1	[M+H-H2O]+	KNHUKKLJHYUCFP-UHFFFAOYSA-N	C12H15ClO3	CCOC(=O)C(C)(C)OC1=CC=C(C=C1)Cl	Phenoxyacetic acid derivatives	148.265212
Clofibrate|C06916	265.0602721	-1	[M+Na]+	KNHUKKLJHYUCFP-UHFFFAOYSA-N	C12H15ClO3	CCOC(=O)C(C)(C)OC1=CC=C(C=C1)Cl	Phenoxyacetic acid derivatives	156.2272499
Clofibrate|C06916	260.1048721	-1	[M+NH4]+	KNHUKKLJHYUCFP-UHFFFAOYSA-N	C12H15ClO3	CCOC(=O)C(C)(C)OC1=CC=C(C=C1)Cl	Phenoxyacetic acid derivatives	155.2584736
Clomiphene|C06917	406.1932424	-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	200.5851457
Clomiphene|C06917	388.1826424	-1	[M+H-H2O]+	GKIRPKYJQBWNGO-OCEACIFDSA-N	C26H28ClNO	CCN(CC)CCOC1=CC=C(C=C1)/C(=C(\C2=CC=CC=C2)/Cl)/C3=CC=CC=C3	Stilbenes	197.9092065
Clomiphene|C06917	428.1752424	-1	[M+Na]+	GKIRPKYJQBWNGO-OCEACIFDSA-N	C26H28ClNO	CCN(CC)CCOC1=CC=C(C=C1)/C(=C(\C2=CC=CC=C2)/Cl)/C3=CC=CC=C3	Stilbenes	203.7603098
Clomiphene|C06917	423.2198424	-1	[M+NH4]+	GKIRPKYJQBWNGO-OCEACIFDSA-N	C26H28ClNO	CCN(CC)CCOC1=CC=C(C=C1)/C(=C(\C2=CC=CC=C2)/Cl)/C3=CC=CC=C3	Stilbenes	203.0532843
Clomipramine|C06918	315.1622766	-1	[M+H]+	GDLIGKIOYRNHDA-UHFFFAOYSA-N	C19H23ClN2	CN(C)CCCN1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl	Dibenzazepines	173.5990649
Clomipramine|C06918	297.1516766	-1	[M+H-H2O]+	GDLIGKIOYRNHDA-UHFFFAOYSA-N	C19H23ClN2	CN(C)CCCN1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl	Dibenzazepines	170.266715
Clomipramine|C06918	337.1442766	-1	[M+Na]+	GDLIGKIOYRNHDA-UHFFFAOYSA-N	C19H23ClN2	CN(C)CCCN1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl	Dibenzazepines	177.5748364
Clomipramine|C06918	332.1888766	-1	[M+NH4]+	GDLIGKIOYRNHDA-UHFFFAOYSA-N	C19H23ClN2	CN(C)CCCN1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl	Dibenzazepines	176.6874017
Clorazepate|C06921	315.05312	-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	169.4474086
Clorazepate|C06921	297.04252	-1	[M+H-H2O]+	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	165.9259644
Clorazepate|C06921	337.03512	-1	[M+Na]+	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	173.6515749
Clorazepate|C06921	332.07972	-1	[M+NH4]+	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	172.7128873
Clotrimazole|C06922	345.1153264	-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	180.7584572
Clotrimazole|C06922	327.1047264	-1	[M+H-H2O]+	VNFPBHJOKIVQEB-UHFFFAOYSA-N	C22H17ClN2	C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3Cl)N4C=CN=C4	Triphenyl compounds	177.4657546
Clotrimazole|C06922	367.0973264	-1	[M+Na]+	VNFPBHJOKIVQEB-UHFFFAOYSA-N	C22H17ClN2	C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3Cl)N4C=CN=C4	Triphenyl compounds	184.6839472
Clotrimazole|C06922	362.1419264	-1	[M+NH4]+	VNFPBHJOKIVQEB-UHFFFAOYSA-N	C22H17ClN2	C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3Cl)N4C=CN=C4	Triphenyl compounds	183.8080266
Cloxacillin|C06923	436.0728695	-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	194.0731314
Cloxacillin|C06923	418.0622695	-1	[M+H-H2O]+	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	191.835234
Cloxacillin|C06923	458.0548695	-1	[M+Na]+	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	196.7122535
Cloxacillin|C06923	453.0994695	-1	[M+NH4]+	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	196.1261929
Clozapine|C06924	327.1371244	-1	[M+H]+	ZUXABONWMNSFBN-UHFFFAOYSA-N	C18H19ClN4	CN1CCN(CC1)C2=C3C=CC=CC3=NC4=C(N2)C=C(C=C4)Cl	Dibenzodiazepines	174.1614292
Clozapine|C06924	309.1265244	-1	[M+H-H2O]+	ZUXABONWMNSFBN-UHFFFAOYSA-N	C18H19ClN4	CN1CCN(CC1)C2=C3C=CC=CC3=NC4=C(N2)C=C(C=C4)Cl	Dibenzodiazepines	170.9212233
Clozapine|C06924	349.1191244	-1	[M+Na]+	ZUXABONWMNSFBN-UHFFFAOYSA-N	C18H19ClN4	CN1CCN(CC1)C2=C3C=CC=CC3=NC4=C(N2)C=C(C=C4)Cl	Dibenzodiazepines	178.0235779
Clozapine|C06924	344.1637244	-1	[M+NH4]+	ZUXABONWMNSFBN-UHFFFAOYSA-N	C18H19ClN4	CN1CCN(CC1)C2=C3C=CC=CC3=NC4=C(N2)C=C(C=C4)Cl	Dibenzodiazepines	177.1618664
Cromolyn|C06928	469.0765615	-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	203.0825751
Cromolyn|C06928	451.0659615	-1	[M+H-H2O]+	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	200.8794819
Cromolyn|C06928	491.0585615	-1	[M+Na]+	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	205.6778078
Cromolyn|C06928	486.1031615	-1	[M+NH4]+	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	205.1017735
Cyclizine|C06930	267.1855989	-1	[M+H]+	UVKZSORBKUEBAZ-UHFFFAOYSA-N	C18H22N2	CN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3	Diphenylmethanes	163.4010577
Cyclizine|C06930	249.1749989	-1	[M+H-H2O]+	UVKZSORBKUEBAZ-UHFFFAOYSA-N	C18H22N2	CN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3	Diphenylmethanes	159.554869
Cyclizine|C06930	289.1675989	-1	[M+Na]+	UVKZSORBKUEBAZ-UHFFFAOYSA-N	C18H22N2	CN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3	Diphenylmethanes	168.004719
Cyclizine|C06930	284.2121989	-1	[M+NH4]+	UVKZSORBKUEBAZ-UHFFFAOYSA-N	C18H22N2	CN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3	Diphenylmethanes	166.9756814
Cyclobenzaprine|C06931	276.1746998	-1	[M+H]+	JURKNVYFZMSNLP-UHFFFAOYSA-N	C20H21N	CN(C)CCC=C1C2=CC=CC=C2C=CC3=CC=CC=C31	Dibenzocycloheptenes	166.2324753
Cyclobenzaprine|C06931	258.1640998	-1	[M+H-H2O]+	JURKNVYFZMSNLP-UHFFFAOYSA-N	C20H21N	CN(C)CCC=C1C2=CC=CC=C2C=CC3=CC=CC=C31	Dibenzocycloheptenes	162.6298705
Cyclobenzaprine|C06931	298.1566998	-1	[M+Na]+	JURKNVYFZMSNLP-UHFFFAOYSA-N	C20H21N	CN(C)CCC=C1C2=CC=CC=C2C=CC3=CC=CC=C31	Dibenzocycloheptenes	170.5389124
Cyclobenzaprine|C06931	293.2012998	-1	[M+NH4]+	JURKNVYFZMSNLP-UHFFFAOYSA-N	C20H21N	CN(C)CCC=C1C2=CC=CC=C2C=CC3=CC=CC=C31	Dibenzocycloheptenes	169.5768656
Cyclopentolate|C06932	292.1907439	-1	[M+H]+	SKYSRIRYMSLOIN-UHFFFAOYSA-N	C17H25NO3	CN(C)CCOC(=O)C(C1=CC=CC=C1)C2(CCCC2)O	Benzene and substituted derivatives	169.7113372
Cyclopentolate|C06932	274.1801439	-1	[M+H-H2O]+	SKYSRIRYMSLOIN-UHFFFAOYSA-N	C17H25NO3	CN(C)CCOC(=O)C(C1=CC=CC=C1)C2(CCCC2)O	Benzene and substituted derivatives	166.4118392
Cyclopentolate|C06932	314.1727439	-1	[M+Na]+	SKYSRIRYMSLOIN-UHFFFAOYSA-N	C17H25NO3	CN(C)CCOC(=O)C(C1=CC=CC=C1)C2(CCCC2)O	Benzene and substituted derivatives	173.6472506
Cyclopentolate|C06932	309.2173439	-1	[M+NH4]+	SKYSRIRYMSLOIN-UHFFFAOYSA-N	C17H25NO3	CN(C)CCOC(=O)C(C1=CC=CC=C1)C2(CCCC2)O	Benzene and substituted derivatives	172.7687795
Cyclophosphamide|C06933	279.0426845	-1	[M+H]+	PWOQRKCAHTVFLB-UHFFFAOYSA-N	C7H17Cl2N2O3P	C1CNP(=O)(OC1)N(CCCl)CCCl.O	Nitrogen mustard compounds	156.5440428
Cyclophosphamide|C06933	261.0320845	-1	[M+H-H2O]+	PWOQRKCAHTVFLB-UHFFFAOYSA-N	C7H17Cl2N2O3P	C1CNP(=O)(OC1)N(CCCl)CCCl.O	Nitrogen mustard compounds	153.1807093
Cyclophosphamide|C06933	301.0246845	-1	[M+Na]+	PWOQRKCAHTVFLB-UHFFFAOYSA-N	C7H17Cl2N2O3P	C1CNP(=O)(OC1)N(CCCl)CCCl.O	Nitrogen mustard compounds	160.5572522
Cyclophosphamide|C06933	296.0692845	-1	[M+NH4]+	PWOQRKCAHTVFLB-UHFFFAOYSA-N	C7H17Cl2N2O3P	C1CNP(=O)(OC1)N(CCCl)CCCl.O	Nitrogen mustard compounds	159.6614185
Cyproheptadine|C06935	288.1746998	-1	[M+H]+	JJCFRYNCJDLXIK-UHFFFAOYSA-N	C21H21N	CN1CCC(=C2C3=CC=CC=C3C=CC4=CC=CC=C42)CC1	Dibenzocycloheptenes	170.1976359
Cyproheptadine|C06935	270.1640998	-1	[M+H-H2O]+	JJCFRYNCJDLXIK-UHFFFAOYSA-N	C21H21N	CN1CCC(=C2C3=CC=CC=C3C=CC4=CC=CC=C42)CC1	Dibenzocycloheptenes	166.6481839
Cyproheptadine|C06935	310.1566998	-1	[M+Na]+	JJCFRYNCJDLXIK-UHFFFAOYSA-N	C21H21N	CN1CCC(=C2C3=CC=CC=C3C=CC4=CC=CC=C42)CC1	Dibenzocycloheptenes	174.4387402
Cyproheptadine|C06935	305.2012998	-1	[M+NH4]+	JJCFRYNCJDLXIK-UHFFFAOYSA-N	C21H21N	CN1CCC(=C2C3=CC=CC=C3C=CC4=CC=CC=C42)CC1	Dibenzocycloheptenes	173.4914637
Dacarbazine|C06936	183.098909	-1	[M+H]+	OMJKFYKNWZZKTK-UXBLZVDNSA-N	C6H10N6O	CN(C)N/N=C/1\C(=NC=N1)C(=O)N	Imidazoles	138.8008588
Dacarbazine|C06936	165.088309	-1	[M+H-H2O]+	OMJKFYKNWZZKTK-UXBLZVDNSA-N	C6H10N6O	CN(C)N/N=C/1\C(=NC=N1)C(=O)N	Imidazoles	134.7616534
Dacarbazine|C06936	205.080909	-1	[M+Na]+	OMJKFYKNWZZKTK-UXBLZVDNSA-N	C6H10N6O	CN(C)N/N=C/1\C(=NC=N1)C(=O)N	Imidazoles	143.6435324
Dacarbazine|C06936	200.125509	-1	[M+NH4]+	OMJKFYKNWZZKTK-UXBLZVDNSA-N	C6H10N6O	CN(C)N/N=C/1\C(=NC=N1)C(=O)N	Imidazoles	142.5602957
Danazol|C06938	338.2114793	-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	185.144242
Danazol|C06938	320.2008793	-1	[M+H-H2O]+	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	182.2243083
Danazol|C06938	360.1934793	-1	[M+Na]+	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	188.6201237
Danazol|C06938	355.2380793	-1	[M+NH4]+	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	187.8450366
Dantrolene|C06939	315.0724195	-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	170.8634119
Dantrolene|C06939	297.0618195	-1	[M+H-H2O]+	OZOMQRBLCMDCEG-VIZOYTHASA-N	C14H10N4O5	C1C(=O)NC(=O)N1/N=C/C2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-]	Hydantoins	167.3795514
Dantrolene|C06939	337.0544195	-1	[M+Na]+	OZOMQRBLCMDCEG-VIZOYTHASA-N	C14H10N4O5	C1C(=O)NC(=O)N1/N=C/C2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-]	Hydantoins	175.0217266
Dantrolene|C06939	332.0990195	-1	[M+NH4]+	OZOMQRBLCMDCEG-VIZOYTHASA-N	C14H10N4O5	C1C(=O)NC(=O)N1/N=C/C2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-]	Hydantoins	174.0933727
Deferoxamine|C06940	561.3606629	-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	227.4017754
Deferoxamine|C06940	543.3500629	-1	[M+H-H2O]+	UBQYURCVBFRUQT-UHFFFAOYSA-N	C25H48N6O8	CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCN)O)O)O	Acetohydroxamic acids	226.7306523
Deferoxamine|C06940	583.3426629	-1	[M+Na]+	UBQYURCVBFRUQT-UHFFFAOYSA-N	C25H48N6O8	CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCN)O)O)O	Acetohydroxamic acids	228.1460025
Deferoxamine|C06940	578.3872629	-1	[M+NH4]+	UBQYURCVBFRUQT-UHFFFAOYSA-N	C25H48N6O8	CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCN)O)O)O	Acetohydroxamic acids	227.985406
Delavirdine|C06941	457.20166	-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	209.5587712
Delavirdine|C06941	439.19106	-1	[M+H-H2O]+	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	207.4860955
Delavirdine|C06941	479.18366	-1	[M+Na]+	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	211.9978842
Delavirdine|C06941	474.22826	-1	[M+NH4]+	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	211.456749
Desipramine|C06943	267.1855989	-1	[M+H]+	HCYAFALTSJYZDH-UHFFFAOYSA-N	C18H22N2	CNCCCN1C2=CC=CC=C2CCC3=CC=CC=C31	Dibenzazepines	164.6326187
Desipramine|C06943	249.1749989	-1	[M+H-H2O]+	HCYAFALTSJYZDH-UHFFFAOYSA-N	C18H22N2	CNCCCN1C2=CC=CC=C2CCC3=CC=CC=C31	Dibenzazepines	160.9324046
Desipramine|C06943	289.1675989	-1	[M+Na]+	HCYAFALTSJYZDH-UHFFFAOYSA-N	C18H22N2	CNCCCN1C2=CC=CC=C2CCC3=CC=CC=C31	Dibenzazepines	169.0578133
Desipramine|C06943	284.2121989	-1	[M+NH4]+	HCYAFALTSJYZDH-UHFFFAOYSA-N	C18H22N2	CNCCCN1C2=CC=CC=C2CCC3=CC=CC=C31	Dibenzazepines	168.0690337
Desmopressin|C06944	1069.434256	-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	309.4373318
Desmopressin|C06944	1051.423656	-1	[M+H-H2O]+	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	310.3955313
Desmopressin|C06944	1091.416256	-1	[M+Na]+	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	308.2252329
Desmopressin|C06944	1086.460856	-1	[M+NH4]+	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	308.5025141
Dextromethorphan|C06947	272.2009146	-1	[M+H]+	MKXZASYAUGDDCJ-NJAFHUGGSA-N	C18H25NO	CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC4=C3C=C(C=C4)OC	Morphinans	167.9710553
Dextromethorphan|C06947	254.1903146	-1	[M+H-H2O]+	MKXZASYAUGDDCJ-NJAFHUGGSA-N	C18H25NO	CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC4=C3C=C(C=C4)OC	Morphinans	164.5229455
Dextromethorphan|C06947	294.1829146	-1	[M+Na]+	MKXZASYAUGDDCJ-NJAFHUGGSA-N	C18H25NO	CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC4=C3C=C(C=C4)OC	Morphinans	172.08984
Dextromethorphan|C06947	289.2275146	-1	[M+NH4]+	MKXZASYAUGDDCJ-NJAFHUGGSA-N	C18H25NO	CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC4=C3C=C(C=C4)OC	Morphinans	171.1700057
Diazepam|C06948	285.0789408	-1	[M+H]+	AAOVKJBEBIDNHE-UHFFFAOYSA-N	C16H13ClN2O	CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3	1,4-benzodiazepines	162.6845185
Diazepam|C06948	267.0683408	-1	[M+H-H2O]+	AAOVKJBEBIDNHE-UHFFFAOYSA-N	C16H13ClN2O	CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3	1,4-benzodiazepines	158.866327
Diazepam|C06948	307.0609408	-1	[M+Na]+	AAOVKJBEBIDNHE-UHFFFAOYSA-N	C16H13ClN2O	CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3	1,4-benzodiazepines	167.2523246
Diazepam|C06948	302.1055408	-1	[M+NH4]+	AAOVKJBEBIDNHE-UHFFFAOYSA-N	C16H13ClN2O	CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3	1,4-benzodiazepines	166.2315298
Diazoxide|C06949	230.9989762	-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	147.8958472
Diazoxide|C06949	212.9883762	-1	[M+H-H2O]+	GDLBFKVLRPITMI-UHFFFAOYSA-N	C8H7ClN2O2S	CC1=NS(=O)(=O)C2=C(N1)C=CC(=C2)Cl	1,2,4-benzothiadiazine-1,1-dioxides	143.8654069
Diazoxide|C06949	252.9809762	-1	[M+Na]+	GDLBFKVLRPITMI-UHFFFAOYSA-N	C8H7ClN2O2S	CC1=NS(=O)(=O)C2=C(N1)C=CC(=C2)Cl	1,2,4-benzothiadiazine-1,1-dioxides	152.724276
Diazoxide|C06949	248.0255762	-1	[M+NH4]+	GDLBFKVLRPITMI-UHFFFAOYSA-N	C8H7ClN2O2S	CC1=NS(=O)(=O)C2=C(N1)C=CC(=C2)Cl	1,2,4-benzothiadiazine-1,1-dioxides	151.644587
Dicloxacillin|C06950	470.0338971	-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	197.2269152
Dicloxacillin|C06950	452.0232971	-1	[M+H-H2O]+	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	195.2202166
Dicloxacillin|C06950	492.0158971	-1	[M+Na]+	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	199.5843338
Dicloxacillin|C06950	487.0604971	-1	[M+NH4]+	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	199.0617251
Dicyclomine|C06951	310.2740796	-1	[M+H]+	CURUTKGFNZGFSE-UHFFFAOYSA-N	C19H35NO2	CCN(CC)CCOC(=O)C1(CCCCC1)C2CCCCC2	Carboxylic acid esters	178.257634
Dicyclomine|C06951	292.2634796	-1	[M+H-H2O]+	CURUTKGFNZGFSE-UHFFFAOYSA-N	C19H35NO2	CCN(CC)CCOC(=O)C1(CCCCC1)C2CCCCC2	Carboxylic acid esters	175.3930027
Dicyclomine|C06951	332.2560796	-1	[M+Na]+	CURUTKGFNZGFSE-UHFFFAOYSA-N	C19H35NO2	CCN(CC)CCOC(=O)C1(CCCCC1)C2CCCCC2	Carboxylic acid esters	181.6649389
Dicyclomine|C06951	327.3006796	-1	[M+NH4]+	CURUTKGFNZGFSE-UHFFFAOYSA-N	C19H35NO2	CCN(CC)CCOC(=O)C1(CCCCC1)C2CCCCC2	Carboxylic acid esters	180.9054159
Cimetidine|C06952	253.1230156	-1	[M+H]+	AQIXAKUUQRKLND-UHFFFAOYSA-N	C10H16N6S	CC1=C(N=CN1)CSCCNC(=NC)NC#N	Imidazoles	155.9500254
Cimetidine|C06952	235.1124156	-1	[M+H-H2O]+	AQIXAKUUQRKLND-UHFFFAOYSA-N	C10H16N6S	CC1=C(N=CN1)CSCCNC(=NC)NC#N	Imidazoles	152.6029938
Cimetidine|C06952	275.1050156	-1	[M+Na]+	AQIXAKUUQRKLND-UHFFFAOYSA-N	C10H16N6S	CC1=C(N=CN1)CSCCNC(=NC)NC#N	Imidazoles	159.9453713
Cimetidine|C06952	270.1496156	-1	[M+NH4]+	AQIXAKUUQRKLND-UHFFFAOYSA-N	C10H16N6S	CC1=C(N=CN1)CSCCNC(=NC)NC#N	Imidazoles	159.0533707
Didanosine|C06953	237.0982403	-1	[M+H]+	BXZVVICBKDXVGW-NKWVEPMBSA-N	C10H12N4O3	C1C[C@@H](O[C@@H]1CO)N2C=NC3=C2NC=NC3=O	Purine 2',3'-dideoxyribonucleosides	152.8569557
Didanosine|C06953	219.0876403	-1	[M+H-H2O]+	BXZVVICBKDXVGW-NKWVEPMBSA-N	C10H12N4O3	C1C[C@@H](O[C@@H]1CO)N2C=NC3=C2NC=NC3=O	Purine 2',3'-dideoxyribonucleosides	148.953865
Didanosine|C06953	259.0802403	-1	[M+Na]+	BXZVVICBKDXVGW-NKWVEPMBSA-N	C10H12N4O3	C1C[C@@H](O[C@@H]1CO)N2C=NC3=C2NC=NC3=O	Purine 2',3'-dideoxyribonucleosides	157.5299919
Didanosine|C06953	254.1248403	-1	[M+NH4]+	BXZVVICBKDXVGW-NKWVEPMBSA-N	C10H12N4O3	C1C[C@@H](O[C@@H]1CO)N2C=NC3=C2NC=NC3=O	Purine 2',3'-dideoxyribonucleosides	156.4853262
Diethylpropion|C06954	206.1539644	-1	[M+H]+	XXEPPPIWZFICOJ-UHFFFAOYSA-N	C13H19NO	CCN(CC)C(C)C(=O)C1=CC=CC=C1	Alkyl-phenylketones	147.1583236
Diethylpropion|C06954	188.1433644	-1	[M+H-H2O]+	XXEPPPIWZFICOJ-UHFFFAOYSA-N	C13H19NO	CCN(CC)C(C)C(=O)C1=CC=CC=C1	Alkyl-phenylketones	143.1377072
Diethylpropion|C06954	228.1359644	-1	[M+Na]+	XXEPPPIWZFICOJ-UHFFFAOYSA-N	C13H19NO	CCN(CC)C(C)C(=O)C1=CC=CC=C1	Alkyl-phenylketones	151.9781664
Diethylpropion|C06954	223.1805644	-1	[M+NH4]+	XXEPPPIWZFICOJ-UHFFFAOYSA-N	C13H19NO	CCN(CC)C(C)C(=O)C1=CC=CC=C1	Alkyl-phenylketones	150.9000872
Digitoxin|C06955	765.4419926	-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	267.3429942
Digitoxin|C06955	747.4313926	-1	[M+H-H2O]+	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	267.424862
Digitoxin|C06955	787.4239926	-1	[M+Na]+	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	267.1846438
Digitoxin|C06955	782.4685926	-1	[M+NH4]+	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	267.225916
Digoxin|C06956	781.4369072	-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	268.7142305
Digoxin|C06956	763.4263072	-1	[M+H-H2O]+	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	268.8553306
Digoxin|C06956	803.4189072	-1	[M+Na]+	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	268.4838594
Digoxin|C06956	798.4635072	-1	[M+NH4]+	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	268.5413394
Dihydrotachysterol|C06957	399.3621665	-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	205.6762567
Dihydrotachysterol|C06957	381.3515665	-1	[M+H-H2O]+	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	203.3836707
Dihydrotachysterol|C06957	421.3441665	-1	[M+Na]+	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	208.3948752
Dihydrotachysterol|C06957	416.3887665	-1	[M+NH4]+	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	207.7896737
Diltiazem|C06958	415.1686285	-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	199.7480923
Diltiazem|C06958	397.1580285	-1	[M+H-H2O]+	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	197.3358978
Diltiazem|C06958	437.1506285	-1	[M+Na]+	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	202.6017899
Diltiazem|C06958	432.1952285	-1	[M+NH4]+	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	201.967185
Diphenhydramine|C06960	256.1696145	-1	[M+H]+	ZZVUWRFHKOJYTH-UHFFFAOYSA-N	C17H21NO	CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2	Diphenylmethanes	159.7539216
Diphenhydramine|C06960	238.1590145	-1	[M+H-H2O]+	ZZVUWRFHKOJYTH-UHFFFAOYSA-N	C17H21NO	CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2	Diphenylmethanes	155.8811456
Diphenhydramine|C06960	278.1516145	-1	[M+Na]+	ZZVUWRFHKOJYTH-UHFFFAOYSA-N	C17H21NO	CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2	Diphenylmethanes	164.390314
Diphenhydramine|C06960	273.1962145	-1	[M+NH4]+	ZZVUWRFHKOJYTH-UHFFFAOYSA-N	C17H21NO	CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2	Diphenylmethanes	163.353872
Diphenidol|C06961	310.2165647	-1	[M+H]+	OGAKLTJNUQRZJU-UHFFFAOYSA-N	C21H27NO	C1CCN(CC1)CCCC(C2=CC=CC=C2)(C3=CC=CC=C3)O	Diphenylmethanes	177.2192307
Diphenidol|C06961	292.2059647	-1	[M+H-H2O]+	OGAKLTJNUQRZJU-UHFFFAOYSA-N	C21H27NO	C1CCN(CC1)CCCC(C2=CC=CC=C2)(C3=CC=CC=C3)O	Diphenylmethanes	173.9626704
Diphenidol|C06961	332.1985647	-1	[M+Na]+	OGAKLTJNUQRZJU-UHFFFAOYSA-N	C21H27NO	C1CCN(CC1)CCCC(C2=CC=CC=C2)(C3=CC=CC=C3)O	Diphenylmethanes	181.1022976
Diphenidol|C06961	327.2431647	-1	[M+NH4]+	OGAKLTJNUQRZJU-UHFFFAOYSA-N	C21H27NO	C1CCN(CC1)CCCC(C2=CC=CC=C2)(C3=CC=CC=C3)O	Diphenylmethanes	180.2357801
Dipivefrin|C06963	352.2118733	-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	183.2178317
Dipivefrin|C06963	334.2012733	-1	[M+H-H2O]+	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	180.6554974
Dipivefrin|C06963	374.1938733	-1	[M+Na]+	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	186.2558354
Dipivefrin|C06963	369.2384733	-1	[M+NH4]+	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	185.5795883
Disopyramide|C06965	340.2383628	-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	184.3681514
Disopyramide|C06965	322.2277628	-1	[M+H-H2O]+	UVTNFZQICZKOEM-UHFFFAOYSA-N	C21H29N3O	CC(C)N(CCC(C1=CC=CC=C1)(C2=CC=CC=N2)C(=O)N)C(C)C	Pheniramines	181.3279317
Disopyramide|C06965	362.2203628	-1	[M+Na]+	UVTNFZQICZKOEM-UHFFFAOYSA-N	C21H29N3O	CC(C)N(CCC(C1=CC=CC=C1)(C2=CC=CC=N2)C(=O)N)C(C)C	Pheniramines	187.9890456
Disopyramide|C06965	357.2649628	-1	[M+NH4]+	UVTNFZQICZKOEM-UHFFFAOYSA-N	C21H29N3O	CC(C)N(CCC(C1=CC=CC=C1)(C2=CC=CC=N2)C(=O)N)C(C)C	Pheniramines	187.181443
Dobutamine|C06967	302.1750938	-1	[M+H]+	JRWZLRBJNMZMFE-UHFFFAOYSA-N	C18H23NO3	CC(CCC1=CC=C(C=C1)O)NCCC2=CC(=C(C=C2)O)O	Catecholamines and derivatives	175.7876353
Dobutamine|C06967	284.1644938	-1	[M+H-H2O]+	JRWZLRBJNMZMFE-UHFFFAOYSA-N	C18H23NO3	CC(CCC1=CC=C(C=C1)O)NCCC2=CC(=C(C=C2)O)O	Catecholamines and derivatives	172.4291901
Dobutamine|C06967	324.1570938	-1	[M+Na]+	JRWZLRBJNMZMFE-UHFFFAOYSA-N	C18H23NO3	CC(CCC1=CC=C(C=C1)O)NCCC2=CC(=C(C=C2)O)O	Catecholamines and derivatives	179.7942323
Dobutamine|C06967	319.2016938	-1	[M+NH4]+	JRWZLRBJNMZMFE-UHFFFAOYSA-N	C18H23NO3	CC(CCC1=CC=C(C=C1)O)NCCC2=CC(=C(C=C2)O)O	Catecholamines and derivatives	178.8999486
Dorzolamide|C06969	325.0345201	-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	168.941477
Dorzolamide|C06969	307.0239201	-1	[M+H-H2O]+	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	165.8289078
Dorzolamide|C06969	347.0165201	-1	[M+Na]+	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	172.6472502
Dorzolamide|C06969	342.0611201	-1	[M+NH4]+	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	171.8208451
Doxazosin|C06970	452.1928691	-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	207.3047409
Doxazosin|C06970	434.1822691	-1	[M+H-H2O]+	RUZYUOTYCVRMRZ-UHFFFAOYSA-N	C23H25N5O5	COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4COC5=CC=CC=C5O4)N)OC	N-arylpiperazines	205.2197266
Doxazosin|C06970	474.1748691	-1	[M+Na]+	RUZYUOTYCVRMRZ-UHFFFAOYSA-N	C23H25N5O5	COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4COC5=CC=CC=C5O4)N)OC	N-arylpiperazines	209.7579515
Doxazosin|C06970	469.2194691	-1	[M+NH4]+	RUZYUOTYCVRMRZ-UHFFFAOYSA-N	C23H25N5O5	COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4COC5=CC=CC=C5O4)N)OC	N-arylpiperazines	209.2137314
Doxepin|C06971	280.1696145	-1	[M+H]+	ODQWQRRAPPTVAG-GZTJUZNOSA-N	C19H21NO	CN(C)CC/C=C/1\C2=CC=CC=C2COC3=CC=CC=C31	Dibenzoxepines	165.8902667
Doxepin|C06971	262.1590145	-1	[M+H-H2O]+	ODQWQRRAPPTVAG-GZTJUZNOSA-N	C19H21NO	CN(C)CC/C=C/1\C2=CC=CC=C2COC3=CC=CC=C31	Dibenzoxepines	162.2499383
Doxepin|C06971	302.1516145	-1	[M+Na]+	ODQWQRRAPPTVAG-GZTJUZNOSA-N	C19H21NO	CN(C)CC/C=C/1\C2=CC=CC=C2COC3=CC=CC=C31	Dibenzoxepines	170.2424955
Doxepin|C06971	297.1962145	-1	[M+NH4]+	ODQWQRRAPPTVAG-GZTJUZNOSA-N	C19H21NO	CN(C)CC/C=C/1\C2=CC=CC=C2COC3=CC=CC=C31	Dibenzoxepines	169.2701503
Dronabinol|C06972	315.2318804	-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	180.0309109
Dronabinol|C06972	297.2212804	-1	[M+H-H2O]+	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	176.8814027
Dronabinol|C06972	337.2138804	-1	[M+Na]+	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	183.7869532
Dronabinol|C06972	332.2584804	-1	[M+NH4]+	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	182.948719
Doxycycline|C06973	445.1605659	-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	201.8154325
Doxycycline|C06973	427.1499659	-1	[M+H-H2O]+	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	199.5121234
Doxycycline|C06973	467.1425659	-1	[M+Na]+	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	204.5343837
Doxycycline|C06973	462.1871659	-1	[M+NH4]+	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	203.9303283
Echothiophate|C06975	257.1209264	-1	[M+H]+	BJOLKYGKSZKIGU-UHFFFAOYSA-N	C9H23NO3PS	CCOP(=O)(OCC)SCC[N+](C)(C)C	Tetraalkylammonium salts	157.2388317
Echothiophate|C06975	239.1103264	-1	[M+H-H2O]+	BJOLKYGKSZKIGU-UHFFFAOYSA-N	C9H23NO3PS	CCOP(=O)(OCC)SCC[N+](C)(C)C	Tetraalkylammonium salts	154.3502846
Echothiophate|C06975	279.1029264	-1	[M+Na]+	BJOLKYGKSZKIGU-UHFFFAOYSA-N	C9H23NO3PS	CCOP(=O)(OCC)SCC[N+](C)(C)C	Tetraalkylammonium salts	160.6788772
Echothiophate|C06975	274.1475264	-1	[M+NH4]+	BJOLKYGKSZKIGU-UHFFFAOYSA-N	C9H23NO3PS	CCOP(=O)(OCC)SCC[N+](C)(C)C	Tetraalkylammonium salts	159.9116376
Edrophonium|C06976	167.1304893	-1	[M+H]+	VWLHWLSRQJQWRG-UHFFFAOYSA-O	C10H16NO	CC[N+](C)(C)C1=CC(=CC=C1)O	Aniline and substituted anilines	134.7269054
Edrophonium|C06976	149.1198893	-1	[M+H-H2O]+	VWLHWLSRQJQWRG-UHFFFAOYSA-O	C10H16NO	CC[N+](C)(C)C1=CC(=CC=C1)O	Aniline and substituted anilines	130.5369738
Edrophonium|C06976	189.1124893	-1	[M+Na]+	VWLHWLSRQJQWRG-UHFFFAOYSA-O	C10H16NO	CC[N+](C)(C)C1=CC(=CC=C1)O	Aniline and substituted anilines	139.7557516
Edrophonium|C06976	184.1570893	-1	[M+NH4]+	VWLHWLSRQJQWRG-UHFFFAOYSA-O	C10H16NO	CC[N+](C)(C)C1=CC(=CC=C1)O	Aniline and substituted anilines	138.6303374
Enalapril|C06977	377.2071222	-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	192.2226293
Enalapril|C06977	359.1965222	-1	[M+H-H2O]+	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	189.5400311
Enalapril|C06977	399.1891222	-1	[M+Na]+	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	195.4044221
Enalapril|C06977	394.2337222	-1	[M+NH4]+	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	194.6960483
Encainide|C06978	353.2223784	-1	[M+H]+	PJWPNDMDCLXCOM-UHFFFAOYSA-N	C22H28N2O2	CN1CCCCC1CCC2=CC=CC=C2NC(=O)C3=CC=C(C=C3)OC	Benzanilides	189.8083427
Encainide|C06978	335.2117784	-1	[M+H-H2O]+	PJWPNDMDCLXCOM-UHFFFAOYSA-N	C22H28N2O2	CN1CCCCC1CCC2=CC=CC=C2NC(=O)C3=CC=C(C=C3)OC	Benzanilides	186.7991614
Encainide|C06978	375.2043784	-1	[M+Na]+	PJWPNDMDCLXCOM-UHFFFAOYSA-N	C22H28N2O2	CN1CCCCC1CCC2=CC=CC=C2NC(=O)C3=CC=C(C=C3)OC	Benzanilides	193.3896782
Encainide|C06978	370.2489784	-1	[M+NH4]+	PJWPNDMDCLXCOM-UHFFFAOYSA-N	C22H28N2O2	CN1CCCCC1CCC2=CC=CC=C2NC(=O)C3=CC=C(C=C3)OC	Benzanilides	192.5911528
Enoxacin|C06979	321.1357688	-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	171.9325206
Enoxacin|C06979	303.1251688	-1	[M+H-H2O]+	IDYZIJYBMGIQMJ-UHFFFAOYSA-N	C15H17FN4O3	CCN1C=C(C(=O)C2=CC(=C(N=C21)N3CCNCC3)F)C(=O)O	Naphthyridine carboxylic acids and derivatives	168.6413415
Enoxacin|C06979	343.1177688	-1	[M+Na]+	IDYZIJYBMGIQMJ-UHFFFAOYSA-N	C15H17FN4O3	CCN1C=C(C(=O)C2=CC(=C(N=C21)N3CCNCC3)F)C(=O)O	Naphthyridine carboxylic acids and derivatives	175.8562678
Enoxacin|C06979	338.1623688	-1	[M+NH4]+	IDYZIJYBMGIQMJ-UHFFFAOYSA-N	C15H17FN4O3	CCN1C=C(C(=O)C2=CC(=C(N=C21)N3CCNCC3)F)C(=O)O	Naphthyridine carboxylic acids and derivatives	174.9807305
Esmolol|C06980	296.1856585	-1	[M+H]+	AQNDDEOPVVGCPG-UHFFFAOYSA-N	C16H25NO4	CC(C)NCC(COC1=CC=C(C=C1)CCC(=O)OC)O	Phenol ethers	173.5239785
Esmolol|C06980	278.1750585	-1	[M+H-H2O]+	AQNDDEOPVVGCPG-UHFFFAOYSA-N	C16H25NO4	CC(C)NCC(COC1=CC=C(C=C1)CCC(=O)OC)O	Phenol ethers	170.510588
Esmolol|C06980	318.1676585	-1	[M+Na]+	AQNDDEOPVVGCPG-UHFFFAOYSA-N	C16H25NO4	CC(C)NCC(COC1=CC=C(C=C1)CCC(=O)OC)O	Phenol ethers	177.1115445
Esmolol|C06980	313.2122585	-1	[M+NH4]+	AQNDDEOPVVGCPG-UHFFFAOYSA-N	C16H25NO4	CC(C)NCC(COC1=CC=C(C=C1)CCC(=O)OC)O	Phenol ethers	176.3115142
Estazolam|C06981	295.0745241	-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	166.5461457
Estazolam|C06981	277.0639241	-1	[M+H-H2O]+	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	162.8485859
Estazolam|C06981	317.0565241	-1	[M+Na]+	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	170.9664219
Estazolam|C06981	312.1011241	-1	[M+NH4]+	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	169.9789104
Ethambutol|C06984	205.1910782	-1	[M+H]+	AEUTYOVWOVBAKS-UWVGGRQHSA-N	C10H24N2O2	CC[C@@H](CO)NCCN[C@@H](CC)CO	1,2-aminoalcohols	151.6542303
Ethambutol|C06984	187.1804782	-1	[M+H-H2O]+	AEUTYOVWOVBAKS-UWVGGRQHSA-N	C10H24N2O2	CC[C@@H](CO)NCCN[C@@H](CC)CO	1,2-aminoalcohols	148.2213589
Ethambutol|C06984	227.1730782	-1	[M+Na]+	AEUTYOVWOVBAKS-UWVGGRQHSA-N	C10H24N2O2	CC[C@@H](CO)NCCN[C@@H](CC)CO	1,2-aminoalcohols	155.7583635
Ethambutol|C06984	222.2176782	-1	[M+NH4]+	AEUTYOVWOVBAKS-UWVGGRQHSA-N	C10H24N2O2	CC[C@@H](CO)NCCN[C@@H](CC)CO	1,2-aminoalcohols	154.8414585
Spirodilactone|C06986	205.0495588	-1	[M+H]+	ZKEVGLUAKGKGMO-UHFFFAOYSA-N	C11H8O4	C1CC2(C3=CC=CC=C3C(=O)O2)OC1=O	Benzofuranones	144.2609069
Spirodilactone|C06986	187.0389588	-1	[M+H-H2O]+	ZKEVGLUAKGKGMO-UHFFFAOYSA-N	C11H8O4	C1CC2(C3=CC=CC=C3C(=O)O2)OC1=O	Benzofuranones	139.932099
Spirodilactone|C06986	227.0315588	-1	[M+Na]+	ZKEVGLUAKGKGMO-UHFFFAOYSA-N	C11H8O4	C1CC2(C3=CC=CC=C3C(=O)O2)OC1=O	Benzofuranones	149.4554471
Spirodilactone|C06986	222.0761588	-1	[M+NH4]+	ZKEVGLUAKGKGMO-UHFFFAOYSA-N	C11H8O4	C1CC2(C3=CC=CC=C3C(=O)O2)OC1=O	Benzofuranones	148.2930459
beta-1,2,3,4,5,6-Hexachlorocyclohexane|C06988	288.8673663	-1	[M+H]+	JLYXXMFPNIAWKQ-UHFFFAOYSA-N	C6H6Cl6	C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl	Cyclohexyl halides	150.2201593
beta-1,2,3,4,5,6-Hexachlorocyclohexane|C06988	270.8567663	-1	[M+H-H2O]+	JLYXXMFPNIAWKQ-UHFFFAOYSA-N	C6H6Cl6	C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl	Cyclohexyl halides	146.8283782
beta-1,2,3,4,5,6-Hexachlorocyclohexane|C06988	310.8493663	-1	[M+Na]+	JLYXXMFPNIAWKQ-UHFFFAOYSA-N	C6H6Cl6	C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl	Cyclohexyl halides	154.2673567
beta-1,2,3,4,5,6-Hexachlorocyclohexane|C06988	305.8939663	-1	[M+NH4]+	JLYXXMFPNIAWKQ-UHFFFAOYSA-N	C6H6Cl6	C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl	Cyclohexyl halides	153.3639313
delta-3,4,5,6-Tetrachlorocyclohexene|C06989	218.929661	-1	[M+H]+	CHTOKGBXCBVHQO-UHFFFAOYSA-N	C6H6Cl4	C1=CC(C(C(C1Cl)Cl)Cl)Cl	Organochlorides	141.288724
delta-3,4,5,6-Tetrachlorocyclohexene|C06989	200.919061	-1	[M+H-H2O]+	CHTOKGBXCBVHQO-UHFFFAOYSA-N	C6H6Cl4	C1=CC(C(C(C1Cl)Cl)Cl)Cl	Organochlorides	137.2813864
delta-3,4,5,6-Tetrachlorocyclohexene|C06989	240.911661	-1	[M+Na]+	CHTOKGBXCBVHQO-UHFFFAOYSA-N	C6H6Cl4	C1=CC(C(C(C1Cl)Cl)Cl)Cl	Organochlorides	146.0898812
delta-3,4,5,6-Tetrachlorocyclohexene|C06989	235.956261	-1	[M+NH4]+	CHTOKGBXCBVHQO-UHFFFAOYSA-N	C6H6Cl4	C1=CC(C(C(C1Cl)Cl)Cl)Cl	Organochlorides	145.0162519
Chlorobenzene|C06990	113.0152779	-1	[M+H]+	MVPPADPHJFYWMZ-UHFFFAOYSA-N	C6H5Cl	C1=CC=C(C=C1)Cl	Chlorobenzenes	120.0780606
Chlorobenzene|C06990	95.0046779	-1	[M+H-H2O]+	MVPPADPHJFYWMZ-UHFFFAOYSA-N	C6H5Cl	C1=CC=C(C=C1)Cl	Chlorobenzenes	115.0186164
Chlorobenzene|C06990	134.9972779	-1	[M+Na]+	MVPPADPHJFYWMZ-UHFFFAOYSA-N	C6H5Cl	C1=CC=C(C=C1)Cl	Chlorobenzenes	126.1721393
Chlorobenzene|C06990	130.0418779	-1	[M+NH4]+	MVPPADPHJFYWMZ-UHFFFAOYSA-N	C6H5Cl	C1=CC=C(C=C1)Cl	Chlorobenzenes	124.8062288
Etodolac|C06991	288.1594437	-1	[M+H]+	NNYBQONXHNTVIJ-UHFFFAOYSA-N	C17H21NO3	CCC1=CC=CC2=C1NC3=C2CCOC3(CC)CC(=O)O	Indolyl carboxylic acids and derivatives	168.4751286
Etodolac|C06991	270.1488437	-1	[M+H-H2O]+	NNYBQONXHNTVIJ-UHFFFAOYSA-N	C17H21NO3	CCC1=CC=CC2=C1NC3=C2CCOC3(CC)CC(=O)O	Indolyl carboxylic acids and derivatives	164.9783566
Etodolac|C06991	310.1414437	-1	[M+Na]+	NNYBQONXHNTVIJ-UHFFFAOYSA-N	C17H21NO3	CCC1=CC=CC2=C1NC3=C2CCOC3(CC)CC(=O)O	Indolyl carboxylic acids and derivatives	172.6519021
Etodolac|C06991	305.1860437	-1	[M+NH4]+	NNYBQONXHNTVIJ-UHFFFAOYSA-N	C17H21NO3	CCC1=CC=CC2=C1NC3=C2CCOC3(CC)CC(=O)O	Indolyl carboxylic acids and derivatives	171.7191297
Fenfluramine|C06996	232.1307843	-1	[M+H]+	DBGIVFWFUFKIQN-UHFFFAOYSA-N	C12H16F3N	CCNC(C)CC1=CC(=CC=C1)C(F)(F)F	Amphetamines and derivatives	152.3040105
Fenfluramine|C06996	214.1201843	-1	[M+H-H2O]+	DBGIVFWFUFKIQN-UHFFFAOYSA-N	C12H16F3N	CCNC(C)CC1=CC(=CC=C1)C(F)(F)F	Amphetamines and derivatives	148.4822468
Fenfluramine|C06996	254.1127843	-1	[M+Na]+	DBGIVFWFUFKIQN-UHFFFAOYSA-N	C12H16F3N	CCNC(C)CC1=CC(=CC=C1)C(F)(F)F	Amphetamines and derivatives	156.878886
Fenfluramine|C06996	249.1573843	-1	[M+NH4]+	DBGIVFWFUFKIQN-UHFFFAOYSA-N	C12H16F3N	CCNC(C)CC1=CC(=CC=C1)C(F)(F)F	Amphetamines and derivatives	155.8562416
Fenoprofen|C06997	243.1015944	-1	[M+H]+	RDJGLLICXDHJDY-UHFFFAOYSA-N	C15H14O3	CC(C1=CC(=CC=C1)OC2=CC=CC=C2)C(=O)O	Diphenylethers	154.828857
Fenoprofen|C06997	225.0909944	-1	[M+H-H2O]+	RDJGLLICXDHJDY-UHFFFAOYSA-N	C15H14O3	CC(C1=CC(=CC=C1)OC2=CC=CC=C2)C(=O)O	Diphenylethers	150.9116368
Fenoprofen|C06997	265.0835944	-1	[M+Na]+	RDJGLLICXDHJDY-UHFFFAOYSA-N	C15H14O3	CC(C1=CC(=CC=C1)OC2=CC=CC=C2)C(=O)O	Diphenylethers	159.518846
Fenoprofen|C06997	260.1281944	-1	[M+NH4]+	RDJGLLICXDHJDY-UHFFFAOYSA-N	C15H14O3	CC(C1=CC(=CC=C1)OC2=CC=CC=C2)C(=O)O	Diphenylethers	158.4703863
Fexofenadine|C06999	502.295209	-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	224.1829859
Fexofenadine|C06999	484.284609	-1	[M+H-H2O]+	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	222.5028824
Fexofenadine|C06999	524.277209	-1	[M+Na]+	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	226.146832
Fexofenadine|C06999	519.321809	-1	[M+NH4]+	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	225.7124546
Flecainide|C07001	415.145112	-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	188.1878678
Flecainide|C07001	397.134512	-1	[M+H-H2O]+	DJBNUMBKLMJRSA-UHFFFAOYSA-N	C17H20F6N2O3	C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)OCC(F)(F)F)OCC(F)(F)F	Benzamides	185.7380266
Flecainide|C07001	437.127112	-1	[M+Na]+	DJBNUMBKLMJRSA-UHFFFAOYSA-N	C17H20F6N2O3	C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)OCC(F)(F)F)OCC(F)(F)F	Benzamides	191.084243
Flecainide|C07001	432.171712	-1	[M+NH4]+	DJBNUMBKLMJRSA-UHFFFAOYSA-N	C17H20F6N2O3	C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)OCC(F)(F)F)OCC(F)(F)F	Benzamides	190.4403321
Fluconazole|C07002	307.1113655	-1	[M+H]+	RFHAOTPXVQNOHP-UHFFFAOYSA-N	C13H12F2N6O	C1=CC(=C(C=C1F)F)C(CN2C=NC=N2)(CN3C=NC=N3)O	Fluorobenzenes	168.8263951
Fluconazole|C07002	289.1007655	-1	[M+H-H2O]+	RFHAOTPXVQNOHP-UHFFFAOYSA-N	C13H12F2N6O	C1=CC(=C(C=C1F)F)C(CN2C=NC=N2)(CN3C=NC=N3)O	Fluorobenzenes	165.3157907
Fluconazole|C07002	329.0933655	-1	[M+Na]+	RFHAOTPXVQNOHP-UHFFFAOYSA-N	C13H12F2N6O	C1=CC(=C(C=C1F)F)C(CN2C=NC=N2)(CN3C=NC=N3)O	Fluorobenzenes	173.0176362
Fluconazole|C07002	324.1379655	-1	[M+NH4]+	RFHAOTPXVQNOHP-UHFFFAOYSA-N	C13H12F2N6O	C1=CC(=C(C=C1F)F)C(CN2C=NC=N2)(CN3C=NC=N3)O	Fluorobenzenes	172.0818337
Fludrocortisone|C07004	381.2072025	-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	191.1969612
Fludrocortisone|C07004	363.1966025	-1	[M+H-H2O]+	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	188.6830799
Fludrocortisone|C07004	403.1892025	-1	[M+Na]+	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	194.1754005
Fludrocortisone|C07004	398.2338025	-1	[M+NH4]+	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	193.5126187
Flunisolide|C07005	435.2177672	-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	202.7758097
Flunisolide|C07005	417.2071672	-1	[M+H-H2O]+	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	200.6223828
Flunisolide|C07005	457.1997672	-1	[M+Na]+	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	205.3158169
Flunisolide|C07005	452.2443672	-1	[M+NH4]+	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	204.7517159
Fluocinolone|C07006	413.1770452	-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	195.4562844
Fluocinolone|C07006	395.1664452	-1	[M+H-H2O]+	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	193.0558802
Fluocinolone|C07006	435.1590452	-1	[M+Na]+	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	198.2948828
Fluocinolone|C07006	430.2036452	-1	[M+NH4]+	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	197.6637497
Fluocinonide|C07007	495.2189101	-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	212.5463731
Fluocinonide|C07007	477.2083101	-1	[M+H-H2O]+	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	210.8090449
Fluocinonide|C07007	517.2009101	-1	[M+Na]+	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	214.5808447
Fluocinonide|C07007	512.2455101	-1	[M+NH4]+	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	214.1304725
Fluphenazine|C07010	438.1821683	-1	[M+H]+	PLDUPXSUYLZYBN-UHFFFAOYSA-N	C22H26F3N3OS	C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO	Phenothiazines	199.2142996
Fluphenazine|C07010	420.1715683	-1	[M+H-H2O]+	PLDUPXSUYLZYBN-UHFFFAOYSA-N	C22H26F3N3OS	C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO	Phenothiazines	197.1302785
Fluphenazine|C07010	460.1641683	-1	[M+Na]+	PLDUPXSUYLZYBN-UHFFFAOYSA-N	C22H26F3N3OS	C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO	Phenothiazines	201.6664738
Fluphenazine|C07010	455.2087683	-1	[M+NH4]+	PLDUPXSUYLZYBN-UHFFFAOYSA-N	C22H26F3N3OS	C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO	Phenothiazines	201.1224715
Flurbiprofen|C07013	245.097258	-1	[M+H]+	SYTBZMRGLBWNTM-UHFFFAOYSA-N	C15H13FO2	CC(C1=CC(=C(C=C1)C2=CC=CC=C2)F)C(=O)O	Biphenyls and derivatives	154.6690155
Flurbiprofen|C07013	227.086658	-1	[M+H-H2O]+	SYTBZMRGLBWNTM-UHFFFAOYSA-N	C15H13FO2	CC(C1=CC(=C(C=C1)C2=CC=CC=C2)F)C(=O)O	Biphenyls and derivatives	150.6333652
Flurbiprofen|C07013	267.079258	-1	[M+Na]+	SYTBZMRGLBWNTM-UHFFFAOYSA-N	C15H13FO2	CC(C1=CC(=C(C=C1)C2=CC=CC=C2)F)C(=O)O	Biphenyls and derivatives	159.5036221
Flurbiprofen|C07013	262.123858	-1	[M+NH4]+	SYTBZMRGLBWNTM-UHFFFAOYSA-N	C15H13FO2	CC(C1=CC(=C(C=C1)C2=CC=CC=C2)F)C(=O)O	Biphenyls and derivatives	158.4225562
Fluvastatin|C07014	412.1918867	-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	203.0558994
Fluvastatin|C07014	394.1812867	-1	[M+H-H2O]+	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	200.5074795
Fluvastatin|C07014	434.1738867	-1	[M+Na]+	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	206.0749221
Fluvastatin|C07014	429.2184867	-1	[M+NH4]+	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	205.4031408
Fosinopril|C07016	564.3084898	-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	229.9403621
Fosinopril|C07016	546.2978898	-1	[M+H-H2O]+	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	228.8101291
Fosinopril|C07016	586.2904898	-1	[M+Na]+	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	231.2385605
Fosinopril|C07016	581.3350898	-1	[M+NH4]+	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	230.953701
Furosemide|C07017	331.0150202	-1	[M+H]+	ZZUFCTLCJUWOSV-UHFFFAOYSA-N	C12H11ClN2O5S	C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl	Aminobenzenesulfonamides	170.0530202
Furosemide|C07017	313.0044202	-1	[M+H-H2O]+	ZZUFCTLCJUWOSV-UHFFFAOYSA-N	C12H11ClN2O5S	C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl	Aminobenzenesulfonamides	166.8539214
Furosemide|C07017	352.9970202	-1	[M+Na]+	ZZUFCTLCJUWOSV-UHFFFAOYSA-N	C12H11ClN2O5S	C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl	Aminobenzenesulfonamides	173.8631001
Furosemide|C07017	348.0416202	-1	[M+NH4]+	ZZUFCTLCJUWOSV-UHFFFAOYSA-N	C12H11ClN2O5S	C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl	Aminobenzenesulfonamides	173.0133077
Gabapentin|C07018	172.1332289	-1	[M+H]+	UGJMXCAKCUNAIE-UHFFFAOYSA-N	C9H17NO2	C1CCC(CC1)(CC(=O)O)CN	Gamma amino acids and derivatives	138.4051881
Gabapentin|C07018	154.1226289	-1	[M+H-H2O]+	UGJMXCAKCUNAIE-UHFFFAOYSA-N	C9H17NO2	C1CCC(CC1)(CC(=O)O)CN	Gamma amino acids and derivatives	134.3049514
Gabapentin|C07018	194.1152289	-1	[M+Na]+	UGJMXCAKCUNAIE-UHFFFAOYSA-N	C9H17NO2	C1CCC(CC1)(CC(=O)O)CN	Gamma amino acids and derivatives	143.3229122
Gabapentin|C07018	189.1598289	-1	[M+NH4]+	UGJMXCAKCUNAIE-UHFFFAOYSA-N	C9H17NO2	C1CCC(CC1)(CC(=O)O)CN	Gamma amino acids and derivatives	142.2227048
Ganciclovir|C07019	256.104054	-1	[M+H]+	IRSCQMHQWWYFCW-UHFFFAOYSA-N	C9H13N5O4	C1=NC2=C(N1COC(CO)CO)NC(=NC2=O)N	Hypoxanthines	155.4133383
Ganciclovir|C07019	238.093454	-1	[M+H-H2O]+	IRSCQMHQWWYFCW-UHFFFAOYSA-N	C9H13N5O4	C1=NC2=C(N1COC(CO)CO)NC(=NC2=O)N	Hypoxanthines	151.8963738
Ganciclovir|C07019	278.086054	-1	[M+Na]+	IRSCQMHQWWYFCW-UHFFFAOYSA-N	C9H13N5O4	C1=NC2=C(N1COC(CO)CO)NC(=NC2=O)N	Hypoxanthines	159.6145982
Ganciclovir|C07019	273.130654	-1	[M+NH4]+	IRSCQMHQWWYFCW-UHFFFAOYSA-N	C9H13N5O4	C1=NC2=C(N1COC(CO)CO)NC(=NC2=O)N	Hypoxanthines	158.6763248
Gemfibrozil|C07020	251.1641947	-1	[M+H]+	HEMJJKBWTPKOJG-UHFFFAOYSA-N	C15H22O3	CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)O	Phenol ethers	159.2268146
Gemfibrozil|C07020	233.1535947	-1	[M+H-H2O]+	HEMJJKBWTPKOJG-UHFFFAOYSA-N	C15H22O3	CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)O	Phenol ethers	155.7513765
Gemfibrozil|C07020	273.1461947	-1	[M+Na]+	HEMJJKBWTPKOJG-UHFFFAOYSA-N	C15H22O3	CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)O	Phenol ethers	163.3802944
Gemfibrozil|C07020	268.1907947	-1	[M+NH4]+	HEMJJKBWTPKOJG-UHFFFAOYSA-N	C15H22O3	CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)O	Phenol ethers	162.4525122
Glyburide|C07022	494.1511199	-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	210.4089735
Glyburide|C07022	476.1405199	-1	[M+H-H2O]+	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	208.6645715
Glyburide|C07022	516.1331199	-1	[M+Na]+	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	212.4474397
Glyburide|C07022	511.1777199	-1	[M+NH4]+	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	211.9966125
Granisetron|C07023	313.2023116	-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	178.9194143
Granisetron|C07023	295.1917116	-1	[M+H-H2O]+	MFWNKCLOYSRHCJ-AGUYFDCRSA-N	C18H24N4O	CN1[C@@H]2CCC[C@H]1CC(C2)NC(=O)C3=NN(C4=CC=CC=C43)C	Indazole-3-carboxamides	175.8333981
Granisetron|C07023	335.1843116	-1	[M+Na]+	MFWNKCLOYSRHCJ-AGUYFDCRSA-N	C18H24N4O	CN1[C@@H]2CCC[C@H]1CC(C2)NC(=O)C3=NN(C4=CC=CC=C43)C	Indazole-3-carboxamides	182.5944476
Granisetron|C07023	330.2289116	-1	[M+NH4]+	MFWNKCLOYSRHCJ-AGUYFDCRSA-N	C18H24N4O	CN1[C@@H]2CCC[C@H]1CC(C2)NC(=O)C3=NN(C4=CC=CC=C43)C	Indazole-3-carboxamides	181.7748123
3'-Keto-3'-deoxy-ATP|C07024	505.9873955	-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	198.7201365
3'-Keto-3'-deoxy-ATP|C07024	487.9767955	-1	[M+H-H2O]+	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	196.850787
3'-Keto-3'-deoxy-ATP|C07024	527.9693955	-1	[M+Na]+	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	200.9078328
3'-Keto-3'-deoxy-ATP|C07024	523.0139955	-1	[M+NH4]+	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	200.4236797
3'-Keto-3'-deoxy-AMP|C07025	346.0547345	-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	174.7981588
3'-Keto-3'-deoxy-AMP|C07025	328.0441345	-1	[M+H-H2O]+	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	171.775849
3'-Keto-3'-deoxy-AMP|C07025	368.0367345	-1	[M+Na]+	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	178.3923352
3'-Keto-3'-deoxy-AMP|C07025	363.0813345	-1	[M+NH4]+	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	177.591222
3'-Amino-3'-deoxy-AMP|C07026	347.086369	-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	176.6588907
3'-Amino-3'-deoxy-AMP|C07026	329.075769	-1	[M+H-H2O]+	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	173.6947732
3'-Amino-3'-deoxy-AMP|C07026	369.068369	-1	[M+Na]+	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	180.1821229
3'-Amino-3'-deoxy-AMP|C07026	364.112969	-1	[M+NH4]+	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	179.3969936
N6,N6,O-Tridemethylpuromycin-5'-phosphate|C07027	510.1496976	-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	212.3031112
N6,N6,O-Tridemethylpuromycin-5'-phosphate|C07027	492.1390976	-1	[M+H-H2O]+	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	210.5475728
N6,N6,O-Tridemethylpuromycin-5'-phosphate|C07027	532.1316976	-1	[M+Na]+	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	214.3536946
N6,N6,O-Tridemethylpuromycin-5'-phosphate|C07027	527.1762976	-1	[M+NH4]+	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	213.9002764
N-Acetyl-N6,N6,O-tridemethylpuromycin-5'-phosphate|C07028	552.1602623	-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	220.8569802
N-Acetyl-N6,N6,O-tridemethylpuromycin-5'-phosphate|C07028	534.1496623	-1	[M+H-H2O]+	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	219.3679074
N-Acetyl-N6,N6,O-tridemethylpuromycin-5'-phosphate|C07028	574.1422623	-1	[M+Na]+	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	222.5841035
N-Acetyl-N6,N6,O-tridemethylpuromycin-5'-phosphate|C07028	569.1868623	-1	[M+NH4]+	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	222.2034259
N-Acetyl-N6,O-didemethylpuromycin-5'-phosphate|C07029	566.1759123	-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	225.0465959
N-Acetyl-N6,O-didemethylpuromycin-5'-phosphate|C07029	548.1653123	-1	[M+H-H2O]+	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	223.6658439
N-Acetyl-N6,O-didemethylpuromycin-5'-phosphate|C07029	588.1579123	-1	[M+Na]+	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	226.6426337
N-Acetyl-N6,O-didemethylpuromycin-5'-phosphate|C07029	583.2025123	-1	[M+NH4]+	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	226.2913962
N-Acetyl-O-demethylpuromycin-5'-phosphate|C07030	580.1915624	-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	228.2186967
N-Acetyl-O-demethylpuromycin-5'-phosphate|C07030	562.1809624	-1	[M+H-H2O]+	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	226.9447836
N-Acetyl-O-demethylpuromycin-5'-phosphate|C07030	602.1735624	-1	[M+Na]+	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	229.685727
N-Acetyl-O-demethylpuromycin-5'-phosphate|C07030	597.2181624	-1	[M+NH4]+	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	229.3634356
N-Acetyl-O-demethylpuromycin|C07031	500.2252319	-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	217.0496093
N-Acetyl-O-demethylpuromycin|C07031	482.2146319	-1	[M+H-H2O]+	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	215.3093898
N-Acetyl-O-demethylpuromycin|C07031	522.2072319	-1	[M+Na]+	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	219.0832824
N-Acetyl-O-demethylpuromycin|C07031	517.2518319	-1	[M+NH4]+	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	218.6335052
N-Acetylpuromycin|C07032	514.240882	-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	221.4305687
N-Acetylpuromycin|C07032	496.230282	-1	[M+H-H2O]+	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	219.7864411
N-Acetylpuromycin|C07032	536.222882	-1	[M+Na]+	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	223.3481769
N-Acetylpuromycin|C07032	531.267482	-1	[M+NH4]+	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	222.9244448
Guanabenz|C07034	231.0199017	-1	[M+H]+	WDZVGELJXXEGPV-YIXHJXPBSA-N	C8H8Cl2N4	C1=CC(=C(C(=C1)Cl)/C=N/N=C(N)N)Cl	Dichlorobenzenes	145.9303787
Guanabenz|C07034	213.0093017	-1	[M+H-H2O]+	WDZVGELJXXEGPV-YIXHJXPBSA-N	C8H8Cl2N4	C1=CC(=C(C(=C1)Cl)/C=N/N=C(N)N)Cl	Dichlorobenzenes	142.0807429
Guanabenz|C07034	253.0019017	-1	[M+Na]+	WDZVGELJXXEGPV-YIXHJXPBSA-N	C8H8Cl2N4	C1=CC(=C(C(=C1)Cl)/C=N/N=C(N)N)Cl	Dichlorobenzenes	150.5386833
Guanabenz|C07034	248.0465017	-1	[M+NH4]+	WDZVGELJXXEGPV-YIXHJXPBSA-N	C8H8Cl2N4	C1=CC(=C(C(=C1)Cl)/C=N/N=C(N)N)Cl	Dichlorobenzenes	149.5085607
Guanadrel|C07035	214.155027	-1	[M+H]+	HPBNRIOWIXYZFK-UHFFFAOYSA-N	C10H19N3O2	C1CCC2(CC1)OCC(O2)CN=C(N)N	Ketals	149.4751857
Guanadrel|C07035	196.144427	-1	[M+H-H2O]+	HPBNRIOWIXYZFK-UHFFFAOYSA-N	C10H19N3O2	C1CCC2(CC1)OCC(O2)CN=C(N)N	Ketals	145.7034319
Guanadrel|C07035	236.137027	-1	[M+Na]+	HPBNRIOWIXYZFK-UHFFFAOYSA-N	C10H19N3O2	C1CCC2(CC1)OCC(O2)CN=C(N)N	Ketals	153.9893424
Guanadrel|C07035	231.181627	-1	[M+NH4]+	HPBNRIOWIXYZFK-UHFFFAOYSA-N	C10H19N3O2	C1CCC2(CC1)OCC(O2)CN=C(N)N	Ketals	152.980356
Guanethidine|C07036	199.1917469	-1	[M+H]+	ACGDKVXYNVEAGU-UHFFFAOYSA-N	C10H22N4	C1CCCN(CCC1)CCN=C(N)N	Guanidines	144.5309445
Guanethidine|C07036	181.1811469	-1	[M+H-H2O]+	ACGDKVXYNVEAGU-UHFFFAOYSA-N	C10H22N4	C1CCCN(CCC1)CCN=C(N)N	Guanidines	140.5450408
Guanethidine|C07036	221.1737469	-1	[M+Na]+	ACGDKVXYNVEAGU-UHFFFAOYSA-N	C10H22N4	C1CCCN(CCC1)CCN=C(N)N	Guanidines	149.307748
Guanethidine|C07036	216.2183469	-1	[M+NH4]+	ACGDKVXYNVEAGU-UHFFFAOYSA-N	C10H22N4	C1CCCN(CCC1)CCN=C(N)N	Guanidines	148.2394358
Guanfacine|C07037	246.0195673	-1	[M+H]+	INJOMKTZOLKMBF-UHFFFAOYSA-N	C9H9Cl2N3O	C1=CC(=C(C(=C1)Cl)CC(=O)N=C(N)N)Cl	Dichlorobenzenes	149.5815812
Guanfacine|C07037	228.0089673	-1	[M+H-H2O]+	INJOMKTZOLKMBF-UHFFFAOYSA-N	C9H9Cl2N3O	C1=CC(=C(C(=C1)Cl)CC(=O)N=C(N)N)Cl	Dichlorobenzenes	145.8588965
Guanfacine|C07037	268.0015673	-1	[M+Na]+	INJOMKTZOLKMBF-UHFFFAOYSA-N	C9H9Cl2N3O	C1=CC(=C(C(=C1)Cl)CC(=O)N=C(N)N)Cl	Dichlorobenzenes	154.0343575
Guanfacine|C07037	263.0461673	-1	[M+NH4]+	INJOMKTZOLKMBF-UHFFFAOYSA-N	C9H9Cl2N3O	C1=CC(=C(C(=C1)Cl)CC(=O)N=C(N)N)Cl	Dichlorobenzenes	153.0393479
Hydralazine|C07040	161.0821963	-1	[M+H]+	RPTUSVTUFVMDQK-UHFFFAOYSA-N	C8H8N4	C1=CC=C2C(=C1)C=NN=C2NN	Phthalazines	135.4808239
Hydralazine|C07040	143.0715963	-1	[M+H-H2O]+	RPTUSVTUFVMDQK-UHFFFAOYSA-N	C8H8N4	C1=CC=C2C(=C1)C=NN=C2NN	Phthalazines	130.8852689
Hydralazine|C07040	183.0641963	-1	[M+Na]+	RPTUSVTUFVMDQK-UHFFFAOYSA-N	C8H8N4	C1=CC=C2C(=C1)C=NN=C2NN	Phthalazines	141.0035574
Hydralazine|C07040	178.1087963	-1	[M+NH4]+	RPTUSVTUFVMDQK-UHFFFAOYSA-N	C8H8N4	C1=CC=C2C(=C1)C=NN=C2NN	Phthalazines	139.7669282
Hydrochlorothiazide|C07041	297.9717755	-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	160.843767
Hydrochlorothiazide|C07041	279.9611755	-1	[M+H-H2O]+	JZUFKLXOESDKRF-UHFFFAOYSA-N	C7H8ClN3O4S2	C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl	1,2,4-benzothiadiazine-1,1-dioxides	157.377353
Hydrochlorothiazide|C07041	319.9537755	-1	[M+Na]+	JZUFKLXOESDKRF-UHFFFAOYSA-N	C7H8ClN3O4S2	C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl	1,2,4-benzothiadiazine-1,1-dioxides	164.9808417
Hydrochlorothiazide|C07041	314.9983755	-1	[M+NH4]+	JZUFKLXOESDKRF-UHFFFAOYSA-N	C7H8ClN3O4S2	C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl	1,2,4-benzothiadiazine-1,1-dioxides	164.0572722
Hydromorphone|C07042	286.1437936	-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	168.2067456
Hydromorphone|C07042	268.1331936	-1	[M+H-H2O]+	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	164.8217651
Hydromorphone|C07042	308.1257936	-1	[M+Na]+	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	172.2470584
Hydromorphone|C07042	303.1703936	-1	[M+NH4]+	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	171.3450485
Hydroxychloroquine|C07043	336.1837403	-1	[M+H]+	XXSMGPRMXLTPCZ-UHFFFAOYSA-N	C18H26ClN3O	CCN(CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl)CCO	4-aminoquinolines	181.1754166
Hydroxychloroquine|C07043	318.1731403	-1	[M+H-H2O]+	XXSMGPRMXLTPCZ-UHFFFAOYSA-N	C18H26ClN3O	CCN(CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl)CCO	4-aminoquinolines	178.3477657
Hydroxychloroquine|C07043	358.1657403	-1	[M+Na]+	XXSMGPRMXLTPCZ-UHFFFAOYSA-N	C18H26ClN3O	CCN(CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl)CCO	4-aminoquinolines	184.5356817
Hydroxychloroquine|C07043	353.2103403	-1	[M+NH4]+	XXSMGPRMXLTPCZ-UHFFFAOYSA-N	C18H26ClN3O	CCN(CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl)CCO	4-aminoquinolines	183.7869431
Hydroxyurea|C07044	77.0345774	-1	[M+H]+	VSNHCAURESNICA-UHFFFAOYSA-N	CH4N2O2	C(=O)(N)NO	Carboximidic acids and derivatives	125.444413
Hydroxyurea|C07044	59.0239774	-1	[M+H-H2O]+	VSNHCAURESNICA-UHFFFAOYSA-N	CH4N2O2	C(=O)(N)NO	Carboximidic acids and derivatives	121.0584592
Hydroxyurea|C07044	99.0165774	-1	[M+Na]+	VSNHCAURESNICA-UHFFFAOYSA-N	CH4N2O2	C(=O)(N)NO	Carboximidic acids and derivatives	130.7223659
Hydroxyurea|C07044	94.0611774	-1	[M+NH4]+	VSNHCAURESNICA-UHFFFAOYSA-N	CH4N2O2	C(=O)(N)NO	Carboximidic acids and derivatives	129.5398602
Hydroxyzine|C07045	375.183406	-1	[M+H]+	ZQDWXGKKHFNSQK-UHFFFAOYSA-N	C21H27ClN2O2	C1CN(CCN1CCOCCO)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl	Diphenylmethanes	189.5310534
Hydroxyzine|C07045	357.172806	-1	[M+H-H2O]+	ZQDWXGKKHFNSQK-UHFFFAOYSA-N	C21H27ClN2O2	C1CN(CCN1CCOCCO)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl	Diphenylmethanes	186.8133582
Hydroxyzine|C07045	397.165406	-1	[M+Na]+	ZQDWXGKKHFNSQK-UHFFFAOYSA-N	C21H27ClN2O2	C1CN(CCN1CCOCCO)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl	Diphenylmethanes	192.7553614
Hydroxyzine|C07045	392.210006	-1	[M+NH4]+	ZQDWXGKKHFNSQK-UHFFFAOYSA-N	C21H27ClN2O2	C1CN(CCN1CCOCCO)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl	Diphenylmethanes	192.0374353
Ifosfamide|C07047	261.0321198	-1	[M+H]+	HOMGKSMUEGBAAB-UHFFFAOYSA-N	C7H15Cl2N2O2P	C1CN(P(=O)(OC1)NCCCl)CCCl	Isofamides	152.4102047
Ifosfamide|C07047	243.0215198	-1	[M+H-H2O]+	HOMGKSMUEGBAAB-UHFFFAOYSA-N	C7H15Cl2N2O2P	C1CN(P(=O)(OC1)NCCCl)CCCl	Isofamides	148.9705752
Ifosfamide|C07047	283.0141198	-1	[M+Na]+	HOMGKSMUEGBAAB-UHFFFAOYSA-N	C7H15Cl2N2O2P	C1CN(P(=O)(OC1)NCCCl)CCCl	Isofamides	156.5173013
Ifosfamide|C07047	278.0587198	-1	[M+NH4]+	HOMGKSMUEGBAAB-UHFFFAOYSA-N	C7H15Cl2N2O2P	C1CN(P(=O)(OC1)NCCCl)CCCl	Isofamides	155.6002318
Imipramine|C07049	281.201249	-1	[M+H]+	BCGWQEUPMDMJNV-UHFFFAOYSA-N	C19H24N2	CN(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31	Dibenzazepines	167.7799475
Imipramine|C07049	263.190649	-1	[M+H-H2O]+	BCGWQEUPMDMJNV-UHFFFAOYSA-N	C19H24N2	CN(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31	Dibenzazepines	164.2050291
Imipramine|C07049	303.183249	-1	[M+Na]+	BCGWQEUPMDMJNV-UHFFFAOYSA-N	C19H24N2	CN(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31	Dibenzazepines	172.0528144
Imipramine|C07049	298.227849	-1	[M+NH4]+	BCGWQEUPMDMJNV-UHFFFAOYSA-N	C19H24N2	CN(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31	Dibenzazepines	171.098313
Indinavir|C07051	614.3701054	-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	247.9286233
Indinavir|C07051	596.3595054	-1	[M+H-H2O]+	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	247.0147028
Indinavir|C07051	636.3521054	-1	[M+Na]+	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	248.9661002
Indinavir|C07051	631.3967054	-1	[M+NH4]+	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	248.7396934
Ipratropium|C07052	333.2298691	-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	184.8237858
Ipratropium|C07052	315.2192691	-1	[M+H-H2O]+	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	182.1496077
Ipratropium|C07052	355.2118691	-1	[M+Na]+	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	187.9976087
Ipratropium|C07052	350.2564691	-1	[M+NH4]+	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	187.2908133
Isoetharine|C07053	240.1594437	-1	[M+H]+	HUYWAWARQUIQLE-UHFFFAOYSA-N	C13H21NO3	CCC(C(C1=CC(=C(C=C1)O)O)O)NC(C)C	Catechols	158.8016591
Isoetharine|C07053	222.1488437	-1	[M+H-H2O]+	HUYWAWARQUIQLE-UHFFFAOYSA-N	C13H21NO3	CCC(C(C1=CC(=C(C=C1)O)O)O)NC(C)C	Catechols	155.173739
Isoetharine|C07053	262.1414437	-1	[M+Na]+	HUYWAWARQUIQLE-UHFFFAOYSA-N	C13H21NO3	CCC(C(C1=CC(=C(C=C1)O)O)O)NC(C)C	Catechols	163.1397089
Isoetharine|C07053	257.1860437	-1	[M+NH4]+	HUYWAWARQUIQLE-UHFFFAOYSA-N	C13H21NO3	CCC(C(C1=CC(=C(C=C1)O)O)O)NC(C)C	Catechols	162.1704705
Isoniazid|C07054	138.0662119	-1	[M+H]+	QRXWMOHMRWLFEY-UHFFFAOYSA-N	C6H7N3O	C1=CN=CC=C1C(=O)NN	Pyridinecarboxylic acids and derivatives	129.6383493
Isoniazid|C07054	120.0556119	-1	[M+H-H2O]+	QRXWMOHMRWLFEY-UHFFFAOYSA-N	C6H7N3O	C1=CN=CC=C1C(=O)NN	Pyridinecarboxylic acids and derivatives	124.963912
Isoniazid|C07054	160.0482119	-1	[M+Na]+	QRXWMOHMRWLFEY-UHFFFAOYSA-N	C6H7N3O	C1=CN=CC=C1C(=O)NN	Pyridinecarboxylic acids and derivatives	135.2591505
Isoniazid|C07054	155.0928119	-1	[M+NH4]+	QRXWMOHMRWLFEY-UHFFFAOYSA-N	C6H7N3O	C1=CN=CC=C1C(=O)NN	Pyridinecarboxylic acids and derivatives	134.0002453
Isopropamide|C07055	354.2665889	-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	187.8735441
Isopropamide|C07055	336.2559889	-1	[M+H-H2O]+	JTPUMZTWMWIVPA-UHFFFAOYSA-O	C23H33N2O	CC(C)[N+](C)(CCC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)N)C(C)C	Diphenylmethanes	185.1784026
Isopropamide|C07055	376.2485889	-1	[M+Na]+	JTPUMZTWMWIVPA-UHFFFAOYSA-O	C23H33N2O	CC(C)[N+](C)(CCC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)N)C(C)C	Diphenylmethanes	191.0772556
Isopropamide|C07055	371.2931889	-1	[M+NH4]+	JTPUMZTWMWIVPA-UHFFFAOYSA-O	C23H33N2O	CC(C)[N+](C)(CCC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)N)C(C)C	Diphenylmethanes	190.3633081
Isoproterenol|C07056	212.1281435	-1	[M+H]+	JWZZKOKVBUJMES-UHFFFAOYSA-N	C11H17NO3	CC(C)NCC(C1=CC(=C(C=C1)O)O)O	Catechols	149.631119
Isoproterenol|C07056	194.1175435	-1	[M+H-H2O]+	JWZZKOKVBUJMES-UHFFFAOYSA-N	C11H17NO3	CC(C)NCC(C1=CC(=C(C=C1)O)O)O	Catechols	145.7934223
Isoproterenol|C07056	234.1101435	-1	[M+Na]+	JWZZKOKVBUJMES-UHFFFAOYSA-N	C11H17NO3	CC(C)NCC(C1=CC(=C(C=C1)O)O)O	Catechols	154.2260116
Isoproterenol|C07056	229.1547435	-1	[M+NH4]+	JWZZKOKVBUJMES-UHFFFAOYSA-N	C11H17NO3	CC(C)NCC(C1=CC(=C(C=C1)O)O)O	Catechols	153.198802
Ketorolac|C07062	256.0968434	-1	[M+H]+	OZWKMVRBQXNZKK-UHFFFAOYSA-N	C15H13NO3	C1CN2C(=CC=C2C(=O)C3=CC=CC=C3)C1C(=O)O	Aryl-phenylketones	159.1941812
Ketorolac|C07062	238.0862434	-1	[M+H-H2O]+	OZWKMVRBQXNZKK-UHFFFAOYSA-N	C15H13NO3	C1CN2C(=CC=C2C(=O)C3=CC=CC=C3)C1C(=O)O	Aryl-phenylketones	155.2104046
Ketorolac|C07062	278.0788434	-1	[M+Na]+	OZWKMVRBQXNZKK-UHFFFAOYSA-N	C15H13NO3	C1CN2C(=CC=C2C(=O)C3=CC=CC=C3)C1C(=O)O	Aryl-phenylketones	163.9652651
Ketorolac|C07062	273.1234434	-1	[M+NH4]+	OZWKMVRBQXNZKK-UHFFFAOYSA-N	C15H13NO3	C1CN2C(=CC=C2C(=O)C3=CC=CC=C3)C1C(=O)O	Aryl-phenylketones	162.8985375
Labetalol|C07063	329.1859928	-1	[M+H]+	SGUAFYQXFOLMHL-UHFFFAOYSA-N	C19H24N2O3	CC(CCC1=CC=CC=C1)NCC(C2=CC(=C(C=C2)O)C(=O)N)O	Salicylamides	182.1043875
Labetalol|C07063	311.1753928	-1	[M+H-H2O]+	SGUAFYQXFOLMHL-UHFFFAOYSA-N	C19H24N2O3	CC(CCC1=CC=CC=C1)NCC(C2=CC(=C(C=C2)O)C(=O)N)O	Salicylamides	178.9759914
Labetalol|C07063	351.1679928	-1	[M+Na]+	SGUAFYQXFOLMHL-UHFFFAOYSA-N	C19H24N2O3	CC(CCC1=CC=CC=C1)NCC(C2=CC(=C(C=C2)O)C(=O)N)O	Salicylamides	185.829633
Labetalol|C07063	346.2125928	-1	[M+NH4]+	SGUAFYQXFOLMHL-UHFFFAOYSA-N	C19H24N2O3	CC(CCC1=CC=CC=C1)NCC(C2=CC(=C(C=C2)O)C(=O)N)O	Salicylamides	184.998823
Lactulose|C07064	343.1235117	-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	177.1176679
Lactulose|C07064	325.1129117	-1	[M+H-H2O]+	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	174.2074014
Lactulose|C07064	365.1055117	-1	[M+Na]+	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	180.5757971
Lactulose|C07064	360.1501117	-1	[M+NH4]+	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	179.8052834
Lamivudine|C07065	230.0594123	-1	[M+H]+	JTEGQNOMFQHVDC-NKWVEPMBSA-N	C8H11N3O3S	C1[C@H](O[C@H](S1)CO)N2C=CC(=NC2=O)N	3'-thia pyrimidine nucleosides	149.5128215
Lamivudine|C07065	212.0488123	-1	[M+H-H2O]+	JTEGQNOMFQHVDC-NKWVEPMBSA-N	C8H11N3O3S	C1[C@H](O[C@H](S1)CO)N2C=CC(=NC2=O)N	3'-thia pyrimidine nucleosides	145.6771958
Lamivudine|C07065	252.0414123	-1	[M+Na]+	JTEGQNOMFQHVDC-NKWVEPMBSA-N	C8H11N3O3S	C1[C@H](O[C@H](S1)CO)N2C=CC(=NC2=O)N	3'-thia pyrimidine nucleosides	154.1038574
Lamivudine|C07065	247.0860123	-1	[M+NH4]+	JTEGQNOMFQHVDC-NKWVEPMBSA-N	C8H11N3O3S	C1[C@H](O[C@H](S1)CO)N2C=CC(=NC2=O)N	3'-thia pyrimidine nucleosides	153.0776437
Levallorphan|C07069	284.2009146	-1	[M+H]+	OZYUPQUCAUTOBP-QXAKKESOSA-N	C19H25NO	C=CCN1CC[C@]23CCCC[C@H]2[C@H]1CC4=C3C=C(C=C4)O	Morphinans	171.2980086
Levallorphan|C07069	266.1903146	-1	[M+H-H2O]+	OZYUPQUCAUTOBP-QXAKKESOSA-N	C19H25NO	C=CCN1CC[C@]23CCCC[C@H]2[C@H]1CC4=C3C=C(C=C4)O	Morphinans	168.0301568
Levallorphan|C07069	306.1829146	-1	[M+Na]+	OZYUPQUCAUTOBP-QXAKKESOSA-N	C19H25NO	C=CCN1CC[C@]23CCCC[C@H]2[C@H]1CC4=C3C=C(C=C4)O	Morphinans	175.1958613
Levallorphan|C07069	301.2275146	-1	[M+NH4]+	OZYUPQUCAUTOBP-QXAKKESOSA-N	C19H25NO	C=CCN1CC[C@]23CCCC[C@H]2[C@H]1CC4=C3C=C(C=C4)O	Morphinans	174.3259162
Levamisole|C07070	205.0794195	-1	[M+H]+	HLFSDGLLUJUHTE-SNVBAGLBSA-N	C11H12N2S	C1CSC2=N[C@H](CN21)C3=CC=CC=C3	Imidazothiazoles	144.4616019
Levamisole|C07070	187.0688195	-1	[M+H-H2O]+	HLFSDGLLUJUHTE-SNVBAGLBSA-N	C11H12N2S	C1CSC2=N[C@H](CN21)C3=CC=CC=C3	Imidazothiazoles	140.2528586
Levamisole|C07070	227.0614195	-1	[M+Na]+	HLFSDGLLUJUHTE-SNVBAGLBSA-N	C11H12N2S	C1CSC2=N[C@H](CN21)C3=CC=CC=C3	Imidazothiazoles	149.5100718
Levamisole|C07070	222.1060195	-1	[M+NH4]+	HLFSDGLLUJUHTE-SNVBAGLBSA-N	C11H12N2S	C1CSC2=N[C@H](CN21)C3=CC=CC=C3	Imidazothiazoles	148.3805519
Losartan|C07072	423.1694872	-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	201.5611351
Losartan|C07072	405.1588872	-1	[M+H-H2O]+	PSIFNNKUMBGKDQ-UHFFFAOYSA-N	C22H23ClN6O	CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CO)Cl	Biphenyls and derivatives	199.1229958
Losartan|C07072	445.1514872	-1	[M+Na]+	PSIFNNKUMBGKDQ-UHFFFAOYSA-N	C22H23ClN6O	CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CO)Cl	Biphenyls and derivatives	204.4441969
Losartan|C07072	440.1960872	-1	[M+NH4]+	PSIFNNKUMBGKDQ-UHFFFAOYSA-N	C22H23ClN6O	CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CO)Cl	Biphenyls and derivatives	203.8031935
Lidocaine|C07073	235.1805135	-1	[M+H]+	NNJVILVZKWQKPM-UHFFFAOYSA-N	C14H22N2O	CCN(CC)CC(=O)NC1=C(C=CC=C1C)C	m-Xylenes	154.5685787
Lidocaine|C07073	217.1699135	-1	[M+H-H2O]+	NNJVILVZKWQKPM-UHFFFAOYSA-N	C14H22N2O	CCN(CC)CC(=O)NC1=C(C=CC=C1C)C	m-Xylenes	150.9052672
Lidocaine|C07073	257.1625135	-1	[M+Na]+	NNJVILVZKWQKPM-UHFFFAOYSA-N	C14H22N2O	CCN(CC)CC(=O)NC1=C(C=CC=C1C)C	m-Xylenes	158.951886
Lidocaine|C07073	252.2071135	-1	[M+NH4]+	NNJVILVZKWQKPM-UHFFFAOYSA-N	C14H22N2O	CCN(CC)CC(=O)NC1=C(C=CC=C1C)C	m-Xylenes	157.9722482
Lovastatin|C07074	405.2635745	-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	202.5363054
Lovastatin|C07074	387.2529745	-1	[M+H-H2O]+	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	200.0861346
Lovastatin|C07074	427.2455745	-1	[M+Na]+	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	205.4385826
Lovastatin|C07074	422.2901745	-1	[M+NH4]+	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	204.7928138
Lomefloxacin|C07078	352.1467481	-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	179.6427421
Lomefloxacin|C07078	334.1361481	-1	[M+H-H2O]+	ZEKZLJVOYLTDKK-UHFFFAOYSA-N	C17H19F2N3O3	CCN1C=C(C(=O)C2=CC(=C(C(=C21)F)N3CCNC(C3)C)F)C(=O)O	Quinoline carboxylic acids	176.621805
Lomefloxacin|C07078	374.1287481	-1	[M+Na]+	ZEKZLJVOYLTDKK-UHFFFAOYSA-N	C17H19F2N3O3	CCN1C=C(C(=O)C2=CC(=C(C(=C21)F)N3CCNC(C3)C)F)C(=O)O	Quinoline carboxylic acids	183.2365349
Lomefloxacin|C07078	369.1733481	-1	[M+NH4]+	ZEKZLJVOYLTDKK-UHFFFAOYSA-N	C17H19F2N3O3	CCN1C=C(C(=O)C2=CC(=C(C(=C21)F)N3CCNC(C3)C)F)C(=O)O	Quinoline carboxylic acids	182.4353831
Lomustine|C07079	234.1004046	-1	[M+H]+	GQYIWUVLTXOXAJ-UHFFFAOYSA-N	C9H16ClN3O2	C1CCC(CC1)NC(=O)N(CCCl)N=O	Nitrosoureas	150.5226954
Lomustine|C07079	216.0898046	-1	[M+H-H2O]+	GQYIWUVLTXOXAJ-UHFFFAOYSA-N	C9H16ClN3O2	C1CCC(CC1)NC(=O)N(CCCl)N=O	Nitrosoureas	147.0342131
Lomustine|C07079	256.0824046	-1	[M+Na]+	GQYIWUVLTXOXAJ-UHFFFAOYSA-N	C9H16ClN3O2	C1CCC(CC1)NC(=O)N(CCCl)N=O	Nitrosoureas	154.6908082
Lomustine|C07079	251.1270046	-1	[M+NH4]+	GQYIWUVLTXOXAJ-UHFFFAOYSA-N	C9H16ClN3O2	C1CCC(CC1)NC(=O)N(CCCl)N=O	Nitrosoureas	153.7598532
Loperamide|C07080	477.2303562	-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	215.3484611
Loperamide|C07080	459.2197562	-1	[M+H-H2O]+	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	213.3205786
Loperamide|C07080	499.2123562	-1	[M+Na]+	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	217.7353136
Loperamide|C07080	494.2569562	-1	[M+NH4]+	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	217.2057261
Styrene|C07083	105.0699003	-1	[M+H]+	PPBRXRYQALVLMV-UHFFFAOYSA-N	C8H8	C=CC1=CC=CC=C1	Styrenes	116.9221087
Styrene|C07083	87.0593003	-1	[M+H-H2O]+	PPBRXRYQALVLMV-UHFFFAOYSA-N	C8H8	C=CC1=CC=CC=C1	Styrenes	111.7777596
Styrene|C07083	127.0519003	-1	[M+Na]+	PPBRXRYQALVLMV-UHFFFAOYSA-N	C8H8	C=CC1=CC=CC=C1	Styrenes	123.1203597
Styrene|C07083	122.0965003	-1	[M+NH4]+	PPBRXRYQALVLMV-UHFFFAOYSA-N	C8H8	C=CC1=CC=CC=C1	Styrenes	121.7309152
Styrene-cis-2,3-dihydrodiol|C07084	139.0753796	-1	[M+H]+	VQKKVCTZENPFCZ-UHFFFAOYSA-N	C8H10O2	C=CC1=CC=CC(C1O)O	1,2-diols	131.2648633
Styrene-cis-2,3-dihydrodiol|C07084	121.0647796	-1	[M+H-H2O]+	VQKKVCTZENPFCZ-UHFFFAOYSA-N	C8H10O2	C=CC1=CC=CC(C1O)O	1,2-diols	126.5647672
Styrene-cis-2,3-dihydrodiol|C07084	161.0573796	-1	[M+Na]+	VQKKVCTZENPFCZ-UHFFFAOYSA-N	C8H10O2	C=CC1=CC=CC(C1O)O	1,2-diols	136.9168225
Styrene-cis-2,3-dihydrodiol|C07084	156.1019796	-1	[M+NH4]+	VQKKVCTZENPFCZ-UHFFFAOYSA-N	C8H10O2	C=CC1=CC=CC(C1O)O	1,2-diols	135.6509088
3-Vinylcatechol|C07085	137.0597296	-1	[M+H]+	PAPAWUGOOGNNAR-UHFFFAOYSA-N	C8H8O2	C=CC1=C(C(=CC=C1)O)O	Catechols	127.2713292
3-Vinylcatechol|C07085	119.0491296	-1	[M+H-H2O]+	PAPAWUGOOGNNAR-UHFFFAOYSA-N	C8H8O2	C=CC1=C(C(=CC=C1)O)O	Catechols	122.4810658
3-Vinylcatechol|C07085	159.0417296	-1	[M+Na]+	PAPAWUGOOGNNAR-UHFFFAOYSA-N	C8H8O2	C=CC1=C(C(=CC=C1)O)O	Catechols	133.0338774
3-Vinylcatechol|C07085	154.0863296	-1	[M+NH4]+	PAPAWUGOOGNNAR-UHFFFAOYSA-N	C8H8O2	C=CC1=C(C(=CC=C1)O)O	Catechols	131.7429838
Phenylacetic acid|C07086	137.0597296	-1	[M+H]+	WLJVXDMOQOGPHL-UHFFFAOYSA-N	C8H8O2	C1=CC=C(C=C1)CC(=O)O	Benzene and substituted derivatives	128.0112148
Phenylacetic acid|C07086	119.0491296	-1	[M+H-H2O]+	WLJVXDMOQOGPHL-UHFFFAOYSA-N	C8H8O2	C1=CC=C(C=C1)CC(=O)O	Benzene and substituted derivatives	123.3308881
Phenylacetic acid|C07086	159.0417296	-1	[M+Na]+	WLJVXDMOQOGPHL-UHFFFAOYSA-N	C8H8O2	C1=CC=C(C=C1)CC(=O)O	Benzene and substituted derivatives	133.6393891
Phenylacetic acid|C07086	154.0863296	-1	[M+NH4]+	WLJVXDMOQOGPHL-UHFFFAOYSA-N	C8H8O2	C1=CC=C(C=C1)CC(=O)O	Benzene and substituted derivatives	132.3788041
2-Hydroxy-6-oxoocta-2,4,7-trienoate|C07087	169.0495588	-1	[M+H]+	BJIODCHLKBGSCT-BZDQXIRASA-N	C8H8O4	C=CC(=O)/C=C/C=C(/C(=O)O)\O	Medium-chain keto acids and derivatives	138.1811163
2-Hydroxy-6-oxoocta-2,4,7-trienoate|C07087	151.0389588	-1	[M+H-H2O]+	BJIODCHLKBGSCT-BZDQXIRASA-N	C8H8O4	C=CC(=O)/C=C/C=C(/C(=O)O)\O	Medium-chain keto acids and derivatives	134.1055273
2-Hydroxy-6-oxoocta-2,4,7-trienoate|C07087	191.0315588	-1	[M+Na]+	BJIODCHLKBGSCT-BZDQXIRASA-N	C8H8O4	C=CC(=O)/C=C/C=C(/C(=O)O)\O	Medium-chain keto acids and derivatives	143.0714799
2-Hydroxy-6-oxoocta-2,4,7-trienoate|C07087	186.0761588	-1	[M+NH4]+	BJIODCHLKBGSCT-BZDQXIRASA-N	C8H8O4	C=CC(=O)/C=C/C=C(/C(=O)O)\O	Medium-chain keto acids and derivatives	141.9771788
4-Chlorophenoxyacetate|C07088	187.0156718	-1	[M+H]+	SODPIMGUZLOIPE-UHFFFAOYSA-N	C8H7ClO3	C1=CC(=CC=C1OCC(=O)O)Cl	Chlorophenoxyacetates	137.4698341
4-Chlorophenoxyacetate|C07088	169.0050718	-1	[M+H-H2O]+	SODPIMGUZLOIPE-UHFFFAOYSA-N	C8H7ClO3	C1=CC(=CC=C1OCC(=O)O)Cl	Chlorophenoxyacetates	133.2959583
4-Chlorophenoxyacetate|C07088	208.9976718	-1	[M+Na]+	SODPIMGUZLOIPE-UHFFFAOYSA-N	C8H7ClO3	C1=CC(=CC=C1OCC(=O)O)Cl	Chlorophenoxyacetates	142.4763161
4-Chlorophenoxyacetate|C07088	204.0422718	-1	[M+NH4]+	SODPIMGUZLOIPE-UHFFFAOYSA-N	C8H7ClO3	C1=CC(=CC=C1OCC(=O)O)Cl	Chlorophenoxyacetates	141.3562079
5-Chloro-2-hydroxymuconic semialdehyde|C07089	176.9949364	-1	[M+H]+	MKQLZCILXXKHEB-XLFBNKDWSA-N	C6H5ClO4	C(=C/C(=O)C(=O)O)\C(=C\O)\Cl	Medium-chain keto acids and derivatives	137.1933409
5-Chloro-2-hydroxymuconic semialdehyde|C07089	158.9843364	-1	[M+H-H2O]+	MKQLZCILXXKHEB-XLFBNKDWSA-N	C6H5ClO4	C(=C/C(=O)C(=O)O)\C(=C\O)\Cl	Medium-chain keto acids and derivatives	133.2620258
5-Chloro-2-hydroxymuconic semialdehyde|C07089	198.9769364	-1	[M+Na]+	MKQLZCILXXKHEB-XLFBNKDWSA-N	C6H5ClO4	C(=C/C(=O)C(=O)O)\C(=C\O)\Cl	Medium-chain keto acids and derivatives	141.9070912
5-Chloro-2-hydroxymuconic semialdehyde|C07089	194.0215364	-1	[M+NH4]+	MKQLZCILXXKHEB-XLFBNKDWSA-N	C6H5ClO4	C(=C/C(=O)C(=O)O)\C(=C\O)\Cl	Medium-chain keto acids and derivatives	140.8526514
Protoanemonin|C07090	97.0284294	-1	[M+H]+	RNYZJZKPGHQTJR-UHFFFAOYSA-N	C5H4O2	C=C1C=CC(=O)O1	Butenolides	118.275993
Protoanemonin|C07090	79.0178294	-1	[M+H-H2O]+	RNYZJZKPGHQTJR-UHFFFAOYSA-N	C5H4O2	C=C1C=CC(=O)O1	Butenolides	113.1291817
Protoanemonin|C07090	119.0104294	-1	[M+Na]+	RNYZJZKPGHQTJR-UHFFFAOYSA-N	C5H4O2	C=C1C=CC(=O)O1	Butenolides	124.4778977
Protoanemonin|C07090	114.0550294	-1	[M+NH4]+	RNYZJZKPGHQTJR-UHFFFAOYSA-N	C5H4O2	C=C1C=CC(=O)O1	Butenolides	123.0875681
cis-Acetylacrylate|C07091	115.0389941	-1	[M+H]+	XGTKSWVCNVUVHG-IHWYPQMZSA-N	C5H6O3	CC(=O)/C=C\C(=O)O	Short-chain keto acids and derivatives	126.1358703
cis-Acetylacrylate|C07091	97.0283941	-1	[M+H-H2O]+	XGTKSWVCNVUVHG-IHWYPQMZSA-N	C5H6O3	CC(=O)/C=C\C(=O)O	Short-chain keto acids and derivatives	121.7871079
cis-Acetylacrylate|C07091	137.0209941	-1	[M+Na]+	XGTKSWVCNVUVHG-IHWYPQMZSA-N	C5H6O3	CC(=O)/C=C\C(=O)O	Short-chain keto acids and derivatives	131.3640649
cis-Acetylacrylate|C07091	132.0655941	-1	[M+NH4]+	XGTKSWVCNVUVHG-IHWYPQMZSA-N	C5H6O3	CC(=O)/C=C\C(=O)O	Short-chain keto acids and derivatives	130.1931917
1,4-Dichlorobenzene|C07092	146.9763055	-1	[M+H]+	OCJBOOLMMGQPQU-UHFFFAOYSA-N	C6H4Cl2	C1=CC(=CC=C1Cl)Cl	Dichlorobenzenes	125.5866624
1,4-Dichlorobenzene|C07092	128.9657055	-1	[M+H-H2O]+	OCJBOOLMMGQPQU-UHFFFAOYSA-N	C6H4Cl2	C1=CC(=CC=C1Cl)Cl	Dichlorobenzenes	120.8334207
1,4-Dichlorobenzene|C07092	168.9583055	-1	[M+Na]+	OCJBOOLMMGQPQU-UHFFFAOYSA-N	C6H4Cl2	C1=CC(=CC=C1Cl)Cl	Dichlorobenzenes	131.3036702
1,4-Dichlorobenzene|C07092	164.0029055	-1	[M+NH4]+	OCJBOOLMMGQPQU-UHFFFAOYSA-N	C6H4Cl2	C1=CC(=CC=C1Cl)Cl	Dichlorobenzenes	130.0230758
3,6-Dichloro-cis-1,2-dihydroxycyclohexa-3,5-diene|C07093	180.9817848	-1	[M+H]+	NPONHQROCKGAME-UHFFFAOYSA-N	C6H6Cl2O2	C1=C(C(C(C(=C1)Cl)O)O)Cl	Chlorohydrins	138.3731246
3,6-Dichloro-cis-1,2-dihydroxycyclohexa-3,5-diene|C07093	162.9711848	-1	[M+H-H2O]+	NPONHQROCKGAME-UHFFFAOYSA-N	C6H6Cl2O2	C1=C(C(C(C(=C1)Cl)O)O)Cl	Chlorohydrins	134.0588477
3,6-Dichloro-cis-1,2-dihydroxycyclohexa-3,5-diene|C07093	202.9637848	-1	[M+Na]+	NPONHQROCKGAME-UHFFFAOYSA-N	C6H6Cl2O2	C1=C(C(C(C(=C1)Cl)O)O)Cl	Chlorohydrins	143.5510015
3,6-Dichloro-cis-1,2-dihydroxycyclohexa-3,5-diene|C07093	198.0083848	-1	[M+NH4]+	NPONHQROCKGAME-UHFFFAOYSA-N	C6H6Cl2O2	C1=C(C(C(C(=C1)Cl)O)O)Cl	Chlorohydrins	142.3922558
3,6-Dichlorocatechol|C07094	178.9661348	-1	[M+H]+	OLCABUKQCUOXNU-UHFFFAOYSA-N	C6H4Cl2O2	C1=CC(=C(C(=C1Cl)O)O)Cl	3-chlorocatechols	133.9262603
3,6-Dichlorocatechol|C07094	160.9555348	-1	[M+H-H2O]+	OLCABUKQCUOXNU-UHFFFAOYSA-N	C6H4Cl2O2	C1=CC(=C(C(=C1Cl)O)O)Cl	3-chlorocatechols	129.5068495
3,6-Dichlorocatechol|C07094	200.9481348	-1	[M+Na]+	OLCABUKQCUOXNU-UHFFFAOYSA-N	C6H4Cl2O2	C1=CC(=C(C(=C1Cl)O)O)Cl	3-chlorocatechols	139.2329406
3,6-Dichlorocatechol|C07094	195.9927348	-1	[M+NH4]+	OLCABUKQCUOXNU-UHFFFAOYSA-N	C6H4Cl2O2	C1=CC(=C(C(=C1Cl)O)O)Cl	3-chlorocatechols	138.0451142
2,5-Dichloro-cis,cis-muconate|C07095	210.955964	-1	[M+H]+	HECLTTZJJYETPR-ZPUQHVIOSA-N	C6H4Cl2O4	C(=C(/Cl)\C(=O)O)\C=C(\Cl)/C(=O)O	Medium-chain fatty acids	141.8001689
2,5-Dichloro-cis,cis-muconate|C07095	192.945364	-1	[M+H-H2O]+	HECLTTZJJYETPR-ZPUQHVIOSA-N	C6H4Cl2O4	C(=C(/Cl)\C(=O)O)\C=C(\Cl)/C(=O)O	Medium-chain fatty acids	138.0748746
2,5-Dichloro-cis,cis-muconate|C07095	232.937964	-1	[M+Na]+	HECLTTZJJYETPR-ZPUQHVIOSA-N	C6H4Cl2O4	C(=C(/Cl)\C(=O)O)\C=C(\Cl)/C(=O)O	Medium-chain fatty acids	146.2604758
2,5-Dichloro-cis,cis-muconate|C07095	227.982564	-1	[M+NH4]+	HECLTTZJJYETPR-ZPUQHVIOSA-N	C6H4Cl2O4	C(=C(/Cl)\C(=O)O)\C=C(\Cl)/C(=O)O	Medium-chain fatty acids	145.2633545
2,6-Dichlorophenol|C07096	162.9712201	-1	[M+H]+	HOLHYSJJBXSLMV-UHFFFAOYSA-N	C6H4Cl2O	C1=CC(=C(C(=C1)Cl)O)Cl	Dichlorobenzenes	129.7043599
2,6-Dichlorophenol|C07096	144.9606201	-1	[M+H-H2O]+	HOLHYSJJBXSLMV-UHFFFAOYSA-N	C6H4Cl2O	C1=CC(=C(C(=C1)Cl)O)Cl	Dichlorobenzenes	125.1034464
2,6-Dichlorophenol|C07096	184.9532201	-1	[M+Na]+	HOLHYSJJBXSLMV-UHFFFAOYSA-N	C6H4Cl2O	C1=CC(=C(C(=C1)Cl)O)Cl	Dichlorobenzenes	135.2339493
2,6-Dichlorophenol|C07096	179.9978201	-1	[M+NH4]+	HOLHYSJJBXSLMV-UHFFFAOYSA-N	C6H4Cl2O	C1=CC(=C(C(=C1)Cl)O)Cl	Dichlorobenzenes	133.9957444
2,6-Dichlorohydroquinone|C07097	178.9661348	-1	[M+H]+	QQAHQUBHRBQWBL-UHFFFAOYSA-N	C6H4Cl2O2	C1=C(C=C(C(=C1Cl)O)Cl)O	1,4-dihydroxy-2-halobenzenoids	133.799389
2,6-Dichlorohydroquinone|C07097	160.9555348	-1	[M+H-H2O]+	QQAHQUBHRBQWBL-UHFFFAOYSA-N	C6H4Cl2O2	C1=C(C=C(C(=C1Cl)O)Cl)O	1,4-dihydroxy-2-halobenzenoids	129.3811047
2,6-Dichlorohydroquinone|C07097	200.9481348	-1	[M+Na]+	QQAHQUBHRBQWBL-UHFFFAOYSA-N	C6H4Cl2O2	C1=C(C=C(C(=C1Cl)O)Cl)O	1,4-dihydroxy-2-halobenzenoids	139.1047092
2,6-Dichlorohydroquinone|C07097	195.9927348	-1	[M+NH4]+	QQAHQUBHRBQWBL-UHFFFAOYSA-N	C6H4Cl2O2	C1=C(C=C(C(=C1Cl)O)Cl)O	1,4-dihydroxy-2-halobenzenoids	137.917188
2,4,6-Trichlorophenol|C07098	196.9322478	-1	[M+H]+	LINPIYWFGCPVIE-UHFFFAOYSA-N	C6H3Cl3O	C1=C(C=C(C(=C1Cl)O)Cl)Cl	P-chlorophenols	134.2895069
2,4,6-Trichlorophenol|C07098	178.9216478	-1	[M+H-H2O]+	LINPIYWFGCPVIE-UHFFFAOYSA-N	C6H3Cl3O	C1=C(C=C(C(=C1Cl)O)Cl)Cl	P-chlorophenols	129.9781914
2,4,6-Trichlorophenol|C07098	218.9142478	-1	[M+Na]+	LINPIYWFGCPVIE-UHFFFAOYSA-N	C6H3Cl3O	C1=C(C=C(C(=C1Cl)O)Cl)Cl	P-chlorophenols	139.4632661
2,4,6-Trichlorophenol|C07098	213.9588478	-1	[M+NH4]+	LINPIYWFGCPVIE-UHFFFAOYSA-N	C6H3Cl3O	C1=C(C=C(C(=C1Cl)O)Cl)Cl	P-chlorophenols	138.3054957
2,3,6-Trichlorohydroquinone|C07099	212.9271624	-1	[M+H]+	ZIIRLFNUZROIBX-UHFFFAOYSA-N	C6H3Cl3O2	C1=C(C(=C(C(=C1Cl)O)Cl)Cl)O	1,4-dihydroxy-2-halobenzenoids	138.3094736
2,3,6-Trichlorohydroquinone|C07099	194.9165624	-1	[M+H-H2O]+	ZIIRLFNUZROIBX-UHFFFAOYSA-N	C6H3Cl3O2	C1=C(C(=C(C(=C1Cl)O)Cl)Cl)O	1,4-dihydroxy-2-halobenzenoids	134.1470839
2,3,6-Trichlorohydroquinone|C07099	234.9091624	-1	[M+Na]+	ZIIRLFNUZROIBX-UHFFFAOYSA-N	C6H3Cl3O2	C1=C(C(=C(C(=C1Cl)O)Cl)Cl)O	1,4-dihydroxy-2-halobenzenoids	143.3003721
2,3,6-Trichlorohydroquinone|C07099	229.9537624	-1	[M+NH4]+	ZIIRLFNUZROIBX-UHFFFAOYSA-N	C6H3Cl3O2	C1=C(C(=C(C(=C1Cl)O)Cl)Cl)O	1,4-dihydroxy-2-halobenzenoids	142.183925
2,4,5-Trichlorophenoxyacetic acid|C07100	254.9377271	-1	[M+H]+	SMYMJHWAQXWPDB-UHFFFAOYSA-N	C8H5Cl3O3	C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)O	Chlorophenoxyacetates	146.6074849
2,4,5-Trichlorophenoxyacetic acid|C07100	236.9271271	-1	[M+H-H2O]+	SMYMJHWAQXWPDB-UHFFFAOYSA-N	C8H5Cl3O3	C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)O	Chlorophenoxyacetates	142.9251964
2,4,5-Trichlorophenoxyacetic acid|C07100	276.9197271	-1	[M+Na]+	SMYMJHWAQXWPDB-UHFFFAOYSA-N	C8H5Cl3O3	C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)O	Chlorophenoxyacetates	151.0105559
2,4,5-Trichlorophenoxyacetic acid|C07100	271.9643271	-1	[M+NH4]+	SMYMJHWAQXWPDB-UHFFFAOYSA-N	C8H5Cl3O3	C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)O	Chlorophenoxyacetates	150.0267886
2,4,5-Trichlorophenol|C07101	196.9322478	-1	[M+H]+	LHJGJYXLEPZJPM-UHFFFAOYSA-N	C6H3Cl3O	C1=C(C(=CC(=C1Cl)Cl)Cl)O	P-chlorophenols	134.3251769
2,4,5-Trichlorophenol|C07101	178.9216478	-1	[M+H-H2O]+	LHJGJYXLEPZJPM-UHFFFAOYSA-N	C6H3Cl3O	C1=C(C(=CC(=C1Cl)Cl)Cl)O	P-chlorophenols	130.0115833
2,4,5-Trichlorophenol|C07101	218.9142478	-1	[M+Na]+	LHJGJYXLEPZJPM-UHFFFAOYSA-N	C6H3Cl3O	C1=C(C(=CC(=C1Cl)Cl)Cl)O	P-chlorophenols	139.5017129
2,4,5-Trichlorophenol|C07101	213.9588478	-1	[M+NH4]+	LHJGJYXLEPZJPM-UHFFFAOYSA-N	C6H3Cl3O	C1=C(C(=CC(=C1Cl)Cl)Cl)O	P-chlorophenols	138.3433169
5-Chloro-1,2,4-trihydroxybenzene|C07102	161.0000217	-1	[M+H]+	RSJCPOVKDYSWAP-UHFFFAOYSA-N	C6H5ClO3	C1=C(C(=CC(=C1O)Cl)O)O	Hydroxyquinols and derivatives	132.6986028
5-Chloro-1,2,4-trihydroxybenzene|C07102	142.9894217	-1	[M+H-H2O]+	RSJCPOVKDYSWAP-UHFFFAOYSA-N	C6H5ClO3	C1=C(C(=CC(=C1O)Cl)O)O	Hydroxyquinols and derivatives	128.1741105
5-Chloro-1,2,4-trihydroxybenzene|C07102	182.9820217	-1	[M+Na]+	RSJCPOVKDYSWAP-UHFFFAOYSA-N	C6H5ClO3	C1=C(C(=CC(=C1O)Cl)O)O	Hydroxyquinols and derivatives	138.1347227
5-Chloro-1,2,4-trihydroxybenzene|C07102	178.0266217	-1	[M+NH4]+	RSJCPOVKDYSWAP-UHFFFAOYSA-N	C6H5ClO3	C1=C(C(=CC(=C1O)Cl)O)O	Hydroxyquinols and derivatives	136.9176062
2-Hydroxy-1,4-benzoquinone|C07103	125.023344	-1	[M+H]+	GPLIMIJPIZGPIF-UHFFFAOYSA-N	C6H4O3	C1=CC(=O)C(=CC1=O)O	P-benzoquinones	126.2330302
2-Hydroxy-1,4-benzoquinone|C07103	107.012744	-1	[M+H-H2O]+	GPLIMIJPIZGPIF-UHFFFAOYSA-N	C6H4O3	C1=CC(=O)C(=CC1=O)O	P-benzoquinones	121.4368872
2-Hydroxy-1,4-benzoquinone|C07103	147.005344	-1	[M+Na]+	GPLIMIJPIZGPIF-UHFFFAOYSA-N	C6H4O3	C1=CC(=O)C(=CC1=O)O	P-benzoquinones	132.003646
2-Hydroxy-1,4-benzoquinone|C07103	142.049944	-1	[M+NH4]+	GPLIMIJPIZGPIF-UHFFFAOYSA-N	C6H4O3	C1=CC(=O)C(=CC1=O)O	P-benzoquinones	130.7108495
Loxapine|C07104	328.12114	-1	[M+H]+	XJGVXQDUIWGIRW-UHFFFAOYSA-N	C18H18ClN3O	CN1CCN(CC1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)Cl	Dibenzoxazepines	174.8152143
Loxapine|C07104	310.11054	-1	[M+H-H2O]+	XJGVXQDUIWGIRW-UHFFFAOYSA-N	C18H18ClN3O	CN1CCN(CC1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)Cl	Dibenzoxazepines	171.5887351
Loxapine|C07104	350.10314	-1	[M+Na]+	XJGVXQDUIWGIRW-UHFFFAOYSA-N	C18H18ClN3O	CN1CCN(CC1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)Cl	Dibenzoxazepines	178.6604857
Loxapine|C07104	345.14774	-1	[M+NH4]+	XJGVXQDUIWGIRW-UHFFFAOYSA-N	C18H18ClN3O	CN1CCN(CC1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)Cl	Dibenzoxazepines	177.8025903
Lys-vasopressin|C07105	1056.439007	-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	306.9842386
Lys-vasopressin|C07105	1038.428407	-1	[M+H-H2O]+	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	307.9158028
Lys-vasopressin|C07105	1078.421007	-1	[M+Na]+	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	305.8044475
Lys-vasopressin|C07105	1073.465607	-1	[M+NH4]+	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	306.0744656
Mafenide|C07106	187.0535986	-1	[M+H]+	TYMRLRRVMHJFTF-UHFFFAOYSA-N	C7H10N2O2S	C1=CC(=CC=C1CN)S(=O)(=O)N	Benzenesulfonamides	140.6453816
Mafenide|C07106	169.0429986	-1	[M+H-H2O]+	TYMRLRRVMHJFTF-UHFFFAOYSA-N	C7H10N2O2S	C1=CC(=CC=C1CN)S(=O)(=O)N	Benzenesulfonamides	136.438269
Mafenide|C07106	209.0355986	-1	[M+Na]+	TYMRLRRVMHJFTF-UHFFFAOYSA-N	C7H10N2O2S	C1=CC(=CC=C1CN)S(=O)(=O)N	Benzenesulfonamides	145.6921596
Mafenide|C07106	204.0801986	-1	[M+NH4]+	TYMRLRRVMHJFTF-UHFFFAOYSA-N	C7H10N2O2S	C1=CC(=CC=C1CN)S(=O)(=O)N	Benzenesulfonamides	144.562994
Maprotiline|C07107	278.1903499	-1	[M+H]+	QSLMDECMDJKHMQ-UHFFFAOYSA-N	C20H23N	CNCCCC12CCC(C3=CC=CC=C31)C4=CC=CC=C24	Anthracenes	168.5922893
Maprotiline|C07107	260.1797499	-1	[M+H-H2O]+	QSLMDECMDJKHMQ-UHFFFAOYSA-N	C20H23N	CNCCCC12CCC(C3=CC=CC=C31)C4=CC=CC=C24	Anthracenes	165.2003241
Maprotiline|C07107	300.1723499	-1	[M+Na]+	QSLMDECMDJKHMQ-UHFFFAOYSA-N	C20H23N	CNCCCC12CCC(C3=CC=CC=C31)C4=CC=CC=C24	Anthracenes	172.6413513
Maprotiline|C07107	295.2169499	-1	[M+NH4]+	QSLMDECMDJKHMQ-UHFFFAOYSA-N	C20H23N	CNCCCC12CCC(C3=CC=CC=C31)C4=CC=CC=C24	Anthracenes	171.7373481
Tamoxifen|C07108	372.2322148	-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	194.8080781
Tamoxifen|C07108	354.2216148	-1	[M+H-H2O]+	NKANXQFJJICGDU-QPLCGJKRSA-N	C26H29NO	CC/C(=C(\C1=CC=CC=C1)/C2=CC=C(C=C2)OCCN(C)C)/C3=CC=CC=C3	Stilbenes	191.8892636
Tamoxifen|C07108	394.2142148	-1	[M+Na]+	NKANXQFJJICGDU-QPLCGJKRSA-N	C26H29NO	CC/C(=C(\C1=CC=CC=C1)/C2=CC=C(C=C2)OCCN(C)C)/C3=CC=CC=C3	Stilbenes	198.2811733
Tamoxifen|C07108	389.2588148	-1	[M+NH4]+	NKANXQFJJICGDU-QPLCGJKRSA-N	C26H29NO	CC/C(=C(\C1=CC=CC=C1)/C2=CC=C(C=C2)OCCN(C)C)/C3=CC=CC=C3	Stilbenes	197.5068482
Ethylbenzene|C07111	107.0855504	-1	[M+H]+	YNQLUTRBYVCPMQ-UHFFFAOYSA-N	C8H10	CCC1=CC=CC=C1	Benzene and substituted derivatives	118.5138835
Ethylbenzene|C07111	89.0749504	-1	[M+H-H2O]+	YNQLUTRBYVCPMQ-UHFFFAOYSA-N	C8H10	CCC1=CC=CC=C1	Benzene and substituted derivatives	113.4341754
Ethylbenzene|C07111	129.0675504	-1	[M+Na]+	YNQLUTRBYVCPMQ-UHFFFAOYSA-N	C8H10	CCC1=CC=CC=C1	Benzene and substituted derivatives	124.6329028
Ethylbenzene|C07111	124.1121504	-1	[M+NH4]+	YNQLUTRBYVCPMQ-UHFFFAOYSA-N	C8H10	CCC1=CC=CC=C1	Benzene and substituted derivatives	123.2613504
1-Phenylethanol|C07112	123.080465	-1	[M+H]+	WAPNOHKVXSQRPX-UHFFFAOYSA-N	C8H10O	CC(C1=CC=CC=C1)O	Benzene and substituted derivatives	125.0094957
1-Phenylethanol|C07112	105.069865	-1	[M+H-H2O]+	WAPNOHKVXSQRPX-UHFFFAOYSA-N	C8H10O	CC(C1=CC=CC=C1)O	Benzene and substituted derivatives	120.1306932
1-Phenylethanol|C07112	145.062465	-1	[M+Na]+	WAPNOHKVXSQRPX-UHFFFAOYSA-N	C8H10O	CC(C1=CC=CC=C1)O	Benzene and substituted derivatives	130.8812703
1-Phenylethanol|C07112	140.107065	-1	[M+NH4]+	WAPNOHKVXSQRPX-UHFFFAOYSA-N	C8H10O	CC(C1=CC=CC=C1)O	Benzene and substituted derivatives	129.5656449
Acetophenone|C07113	121.0648149	-1	[M+H]+	KWOLFJPFCHCOCG-UHFFFAOYSA-N	C8H8O	CC(=O)C1=CC=CC=C1	Alkyl-phenylketones	122.4526851
Acetophenone|C07113	103.0542149	-1	[M+H-H2O]+	KWOLFJPFCHCOCG-UHFFFAOYSA-N	C8H8O	CC(=O)C1=CC=CC=C1	Alkyl-phenylketones	117.5249208
Acetophenone|C07113	143.0468149	-1	[M+Na]+	KWOLFJPFCHCOCG-UHFFFAOYSA-N	C8H8O	CC(=O)C1=CC=CC=C1	Alkyl-phenylketones	128.3846263
Acetophenone|C07113	138.0914149	-1	[M+NH4]+	KWOLFJPFCHCOCG-UHFFFAOYSA-N	C8H8O	CC(=O)C1=CC=CC=C1	Alkyl-phenylketones	127.0553994
3-Oxo-3-phenylpropanoate|C07114	165.0546442	-1	[M+H]+	HXUIDZOMTRMIOE-UHFFFAOYSA-N	C9H8O3	C1=CC=C(C=C1)C(=O)CC(=O)O	Alkyl-phenylketones	134.3101132
3-Oxo-3-phenylpropanoate|C07114	147.0440442	-1	[M+H-H2O]+	HXUIDZOMTRMIOE-UHFFFAOYSA-N	C9H8O3	C1=CC=C(C=C1)C(=O)CC(=O)O	Alkyl-phenylketones	129.8859021
3-Oxo-3-phenylpropanoate|C07114	187.0366442	-1	[M+Na]+	HXUIDZOMTRMIOE-UHFFFAOYSA-N	C9H8O3	C1=CC=C(C=C1)C(=O)CC(=O)O	Alkyl-phenylketones	139.6236194
3-Oxo-3-phenylpropanoate|C07114	182.0812442	-1	[M+NH4]+	HXUIDZOMTRMIOE-UHFFFAOYSA-N	C9H8O3	C1=CC=C(C=C1)C(=O)CC(=O)O	Alkyl-phenylketones	138.4341623
Nitrogen mustard|C07115	156.0341548	-1	[M+H]+	HAWPXGHAZFHHAD-UHFFFAOYSA-N	C5H11Cl2N	CN(CCCl)CCCl	Nitrogen mustard compounds	132.1114032
Nitrogen mustard|C07115	138.0235548	-1	[M+H-H2O]+	HAWPXGHAZFHHAD-UHFFFAOYSA-N	C5H11Cl2N	CN(CCCl)CCCl	Nitrogen mustard compounds	128.2224511
Nitrogen mustard|C07115	178.0161548	-1	[M+Na]+	HAWPXGHAZFHHAD-UHFFFAOYSA-N	C5H11Cl2N	CN(CCCl)CCCl	Nitrogen mustard compounds	136.7755808
Nitrogen mustard|C07115	173.0607548	-1	[M+NH4]+	HAWPXGHAZFHHAD-UHFFFAOYSA-N	C5H11Cl2N	CN(CCCl)CCCl	Nitrogen mustard compounds	135.7321123
Meclizine|C07116	391.1935768	-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	197.1311039
Meclizine|C07116	373.1829768	-1	[M+H-H2O]+	OCJYIGYOJCODJL-UHFFFAOYSA-N	C25H27ClN2	CC1=CC(=CC=C1)CN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl	Diphenylmethanes	194.3942715
Meclizine|C07116	413.1755768	-1	[M+Na]+	OCJYIGYOJCODJL-UHFFFAOYSA-N	C25H27ClN2	CC1=CC(=CC=C1)CN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl	Diphenylmethanes	200.3799986
Meclizine|C07116	408.2201768	-1	[M+NH4]+	OCJYIGYOJCODJL-UHFFFAOYSA-N	C25H27ClN2	CC1=CC(=CC=C1)CN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl	Diphenylmethanes	199.6564111
Meclofenamate|C07117	296.023984	-1	[M+H]+	SBDNJUWAMKYJOX-UHFFFAOYSA-N	C14H11Cl2NO2	CC1=C(C(=C(C=C1)Cl)NC2=CC=CC=C2C(=O)O)Cl	Aminobenzoic acids	160.4146479
Meclofenamate|C07117	278.013384	-1	[M+H-H2O]+	SBDNJUWAMKYJOX-UHFFFAOYSA-N	C14H11Cl2NO2	CC1=C(C(=C(C=C1)Cl)NC2=CC=CC=C2C(=O)O)Cl	Aminobenzoic acids	156.8695875
Meclofenamate|C07117	318.005984	-1	[M+Na]+	SBDNJUWAMKYJOX-UHFFFAOYSA-N	C14H11Cl2NO2	CC1=C(C(=C(C=C1)Cl)NC2=CC=CC=C2C(=O)O)Cl	Aminobenzoic acids	164.6484656
Meclofenamate|C07117	313.050584	-1	[M+NH4]+	SBDNJUWAMKYJOX-UHFFFAOYSA-N	C14H11Cl2NO2	CC1=C(C(=C(C=C1)Cl)NC2=CC=CC=C2C(=O)O)Cl	Aminobenzoic acids	163.7030163
Benzoylacetyl-CoA|C07118	914.1592887	-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	264.854815
Benzoylacetyl-CoA|C07118	896.1486887	-1	[M+H-H2O]+	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	265.3289175
Benzoylacetyl-CoA|C07118	936.1412887	-1	[M+Na]+	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	264.2155125
Benzoylacetyl-CoA|C07118	931.1858887	-1	[M+NH4]+	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	264.3654047
Medroxyprogesterone|C07119	345.2424451	-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	185.8415175
Medroxyprogesterone|C07119	327.2318451	-1	[M+H-H2O]+	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	183.0915583
Medroxyprogesterone|C07119	367.2244451	-1	[M+Na]+	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	189.110906
Medroxyprogesterone|C07119	362.2690451	-1	[M+NH4]+	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	188.3822725
Megestrol|C07120	343.2267951	-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	185.0002954
Megestrol|C07120	325.2161951	-1	[M+H-H2O]+	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	182.1751014
Megestrol|C07120	365.2087951	-1	[M+Na]+	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	188.3610766
Megestrol|C07120	360.2533951	-1	[M+NH4]+	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	187.6118835
Melphalan|C07122	305.0818333	-1	[M+H]+	SGDBTWWWUNNDEQ-LBPRGKRZSA-N	C13H18Cl2N2O2	C1=CC(=CC=C1C[C@@H](C(=O)O)N)N(CCCl)CCCl	Phenylalanine and derivatives	165.3319161
Melphalan|C07122	287.0712333	-1	[M+H-H2O]+	SGDBTWWWUNNDEQ-LBPRGKRZSA-N	C13H18Cl2N2O2	C1=CC(=CC=C1C[C@@H](C(=O)O)N)N(CCCl)CCCl	Phenylalanine and derivatives	162.2522865
Melphalan|C07122	327.0638333	-1	[M+Na]+	SGDBTWWWUNNDEQ-LBPRGKRZSA-N	C13H18Cl2N2O2	C1=CC(=CC=C1C[C@@H](C(=O)O)N)N(CCCl)CCCl	Phenylalanine and derivatives	168.9988554
Melphalan|C07122	322.1084333	-1	[M+NH4]+	SGDBTWWWUNNDEQ-LBPRGKRZSA-N	C13H18Cl2N2O2	C1=CC(=CC=C1C[C@@H](C(=O)O)N)N(CCCl)CCCl	Phenylalanine and derivatives	168.1810742
2-Hydroxy-6-oxo-octa-2,4-dienoate|C07123	171.0652089	-1	[M+H]+	UYUFTVIQTSWWST-QVXLNCAUSA-N	C8H10O4	CCC(=O)/C=C\C=C(/C(=O)O)\O	Medium-chain keto acids and derivatives	139.2283888
2-Hydroxy-6-oxo-octa-2,4-dienoate|C07123	153.0546089	-1	[M+H-H2O]+	UYUFTVIQTSWWST-QVXLNCAUSA-N	C8H10O4	CCC(=O)/C=C\C=C(/C(=O)O)\O	Medium-chain keto acids and derivatives	135.2090393
2-Hydroxy-6-oxo-octa-2,4-dienoate|C07123	193.0472089	-1	[M+Na]+	UYUFTVIQTSWWST-QVXLNCAUSA-N	C8H10O4	CCC(=O)/C=C\C=C(/C(=O)O)\O	Medium-chain keto acids and derivatives	144.0499393
2-Hydroxy-6-oxo-octa-2,4-dienoate|C07123	188.0918089	-1	[M+NH4]+	UYUFTVIQTSWWST-QVXLNCAUSA-N	C8H10O4	CCC(=O)/C=C\C=C(/C(=O)O)\O	Medium-chain keto acids and derivatives	142.971166
Tamsulosin|C07124	409.1791932	-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	199.1961744
Tamsulosin|C07124	391.1685932	-1	[M+H-H2O]+	DRHKJLXJIQTDTD-OAHLLOKOSA-N	C20H28N2O5S	CCOC1=CC=CC=C1OCCN[C@H](C)CC2=CC(=C(C=C2)OC)S(=O)(=O)N	Amphetamines and derivatives	196.6237046
Tamsulosin|C07124	431.1611932	-1	[M+Na]+	DRHKJLXJIQTDTD-OAHLLOKOSA-N	C20H28N2O5S	CCOC1=CC=CC=C1OCCN[C@H](C)CC2=CC(=C(C=C2)OC)S(=O)(=O)N	Amphetamines and derivatives	202.2435876
Tamsulosin|C07124	426.2057932	-1	[M+NH4]+	DRHKJLXJIQTDTD-OAHLLOKOSA-N	C20H28N2O5S	CCOC1=CC=CC=C1OCCN[C@H](C)CC2=CC(=C(C=C2)OC)S(=O)(=O)N	Amphetamines and derivatives	201.5654994
Temazepam|C07125	301.0738554	-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	166.8892714
Temazepam|C07125	283.0632554	-1	[M+H-H2O]+	SEQDDYPDSLOBDC-UHFFFAOYSA-N	C16H13ClN2O2	CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O)C3=CC=CC=C3	1,4-benzodiazepines	163.2029633
Temazepam|C07125	323.0558554	-1	[M+Na]+	SEQDDYPDSLOBDC-UHFFFAOYSA-N	C16H13ClN2O2	CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O)C3=CC=CC=C3	1,4-benzodiazepines	171.2953084
Temazepam|C07125	318.1004554	-1	[M+NH4]+	SEQDDYPDSLOBDC-UHFFFAOYSA-N	C16H13ClN2O2	CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O)C3=CC=CC=C3	1,4-benzodiazepines	170.3110546
Menadiol|C07126	175.0753796	-1	[M+H]+	ZJTLZYDQJHKRMQ-UHFFFAOYSA-N	C11H10O2	CC1=C(C2=CC=CC=C2C(=C1)O)O	Naphthols and derivatives	135.4460294
Menadiol|C07126	157.0647796	-1	[M+H-H2O]+	ZJTLZYDQJHKRMQ-UHFFFAOYSA-N	C11H10O2	CC1=C(C2=CC=CC=C2C(=C1)O)O	Naphthols and derivatives	130.8723296
Menadiol|C07126	197.0573796	-1	[M+Na]+	ZJTLZYDQJHKRMQ-UHFFFAOYSA-N	C11H10O2	CC1=C(C2=CC=CC=C2C(=C1)O)O	Naphthols and derivatives	140.9413438
Menadiol|C07126	192.1019796	-1	[M+NH4]+	ZJTLZYDQJHKRMQ-UHFFFAOYSA-N	C11H10O2	CC1=C(C2=CC=CC=C2C(=C1)O)O	Naphthols and derivatives	139.7109654
Terazosin|C07127	388.1979545	-1	[M+H]+	VCKUSRYTPJJLNI-UHFFFAOYSA-N	C19H25N5O4	COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4CCCO4)N)OC	N-arylpiperazines	191.7414191
Terazosin|C07127	370.1873545	-1	[M+H-H2O]+	VCKUSRYTPJJLNI-UHFFFAOYSA-N	C19H25N5O4	COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4CCCO4)N)OC	N-arylpiperazines	189.2172194
Terazosin|C07127	410.1799545	-1	[M+Na]+	VCKUSRYTPJJLNI-UHFFFAOYSA-N	C19H25N5O4	COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4CCCO4)N)OC	N-arylpiperazines	194.7299046
Terazosin|C07127	405.2245545	-1	[M+NH4]+	VCKUSRYTPJJLNI-UHFFFAOYSA-N	C19H25N5O4	COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4CCCO4)N)OC	N-arylpiperazines	194.0651027
Meperidine|C07128	248.1645291	-1	[M+H]+	XADCESSVHJOZHK-UHFFFAOYSA-N	C15H21NO2	CCOC(=O)C1(CCN(CC1)C)C2=CC=CC=C2	Phenylpiperidines	156.469285
Meperidine|C07128	230.1539291	-1	[M+H-H2O]+	XADCESSVHJOZHK-UHFFFAOYSA-N	C15H21NO2	CCOC(=O)C1(CCN(CC1)C)C2=CC=CC=C2	Phenylpiperidines	152.6600823
Meperidine|C07128	270.1465291	-1	[M+Na]+	XADCESSVHJOZHK-UHFFFAOYSA-N	C15H21NO2	CCOC(=O)C1(CCN(CC1)C)C2=CC=CC=C2	Phenylpiperidines	161.0286336
Meperidine|C07128	265.1911291	-1	[M+NH4]+	XADCESSVHJOZHK-UHFFFAOYSA-N	C15H21NO2	CCOC(=O)C1(CCN(CC1)C)C2=CC=CC=C2	Phenylpiperidines	160.0095065
Terbutaline|C07129	226.1437936	-1	[M+H]+	XWTYSIMOBUGWOL-UHFFFAOYSA-N	C12H19NO3	CC(C)(C)NCC(C1=CC(=CC(=C1)O)O)O	Resorcinols	151.470601
Terbutaline|C07129	208.1331936	-1	[M+H-H2O]+	XWTYSIMOBUGWOL-UHFFFAOYSA-N	C12H19NO3	CC(C)(C)NCC(C1=CC(=CC(=C1)O)O)O	Resorcinols	147.7691868
Terbutaline|C07129	248.1257936	-1	[M+Na]+	XWTYSIMOBUGWOL-UHFFFAOYSA-N	C12H19NO3	CC(C)(C)NCC(C1=CC(=CC(=C1)O)O)O	Resorcinols	155.899075
Terbutaline|C07129	243.1703936	-1	[M+NH4]+	XWTYSIMOBUGWOL-UHFFFAOYSA-N	C12H19NO3	CC(C)(C)NCC(C1=CC(=CC(=C1)O)O)O	Resorcinols	154.9093855
Theophylline|C07130	181.0720256	-1	[M+H]+	ZFXYFBGIUFBOJW-UHFFFAOYSA-N	C7H8N4O2	CN1C2=C(C(=O)N(C1=O)C)NC=N2	Xanthines	137.6937021
Theophylline|C07130	163.0614256	-1	[M+H-H2O]+	ZFXYFBGIUFBOJW-UHFFFAOYSA-N	C7H8N4O2	CN1C2=C(C(=O)N(C1=O)C)NC=N2	Xanthines	133.3653539
Theophylline|C07130	203.0540256	-1	[M+Na]+	ZFXYFBGIUFBOJW-UHFFFAOYSA-N	C7H8N4O2	CN1C2=C(C(=O)N(C1=O)C)NC=N2	Xanthines	142.8891135
Theophylline|C07130	198.0986256	-1	[M+NH4]+	ZFXYFBGIUFBOJW-UHFFFAOYSA-N	C7H8N4O2	CN1C2=C(C(=O)N(C1=O)C)NC=N2	Xanthines	141.7263804
Thiabendazole|C07131	202.0433683	-1	[M+H]+	WJCNZQLZVWNLKY-UHFFFAOYSA-N	C10H7N3S	C1=CC=C2C(=C1)NC(=N2)C3=CSC=N3	Benzimidazoles	143.6244783
Thiabendazole|C07131	184.0327683	-1	[M+H-H2O]+	WJCNZQLZVWNLKY-UHFFFAOYSA-N	C10H7N3S	C1=CC=C2C(=C1)NC(=N2)C3=CSC=N3	Benzimidazoles	139.3505892
Thiabendazole|C07131	224.0253683	-1	[M+Na]+	WJCNZQLZVWNLKY-UHFFFAOYSA-N	C10H7N3S	C1=CC=C2C(=C1)NC(=N2)C3=CSC=N3	Benzimidazoles	148.7524749
Thiabendazole|C07131	219.0699683	-1	[M+NH4]+	WJCNZQLZVWNLKY-UHFFFAOYSA-N	C10H7N3S	C1=CC=C2C(=C1)NC(=N2)C3=CSC=N3	Benzimidazoles	147.6050274
Thiethylperazine|C07132	400.1875902	-1	[M+H]+	XCTYLCDETUVOIP-UHFFFAOYSA-N	C22H29N3S2	CCSC1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCN(CC4)C	Phenothiazines	196.7713024
Thiethylperazine|C07132	382.1769902	-1	[M+H-H2O]+	XCTYLCDETUVOIP-UHFFFAOYSA-N	C22H29N3S2	CCSC1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCN(CC4)C	Phenothiazines	194.460807
Thiethylperazine|C07132	422.1695902	-1	[M+Na]+	XCTYLCDETUVOIP-UHFFFAOYSA-N	C22H29N3S2	CCSC1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCN(CC4)C	Phenothiazines	199.5018568
Thiethylperazine|C07132	417.2141902	-1	[M+NH4]+	XCTYLCDETUVOIP-UHFFFAOYSA-N	C22H29N3S2	CCSC1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCN(CC4)C	Phenothiazines	198.8949174
Ticarcillin|C07139	385.0522784	-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	179.9741429
Ticarcillin|C07139	367.0416784	-1	[M+H-H2O]+	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	177.5463247
Ticarcillin|C07139	407.0342784	-1	[M+Na]+	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	182.844962
Ticarcillin|C07139	402.0788784	-1	[M+NH4]+	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	182.2066872
Ticlopidine|C07140	264.0608482	-1	[M+H]+	PHWBOXQYWZNQIN-UHFFFAOYSA-N	C14H14ClNS	C1CN(CC2=C1SC=C2)CC3=CC=CC=C3Cl	Thienopyridines	156.8066164
Ticlopidine|C07140	246.0502482	-1	[M+H-H2O]+	PHWBOXQYWZNQIN-UHFFFAOYSA-N	C14H14ClNS	C1CN(CC2=C1SC=C2)CC3=CC=CC=C3Cl	Thienopyridines	153.1063842
Ticlopidine|C07140	286.0428482	-1	[M+Na]+	PHWBOXQYWZNQIN-UHFFFAOYSA-N	C14H14ClNS	C1CN(CC2=C1SC=C2)CC3=CC=CC=C3Cl	Thienopyridines	161.2315536
Ticlopidine|C07140	281.0874482	-1	[M+NH4]+	PHWBOXQYWZNQIN-UHFFFAOYSA-N	C14H14ClNS	C1CN(CC2=C1SC=C2)CC3=CC=CC=C3Cl	Thienopyridines	160.2428596
Timolol|C07141	317.1642118	-1	[M+H]+	BLJRIMJGRPQVNF-JTQLQIEISA-N	C13H24N4O3S	CC(C)(C)NC[C@@H](COC1=NSN=C1N2CCOCC2)O	Dialkylarylamines	172.2371416
Timolol|C07141	299.1536118	-1	[M+H-H2O]+	BLJRIMJGRPQVNF-JTQLQIEISA-N	C13H24N4O3S	CC(C)(C)NC[C@@H](COC1=NSN=C1N2CCOCC2)O	Dialkylarylamines	169.3790112
Timolol|C07141	339.1462118	-1	[M+Na]+	BLJRIMJGRPQVNF-JTQLQIEISA-N	C13H24N4O3S	CC(C)(C)NC[C@@H](COC1=NSN=C1N2CCOCC2)O	Dialkylarylamines	175.6340944
Timolol|C07141	334.1908118	-1	[M+NH4]+	BLJRIMJGRPQVNF-JTQLQIEISA-N	C13H24N4O3S	CC(C)(C)NC[C@@H](COC1=NSN=C1N2CCOCC2)O	Dialkylarylamines	174.8771369
Tocainide|C07142	193.1335633	-1	[M+H]+	BUJAGSGYPOAWEI-UHFFFAOYSA-N	C11H16N2O	CC1=C(C(=CC=C1)C)NC(=O)C(C)N	m-Xylenes	144.2710454
Tocainide|C07142	175.1229633	-1	[M+H-H2O]+	BUJAGSGYPOAWEI-UHFFFAOYSA-N	C11H16N2O	CC1=C(C(=CC=C1)C)NC(=O)C(C)N	m-Xylenes	140.2433597
Tocainide|C07142	215.1155633	-1	[M+Na]+	BUJAGSGYPOAWEI-UHFFFAOYSA-N	C11H16N2O	CC1=C(C(=CC=C1)C)NC(=O)C(C)N	m-Xylenes	149.0990494
Tocainide|C07142	210.1601633	-1	[M+NH4]+	BUJAGSGYPOAWEI-UHFFFAOYSA-N	C11H16N2O	CC1=C(C(=CC=C1)C)NC(=O)C(C)N	m-Xylenes	148.0191768
Mesoridazine|C07143	387.1559557	-1	[M+H]+	SLVMESMUVMCQIY-UHFFFAOYSA-N	C21H26N2OS2	CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)C	Phenothiazines	192.5988855
Mesoridazine|C07143	369.1453557	-1	[M+H-H2O]+	SLVMESMUVMCQIY-UHFFFAOYSA-N	C21H26N2OS2	CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)C	Phenothiazines	190.0219598
Mesoridazine|C07143	409.1379557	-1	[M+Na]+	SLVMESMUVMCQIY-UHFFFAOYSA-N	C21H26N2OS2	CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)C	Phenothiazines	195.6531712
Mesoridazine|C07143	404.1825557	-1	[M+NH4]+	SLVMESMUVMCQIY-UHFFFAOYSA-N	C21H26N2OS2	CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)C	Phenothiazines	194.9733979
Metaproterenol|C07144	212.1281435	-1	[M+H]+	LMOINURANNBYCM-UHFFFAOYSA-N	C11H17NO3	CC(C)NCC(C1=CC(=CC(=C1)O)O)O	Resorcinols	149.3511414
Metaproterenol|C07144	194.1175435	-1	[M+H-H2O]+	LMOINURANNBYCM-UHFFFAOYSA-N	C11H17NO3	CC(C)NCC(C1=CC(=CC(=C1)O)O)O	Resorcinols	145.4959517
Metaproterenol|C07144	234.1101435	-1	[M+Na]+	LMOINURANNBYCM-UHFFFAOYSA-N	C11H17NO3	CC(C)NCC(C1=CC(=CC(=C1)O)O)O	Resorcinols	153.9674212
Metaproterenol|C07144	229.1547435	-1	[M+NH4]+	LMOINURANNBYCM-UHFFFAOYSA-N	C11H17NO3	CC(C)NCC(C1=CC(=CC(=C1)O)O)O	Resorcinols	152.9353871
Metaraminol|C07146	168.1019288	-1	[M+H]+	WXFIGDLSSYIKKV-RCOVLWMOSA-N	C9H13NO2	C[C@@H]([C@@H](C1=CC(=CC=C1)O)O)N	Phenylpropanes	138.3147166
Metaraminol|C07146	150.0913288	-1	[M+H-H2O]+	WXFIGDLSSYIKKV-RCOVLWMOSA-N	C9H13NO2	C[C@@H]([C@@H](C1=CC(=CC=C1)O)O)N	Phenylpropanes	133.9392982
Metaraminol|C07146	190.0839288	-1	[M+Na]+	WXFIGDLSSYIKKV-RCOVLWMOSA-N	C9H13NO2	C[C@@H]([C@@H](C1=CC(=CC=C1)O)O)N	Phenylpropanes	143.5682289
Metaraminol|C07146	185.1285288	-1	[M+NH4]+	WXFIGDLSSYIKKV-RCOVLWMOSA-N	C9H13NO2	C[C@@H]([C@@H](C1=CC(=CC=C1)O)O)N	Phenylpropanes	142.3923373
Tolazoline|C07147	161.1073485	-1	[M+H]+	JIVZKJJQOZQXQB-UHFFFAOYSA-N	C10H12N2	C1CN=C(N1)CC2=CC=CC=C2	Benzene and substituted derivatives	134.5258581
Tolazoline|C07147	143.0967485	-1	[M+H-H2O]+	JIVZKJJQOZQXQB-UHFFFAOYSA-N	C10H12N2	C1CN=C(N1)CC2=CC=CC=C2	Benzene and substituted derivatives	129.8602032
Tolazoline|C07147	183.0893485	-1	[M+Na]+	JIVZKJJQOZQXQB-UHFFFAOYSA-N	C10H12N2	C1CN=C(N1)CC2=CC=CC=C2	Benzene and substituted derivatives	140.1348967
Tolazoline|C07147	178.1339485	-1	[M+NH4]+	JIVZKJJQOZQXQB-UHFFFAOYSA-N	C10H12N2	C1CN=C(N1)CC2=CC=CC=C2	Benzene and substituted derivatives	138.8787412
Tolbutamide|C07148	271.1111136	-1	[M+H]+	JLRGJRBPOGGCBT-UHFFFAOYSA-N	C12H18N2O3S	CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C	Benzenesulfonamides	162.4632544
Tolbutamide|C07148	253.1005136	-1	[M+H-H2O]+	JLRGJRBPOGGCBT-UHFFFAOYSA-N	C12H18N2O3S	CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C	Benzenesulfonamides	159.1215422
Tolbutamide|C07148	293.0931136	-1	[M+Na]+	JLRGJRBPOGGCBT-UHFFFAOYSA-N	C12H18N2O3S	CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C	Benzenesulfonamides	166.4510189
Tolbutamide|C07148	288.1377136	-1	[M+NH4]+	JLRGJRBPOGGCBT-UHFFFAOYSA-N	C12H18N2O3S	CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C	Benzenesulfonamides	165.5608303
Tolmetin|C07149	258.1124935	-1	[M+H]+	UPSPUYADGBWSHF-UHFFFAOYSA-N	C15H15NO3	CC1=CC=C(C=C1)C(=O)C2=CC=C(N2C)CC(=O)O	Aryl-phenylketones	159.494354
Tolmetin|C07149	240.1018935	-1	[M+H-H2O]+	UPSPUYADGBWSHF-UHFFFAOYSA-N	C15H15NO3	CC1=CC=C(C=C1)C(=O)C2=CC=C(N2C)CC(=O)O	Aryl-phenylketones	155.5180973
Tolmetin|C07149	280.0944935	-1	[M+Na]+	UPSPUYADGBWSHF-UHFFFAOYSA-N	C15H15NO3	CC1=CC=C(C=C1)C(=O)C2=CC=C(N2C)CC(=O)O	Aryl-phenylketones	164.2567576
Tolmetin|C07149	275.1390935	-1	[M+NH4]+	UPSPUYADGBWSHF-UHFFFAOYSA-N	C15H15NO3	CC1=CC=C(C=C1)C(=O)C2=CC=C(N2C)CC(=O)O	Aryl-phenylketones	163.1919384
Metformin|C07151	130.1087454	-1	[M+H]+	XZWYZXLIPXDOLR-UHFFFAOYSA-N	C4H11N5	CN(C)C(=N)N=C(N)N	Biguanides	132.9353184
Metformin|C07151	112.0981454	-1	[M+H-H2O]+	XZWYZXLIPXDOLR-UHFFFAOYSA-N	C4H11N5	CN(C)C(=N)N=C(N)N	Biguanides	129.0363227
Metformin|C07151	152.0907454	-1	[M+Na]+	XZWYZXLIPXDOLR-UHFFFAOYSA-N	C4H11N5	CN(C)C(=N)N=C(N)N	Biguanides	137.6129399
Metformin|C07151	147.1353454	-1	[M+NH4]+	XZWYZXLIPXDOLR-UHFFFAOYSA-N	C4H11N5	CN(C)C(=N)N=C(N)N	Biguanides	136.5663292
Tramadol|C07153	264.1958292	-1	[M+H]+	TVYLLZQTGLZFBW-ZBFHGGJFSA-N	C16H25NO2	CN(C)C[C@H]1CCCC[C@@]1(C2=CC(=CC=C2)OC)O	Anisoles	163.3072919
Tramadol|C07153	246.1852292	-1	[M+H-H2O]+	TVYLLZQTGLZFBW-ZBFHGGJFSA-N	C16H25NO2	CN(C)C[C@H]1CCCC[C@@]1(C2=CC(=CC=C2)OC)O	Anisoles	159.7100561
Tramadol|C07153	286.1778292	-1	[M+Na]+	TVYLLZQTGLZFBW-ZBFHGGJFSA-N	C16H25NO2	CN(C)C[C@H]1CCCC[C@@]1(C2=CC(=CC=C2)OC)O	Anisoles	167.6081455
Tramadol|C07153	281.2224292	-1	[M+NH4]+	TVYLLZQTGLZFBW-ZBFHGGJFSA-N	C16H25NO2	CN(C)C[C@H]1CCCC[C@@]1(C2=CC(=CC=C2)OC)O	Anisoles	166.6472651
Tranylcypromine|C07155	134.0964494	-1	[M+H]+	AELCINSCMGFISI-YGPZHTELSA-N	C9H11N	C1[C@H](C1C2=CC=CC=C2)N	Aralkylamines	129.4531565
Tranylcypromine|C07155	116.0858494	-1	[M+H-H2O]+	AELCINSCMGFISI-YGPZHTELSA-N	C9H11N	C1[C@H](C1C2=CC=CC=C2)N	Aralkylamines	124.6687029
Tranylcypromine|C07155	156.0784494	-1	[M+Na]+	AELCINSCMGFISI-YGPZHTELSA-N	C9H11N	C1[C@H](C1C2=CC=CC=C2)N	Aralkylamines	135.2087919
Tranylcypromine|C07155	151.1230494	-1	[M+NH4]+	AELCINSCMGFISI-YGPZHTELSA-N	C9H11N	C1[C@H](C1C2=CC=CC=C2)N	Aralkylamines	133.9194397
Trazodone|C07156	372.1585882	-1	[M+H]+	PHLBKPHSAVXXEF-UHFFFAOYSA-N	C19H22ClN5O	C1CN(CCN1CCCN2C(=O)N3C=CC=CC3=N2)C4=CC(=CC=C4)Cl	Phenylpiperazines	185.8504082
Trazodone|C07156	354.1479882	-1	[M+H-H2O]+	PHLBKPHSAVXXEF-UHFFFAOYSA-N	C19H22ClN5O	C1CN(CCN1CCCN2C(=O)N3C=CC=CC3=N2)C4=CC(=CC=C4)Cl	Phenylpiperazines	183.1379844
Trazodone|C07156	394.1405882	-1	[M+Na]+	PHLBKPHSAVXXEF-UHFFFAOYSA-N	C19H22ClN5O	C1CN(CCN1CCCN2C(=O)N3C=CC=CC3=N2)C4=CC(=CC=C4)Cl	Phenylpiperazines	189.0682008
Trazodone|C07156	389.1851882	-1	[M+NH4]+	PHLBKPHSAVXXEF-UHFFFAOYSA-N	C19H22ClN5O	C1CN(CCN1CCCN2C(=O)N3C=CC=CC3=N2)C4=CC(=CC=C4)Cl	Phenylpiperazines	188.3517517
2-Oxo-Delta3-4,5,5-trimethylcyclopentenylacetate|C07159	183.1015944	-1	[M+H]+	UJJNLVMCZZZXFW-UHFFFAOYSA-N	C10H14O3	CC1=CC(=O)C(C1(C)C)CC(=O)O	Monocyclic monoterpenoids	138.9056971
2-Oxo-Delta3-4,5,5-trimethylcyclopentenylacetate|C07159	165.0909944	-1	[M+H-H2O]+	UJJNLVMCZZZXFW-UHFFFAOYSA-N	C10H14O3	CC1=CC(=O)C(C1(C)C)CC(=O)O	Monocyclic monoterpenoids	134.8250183
2-Oxo-Delta3-4,5,5-trimethylcyclopentenylacetate|C07159	205.0835944	-1	[M+Na]+	UJJNLVMCZZZXFW-UHFFFAOYSA-N	C10H14O3	CC1=CC(=O)C(C1(C)C)CC(=O)O	Monocyclic monoterpenoids	143.7993073
2-Oxo-Delta3-4,5,5-trimethylcyclopentenylacetate|C07159	200.1281944	-1	[M+NH4]+	UJJNLVMCZZZXFW-UHFFFAOYSA-N	C10H14O3	CC1=CC(=O)C(C1(C)C)CC(=O)O	Monocyclic monoterpenoids	142.7045578
[(1R)-2,2,3-Trimethyl-5-oxocyclopent-3-enyl]acetyl-CoA|C07160	932.206239	-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	270.5585391
[(1R)-2,2,3-Trimethyl-5-oxocyclopent-3-enyl]acetyl-CoA|C07160	914.195639	-1	[M+H-H2O]+	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	271.1000211
[(1R)-2,2,3-Trimethyl-5-oxocyclopent-3-enyl]acetyl-CoA|C07160	954.188239	-1	[M+Na]+	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	269.8412781
[(1R)-2,2,3-Trimethyl-5-oxocyclopent-3-enyl]acetyl-CoA|C07160	949.232839	-1	[M+NH4]+	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	270.0083336
Methadone|C07163	310.2165647	-1	[M+H]+	USSIQXCVUWKGNF-UHFFFAOYSA-N	C21H27NO	CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2	Diphenylmethanes	175.8986055
Methadone|C07163	292.2059647	-1	[M+H-H2O]+	USSIQXCVUWKGNF-UHFFFAOYSA-N	C21H27NO	CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2	Diphenylmethanes	172.5967961
Methadone|C07163	332.1985647	-1	[M+Na]+	USSIQXCVUWKGNF-UHFFFAOYSA-N	C21H27NO	CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2	Diphenylmethanes	179.8406662
Methadone|C07163	327.2431647	-1	[M+NH4]+	USSIQXCVUWKGNF-UHFFFAOYSA-N	C21H27NO	CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2	Diphenylmethanes	178.9604885
Methamphetamine|C07164	150.1277496	-1	[M+H]+	MYWUZJCMWCOHBA-VIFPVBQESA-N	C10H15N	C[C@@H](CC1=CC=CC=C1)NC	Amphetamines and derivatives	132.9250172
Methamphetamine|C07164	132.1171496	-1	[M+H-H2O]+	MYWUZJCMWCOHBA-VIFPVBQESA-N	C10H15N	C[C@@H](CC1=CC=CC=C1)NC	Amphetamines and derivatives	128.3863085
Methamphetamine|C07164	172.1097496	-1	[M+Na]+	MYWUZJCMWCOHBA-VIFPVBQESA-N	C10H15N	C[C@@H](CC1=CC=CC=C1)NC	Amphetamines and derivatives	138.3795429
Methamphetamine|C07164	167.1543496	-1	[M+NH4]+	MYWUZJCMWCOHBA-VIFPVBQESA-N	C10H15N	C[C@@H](CC1=CC=CC=C1)NC	Amphetamines and derivatives	137.1581765
Triclofos|C07165	228.8985783	-1	[M+H]+	YYQRGCZGSFRBAM-UHFFFAOYSA-N	C2H4Cl3O4P	C(C(Cl)(Cl)Cl)OP(=O)(O)O	Monoalkyl phosphates	140.5972683
Triclofos|C07165	210.8879783	-1	[M+H-H2O]+	YYQRGCZGSFRBAM-UHFFFAOYSA-N	C2H4Cl3O4P	C(C(Cl)(Cl)Cl)OP(=O)(O)O	Monoalkyl phosphates	137.1584807
Triclofos|C07165	250.8805783	-1	[M+Na]+	YYQRGCZGSFRBAM-UHFFFAOYSA-N	C2H4Cl3O4P	C(C(Cl)(Cl)Cl)OP(=O)(O)O	Monoalkyl phosphates	144.7078523
Triclofos|C07165	245.9251783	-1	[M+NH4]+	YYQRGCZGSFRBAM-UHFFFAOYSA-N	C2H4Cl3O4P	C(C(Cl)(Cl)Cl)OP(=O)(O)O	Monoalkyl phosphates	143.7895662
Trientine|C07166	147.1604467	-1	[M+H]+	VILCJCGEZXAXTO-UHFFFAOYSA-N	C6H18N4	C(CNCCNCCN)N	Dialkylamines	132.8018045
Trientine|C07166	129.1498467	-1	[M+H-H2O]+	VILCJCGEZXAXTO-UHFFFAOYSA-N	C6H18N4	C(CNCCNCCN)N	Dialkylamines	129.0205722
Trientine|C07166	169.1424467	-1	[M+Na]+	VILCJCGEZXAXTO-UHFFFAOYSA-N	C6H18N4	C(CNCCNCCN)N	Dialkylamines	137.3348061
Trientine|C07166	164.1870467	-1	[M+NH4]+	VILCJCGEZXAXTO-UHFFFAOYSA-N	C6H18N4	C(CNCCNCCN)N	Dialkylamines	136.3208786
Trifluoperazine|C07168	408.1716036	-1	[M+H]+	ZEWQUBUPAILYHI-UHFFFAOYSA-N	C21H24F3N3S	CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F	Phenothiazines	194.0466654
Trifluoperazine|C07168	390.1610036	-1	[M+H-H2O]+	ZEWQUBUPAILYHI-UHFFFAOYSA-N	C21H24F3N3S	CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F	Phenothiazines	191.6062127
Trifluoperazine|C07168	430.1536036	-1	[M+Na]+	ZEWQUBUPAILYHI-UHFFFAOYSA-N	C21H24F3N3S	CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F	Phenothiazines	196.9332458
Trifluoperazine|C07168	425.1982036	-1	[M+NH4]+	ZEWQUBUPAILYHI-UHFFFAOYSA-N	C21H24F3N3S	CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F	Phenothiazines	196.2913837
Trihexyphenidyl|C07171	302.2478649	-1	[M+H]+	HWHLPVGTWGOCJO-UHFFFAOYSA-N	C20H31NO	C1CCC(CC1)C(CCN2CCCCC2)(C3=CC=CC=C3)O	Aralkylamines	175.8177466
Trihexyphenidyl|C07171	284.2372649	-1	[M+H-H2O]+	HWHLPVGTWGOCJO-UHFFFAOYSA-N	C20H31NO	C1CCC(CC1)C(CCN2CCCCC2)(C3=CC=CC=C3)O	Aralkylamines	172.6449125
Trihexyphenidyl|C07171	324.2298649	-1	[M+Na]+	HWHLPVGTWGOCJO-UHFFFAOYSA-N	C20H31NO	C1CCC(CC1)C(CCN2CCCCC2)(C3=CC=CC=C3)O	Aralkylamines	179.599817
Trihexyphenidyl|C07171	319.2744649	-1	[M+NH4]+	HWHLPVGTWGOCJO-UHFFFAOYSA-N	C20H31NO	C1CCC(CC1)C(CCN2CCCCC2)(C3=CC=CC=C3)O	Aralkylamines	178.7559518
Trimeprazine|C07172	299.1576699	-1	[M+H]+	ZZHLYYDVIOPZBE-UHFFFAOYSA-N	C18H22N2S	CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)CN(C)C	Phenothiazines	169.5474222
Trimeprazine|C07172	281.1470699	-1	[M+H-H2O]+	ZZHLYYDVIOPZBE-UHFFFAOYSA-N	C18H22N2S	CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)CN(C)C	Phenothiazines	166.3374385
Trimeprazine|C07172	321.1396699	-1	[M+Na]+	ZZHLYYDVIOPZBE-UHFFFAOYSA-N	C18H22N2S	CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)CN(C)C	Phenothiazines	173.375087
Trimeprazine|C07172	316.1842699	-1	[M+NH4]+	ZZHLYYDVIOPZBE-UHFFFAOYSA-N	C18H22N2S	CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)CN(C)C	Phenothiazines	172.5209198
Trimethaphan|C07174	366.1760596	-1	[M+H]+	CHQOEHPMXSHGCL-UHFFFAOYSA-N	C22H25N2OS	C1CC2C3C(C[S+]2C1)N(C(=O)N3CC4=CC=CC=C4)CC5=CC=CC=C5	Thienoimidazolidines	187.1450435
Trimethaphan|C07174	348.1654596	-1	[M+H-H2O]+	CHQOEHPMXSHGCL-UHFFFAOYSA-N	C22H25N2OS	C1CC2C3C(C[S+]2C1)N(C(=O)N3CC4=CC=CC=C4)CC5=CC=CC=C5	Thienoimidazolidines	184.6620509
Trimethaphan|C07174	388.1580596	-1	[M+Na]+	CHQOEHPMXSHGCL-UHFFFAOYSA-N	C22H25N2OS	C1CC2C3C(C[S+]2C1)N(C(=O)N3CC4=CC=CC=C4)CC5=CC=CC=C5	Thienoimidazolidines	190.0854335
Trimethaphan|C07174	383.2026596	-1	[M+NH4]+	CHQOEHPMXSHGCL-UHFFFAOYSA-N	C22H25N2OS	C1CC2C3C(C[S+]2C1)N(C(=O)N3CC4=CC=CC=C4)CC5=CC=CC=C5	Thienoimidazolidines	189.4312638
Methdilazine|C07175	297.1420198	-1	[M+H]+	HTMIBDQKFHUPSX-UHFFFAOYSA-N	C18H20N2S	CN1CCC(C1)CN2C3=CC=CC=C3SC4=CC=CC=C42	Phenothiazines	169.5680772
Methdilazine|C07175	279.1314198	-1	[M+H-H2O]+	HTMIBDQKFHUPSX-UHFFFAOYSA-N	C18H20N2S	CN1CCC(C1)CN2C3=CC=CC=C3SC4=CC=CC=C42	Phenothiazines	166.2710393
Methdilazine|C07175	319.1240198	-1	[M+Na]+	HTMIBDQKFHUPSX-UHFFFAOYSA-N	C18H20N2S	CN1CCC(C1)CN2C3=CC=CC=C3SC4=CC=CC=C42	Phenothiazines	173.5009454
Methdilazine|C07175	314.1686198	-1	[M+NH4]+	HTMIBDQKFHUPSX-UHFFFAOYSA-N	C18H20N2S	CN1CCC(C1)CN2C3=CC=CC=C3SC4=CC=CC=C42	Phenothiazines	172.6231648
Methicillin|C07177	381.1115075	-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	183.7822184
Methicillin|C07177	363.1009075	-1	[M+H-H2O]+	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	181.284803
Methicillin|C07177	403.0935075	-1	[M+Na]+	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	186.7379949
Methicillin|C07177	398.1381075	-1	[M+NH4]+	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	186.0805684
Trimethobenzamide|C07178	389.2071222	-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	195.669887
Trimethobenzamide|C07178	371.1965222	-1	[M+H-H2O]+	FEZBIKUBAYAZIU-UHFFFAOYSA-N	C21H28N2O5	CN(C)CCOC1=CC=C(C=C1)CNC(=O)C2=CC(=C(C(=C2)OC)OC)OC	N-benzylbenzamides	193.1166616
Trimethobenzamide|C07178	411.1891222	-1	[M+Na]+	FEZBIKUBAYAZIU-UHFFFAOYSA-N	C21H28N2O5	CN(C)CCOC1=CC=C(C=C1)CNC(=O)C2=CC(=C(C(=C2)OC)OC)OC	N-benzylbenzamides	198.695315
Trimethobenzamide|C07178	406.2337222	-1	[M+NH4]+	FEZBIKUBAYAZIU-UHFFFAOYSA-N	C21H28N2O5	CN(C)CCOC1=CC=C(C=C1)CNC(=O)C2=CC(=C(C(=C2)OC)OC)OC	N-benzylbenzamides	198.0220399
Tripelennamine|C07180	256.1808478	-1	[M+H]+	UFLGIAIHIAPJJC-UHFFFAOYSA-N	C16H21N3	CN(C)CCN(CC1=CC=CC=C1)C2=CC=CC=N2	2-benzylaminopyridines	159.7988242
Tripelennamine|C07180	238.1702478	-1	[M+H-H2O]+	UFLGIAIHIAPJJC-UHFFFAOYSA-N	C16H21N3	CN(C)CCN(CC1=CC=CC=C1)C2=CC=CC=N2	2-benzylaminopyridines	156.0575244
Tripelennamine|C07180	278.1628478	-1	[M+Na]+	UFLGIAIHIAPJJC-UHFFFAOYSA-N	C16H21N3	CN(C)CCN(CC1=CC=CC=C1)C2=CC=CC=N2	2-benzylaminopyridines	164.2748736
Tripelennamine|C07180	273.2074478	-1	[M+NH4]+	UFLGIAIHIAPJJC-UHFFFAOYSA-N	C16H21N3	CN(C)CCN(CC1=CC=CC=C1)C2=CC=CC=N2	2-benzylaminopyridines	163.2745634
Tromethamine|C07182	122.0811933	-1	[M+H]+	LENZDBCJOHFCAS-UHFFFAOYSA-N	C4H11NO3	C(C(CO)(CO)N)O	1,2-aminoalcohols	127.9999472
Tromethamine|C07182	104.0705933	-1	[M+H-H2O]+	LENZDBCJOHFCAS-UHFFFAOYSA-N	C4H11NO3	C(C(CO)(CO)N)O	1,2-aminoalcohols	123.8649411
Tromethamine|C07182	144.0631933	-1	[M+Na]+	LENZDBCJOHFCAS-UHFFFAOYSA-N	C4H11NO3	C(C(CO)(CO)N)O	1,2-aminoalcohols	132.9664589
Tromethamine|C07182	139.1077933	-1	[M+NH4]+	LENZDBCJOHFCAS-UHFFFAOYSA-N	C4H11NO3	C(C(CO)(CO)N)O	1,2-aminoalcohols	131.8546484
Valacyclovir|C07184	361.138581	-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	177.6348115
Valacyclovir|C07184	343.127981	-1	[M+H-H2O]+	ZCDDBUOENGJMLV-QRPNPIFTSA-N	C13H21ClN6O4	CC(C)[C@@H](C(=O)OCCOCN1C=NC2=C1NC(=NC2=O)N)N.Cl	Alpha amino acid esters	174.9466165
Valacyclovir|C07184	383.120581	-1	[M+Na]+	ZCDDBUOENGJMLV-QRPNPIFTSA-N	C13H21ClN6O4	CC(C)[C@@H](C(=O)OCCOCN1C=NC2=C1NC(=NC2=O)N)N.Cl	Alpha amino acid esters	180.8228084
Valacyclovir|C07184	378.165181	-1	[M+NH4]+	ZCDDBUOENGJMLV-QRPNPIFTSA-N	C13H21ClN6O4	CC(C)[C@@H](C(=O)OCCOCN1C=NC2=C1NC(=NC2=O)N)N.Cl	Alpha amino acid esters	180.1130979
Valproic acid|C07185	145.1223299	-1	[M+H]+	NIJJYAXOARWZEE-UHFFFAOYSA-N	C8H16O2	CCCC(CCC)C(=O)O	Methyl-branched fatty acids	136.6524566
Valproic acid|C07185	127.1117299	-1	[M+H-H2O]+	NIJJYAXOARWZEE-UHFFFAOYSA-N	C8H16O2	CCCC(CCC)C(=O)O	Methyl-branched fatty acids	132.569017
Valproic acid|C07185	167.1043299	-1	[M+Na]+	NIJJYAXOARWZEE-UHFFFAOYSA-N	C8H16O2	CCCC(CCC)C(=O)O	Methyl-branched fatty acids	141.5542433
Valproic acid|C07185	162.1489299	-1	[M+NH4]+	NIJJYAXOARWZEE-UHFFFAOYSA-N	C8H16O2	CCCC(CCC)C(=O)O	Methyl-branched fatty acids	140.457192
Venlafaxine|C07187	278.2114793	-1	[M+H]+	PNVNVHUZROJLTJ-UHFFFAOYSA-N	C17H27NO2	CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O	Anisoles	167.885982
Venlafaxine|C07187	260.2008793	-1	[M+H-H2O]+	PNVNVHUZROJLTJ-UHFFFAOYSA-N	C17H27NO2	CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O	Anisoles	164.3970851
Venlafaxine|C07187	300.1934793	-1	[M+Na]+	PNVNVHUZROJLTJ-UHFFFAOYSA-N	C17H27NO2	CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O	Anisoles	172.05464
Venlafaxine|C07187	295.2380793	-1	[M+NH4]+	PNVNVHUZROJLTJ-UHFFFAOYSA-N	C17H27NO2	CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O	Anisoles	171.123554
Verapamil|C07188	455.290458	-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	214.7931733
Verapamil|C07188	437.279858	-1	[M+H-H2O]+	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	212.6846121
Verapamil|C07188	477.272458	-1	[M+Na]+	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	217.2852969
Verapamil|C07188	472.317058	-1	[M+NH4]+	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	216.7313289
2-Hydroxyacetophenone|C07189	137.0597296	-1	[M+H]+	ZWVHTXAYIKBMEE-UHFFFAOYSA-N	C8H8O2	C1=CC=C(C=C1)C(=O)CO	Alkyl-phenylketones	128.3269965
2-Hydroxyacetophenone|C07189	119.0491296	-1	[M+H-H2O]+	ZWVHTXAYIKBMEE-UHFFFAOYSA-N	C8H8O2	C1=CC=C(C=C1)C(=O)CO	Alkyl-phenylketones	123.6317661
2-Hydroxyacetophenone|C07189	159.0417296	-1	[M+Na]+	ZWVHTXAYIKBMEE-UHFFFAOYSA-N	C8H8O2	C1=CC=C(C=C1)C(=O)CO	Alkyl-phenylketones	133.973367
2-Hydroxyacetophenone|C07189	154.0863296	-1	[M+NH4]+	ZWVHTXAYIKBMEE-UHFFFAOYSA-N	C8H8O2	C1=CC=C(C=C1)C(=O)CO	Alkyl-phenylketones	132.7086798
Thiamazole|C07190	115.0324692	-1	[M+H]+	PMRYVIKBURPHAH-UHFFFAOYSA-N	C4H6N2S	CN1C=CNC1=S	Imidazolethiones	123.0744448
Thiamazole|C07190	97.0218692	-1	[M+H-H2O]+	PMRYVIKBURPHAH-UHFFFAOYSA-N	C4H6N2S	CN1C=CNC1=S	Imidazolethiones	118.1978023
Thiamazole|C07190	137.0144692	-1	[M+Na]+	PMRYVIKBURPHAH-UHFFFAOYSA-N	C4H6N2S	CN1C=CNC1=S	Imidazolethiones	128.9448795
Thiamazole|C07190	132.0590692	-1	[M+NH4]+	PMRYVIKBURPHAH-UHFFFAOYSA-N	C4H6N2S	CN1C=CNC1=S	Imidazolethiones	127.6294325
Methotrimeprazine|C07192	329.1682346	-1	[M+H]+	VRQVVMDWGGWHTJ-CQSZACIVSA-N	C19H24N2OS	C[C@@H](CN1C2=CC=CC=C2SC3=C1C=C(C=C3)OC)CN(C)C	Phenothiazines	177.7147712
Methotrimeprazine|C07192	311.1576346	-1	[M+H-H2O]+	VRQVVMDWGGWHTJ-CQSZACIVSA-N	C19H24N2OS	C[C@@H](CN1C2=CC=CC=C2SC3=C1C=C(C=C3)OC)CN(C)C	Phenothiazines	174.7540606
Methotrimeprazine|C07192	351.1502346	-1	[M+Na]+	VRQVVMDWGGWHTJ-CQSZACIVSA-N	C19H24N2OS	C[C@@H](CN1C2=CC=CC=C2SC3=C1C=C(C=C3)OC)CN(C)C	Phenothiazines	181.2385751
Methotrimeprazine|C07192	346.1948346	-1	[M+NH4]+	VRQVVMDWGGWHTJ-CQSZACIVSA-N	C19H24N2OS	C[C@@H](CN1C2=CC=CC=C2SC3=C1C=C(C=C3)OC)CN(C)C	Phenothiazines	180.4528638
Methyldopa anhydrous|C07194	212.091758	-1	[M+H]+	CJCSPKMFHVPWAR-JTQLQIEISA-N	C10H13NO4	C[C@](CC1=CC(=C(C=C1)O)O)(C(=O)O)N	Phenylpropanoic acids	146.7003261
Methyldopa anhydrous|C07194	194.081158	-1	[M+H-H2O]+	CJCSPKMFHVPWAR-JTQLQIEISA-N	C10H13NO4	C[C@](CC1=CC(=C(C=C1)O)O)(C(=O)O)N	Phenylpropanoic acids	142.7478742
Methyldopa anhydrous|C07194	234.073758	-1	[M+Na]+	CJCSPKMFHVPWAR-JTQLQIEISA-N	C10H13NO4	C[C@](CC1=CC(=C(C=C1)O)O)(C(=O)O)N	Phenylpropanoic acids	151.435315
Methyldopa anhydrous|C07194	229.118358	-1	[M+NH4]+	CJCSPKMFHVPWAR-JTQLQIEISA-N	C10H13NO4	C[C@](CC1=CC(=C(C=C1)O)O)(C(=O)O)N	Phenylpropanoic acids	150.3765223
Vidarabine|C07195	286.1146187	-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	165.644444
Vidarabine|C07195	268.1040187	-1	[M+H-H2O]+	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	162.1340954
Vidarabine|C07195	308.0966187	-1	[M+Na]+	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	169.8355369
Vidarabine|C07195	303.1412187	-1	[M+NH4]+	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	168.8997537
Methylphenidate|C07196	234.148879	-1	[M+H]+	DUGOZIWVEXMGBE-UHFFFAOYSA-N	C14H19NO2	COC(=O)C(C1CCCCN1)C2=CC=CC=C2	Aralkylamines	154.6848126
Methylphenidate|C07196	216.138279	-1	[M+H-H2O]+	DUGOZIWVEXMGBE-UHFFFAOYSA-N	C14H19NO2	COC(=O)C(C1CCCCN1)C2=CC=CC=C2	Aralkylamines	150.6200905
Methylphenidate|C07196	256.130879	-1	[M+Na]+	DUGOZIWVEXMGBE-UHFFFAOYSA-N	C14H19NO2	COC(=O)C(C1CCCCN1)C2=CC=CC=C2	Aralkylamines	159.5557291
Methylphenidate|C07196	251.175479	-1	[M+NH4]+	DUGOZIWVEXMGBE-UHFFFAOYSA-N	C14H19NO2	COC(=O)C(C1CCCCN1)C2=CC=CC=C2	Aralkylamines	158.4663998
Methyltestosterone|C07198	303.2318804	-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	177.2862738
Methyltestosterone|C07198	285.2212804	-1	[M+H-H2O]+	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	174.2217822
Methyltestosterone|C07198	325.2138804	-1	[M+Na]+	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	180.9388547
Methyltestosterone|C07198	320.2584804	-1	[M+NH4]+	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	180.1239142
Methysergide|C07199	354.2176273	-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	187.9275121
Methysergide|C07199	336.2070273	-1	[M+H-H2O]+	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	185.1657119
Methysergide|C07199	376.1996273	-1	[M+Na]+	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	191.2077623
Methysergide|C07199	371.2442273	-1	[M+NH4]+	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	190.4770245
Vinblastine|C07201	811.4276799	-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	272.6797034
Vinblastine|C07201	793.4170799	-1	[M+H-H2O]+	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	272.1698212
Vinblastine|C07201	833.4096799	-1	[M+Na]+	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	273.2504476
Vinblastine|C07201	828.4542799	-1	[M+NH4]+	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	273.1267143
Metoprolol|C07202	268.1907439	-1	[M+H]+	IUBSYMUCCVWXPE-UHFFFAOYSA-N	C15H25NO3	CC(C)NCC(COC1=CC=C(C=C1)CCOC)O	Tyrosols and derivatives	166.8733535
Metoprolol|C07202	250.1801439	-1	[M+H-H2O]+	IUBSYMUCCVWXPE-UHFFFAOYSA-N	C15H25NO3	CC(C)NCC(COC1=CC=C(C=C1)CCOC)O	Tyrosols and derivatives	163.6479658
Metoprolol|C07202	290.1727439	-1	[M+Na]+	IUBSYMUCCVWXPE-UHFFFAOYSA-N	C15H25NO3	CC(C)NCC(COC1=CC=C(C=C1)CCOC)O	Tyrosols and derivatives	170.7201796
Metoprolol|C07202	285.2173439	-1	[M+NH4]+	IUBSYMUCCVWXPE-UHFFFAOYSA-N	C15H25NO3	CC(C)NCC(COC1=CC=C(C=C1)CCOC)O	Tyrosols and derivatives	169.861661
Metronidazole|C07203	172.0716912	-1	[M+H]+	VAOCPAMSLUNLGC-UHFFFAOYSA-N	C6H9N3O3	CC1=NC=C(N1CCO)[N+](=O)[O-]	Nitroimidazoles	137.2015452
Metronidazole|C07203	154.0610912	-1	[M+H-H2O]+	VAOCPAMSLUNLGC-UHFFFAOYSA-N	C6H9N3O3	CC1=NC=C(N1CCO)[N+](=O)[O-]	Nitroimidazoles	133.0560184
Metronidazole|C07203	194.0536912	-1	[M+Na]+	VAOCPAMSLUNLGC-UHFFFAOYSA-N	C6H9N3O3	CC1=NC=C(N1CCO)[N+](=O)[O-]	Nitroimidazoles	142.1747258
Metronidazole|C07203	189.0982912	-1	[M+NH4]+	VAOCPAMSLUNLGC-UHFFFAOYSA-N	C6H9N3O3	CC1=NC=C(N1CCO)[N+](=O)[O-]	Nitroimidazoles	141.0620007
Vincristine|C07204	825.4069444	-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	271.0090793
Vincristine|C07204	807.3963444	-1	[M+H-H2O]+	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	270.591827
Vincristine|C07204	847.3889444	-1	[M+Na]+	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	271.4653951
Vincristine|C07204	842.4335444	-1	[M+NH4]+	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	271.3675861
Metyrapone|C07205	227.1179132	-1	[M+H]+	FJLBFSROUSIWMA-UHFFFAOYSA-N	C14H14N2O	CC(C)(C1=CN=CC=C1)C(=O)C2=CN=CC=C2	Aryl alkyl ketones	149.7715396
Metyrapone|C07205	209.1073132	-1	[M+H-H2O]+	FJLBFSROUSIWMA-UHFFFAOYSA-N	C14H14N2O	CC(C)(C1=CN=CC=C1)C(=O)C2=CN=CC=C2	Aryl alkyl ketones	145.4768612
Metyrapone|C07205	249.0999132	-1	[M+Na]+	FJLBFSROUSIWMA-UHFFFAOYSA-N	C14H14N2O	CC(C)(C1=CN=CC=C1)C(=O)C2=CN=CC=C2	Aryl alkyl ketones	154.924251
Metyrapone|C07205	244.1445132	-1	[M+NH4]+	FJLBFSROUSIWMA-UHFFFAOYSA-N	C14H14N2O	CC(C)(C1=CN=CC=C1)C(=O)C2=CN=CC=C2	Aryl alkyl ketones	153.771293
Zafirlukast|C07206	576.216307	-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	236.3704211
Zafirlukast|C07206	558.205707	-1	[M+H-H2O]+	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	234.9529964
Zafirlukast|C07206	598.198307	-1	[M+Na]+	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	238.0156311
Zafirlukast|C07206	593.242907	-1	[M+NH4]+	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	237.652886
Zalcitabine|C07207	212.1029914	-1	[M+H]+	WREGKURFCTUGRC-POYBYMJQSA-N	C9H13N3O3	C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N	Pyrimidine 2',3'-dideoxyribonucleosides	147.8655017
Zalcitabine|C07207	194.0923914	-1	[M+H-H2O]+	WREGKURFCTUGRC-POYBYMJQSA-N	C9H13N3O3	C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N	Pyrimidine 2',3'-dideoxyribonucleosides	143.8209113
Zalcitabine|C07207	234.0849914	-1	[M+Na]+	WREGKURFCTUGRC-POYBYMJQSA-N	C9H13N3O3	C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N	Pyrimidine 2',3'-dideoxyribonucleosides	152.7122897
Zalcitabine|C07207	229.1295914	-1	[M+NH4]+	WREGKURFCTUGRC-POYBYMJQSA-N	C9H13N3O3	C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N	Pyrimidine 2',3'-dideoxyribonucleosides	151.6283591
m-Xylene|C07208	107.0855504	-1	[M+H]+	IVSZLXZYQVIEFR-UHFFFAOYSA-N	C8H10	CC1=CC(=CC=C1)C	m-Xylenes	115.0717702
m-Xylene|C07208	89.0749504	-1	[M+H-H2O]+	IVSZLXZYQVIEFR-UHFFFAOYSA-N	C8H10	CC1=CC(=CC=C1)C	m-Xylenes	109.9778269
m-Xylene|C07208	129.0675504	-1	[M+Na]+	IVSZLXZYQVIEFR-UHFFFAOYSA-N	C8H10	CC1=CC(=CC=C1)C	m-Xylenes	121.2087882
m-Xylene|C07208	124.1121504	-1	[M+NH4]+	IVSZLXZYQVIEFR-UHFFFAOYSA-N	C8H10	CC1=CC(=CC=C1)C	m-Xylenes	119.8331186
3-Methylbenzaldehyde|C07209	121.0648149	-1	[M+H]+	OVWYEQOVUDKZNU-UHFFFAOYSA-N	C8H8O	CC1=CC=CC(=C1)C=O	Benzoyl derivatives	122.1829822
3-Methylbenzaldehyde|C07209	103.0542149	-1	[M+H-H2O]+	OVWYEQOVUDKZNU-UHFFFAOYSA-N	C8H8O	CC1=CC=CC(=C1)C=O	Benzoyl derivatives	117.2937026
3-Methylbenzaldehyde|C07209	143.0468149	-1	[M+Na]+	OVWYEQOVUDKZNU-UHFFFAOYSA-N	C8H8O	CC1=CC=CC(=C1)C=O	Benzoyl derivatives	128.0679644
3-Methylbenzaldehyde|C07209	138.0914149	-1	[M+NH4]+	OVWYEQOVUDKZNU-UHFFFAOYSA-N	C8H8O	CC1=CC=CC(=C1)C=O	Benzoyl derivatives	126.7493216
Zidovudine|C07210	268.104054	-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	158.1089888
Zidovudine|C07210	250.093454	-1	[M+H-H2O]+	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	154.5326039
Zidovudine|C07210	290.086054	-1	[M+Na]+	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	162.3819501
Zidovudine|C07210	285.130654	-1	[M+NH4]+	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	161.427592
m-Methylbenzoate|C07211	137.0597296	-1	[M+H]+	GPSDUZXPYCFOSQ-UHFFFAOYSA-N	C8H8O2	CC1=CC=CC(=C1)C(=O)O	Benzoic acids	126.5938408
m-Methylbenzoate|C07211	119.0491296	-1	[M+H-H2O]+	GPSDUZXPYCFOSQ-UHFFFAOYSA-N	C8H8O2	CC1=CC=CC(=C1)C(=O)O	Benzoic acids	121.8676796
m-Methylbenzoate|C07211	159.0417296	-1	[M+Na]+	GPSDUZXPYCFOSQ-UHFFFAOYSA-N	C8H8O2	CC1=CC=CC(=C1)C(=O)O	Benzoic acids	132.2781997
m-Methylbenzoate|C07211	154.0863296	-1	[M+NH4]+	GPSDUZXPYCFOSQ-UHFFFAOYSA-N	C8H8O2	CC1=CC=CC(=C1)C(=O)O	Benzoic acids	131.0049265
o-Xylene|C07212	107.0855504	-1	[M+H]+	CTQNGGLPUBDAKN-UHFFFAOYSA-N	C8H10	CC1=CC=CC=C1C	o-Xylenes	115.6331036
o-Xylene|C07212	89.0749504	-1	[M+H-H2O]+	CTQNGGLPUBDAKN-UHFFFAOYSA-N	C8H10	CC1=CC=CC=C1C	o-Xylenes	110.5450369
o-Xylene|C07212	129.0675504	-1	[M+Na]+	CTQNGGLPUBDAKN-UHFFFAOYSA-N	C8H10	CC1=CC=CC=C1C	o-Xylenes	121.7628012
o-Xylene|C07212	124.1121504	-1	[M+NH4]+	CTQNGGLPUBDAKN-UHFFFAOYSA-N	C8H10	CC1=CC=CC=C1C	o-Xylenes	120.3887959
2-Methylbenzyl alcohol|C07213	123.080465	-1	[M+H]+	XPNGNIFUDRPBFJ-UHFFFAOYSA-N	C8H10O	CC1=CC=CC=C1CO	Benzyl alcohols	123.4932026
2-Methylbenzyl alcohol|C07213	105.069865	-1	[M+H-H2O]+	XPNGNIFUDRPBFJ-UHFFFAOYSA-N	C8H10O	CC1=CC=CC=C1CO	Benzyl alcohols	118.6323883
2-Methylbenzyl alcohol|C07213	145.062465	-1	[M+Na]+	XPNGNIFUDRPBFJ-UHFFFAOYSA-N	C8H10O	CC1=CC=CC=C1CO	Benzyl alcohols	129.3432066
2-Methylbenzyl alcohol|C07213	140.107065	-1	[M+NH4]+	XPNGNIFUDRPBFJ-UHFFFAOYSA-N	C8H10O	CC1=CC=CC=C1CO	Benzyl alcohols	128.0324709
2-Methylbenzaldehyde|C07214	121.0648149	-1	[M+H]+	BTFQKIATRPGRBS-UHFFFAOYSA-N	C8H8O	CC1=CC=CC=C1C=O	Benzoyl derivatives	122.414838
2-Methylbenzaldehyde|C07214	103.0542149	-1	[M+H-H2O]+	BTFQKIATRPGRBS-UHFFFAOYSA-N	C8H8O	CC1=CC=CC=C1C=O	Benzoyl derivatives	117.5246035
2-Methylbenzaldehyde|C07214	143.0468149	-1	[M+Na]+	BTFQKIATRPGRBS-UHFFFAOYSA-N	C8H8O	CC1=CC=CC=C1C=O	Benzoyl derivatives	128.3009551
2-Methylbenzaldehyde|C07214	138.0914149	-1	[M+NH4]+	BTFQKIATRPGRBS-UHFFFAOYSA-N	C8H8O	CC1=CC=CC=C1C=O	Benzoyl derivatives	126.9820594
o-Toluate|C07215	137.0597296	-1	[M+H]+	ZWLPBLYKEWSWPD-UHFFFAOYSA-N	C8H8O2	CC1=CC=CC=C1C(=O)O	Benzoic acids	126.8658576
o-Toluate|C07215	119.0491296	-1	[M+H-H2O]+	ZWLPBLYKEWSWPD-UHFFFAOYSA-N	C8H8O2	CC1=CC=CC=C1C(=O)O	Benzoic acids	122.1435336
o-Toluate|C07215	159.0417296	-1	[M+Na]+	ZWLPBLYKEWSWPD-UHFFFAOYSA-N	C8H8O2	CC1=CC=CC=C1C(=O)O	Benzoic acids	132.5454819
o-Toluate|C07215	154.0863296	-1	[M+NH4]+	ZWLPBLYKEWSWPD-UHFFFAOYSA-N	C8H8O2	CC1=CC=CC=C1C(=O)O	Benzoic acids	131.2732809
3-Methylbenzyl alcohol|C07216	123.080465	-1	[M+H]+	JJCKHVUTVOPLBV-UHFFFAOYSA-N	C8H10O	CC1=CC(=CC=C1)CO	Benzyl alcohols	123.259786
3-Methylbenzyl alcohol|C07216	105.069865	-1	[M+H-H2O]+	JJCKHVUTVOPLBV-UHFFFAOYSA-N	C8H10O	CC1=CC(=CC=C1)CO	Benzyl alcohols	118.4003286
3-Methylbenzyl alcohol|C07216	145.062465	-1	[M+Na]+	JJCKHVUTVOPLBV-UHFFFAOYSA-N	C8H10O	CC1=CC(=CC=C1)CO	Benzyl alcohols	129.1081644
3-Methylbenzyl alcohol|C07216	140.107065	-1	[M+NH4]+	JJCKHVUTVOPLBV-UHFFFAOYSA-N	C8H10O	CC1=CC(=CC=C1)CO	Benzyl alcohols	127.7977921
Zolmitriptan|C07218	288.1706771	-1	[M+H]+	ULSDMUVEXKOYBU-ZDUSSCGKSA-N	C16H21N3O2	CN(C)CCC1=CNC2=C1C=C(C=C2)C[C@H]3COC(=O)N3	Tryptamines and derivatives	169.4998052
Zolmitriptan|C07218	270.1600771	-1	[M+H-H2O]+	ULSDMUVEXKOYBU-ZDUSSCGKSA-N	C16H21N3O2	CN(C)CCC1=CNC2=C1C=C(C=C2)C[C@H]3COC(=O)N3	Tryptamines and derivatives	166.0276636
Zolmitriptan|C07218	310.1526771	-1	[M+Na]+	ULSDMUVEXKOYBU-ZDUSSCGKSA-N	C16H21N3O2	CN(C)CCC1=CNC2=C1C=C(C=C2)C[C@H]3COC(=O)N3	Tryptamines and derivatives	173.6459437
Zolmitriptan|C07218	305.1972771	-1	[M+NH4]+	ULSDMUVEXKOYBU-ZDUSSCGKSA-N	C16H21N3O2	CN(C)CCC1=CNC2=C1C=C(C=C2)C[C@H]3COC(=O)N3	Tryptamines and derivatives	172.7201321
Zolpidem|C07219	308.1757625	-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	172.9100421
Zolpidem|C07219	290.1651625	-1	[M+H-H2O]+	ZAFYATHCZYHLPB-UHFFFAOYSA-N	C19H21N3O	CC1=CC=C(C=C1)C2=C(N3C=C(C=CC3=N2)C)CC(=O)N(C)C	Phenylimidazoles	169.4871252
Zolpidem|C07219	330.1577625	-1	[M+Na]+	ZAFYATHCZYHLPB-UHFFFAOYSA-N	C19H21N3O	CC1=CC=C(C=C1)C2=C(N3C=C(C=CC3=N2)C)CC(=O)N(C)C	Phenylimidazoles	176.9973112
Zolpidem|C07219	325.2023625	-1	[M+NH4]+	ZAFYATHCZYHLPB-UHFFFAOYSA-N	C19H21N3O	CC1=CC=C(C=C1)C2=C(N3C=C(C=CC3=N2)C)CC(=O)N(C)C	Phenylimidazoles	176.0846517
Mexiletine|C07220	180.1383143	-1	[M+H]+	VLPIATFUUWWMKC-UHFFFAOYSA-N	C11H17NO	CC1=C(C(=CC=C1)C)OCC(C)N	Phenol ethers	140.3591796
Mexiletine|C07220	162.1277143	-1	[M+H-H2O]+	VLPIATFUUWWMKC-UHFFFAOYSA-N	C11H17NO	CC1=C(C(=CC=C1)C)OCC(C)N	Phenol ethers	136.1900596
Mexiletine|C07220	202.1203143	-1	[M+Na]+	VLPIATFUUWWMKC-UHFFFAOYSA-N	C11H17NO	CC1=C(C(=CC=C1)C)OCC(C)N	Phenol ethers	145.3608718
Mexiletine|C07220	197.1649143	-1	[M+NH4]+	VLPIATFUUWWMKC-UHFFFAOYSA-N	C11H17NO	CC1=C(C(=CC=C1)C)OCC(C)N	Phenol ethers	144.2417459
Mezlin|C07221	540.121755	-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	213.4115399
Mezlin|C07221	522.111155	-1	[M+H-H2O]+	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	212.0032375
Mezlin|C07221	562.103755	-1	[M+Na]+	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	215.0421826
Mezlin|C07221	557.148355	-1	[M+NH4]+	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	214.6830524
Mibefradil|C07222	496.2970206	-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	220.9990658
Mibefradil|C07222	478.2864206	-1	[M+H-H2O]+	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	219.2451111
Mibefradil|C07222	518.2790206	-1	[M+Na]+	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	223.055759
Mibefradil|C07222	513.3236206	-1	[M+NH4]+	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	222.6001929
Milrinone|C07224	212.081862	-1	[M+H]+	PZRHRDRVRGEVNW-UHFFFAOYSA-N	C12H9N3O	CC1=C(C=C(C(=O)N1)C#N)C2=CC=NC=C2	Bipyridines and oligopyridines	145.0423243
Milrinone|C07224	194.071262	-1	[M+H-H2O]+	PZRHRDRVRGEVNW-UHFFFAOYSA-N	C12H9N3O	CC1=C(C=C(C(=O)N1)C#N)C2=CC=NC=C2	Bipyridines and oligopyridines	140.7756148
Milrinone|C07224	234.063862	-1	[M+Na]+	PZRHRDRVRGEVNW-UHFFFAOYSA-N	C12H9N3O	CC1=C(C=C(C(=O)N1)C#N)C2=CC=NC=C2	Bipyridines and oligopyridines	150.1605583
Milrinone|C07224	229.108462	-1	[M+NH4]+	PZRHRDRVRGEVNW-UHFFFAOYSA-N	C12H9N3O	CC1=C(C=C(C(=O)N1)C#N)C2=CC=NC=C2	Bipyridines and oligopyridines	149.0154063
Minocycline|C07225	458.1922004	-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	205.6799122
Minocycline|C07225	440.1816004	-1	[M+H-H2O]+	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	203.5318148
Minocycline|C07225	480.1742004	-1	[M+Na]+	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	208.2110272
Minocycline|C07225	475.2188004	-1	[M+NH4]+	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	207.6491582
Raloxifene|C07228	474.1733796	-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	215.1452366
Raloxifene|C07228	456.1627796	-1	[M+H-H2O]+	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	213.1433258
Raloxifene|C07228	496.1553796	-1	[M+Na]+	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	217.4983281
Raloxifene|C07228	491.1999796	-1	[M+NH4]+	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	216.9765492
Molindone|C07230	277.1910782	-1	[M+H]+	KLPWJLBORRMFGK-UHFFFAOYSA-N	C16H24N2O2	CCC1=C(NC2=C1C(=O)C(CC2)CN3CCOCC3)C	Indoles and derivatives	165.6763039
Molindone|C07230	259.1804782	-1	[M+H-H2O]+	KLPWJLBORRMFGK-UHFFFAOYSA-N	C16H24N2O2	CCC1=C(NC2=C1C(=O)C(CC2)CN3CCOCC3)C	Indoles and derivatives	162.1894362
Molindone|C07230	299.1730782	-1	[M+Na]+	KLPWJLBORRMFGK-UHFFFAOYSA-N	C16H24N2O2	CCC1=C(NC2=C1C(=O)C(CC2)CN3CCOCC3)C	Indoles and derivatives	169.8412215
Molindone|C07230	294.2176782	-1	[M+NH4]+	KLPWJLBORRMFGK-UHFFFAOYSA-N	C16H24N2O2	CCC1=C(NC2=C1C(=O)C(CC2)CN3CCOCC3)C	Indoles and derivatives	168.9111004
Moxalactam|C07231	521.1085474	-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	212.2124569
Moxalactam|C07231	503.0979474	-1	[M+H-H2O]+	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	210.5379296
Moxalactam|C07231	543.0905474	-1	[M+Na]+	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	214.1652497
Moxalactam|C07231	538.1351474	-1	[M+NH4]+	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	213.7337701
Rifabutin|C07235	847.4488093	-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	284.8082969
Rifabutin|C07235	829.4382093	-1	[M+H-H2O]+	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	284.5484566
Rifabutin|C07235	869.4308093	-1	[M+Na]+	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	285.0709151
Rifabutin|C07235	864.4754093	-1	[M+NH4]+	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	285.0169185
Rimantadine|C07236	180.1746998	-1	[M+H]+	UBCHPRBFMUDMNC-UHFFFAOYSA-N	C12H21N	CC(C12CC3CC(C1)CC(C3)C2)N	Monoalkylamines	143.3224297
Rimantadine|C07236	162.1640998	-1	[M+H-H2O]+	UBCHPRBFMUDMNC-UHFFFAOYSA-N	C12H21N	CC(C12CC3CC(C1)CC(C3)C2)N	Monoalkylamines	139.2973181
Rimantadine|C07236	202.1566998	-1	[M+Na]+	UBCHPRBFMUDMNC-UHFFFAOYSA-N	C12H21N	CC(C12CC3CC(C1)CC(C3)C2)N	Monoalkylamines	148.1482235
Rimantadine|C07236	197.2012998	-1	[M+NH4]+	UBCHPRBFMUDMNC-UHFFFAOYSA-N	C12H21N	CC(C12CC3CC(C1)CC(C3)C2)N	Monoalkylamines	147.0687605
Ritodrine|C07239	288.1594437	-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	171.9827489
Ritodrine|C07239	270.1488437	-1	[M+H-H2O]+	IOVGROKTTNBUGK-SJCJKPOMSA-N	C17H21NO3	C[C@@H]([C@@H](C1=CC=C(C=C1)O)O)NCCC2=CC=C(C=C2)O	Phenethylamines	168.5081979
Ritodrine|C07239	310.1414437	-1	[M+Na]+	IOVGROKTTNBUGK-SJCJKPOMSA-N	C17H21NO3	C[C@@H]([C@@H](C1=CC=C(C=C1)O)O)NCCC2=CC=C(C=C2)O	Phenethylamines	176.1309449
Ritodrine|C07239	305.1860437	-1	[M+NH4]+	IOVGROKTTNBUGK-SJCJKPOMSA-N	C17H21NO3	C[C@@H]([C@@H](C1=CC=C(C=C1)O)O)NCCC2=CC=C(C=C2)O	Phenethylamines	175.2047545
Ritonavir|C07240	721.320061	-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	267.0687937
Ritonavir|C07240	703.309461	-1	[M+H-H2O]+	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	266.4279002
Ritonavir|C07240	743.302061	-1	[M+Na]+	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	267.7801505
Ritonavir|C07240	738.346661	-1	[M+NH4]+	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	267.6265696
Salmeterol|C07241	416.279559	-1	[M+H]+	GIIZNNXWQWCKIB-UHFFFAOYSA-N	C25H37NO4	C1=CC=C(C=C1)CCCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O	Benzyl alcohols	202.1852376
Salmeterol|C07241	398.268959	-1	[M+H-H2O]+	GIIZNNXWQWCKIB-UHFFFAOYSA-N	C25H37NO4	C1=CC=C(C=C1)CCCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O	Benzyl alcohols	200.0229391
Salmeterol|C07241	438.261559	-1	[M+Na]+	GIIZNNXWQWCKIB-UHFFFAOYSA-N	C25H37NO4	C1=CC=C(C=C1)CCCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O	Benzyl alcohols	204.7344228
Salmeterol|C07241	433.306159	-1	[M+NH4]+	GIIZNNXWQWCKIB-UHFFFAOYSA-N	C25H37NO4	C1=CC=C(C=C1)CCCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O	Benzyl alcohols	204.168413
Selegiline|C07245	188.1433997	-1	[M+H]+	MEZLKOACVSPNER-GFCCVEGCSA-N	C13H17N	C[C@H](CC1=CC=CC=C1)N(C)CC#C	Amphetamines and derivatives	143.1334728
Selegiline|C07245	170.1327997	-1	[M+H-H2O]+	MEZLKOACVSPNER-GFCCVEGCSA-N	C13H17N	C[C@H](CC1=CC=CC=C1)N(C)CC#C	Amphetamines and derivatives	138.9882988
Selegiline|C07245	210.1253997	-1	[M+Na]+	MEZLKOACVSPNER-GFCCVEGCSA-N	C13H17N	C[C@H](CC1=CC=CC=C1)N(C)CC#C	Amphetamines and derivatives	148.1066269
Selegiline|C07245	205.1699997	-1	[M+NH4]+	MEZLKOACVSPNER-GFCCVEGCSA-N	C13H17N	C[C@H](CC1=CC=CC=C1)N(C)CC#C	Amphetamines and derivatives	146.9938668
Sertraline|C07246	306.081105	-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	169.5774824
Sertraline|C07246	288.070505	-1	[M+H-H2O]+	VGKDLMBJGBXTGI-SJCJKPOMSA-N	C17H17Cl2N	CN[C@H]1CC[C@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl	Tametralines	166.1045325
Sertraline|C07246	328.063105	-1	[M+Na]+	VGKDLMBJGBXTGI-SJCJKPOMSA-N	C17H17Cl2N	CN[C@H]1CC[C@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl	Tametralines	173.723327
Sertraline|C07246	323.107705	-1	[M+NH4]+	VGKDLMBJGBXTGI-SJCJKPOMSA-N	C17H17Cl2N	CN[C@H]1CC[C@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl	Tametralines	172.7977034
Sibutramine|C07247	280.1826777	-1	[M+H]+	UNAANXDKBXWMLN-UHFFFAOYSA-N	C17H26ClN	CC(C)CC(C1(CCC1)C2=CC=C(C=C2)Cl)N(C)C	Chlorobenzenes	167.4075665
Sibutramine|C07247	262.1720777	-1	[M+H-H2O]+	UNAANXDKBXWMLN-UHFFFAOYSA-N	C17H26ClN	CC(C)CC(C1(CCC1)C2=CC=C(C=C2)Cl)N(C)C	Chlorobenzenes	164.0491221
Sibutramine|C07247	302.1646777	-1	[M+Na]+	UNAANXDKBXWMLN-UHFFFAOYSA-N	C17H26ClN	CC(C)CC(C1(CCC1)C2=CC=C(C=C2)Cl)N(C)C	Chlorobenzenes	171.4178257
Sibutramine|C07247	297.2092777	-1	[M+NH4]+	UNAANXDKBXWMLN-UHFFFAOYSA-N	C17H26ClN	CC(C)CC(C1(CCC1)C2=CC=C(C=C2)Cl)N(C)C	Chlorobenzenes	170.5223662
Nafcillin|C07250	415.132243	-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	194.3366631
Nafcillin|C07250	397.121643	-1	[M+H-H2O]+	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	192.0576665
Nafcillin|C07250	437.114243	-1	[M+Na]+	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	197.0266504
Nafcillin|C07250	432.158843	-1	[M+NH4]+	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	196.4290579
Nalbuphine|C07251	358.2013086	-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	186.8086745
Nalbuphine|C07251	340.1907086	-1	[M+H-H2O]+	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	184.2623153
Nalbuphine|C07251	380.1833086	-1	[M+Na]+	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	189.8259519
Nalbuphine|C07251	375.2279086	-1	[M+NH4]+	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	189.1544946
Naloxone|C07252	328.1543583	-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	178.4065017
Naloxone|C07252	310.1437583	-1	[M+H-H2O]+	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	175.4319355
Naloxone|C07252	350.1363583	-1	[M+Na]+	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	181.9451867
Naloxone|C07252	345.1809583	-1	[M+NH4]+	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	181.156316
Naltrexone|C07253	342.1700084	-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	181.8782508
Naltrexone|C07253	324.1594084	-1	[M+H-H2O]+	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	179.1242972
Naltrexone|C07253	364.1520084	-1	[M+Na]+	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	185.1483202
Naltrexone|C07253	359.1966084	-1	[M+NH4]+	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	184.4199367
Nandrolone|C07254	275.2005803	-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	170.4193362
Nandrolone|C07254	257.1899803	-1	[M+H-H2O]+	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	167.130805
Nandrolone|C07254	297.1825803	-1	[M+Na]+	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	174.3430142
Nandrolone|C07254	292.2271803	-1	[M+NH4]+	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	173.4671922
Nedocromil|C07255	372.107802	-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	184.347513
Nedocromil|C07255	354.097202	-1	[M+H-H2O]+	RQTOOFIXOKYGAN-UHFFFAOYSA-N	C19H17NO7	CCCC1=C2C(=CC3=C1OC(=CC3=O)C(=O)O)C(=O)C=C(N2CC)C(=O)O	Chromenopyridines	181.3331718
Nedocromil|C07255	394.089802	-1	[M+Na]+	RQTOOFIXOKYGAN-UHFFFAOYSA-N	C19H17NO7	CCCC1=C2C(=CC3=C1OC(=CC3=O)C(=O)O)C(=O)C=C(N2CC)C(=O)O	Chromenopyridines	187.9333651
Nedocromil|C07255	389.134402	-1	[M+NH4]+	RQTOOFIXOKYGAN-UHFFFAOYSA-N	C19H17NO7	CCCC1=C2C(=CC3=C1OC(=CC3=O)C(=O)O)C(=O)C=C(N2CC)C(=O)O	Chromenopyridines	187.1339911
Nefazodone|C07256	470.2317532	-1	[M+H]+	VRBKIVRKKCLPHA-UHFFFAOYSA-N	C25H32ClN5O2	CCC1=NN(C(=O)N1CCOC2=CC=CC=C2)CCCN3CCN(CC3)C4=CC(=CC=C4)Cl	Phenylpiperazines	212.2599286
Nefazodone|C07256	452.2211532	-1	[M+H-H2O]+	VRBKIVRKKCLPHA-UHFFFAOYSA-N	C25H32ClN5O2	CCC1=NN(C(=O)N1CCOC2=CC=CC=C2)CCCN3CCN(CC3)C4=CC(=CC=C4)Cl	Phenylpiperazines	210.4132292
Nefazodone|C07256	492.2137532	-1	[M+Na]+	VRBKIVRKKCLPHA-UHFFFAOYSA-N	C25H32ClN5O2	CCC1=NN(C(=O)N1CCOC2=CC=CC=C2)CCCN3CCN(CC3)C4=CC(=CC=C4)Cl	Phenylpiperazines	214.4243611
Nefazodone|C07256	487.2583532	-1	[M+NH4]+	VRBKIVRKKCLPHA-UHFFFAOYSA-N	C25H32ClN5O2	CCC1=NN(C(=O)N1CCOC2=CC=CC=C2)CCCN3CCN(CC3)C4=CC(=CC=C4)Cl	Phenylpiperazines	213.9450343
Nelfinavir|C07257	568.3203783	-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	236.0267119
Nelfinavir|C07257	550.3097783	-1	[M+H-H2O]+	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	234.9006287
Nelfinavir|C07257	590.3023783	-1	[M+Na]+	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	237.3210135
Nelfinavir|C07257	585.3469783	-1	[M+NH4]+	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	237.0369205
Neostigmine|C07258	224.151953	-1	[M+H]+	ALWKGYPQUAPLQC-UHFFFAOYSA-N	C12H19N2O2	CN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C	Phenoxy compounds	150.65529
Neostigmine|C07258	206.141353	-1	[M+H-H2O]+	ALWKGYPQUAPLQC-UHFFFAOYSA-N	C12H19N2O2	CN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C	Phenoxy compounds	147.078083
Neostigmine|C07258	246.133953	-1	[M+Na]+	ALWKGYPQUAPLQC-UHFFFAOYSA-N	C12H19N2O2	CN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C	Phenoxy compounds	154.9336464
Neostigmine|C07258	241.178553	-1	[M+NH4]+	ALWKGYPQUAPLQC-UHFFFAOYSA-N	C12H19N2O2	CN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C	Phenoxy compounds	153.9776535
Sildenafil|C07259	475.2122247	-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	209.4808247
Sildenafil|C07259	457.2016247	-1	[M+H-H2O]+	BNRNXUUZRGQAQC-UHFFFAOYSA-N	C22H30N6O4S	CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C	Benzenesulfonamides	207.4601472
Sildenafil|C07259	497.1942247	-1	[M+Na]+	BNRNXUUZRGQAQC-UHFFFAOYSA-N	C22H30N6O4S	CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C	Benzenesulfonamides	211.8580218
Sildenafil|C07259	492.2388247	-1	[M+NH4]+	BNRNXUUZRGQAQC-UHFFFAOYSA-N	C22H30N6O4S	CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C	Benzenesulfonamides	211.3306935
Octamethyltrisiloxane|C07261	237.1157098	-1	[M+H]+	CXQXSVUQTKDNFP-UHFFFAOYSA-N	C8H24O2Si3	C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C	Siloxanes	130.7275886
Octamethyltrisiloxane|C07261	219.1051098	-1	[M+H-H2O]+	CXQXSVUQTKDNFP-UHFFFAOYSA-N	C8H24O2Si3	C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C	Siloxanes	128.8429071
Octamethyltrisiloxane|C07261	259.0977098	-1	[M+Na]+	CXQXSVUQTKDNFP-UHFFFAOYSA-N	C8H24O2Si3	C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C	Siloxanes	132.9525544
Octamethyltrisiloxane|C07261	254.1423098	-1	[M+NH4]+	CXQXSVUQTKDNFP-UHFFFAOYSA-N	C8H24O2Si3	C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C	Siloxanes	132.4582388
Nevirapine|C07263	267.1240612	-1	[M+H]+	NQDJXKOVJZTUJA-UHFFFAOYSA-N	C15H14N4O	CC1=C2C(=NC=C1)N(C3=C(C=CC=N3)C(=O)N2)C4CC4	Alkyldiarylamines	162.06419
Nevirapine|C07263	249.1134612	-1	[M+H-H2O]+	NQDJXKOVJZTUJA-UHFFFAOYSA-N	C15H14N4O	CC1=C2C(=NC=C1)N(C3=C(C=CC=N3)C(=O)N2)C4CC4	Alkyldiarylamines	158.3931096
Nevirapine|C07263	289.1060612	-1	[M+Na]+	NQDJXKOVJZTUJA-UHFFFAOYSA-N	C15H14N4O	CC1=C2C(=NC=C1)N(C3=C(C=CC=N3)C(=O)N2)C4CC4	Alkyldiarylamines	166.4534097
Nevirapine|C07263	284.1506612	-1	[M+NH4]+	NQDJXKOVJZTUJA-UHFFFAOYSA-N	C15H14N4O	CC1=C2C(=NC=C1)N(C3=C(C=CC=N3)C(=O)N2)C4CC4	Alkyldiarylamines	165.4727798
Nicardipine|C07264	480.2129359	-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	215.6731719
Nicardipine|C07264	462.2023359	-1	[M+H-H2O]+	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	213.5338034
Nicardipine|C07264	502.1949359	-1	[M+Na]+	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	218.1946615
Nicardipine|C07264	497.2395359	-1	[M+NH4]+	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	217.634862
Nifedipine|C07266	347.1237864	-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	178.8798991
Nifedipine|C07266	329.1131864	-1	[M+H-H2O]+	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	175.7598816
Nifedipine|C07266	369.1057864	-1	[M+Na]+	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	182.5945433
Nifedipine|C07266	364.1503864	-1	[M+NH4]+	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	181.7661577
Nimodipine|C07267	419.1813014	-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	198.9268798
Nimodipine|C07267	401.1707014	-1	[M+H-H2O]+	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	196.5028592
Nimodipine|C07267	441.1633014	-1	[M+Na]+	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	201.7939424
Nimodipine|C07267	436.2079014	-1	[M+NH4]+	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	201.1564272
Nitrofurantoin|C07268	239.0411193	-1	[M+H]+	NXFQHRVNIOXGAQ-YCRREMRBSA-N	C8H6N4O5	C1C(=O)NC(=O)N1/N=C/C2=CC=C(O2)[N+](=O)[O-]	Hydantoins	150.5220903
Nitrofurantoin|C07268	221.0305193	-1	[M+H-H2O]+	NXFQHRVNIOXGAQ-YCRREMRBSA-N	C8H6N4O5	C1C(=O)NC(=O)N1/N=C/C2=CC=C(O2)[N+](=O)[O-]	Hydantoins	146.5474603
Nitrofurantoin|C07268	261.0231193	-1	[M+Na]+	NXFQHRVNIOXGAQ-YCRREMRBSA-N	C8H6N4O5	C1C(=O)NC(=O)N1/N=C/C2=CC=C(O2)[N+](=O)[O-]	Hydantoins	155.2820816
Nitrofurantoin|C07268	256.0677193	-1	[M+NH4]+	NXFQHRVNIOXGAQ-YCRREMRBSA-N	C8H6N4O5	C1C(=O)NC(=O)N1/N=C/C2=CC=C(O2)[N+](=O)[O-]	Hydantoins	154.2178495
Nitroprusside|C07269	216.9555961	-1	[M+H]+	PAORBFBZBNPTCL-UHFFFAOYSA-N	C5FeN6O	[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[N-]=O.[Fe+4]	NA	128.4211971
Nitroprusside|C07269	198.9449961	-1	[M+H-H2O]+	PAORBFBZBNPTCL-UHFFFAOYSA-N	C5FeN6O	[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[N-]=O.[Fe+4]	NA	126.5491937
Nitroprusside|C07269	238.9375961	-1	[M+Na]+	PAORBFBZBNPTCL-UHFFFAOYSA-N	C5FeN6O	[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[N-]=O.[Fe+4]	NA	130.6388444
Nitroprusside|C07269	233.9821961	-1	[M+NH4]+	PAORBFBZBNPTCL-UHFFFAOYSA-N	C5FeN6O	[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[N-]=O.[Fe+4]	NA	130.145397
Nizatidine|C07270	332.1209671	-1	[M+H]+	SGXXNSQHWDMGGP-IZZDOVSWSA-N	C12H21N5O2S2	CN/C(=C\[N+](=O)[O-])/NCCSCC1=CSC(=N1)CN(C)C	2,4-disubstituted thiazoles	174.512889
Nizatidine|C07270	314.1103671	-1	[M+H-H2O]+	SGXXNSQHWDMGGP-IZZDOVSWSA-N	C12H21N5O2S2	CN/C(=C\[N+](=O)[O-])/NCCSCC1=CSC(=N1)CN(C)C	2,4-disubstituted thiazoles	171.927217
Nizatidine|C07270	354.1029671	-1	[M+Na]+	SGXXNSQHWDMGGP-IZZDOVSWSA-N	C12H21N5O2S2	CN/C(=C\[N+](=O)[O-])/NCCSCC1=CSC(=N1)CN(C)C	2,4-disubstituted thiazoles	177.5785946
Nizatidine|C07270	349.1475671	-1	[M+NH4]+	SGXXNSQHWDMGGP-IZZDOVSWSA-N	C12H21N5O2S2	CN/C(=C\[N+](=O)[O-])/NCCSCC1=CSC(=N1)CN(C)C	2,4-disubstituted thiazoles	176.89618
Limonene-1,2-epoxide|C07271	153.1274153	-1	[M+H]+	CCEFMUBVSUDRLG-XNWIYYODSA-N	C10H16O	CC(=C)[C@@H]1CCC2(C(C1)O2)C	Oxepanes	133.3093697
Limonene-1,2-epoxide|C07271	135.1168153	-1	[M+H-H2O]+	CCEFMUBVSUDRLG-XNWIYYODSA-N	C10H16O	CC(=C)[C@@H]1CCC2(C(C1)O2)C	Oxepanes	128.8524863
Limonene-1,2-epoxide|C07271	175.1094153	-1	[M+Na]+	CCEFMUBVSUDRLG-XNWIYYODSA-N	C10H16O	CC(=C)[C@@H]1CCC2(C(C1)O2)C	Oxepanes	138.6639298
Limonene-1,2-epoxide|C07271	170.1540153	-1	[M+NH4]+	CCEFMUBVSUDRLG-XNWIYYODSA-N	C10H16O	CC(=C)[C@@H]1CCC2(C(C1)O2)C	Oxepanes	137.465106
Maleimide|C07272	98.02367836	-1	[M+H]+	PEEHTFAAVSWFBL-UHFFFAOYSA-N	C4H3NO2	C1=CC(=O)NC1=O	Maleimides	120.0657965
Maleimide|C07272	80.01307836	-1	[M+H-H2O]+	PEEHTFAAVSWFBL-UHFFFAOYSA-N	C4H3NO2	C1=CC(=O)NC1=O	Maleimides	114.9960325
Maleimide|C07272	120.0056784	-1	[M+Na]+	PEEHTFAAVSWFBL-UHFFFAOYSA-N	C4H3NO2	C1=CC(=O)NC1=O	Maleimides	126.1734251
Maleimide|C07272	115.0502784	-1	[M+NH4]+	PEEHTFAAVSWFBL-UHFFFAOYSA-N	C4H3NO2	C1=CC(=O)NC1=O	Maleimides	124.8043697
Succinimide|C07273	100.0393284	-1	[M+H]+	KZNICNPSHKQLFF-UHFFFAOYSA-N	C4H5NO2	C1CC(=O)NC1=O	Pyrrolidine-2-ones	121.2401446
Succinimide|C07273	82.02872844	-1	[M+H-H2O]+	KZNICNPSHKQLFF-UHFFFAOYSA-N	C4H5NO2	C1CC(=O)NC1=O	Pyrrolidine-2-ones	116.2446237
Succinimide|C07273	122.0213284	-1	[M+Na]+	KZNICNPSHKQLFF-UHFFFAOYSA-N	C4H5NO2	C1CC(=O)NC1=O	Pyrrolidine-2-ones	127.2568047
Succinimide|C07273	117.0659284	-1	[M+NH4]+	KZNICNPSHKQLFF-UHFFFAOYSA-N	C4H5NO2	C1CC(=O)NC1=O	Pyrrolidine-2-ones	125.9082887
Nortriptyline|C07274	264.1746998	-1	[M+H]+	PHVGLTMQBUFIQQ-UHFFFAOYSA-N	C19H21N	CNCCC=C1C2=CC=CC=C2CCC3=CC=CC=C31	Dibenzocycloheptenes	164.3163619
Nortriptyline|C07274	246.1640998	-1	[M+H-H2O]+	PHVGLTMQBUFIQQ-UHFFFAOYSA-N	C19H21N	CNCCC=C1C2=CC=CC=C2CCC3=CC=CC=C31	Dibenzocycloheptenes	160.6888507
Nortriptyline|C07274	286.1566998	-1	[M+Na]+	PHVGLTMQBUFIQQ-UHFFFAOYSA-N	C19H21N	CNCCC=C1C2=CC=CC=C2CCC3=CC=CC=C31	Dibenzocycloheptenes	168.6527447
Nortriptyline|C07274	281.2012998	-1	[M+NH4]+	PHVGLTMQBUFIQQ-UHFFFAOYSA-N	C19H21N	CNCCC=C1C2=CC=CC=C2CCC3=CC=CC=C31	Dibenzocycloheptenes	167.6839923
Glutarimide|C07275	114.0549785	-1	[M+H]+	KNCYXPMJDCCGSJ-UHFFFAOYSA-N	C5H7NO2	C1CC(=O)NC(=O)C1	Tetrahydropyridines	123.3717357
Glutarimide|C07275	96.0443785	-1	[M+H-H2O]+	KNCYXPMJDCCGSJ-UHFFFAOYSA-N	C5H7NO2	C1CC(=O)NC(=O)C1	Tetrahydropyridines	118.4347523
Glutarimide|C07275	136.0369785	-1	[M+Na]+	KNCYXPMJDCCGSJ-UHFFFAOYSA-N	C5H7NO2	C1CC(=O)NC(=O)C1	Tetrahydropyridines	129.3155758
Glutarimide|C07275	131.0815785	-1	[M+NH4]+	KNCYXPMJDCCGSJ-UHFFFAOYSA-N	C5H7NO2	C1CC(=O)NC(=O)C1	Tetrahydropyridines	127.9836053
Limonene-1,2-diol|C07276	171.13798	-1	[M+H]+	WKZWTZTZWGWEGE-UTLUCORTSA-N	C10H18O2	CC(=C)[C@@H]1CC[C@]([C@H](C1)O)(C)O	Menthane monoterpenoids	139.1252076
Limonene-1,2-diol|C07276	153.12738	-1	[M+H-H2O]+	WKZWTZTZWGWEGE-UTLUCORTSA-N	C10H18O2	CC(=C)[C@@H]1CC[C@]([C@H](C1)O)(C)O	Menthane monoterpenoids	134.8695866
Limonene-1,2-diol|C07276	193.11998	-1	[M+Na]+	WKZWTZTZWGWEGE-UTLUCORTSA-N	C10H18O2	CC(=C)[C@@H]1CC[C@]([C@H](C1)O)(C)O	Menthane monoterpenoids	144.2328835
Limonene-1,2-diol|C07276	188.16458	-1	[M+NH4]+	WKZWTZTZWGWEGE-UTLUCORTSA-N	C10H18O2	CC(=C)[C@@H]1CC[C@]([C@H](C1)O)(C)O	Menthane monoterpenoids	143.0898288
2-Aminoethylarsonate|C07279	169.9793147	-1	[M+H]+	BWJNQNUSFBJWOA-UHFFFAOYSA-N	C2H8AsNO3	C(C[As](=O)(O)O)N	NA	128.9739566
2-Aminoethylarsonate|C07279	151.9687147	-1	[M+H-H2O]+	BWJNQNUSFBJWOA-UHFFFAOYSA-N	C2H8AsNO3	C(C[As](=O)(O)O)N	NA	125.2761169
2-Aminoethylarsonate|C07279	191.9613147	-1	[M+Na]+	BWJNQNUSFBJWOA-UHFFFAOYSA-N	C2H8AsNO3	C(C[As](=O)(O)O)N	NA	133.4051292
2-Aminoethylarsonate|C07279	187.0059147	-1	[M+NH4]+	BWJNQNUSFBJWOA-UHFFFAOYSA-N	C2H8AsNO3	C(C[As](=O)(O)O)N	NA	132.4141586
Rhodanine|C07280	133.9729057	-1	[M+H]+	KIWUVOGUEXMXSV-UHFFFAOYSA-N	C3H3NOS2	C1C(=O)NC(=S)S1	Thiazolidinethiones	125.4947303
Rhodanine|C07280	115.9623057	-1	[M+H-H2O]+	KIWUVOGUEXMXSV-UHFFFAOYSA-N	C3H3NOS2	C1C(=O)NC(=S)S1	Thiazolidinethiones	120.8459705
Rhodanine|C07280	155.9549057	-1	[M+Na]+	KIWUVOGUEXMXSV-UHFFFAOYSA-N	C3H3NOS2	C1C(=O)NC(=S)S1	Thiazolidinethiones	131.0853875
Rhodanine|C07280	150.9995057	-1	[M+NH4]+	KIWUVOGUEXMXSV-UHFFFAOYSA-N	C3H3NOS2	C1C(=O)NC(=S)S1	Thiazolidinethiones	129.833163
Arabino-galactose|C07285	313.112947	-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	172.0228123
Arabino-galactose|C07285	295.102347	-1	[M+H-H2O]+	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	168.7924224
Arabino-galactose|C07285	335.094947	-1	[M+Na]+	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	175.871608
Arabino-galactose|C07285	330.139547	-1	[M+NH4]+	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	175.0130393
Sulcatone|C07287	127.1117652	-1	[M+H]+	UHEPJGULSIKKTP-UHFFFAOYSA-N	C8H14O	CC(=CCCC(=O)C)C	Ketones	129.0916043
Sulcatone|C07287	109.1011652	-1	[M+H-H2O]+	UHEPJGULSIKKTP-UHFFFAOYSA-N	C8H14O	CC(=CCCC(=O)C)C	Ketones	124.8401721
Sulcatone|C07287	149.0937652	-1	[M+Na]+	UHEPJGULSIKKTP-UHFFFAOYSA-N	C8H14O	CC(=CCCC(=O)C)C	Ketones	134.2002185
Sulcatone|C07287	144.1383652	-1	[M+NH4]+	UHEPJGULSIKKTP-UHFFFAOYSA-N	C8H14O	CC(=CCCC(=O)C)C	Ketones	133.0563747
Sulcatol|C07288	129.1274153	-1	[M+H]+	OHEFFKYYKJVVOX-UHFFFAOYSA-N	C8H16O	CC(CCC=C(C)C)O	Fatty alcohols	131.7231799
Sulcatol|C07288	111.1168153	-1	[M+H-H2O]+	OHEFFKYYKJVVOX-UHFFFAOYSA-N	C8H16O	CC(CCC=C(C)C)O	Fatty alcohols	127.5182461
Sulcatol|C07288	151.1094153	-1	[M+Na]+	OHEFFKYYKJVVOX-UHFFFAOYSA-N	C8H16O	CC(CCC=C(C)C)O	Fatty alcohols	136.7747081
Sulcatol|C07288	146.1540153	-1	[M+NH4]+	OHEFFKYYKJVVOX-UHFFFAOYSA-N	C8H16O	CC(CCC=C(C)C)O	Fatty alcohols	135.6437643
Crepenynate|C07289	279.2318804	-1	[M+H]+	SAOSKFBYQJLQOS-KTKRTIGZSA-N	C18H30O2	CCCCCC#CC/C=C\CCCCCCCC(=O)O	Long-chain fatty acids	176.0423932
Crepenynate|C07289	261.2212804	-1	[M+H-H2O]+	SAOSKFBYQJLQOS-KTKRTIGZSA-N	C18H30O2	CCCCCC#CC/C=C\CCCCCCCC(=O)O	Long-chain fatty acids	172.9536838
Crepenynate|C07289	301.2138804	-1	[M+Na]+	SAOSKFBYQJLQOS-KTKRTIGZSA-N	C18H30O2	CCCCCC#CC/C=C\CCCCCCCC(=O)O	Long-chain fatty acids	179.7282222
Crepenynate|C07289	296.2584804	-1	[M+NH4]+	SAOSKFBYQJLQOS-KTKRTIGZSA-N	C18H30O2	CCCCCC#CC/C=C\CCCCCCCC(=O)O	Long-chain fatty acids	178.9054348
7-O-Methylluteone|C07290	369.1332885	-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	188.5751762
7-O-Methylluteone|C07290	351.1226885	-1	[M+H-H2O]+	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	185.4776795
7-O-Methylluteone|C07290	391.1152885	-1	[M+Na]+	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	192.2628436
7-O-Methylluteone|C07290	386.1598885	-1	[M+NH4]+	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	191.4404881
Methylarsonate|C07294	140.9527656	-1	[M+H]+	QYPPRTNMGCREIM-UHFFFAOYSA-N	CH5AsO3	C[As](=O)(O)O	Pentaorganoarsanes	118.2302452
Methylarsonate|C07294	122.9421656	-1	[M+H-H2O]+	QYPPRTNMGCREIM-UHFFFAOYSA-N	CH5AsO3	C[As](=O)(O)O	Pentaorganoarsanes	114.3270421
Methylarsonate|C07294	162.9347656	-1	[M+Na]+	QYPPRTNMGCREIM-UHFFFAOYSA-N	CH5AsO3	C[As](=O)(O)O	Pentaorganoarsanes	122.9184826
Methylarsonate|C07294	157.9793656	-1	[M+NH4]+	QYPPRTNMGCREIM-UHFFFAOYSA-N	CH5AsO3	C[As](=O)(O)O	Pentaorganoarsanes	121.8689519
Methanearsonous acid|C07295	124.9578509	-1	[M+H]+	OXBIRPQQKCQWGV-UHFFFAOYSA-N	CH5AsO2	C[As](O)O	NA	128.4086101
Methanearsonous acid|C07295	106.9472509	-1	[M+H-H2O]+	OXBIRPQQKCQWGV-UHFFFAOYSA-N	CH5AsO2	C[As](O)O	NA	124.3730749
Methanearsonous acid|C07295	146.9398509	-1	[M+Na]+	OXBIRPQQKCQWGV-UHFFFAOYSA-N	CH5AsO2	C[As](O)O	NA	133.2567435
Methanearsonous acid|C07295	141.9844509	-1	[M+NH4]+	OXBIRPQQKCQWGV-UHFFFAOYSA-N	CH5AsO2	C[As](O)O	NA	132.1713267
4,8,12-Trimethyltridecanoyl-CoA|C07296	1006.352175	-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	295.584722
4,8,12-Trimethyltridecanoyl-CoA|C07296	988.341575	-1	[M+H-H2O]+	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	296.1013777
4,8,12-Trimethyltridecanoyl-CoA|C07296	1028.334175	-1	[M+Na]+	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	294.9124006
4,8,12-Trimethyltridecanoyl-CoA|C07296	1023.378775	-1	[M+NH4]+	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	295.0679262
3-Oxopristanoyl-CoA|C07297	1062.37839	-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	307.1942862
3-Oxopristanoyl-CoA|C07297	1044.36779	-1	[M+H-H2O]+	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	307.6712498
3-Oxopristanoyl-CoA|C07297	1084.36039	-1	[M+Na]+	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	306.5751875
3-Oxopristanoyl-CoA|C07297	1079.40499	-1	[M+NH4]+	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	306.7182592
(R)-Mandelamide|C07301	152.0706286	-1	[M+H]+	MAGPZHKLEZXLNU-SSDOTTSWSA-N	C8H9NO2	C1=CC=C(C=C1)[C@H](C(=O)N)O	Phenylacetamides	133.2947508
(R)-Mandelamide|C07301	134.0600286	-1	[M+H-H2O]+	MAGPZHKLEZXLNU-SSDOTTSWSA-N	C8H9NO2	C1=CC=C(C=C1)[C@H](C(=O)N)O	Phenylacetamides	128.7680758
(R)-Mandelamide|C07301	174.0526286	-1	[M+Na]+	MAGPZHKLEZXLNU-SSDOTTSWSA-N	C8H9NO2	C1=CC=C(C=C1)[C@H](C(=O)N)O	Phenylacetamides	138.7340441
(R)-Mandelamide|C07301	169.0972286	-1	[M+NH4]+	MAGPZHKLEZXLNU-SSDOTTSWSA-N	C8H9NO2	C1=CC=C(C=C1)[C@H](C(=O)N)O	Phenylacetamides	137.5161639
3-Hydroxy-3-(3-hydroxy-4-methoxyphenyl)propionyl-CoA|C07302	962.1804181	-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	270.4205767
3-Hydroxy-3-(3-hydroxy-4-methoxyphenyl)propionyl-CoA|C07302	944.1698181	-1	[M+H-H2O]+	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	271.0513413
3-Hydroxy-3-(3-hydroxy-4-methoxyphenyl)propionyl-CoA|C07302	984.1624181	-1	[M+Na]+	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	269.5950928
3-Hydroxy-3-(3-hydroxy-4-methoxyphenyl)propionyl-CoA|C07302	979.2070181	-1	[M+NH4]+	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	269.7864707
4-Hydroxy-3-methoxyphenyl-beta-hydroxypropanoyl-CoA|C07303	962.1804181	-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	271.0322625
4-Hydroxy-3-methoxyphenyl-beta-hydroxypropanoyl-CoA|C07303	944.1698181	-1	[M+H-H2O]+	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	271.651669
4-Hydroxy-3-methoxyphenyl-beta-hydroxypropanoyl-CoA|C07303	984.1624181	-1	[M+Na]+	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	270.2203419
4-Hydroxy-3-methoxyphenyl-beta-hydroxypropanoyl-CoA|C07303	979.2070181	-1	[M+NH4]+	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	270.408691
Deacetylisoipecoside|C07304	524.2126611	-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	221.4412182
Deacetylisoipecoside|C07304	506.2020611	-1	[M+H-H2O]+	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	219.736557
Deacetylisoipecoside|C07304	546.1946611	-1	[M+Na]+	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	223.4319814
Deacetylisoipecoside|C07304	541.2392611	-1	[M+NH4]+	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	222.991828
Octreotide|C07306	1019.447781	-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	310.2101493
Octreotide|C07306	1001.437181	-1	[M+H-H2O]+	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	310.9469652
Octreotide|C07306	1041.429781	-1	[M+Na]+	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	309.2646488
Octreotide|C07306	1036.474381	-1	[M+NH4]+	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	309.4821806
Cacodylate|C07308	138.973501	-1	[M+H]+	OGGXGZAMXPVRFZ-UHFFFAOYSA-N	C2H7AsO2	C[As](=O)(C)O	Pentaorganoarsanes	114.4614761
Cacodylate|C07308	120.962901	-1	[M+H-H2O]+	OGGXGZAMXPVRFZ-UHFFFAOYSA-N	C2H7AsO2	C[As](=O)(C)O	Pentaorganoarsanes	110.7611097
Cacodylate|C07308	160.955501	-1	[M+Na]+	OGGXGZAMXPVRFZ-UHFFFAOYSA-N	C2H7AsO2	C[As](=O)(C)O	Pentaorganoarsanes	118.9028773
Cacodylate|C07308	156.000101	-1	[M+NH4]+	OGGXGZAMXPVRFZ-UHFFFAOYSA-N	C2H7AsO2	C[As](=O)(C)O	Pentaorganoarsanes	117.9089172
Sotalol|C07309	273.1267637	-1	[M+H]+	ZBMZVLHSJCTVON-UHFFFAOYSA-N	C12H20N2O3S	CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O	Sulfanilides	164.4878381
Sotalol|C07309	255.1161637	-1	[M+H-H2O]+	ZBMZVLHSJCTVON-UHFFFAOYSA-N	C12H20N2O3S	CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O	Sulfanilides	161.1524162
Sotalol|C07309	295.1087637	-1	[M+Na]+	ZBMZVLHSJCTVON-UHFFFAOYSA-N	C12H20N2O3S	CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O	Sulfanilides	168.4677763
Sotalol|C07309	290.1533637	-1	[M+NH4]+	ZBMZVLHSJCTVON-UHFFFAOYSA-N	C12H20N2O3S	CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O	Sulfanilides	167.579366
Spironolactone|C07310	417.2094308	-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	200.8913656
Spironolactone|C07310	399.1988308	-1	[M+H-H2O]+	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	198.7525945
Spironolactone|C07310	439.1914308	-1	[M+Na]+	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	203.4157941
Spironolactone|C07310	434.2360308	-1	[M+NH4]+	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	202.8549845
Stanozolol|C07311	329.2587639	-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	183.8597286
Stanozolol|C07311	311.2481639	-1	[M+H-H2O]+	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	181.0071823
Stanozolol|C07311	351.2407639	-1	[M+Na]+	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	187.2538461
Stanozolol|C07311	346.2853639	-1	[M+NH4]+	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	186.4971442
Stavudine|C07312	225.087007	-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	149.7015571
Stavudine|C07312	207.076407	-1	[M+H-H2O]+	XNKLLVCARDGLGL-JGVFFNPUSA-N	C10H12N2O4	CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)CO	Nucleoside and nucleotide analogues	145.6938524
Stavudine|C07312	247.069007	-1	[M+Na]+	XNKLLVCARDGLGL-JGVFFNPUSA-N	C10H12N2O4	CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)CO	Nucleoside and nucleotide analogues	154.5026714
Stavudine|C07312	242.113607	-1	[M+NH4]+	XNKLLVCARDGLGL-JGVFFNPUSA-N	C10H12N2O4	CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)CO	Nucleoside and nucleotide analogues	153.429098
Streptozocin|C07313	266.0982999	-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	158.9109776
Streptozocin|C07313	248.0876999	-1	[M+H-H2O]+	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	155.4822878
Streptozocin|C07313	288.0802999	-1	[M+Na]+	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	163.0042451
Streptozocin|C07313	283.1248999	-1	[M+NH4]+	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	162.0903381
Sulfamethoxazole|C07315	254.0594123	-1	[M+H]+	JLKIGFTWXXRPMT-UHFFFAOYSA-N	C10H11N3O3S	CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N	Aminobenzenesulfonamides	157.3063079
Sulfamethoxazole|C07315	236.0488123	-1	[M+H-H2O]+	JLKIGFTWXXRPMT-UHFFFAOYSA-N	C10H11N3O3S	CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N	Aminobenzenesulfonamides	153.4881378
Sulfamethoxazole|C07315	276.0414123	-1	[M+Na]+	JLKIGFTWXXRPMT-UHFFFAOYSA-N	C10H11N3O3S	CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N	Aminobenzenesulfonamides	161.8744202
Sulfamethoxazole|C07315	271.0860123	-1	[M+NH4]+	JLKIGFTWXXRPMT-UHFFFAOYSA-N	C10H11N3O3S	CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N	Aminobenzenesulfonamides	160.8535272
Sulfasalazine|C07316	399.0757907	-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	190.7982451
Sulfasalazine|C07316	381.0651907	-1	[M+H-H2O]+	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	188.1815583
Sulfasalazine|C07316	421.0577907	-1	[M+Na]+	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	193.8973991
Sulfasalazine|C07316	416.1023907	-1	[M+NH4]+	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	193.2078628
Sulfinpyrazone|C07317	405.1267637	-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	195.2752914
Sulfinpyrazone|C07317	387.1161637	-1	[M+H-H2O]+	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	192.8325896
Sulfinpyrazone|C07317	427.1087637	-1	[M+Na]+	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	198.1635431
Sulfinpyrazone|C07317	422.1533637	-1	[M+NH4]+	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	197.5214078
Sulfisoxazole|C07318	268.0750624	-1	[M+H]+	NHUHCSRWZMLRLA-UHFFFAOYSA-N	C11H13N3O3S	CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N	Aminobenzenesulfonamides	160.5265726
Sulfisoxazole|C07318	250.0644624	-1	[M+H-H2O]+	NHUHCSRWZMLRLA-UHFFFAOYSA-N	C11H13N3O3S	CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N	Aminobenzenesulfonamides	156.8634635
Sulfisoxazole|C07318	290.0570624	-1	[M+Na]+	NHUHCSRWZMLRLA-UHFFFAOYSA-N	C11H13N3O3S	CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N	Aminobenzenesulfonamides	164.9049986
Sulfisoxazole|C07318	285.1016624	-1	[M+NH4]+	NHUHCSRWZMLRLA-UHFFFAOYSA-N	C11H13N3O3S	CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N	Aminobenzenesulfonamides	163.926904
Sumatriptan|C07319	296.1427481	-1	[M+H]+	KQKPFRSPSRPDEB-UHFFFAOYSA-N	C14H21N3O2S	CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCN(C)C	Tryptamines and derivatives	168.8903367
Sumatriptan|C07319	278.1321481	-1	[M+H-H2O]+	KQKPFRSPSRPDEB-UHFFFAOYSA-N	C14H21N3O2S	CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCN(C)C	Tryptamines and derivatives	165.6143504
Sumatriptan|C07319	318.1247481	-1	[M+Na]+	KQKPFRSPSRPDEB-UHFFFAOYSA-N	C14H21N3O2S	CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCN(C)C	Tryptamines and derivatives	172.7974001
Sumatriptan|C07319	313.1693481	-1	[M+NH4]+	KQKPFRSPSRPDEB-UHFFFAOYSA-N	C14H21N3O2S	CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCN(C)C	Tryptamines and derivatives	171.9254468
Suprofen|C07320	261.0580153	-1	[M+H]+	MDKGKXOCJGEUJW-UHFFFAOYSA-N	C14H12O3S	CC(C1=CC=C(C=C1)C(=O)C2=CC=CS2)C(=O)O	Aryl-phenylketones	157.5400913
Suprofen|C07320	243.0474153	-1	[M+H-H2O]+	MDKGKXOCJGEUJW-UHFFFAOYSA-N	C14H12O3S	CC(C1=CC=C(C=C1)C(=O)C2=CC=CS2)C(=O)O	Aryl-phenylketones	153.6284476
Suprofen|C07320	283.0400153	-1	[M+Na]+	MDKGKXOCJGEUJW-UHFFFAOYSA-N	C14H12O3S	CC(C1=CC=C(C=C1)C(=O)C2=CC=CS2)C(=O)O	Aryl-phenylketones	162.2228233
Suprofen|C07320	278.0846153	-1	[M+NH4]+	MDKGKXOCJGEUJW-UHFFFAOYSA-N	C14H12O3S	CC(C1=CC=C(C=C1)C(=O)C2=CC=CS2)C(=O)O	Aryl-phenylketones	161.1760411
Ofloxacin|C07321	362.1510845	-1	[M+H]+	GSDSWSVVBLHKDQ-UHFFFAOYSA-N	C18H20FN3O4	CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O	Quinoline carboxylic acids	182.6264307
Ofloxacin|C07321	344.1404845	-1	[M+H-H2O]+	GSDSWSVVBLHKDQ-UHFFFAOYSA-N	C18H20FN3O4	CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O	Quinoline carboxylic acids	179.7096311
Ofloxacin|C07321	384.1330845	-1	[M+Na]+	GSDSWSVVBLHKDQ-UHFFFAOYSA-N	C18H20FN3O4	CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O	Quinoline carboxylic acids	186.0936367
Ofloxacin|C07321	379.1776845	-1	[M+NH4]+	GSDSWSVVBLHKDQ-UHFFFAOYSA-N	C18H20FN3O4	CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O	Quinoline carboxylic acids	185.3209693
Olanzapine|C07322	313.1481678	-1	[M+H]+	WXPNDRBBWZMPQG-UHFFFAOYSA-N	C17H20N4S	CC1=CC2=C(NC3=CC=CC=C3N=C2S1)N4CCN(CC4)C	Benzodiazepines	171.6967629
Olanzapine|C07322	295.1375678	-1	[M+H-H2O]+	WXPNDRBBWZMPQG-UHFFFAOYSA-N	C17H20N4S	CC1=CC2=C(NC3=CC=CC=C3N=C2S1)N4CCN(CC4)C	Benzodiazepines	168.4264935
Olanzapine|C07322	335.1301678	-1	[M+Na]+	WXPNDRBBWZMPQG-UHFFFAOYSA-N	C17H20N4S	CC1=CC2=C(NC3=CC=CC=C3N=C2S1)N4CCN(CC4)C	Benzodiazepines	175.5967646
Olanzapine|C07322	330.1747678	-1	[M+NH4]+	WXPNDRBBWZMPQG-UHFFFAOYSA-N	C17H20N4S	CC1=CC2=C(NC3=CC=CC=C3N=C2S1)N4CCN(CC4)C	Benzodiazepines	174.72641
Olsalazine|C07323	303.0611861	-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	167.8039973
Olsalazine|C07323	285.0505861	-1	[M+H-H2O]+	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	164.4615258
Olsalazine|C07323	325.0431861	-1	[M+Na]+	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	171.7900917
Olsalazine|C07323	320.0877861	-1	[M+NH4]+	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	170.9005267
Omeprazole|C07324	346.1220126	-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	180.7409061
Omeprazole|C07324	328.1114126	-1	[M+H-H2O]+	SUBDBMMJDZJVOS-UHFFFAOYSA-N	C17H19N3O3S	CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC	Sulfinylbenzimidazoles	177.6998249
Omeprazole|C07324	368.1040126	-1	[M+Na]+	SUBDBMMJDZJVOS-UHFFFAOYSA-N	C17H19N3O3S	CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC	Sulfinylbenzimidazoles	184.3594223
Omeprazole|C07324	363.1486126	-1	[M+NH4]+	SUBDBMMJDZJVOS-UHFFFAOYSA-N	C17H19N3O3S	CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC	Sulfinylbenzimidazoles	183.5526849
Ondansetron|C07325	294.1601124	-1	[M+H]+	FELGMEQIXOGIFQ-UHFFFAOYSA-N	C18H19N3O	CC1=NC=CN1CC2CCC3=C(C2=O)C4=CC=CC=C4N3C	Carbazoles	170.3117089
Ondansetron|C07325	276.1495124	-1	[M+H-H2O]+	FELGMEQIXOGIFQ-UHFFFAOYSA-N	C18H19N3O	CC1=NC=CN1CC2CCC3=C(C2=O)C4=CC=CC=C4N3C	Carbazoles	166.7975578
Ondansetron|C07325	316.1421124	-1	[M+Na]+	FELGMEQIXOGIFQ-UHFFFAOYSA-N	C18H19N3O	CC1=NC=CN1CC2CCC3=C(C2=O)C4=CC=CC=C4N3C	Carbazoles	174.5093528
Ondansetron|C07325	311.1867124	-1	[M+NH4]+	FELGMEQIXOGIFQ-UHFFFAOYSA-N	C18H19N3O	CC1=NC=CN1CC2CCC3=C(C2=O)C4=CC=CC=C4N3C	Carbazoles	173.5719084
1,5-Anhydro-D-glucitol|C07326	165.0757736	-1	[M+H]+	MPCAJMNYNOGXPB-SLPGGIOYSA-N	C6H12O5	C1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Monosaccharides	137.6014861
1,5-Anhydro-D-glucitol|C07326	147.0651736	-1	[M+H-H2O]+	MPCAJMNYNOGXPB-SLPGGIOYSA-N	C6H12O5	C1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Monosaccharides	133.1947494
1,5-Anhydro-D-glucitol|C07326	187.0577736	-1	[M+Na]+	MPCAJMNYNOGXPB-SLPGGIOYSA-N	C6H12O5	C1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Monosaccharides	142.8932106
1,5-Anhydro-D-glucitol|C07326	182.1023736	-1	[M+NH4]+	MPCAJMNYNOGXPB-SLPGGIOYSA-N	C6H12O5	C1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	Monosaccharides	141.708707
3-Pyridinaldehyde|C07327	108.0444138	-1	[M+H]+	QJZUKDFHGGYHMC-UHFFFAOYSA-N	C6H5NO	C1=CC(=CN=C1)C=O	Pyridine carboxaldehydes	121.6869827
3-Pyridinaldehyde|C07327	90.0338138	-1	[M+H-H2O]+	QJZUKDFHGGYHMC-UHFFFAOYSA-N	C6H5NO	C1=CC(=CN=C1)C=O	Pyridine carboxaldehydes	116.6645885
3-Pyridinaldehyde|C07327	130.0264138	-1	[M+Na]+	QJZUKDFHGGYHMC-UHFFFAOYSA-N	C6H5NO	C1=CC(=CN=C1)C=O	Pyridine carboxaldehydes	127.7355976
3-Pyridinaldehyde|C07327	125.0710138	-1	[M+NH4]+	QJZUKDFHGGYHMC-UHFFFAOYSA-N	C6H5NO	C1=CC(=CN=C1)C=O	Pyridine carboxaldehydes	126.379959
3-Methylbutanol|C07328	89.0961151	-1	[M+H]+	PHTQWCKDNZKARW-UHFFFAOYSA-N	C5H12O	CC(C)CCO	Primary alcohols	122.2772592
3-Methylbutanol|C07328	71.0855151	-1	[M+H-H2O]+	PHTQWCKDNZKARW-UHFFFAOYSA-N	C5H12O	CC(C)CCO	Primary alcohols	117.8752562
3-Methylbutanol|C07328	111.0781151	-1	[M+Na]+	PHTQWCKDNZKARW-UHFFFAOYSA-N	C5H12O	CC(C)CCO	Primary alcohols	127.5731141
3-Methylbutanol|C07328	106.1227151	-1	[M+NH4]+	PHTQWCKDNZKARW-UHFFFAOYSA-N	C5H12O	CC(C)CCO	Primary alcohols	126.3867338
3-Methylbutanal|C07329	87.08046502	-1	[M+H]+	YGHRJJRRZDOVPD-UHFFFAOYSA-N	C5H10O	CC(C)CC=O	Alpha-hydrogen aldehydes	121.717516
3-Methylbutanal|C07329	69.06986502	-1	[M+H-H2O]+	YGHRJJRRZDOVPD-UHFFFAOYSA-N	C5H10O	CC(C)CC=O	Alpha-hydrogen aldehydes	117.2945046
3-Methylbutanal|C07329	109.062465	-1	[M+Na]+	YGHRJJRRZDOVPD-UHFFFAOYSA-N	C5H10O	CC(C)CC=O	Alpha-hydrogen aldehydes	127.0391679
3-Methylbutanal|C07329	104.107065	-1	[M+NH4]+	YGHRJJRRZDOVPD-UHFFFAOYSA-N	C5H10O	CC(C)CC=O	Alpha-hydrogen aldehydes	125.8469578
3-Methyl-2-butenal|C07330	85.06481494	-1	[M+H]+	SEPQTYODOKLVSB-UHFFFAOYSA-N	C5H8O	CC(=CC=O)C	Enals	120.3174714
3-Methyl-2-butenal|C07330	67.05421494	-1	[M+H-H2O]+	SEPQTYODOKLVSB-UHFFFAOYSA-N	C5H8O	CC(=CC=O)C	Enals	115.8302396
3-Methyl-2-butenal|C07330	107.0468149	-1	[M+Na]+	SEPQTYODOKLVSB-UHFFFAOYSA-N	C5H8O	CC(=CC=O)C	Enals	125.7178298
3-Methyl-2-butenal|C07330	102.0914149	-1	[M+NH4]+	SEPQTYODOKLVSB-UHFFFAOYSA-N	C5H8O	CC(=CC=O)C	Enals	124.5078471
Dibenzylsuccinate|C07332	299.1278092	-1	[M+H]+	ODBOBZHTGBGYCK-UHFFFAOYSA-N	C18H18O4	C1=CC=C(C=C1)COC(=O)CCC(=O)OCC2=CC=CC=C2	Benzyloxycarbonyls	170.3170689
Dibenzylsuccinate|C07332	281.1172092	-1	[M+H-H2O]+	ODBOBZHTGBGYCK-UHFFFAOYSA-N	C18H18O4	C1=CC=C(C=C1)COC(=O)CCC(=O)OCC2=CC=CC=C2	Benzyloxycarbonyls	166.9561399
Dibenzylsuccinate|C07332	321.1098092	-1	[M+Na]+	ODBOBZHTGBGYCK-UHFFFAOYSA-N	C18H18O4	C1=CC=C(C=C1)COC(=O)CCC(=O)OCC2=CC=CC=C2	Benzyloxycarbonyls	174.3265863
Dibenzylsuccinate|C07332	316.1544092	-1	[M+NH4]+	ODBOBZHTGBGYCK-UHFFFAOYSA-N	C18H18O4	C1=CC=C(C=C1)COC(=O)CCC(=O)OCC2=CC=CC=C2	Benzyloxycarbonyls	173.4316557
Oxacillin|C07334	402.1118419	-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	190.5414627
Oxacillin|C07334	384.1012419	-1	[M+H-H2O]+	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	188.0677392
Oxacillin|C07334	424.0938419	-1	[M+Na]+	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	193.4682468
Oxacillin|C07334	419.1384419	-1	[M+NH4]+	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	192.8173613
2-Amino-3-oxo-4-phosphonooxybutyrate|C07335	214.0111383	-1	[M+H]+	LMKSRFWSQAKTOE-VKHMYHEASA-N	C4H8NO7P	C(C(=O)[C@@H](C(=O)O)N)OP(=O)(O)O	Alpha amino acids	144.5931582
2-Amino-3-oxo-4-phosphonooxybutyrate|C07335	196.0005383	-1	[M+H-H2O]+	LMKSRFWSQAKTOE-VKHMYHEASA-N	C4H8NO7P	C(C(=O)[C@@H](C(=O)O)N)OP(=O)(O)O	Alpha amino acids	140.968554
2-Amino-3-oxo-4-phosphonooxybutyrate|C07335	235.9931383	-1	[M+Na]+	LMKSRFWSQAKTOE-VKHMYHEASA-N	C4H8NO7P	C(C(=O)[C@@H](C(=O)O)N)OP(=O)(O)O	Alpha amino acids	148.9302877
2-Amino-3-oxo-4-phosphonooxybutyrate|C07335	231.0377383	-1	[M+NH4]+	LMKSRFWSQAKTOE-VKHMYHEASA-N	C4H8NO7P	C(C(=O)[C@@H](C(=O)O)N)OP(=O)(O)O	Alpha amino acids	147.9609595
Quazepam|C07336	387.03406	-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	180.7247538
Quazepam|C07336	369.02346	-1	[M+H-H2O]+	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	177.7590535
Quazepam|C07336	409.01606	-1	[M+Na]+	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	184.249741
Quazepam|C07336	404.06066	-1	[M+NH4]+	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	183.4642299
(9Z,12Z)-(11S)-11-Hydroperoxyoctadeca-9,12-dienoic acid|C07338	313.2373598	-1	[M+H]+	PLWDMWAXENHPLY-PDBSFCERSA-N	C18H32O4	CCCCC/C=C\[C@@H](/C=C\CCCCCCCC(=O)O)OO	Lineolic acids and derivatives	184.7025679
(9Z,12Z)-(11S)-11-Hydroperoxyoctadeca-9,12-dienoic acid|C07338	295.2267598	-1	[M+H-H2O]+	PLWDMWAXENHPLY-PDBSFCERSA-N	C18H32O4	CCCCC/C=C\[C@@H](/C=C\CCCCCCCC(=O)O)OO	Lineolic acids and derivatives	181.8145889
(9Z,12Z)-(11S)-11-Hydroperoxyoctadeca-9,12-dienoic acid|C07338	335.2193598	-1	[M+Na]+	PLWDMWAXENHPLY-PDBSFCERSA-N	C18H32O4	CCCCC/C=C\[C@@H](/C=C\CCCCCCCC(=O)O)OO	Lineolic acids and derivatives	188.1421361
(9Z,12Z)-(11S)-11-Hydroperoxyoctadeca-9,12-dienoic acid|C07338	330.2639598	-1	[M+NH4]+	PLWDMWAXENHPLY-PDBSFCERSA-N	C18H32O4	CCCCC/C=C\[C@@H](/C=C\CCCCCCCC(=O)O)OO	Lineolic acids and derivatives	187.3749787
Quinacrine|C07339	400.2150405	-1	[M+H]+	GPKJTRJOBQGKQK-UHFFFAOYSA-N	C23H30ClN3O	CCN(CC)CCCC(C)NC1=C2C=C(C=CC2=NC3=C1C=CC(=C3)Cl)OC	Acridines	197.7757008
Quinacrine|C07339	382.2044405	-1	[M+H-H2O]+	GPKJTRJOBQGKQK-UHFFFAOYSA-N	C23H30ClN3O	CCN(CC)CCCC(C)NC1=C2C=C(C=CC2=NC3=C1C=CC(=C3)Cl)OC	Acridines	195.2509323
Quinacrine|C07339	422.1970405	-1	[M+Na]+	GPKJTRJOBQGKQK-UHFFFAOYSA-N	C23H30ClN3O	CCN(CC)CCCC(C)NC1=C2C=C(C=CC2=NC3=C1C=CC(=C3)Cl)OC	Acridines	200.7685977
Quinacrine|C07339	417.2416405	-1	[M+NH4]+	GPKJTRJOBQGKQK-UHFFFAOYSA-N	C23H30ClN3O	CCN(CC)CCCC(C)NC1=C2C=C(C=CC2=NC3=C1C=CC(=C3)Cl)OC	Acridines	200.1024433
Quinapril hydrochloride|C07340	475.19945	-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	211.6551777
Quinapril hydrochloride|C07340	457.18885	-1	[M+H-H2O]+	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	209.6016731
Quinapril hydrochloride|C07340	497.18145	-1	[M+Na]+	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	214.0703395
Quinapril hydrochloride|C07340	492.22605	-1	[M+NH4]+	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	213.5346549
Oxamniquine|C07341	280.1655917	-1	[M+H]+	XCGYUJZMCCFSRP-UHFFFAOYSA-N	C14H21N3O3	CC(C)NCC1CCC2=CC(=C(C=C2N1)[N+](=O)[O-])CO	Nitroquinolines and derivatives	166.6643779
Oxamniquine|C07341	262.1549917	-1	[M+H-H2O]+	XCGYUJZMCCFSRP-UHFFFAOYSA-N	C14H21N3O3	CC(C)NCC1CCC2=CC(=C(C=C2N1)[N+](=O)[O-])CO	Nitroquinolines and derivatives	163.3211693
Oxamniquine|C07341	302.1475917	-1	[M+Na]+	XCGYUJZMCCFSRP-UHFFFAOYSA-N	C14H21N3O3	CC(C)NCC1CCC2=CC(=C(C=C2N1)[N+](=O)[O-])CO	Nitroquinolines and derivatives	170.6533255
Oxamniquine|C07341	297.1921917	-1	[M+NH4]+	XCGYUJZMCCFSRP-UHFFFAOYSA-N	C14H21N3O3	CC(C)NCC1CCC2=CC(=C(C=C2N1)[N+](=O)[O-])CO	Nitroquinolines and derivatives	169.7629311
Quinethazone|C07342	290.03609	-1	[M+H]+	AGMMTXLNIQSRCG-UHFFFAOYSA-N	C10H12ClN3O3S	CCC1NC2=CC(=C(C=C2C(=O)N1)S(=O)(=O)N)Cl	Quinazolines	162.1244706
Quinethazone|C07342	272.02549	-1	[M+H-H2O]+	AGMMTXLNIQSRCG-UHFFFAOYSA-N	C10H12ClN3O3S	CCC1NC2=CC(=C(C=C2C(=O)N1)S(=O)(=O)N)Cl	Quinazolines	158.6898426
Quinethazone|C07342	312.01809	-1	[M+Na]+	AGMMTXLNIQSRCG-UHFFFAOYSA-N	C10H12ClN3O3S	CCC1NC2=CC(=C(C=C2C(=O)N1)S(=O)(=O)N)Cl	Quinazolines	166.2234357
Quinethazone|C07342	307.06269	-1	[M+NH4]+	AGMMTXLNIQSRCG-UHFFFAOYSA-N	C10H12ClN3O3S	CCC1NC2=CC(=C(C=C2C(=O)N1)S(=O)(=O)N)Cl	Quinazolines	165.3083913
2-Hydroxyphytanoyl-CoA|C07343	1078.40969	-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	311.1687365
2-Hydroxyphytanoyl-CoA|C07343	1060.39909	-1	[M+H-H2O]+	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	311.6237627
2-Hydroxyphytanoyl-CoA|C07343	1100.39169	-1	[M+Na]+	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	310.578538
2-Hydroxyphytanoyl-CoA|C07343	1095.43629	-1	[M+NH4]+	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	310.7148923
3-Hydroxyquinine|C07344	341.1859928	-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	184.2289235
3-Hydroxyquinine|C07344	323.1753928	-1	[M+H-H2O]+	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	181.0741295
3-Hydroxyquinine|C07344	363.1679928	-1	[M+Na]+	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	187.9875072
3-Hydroxyquinine|C07344	358.2125928	-1	[M+NH4]+	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	187.1490738
Betaine aldehyde hydrate|C07345	121.1097538	-1	[M+H]+	HEHORKLRCFPRON-UHFFFAOYSA-N	C5H14NO2	C[N+](C)(C)CC(O)O	Cholines	124.4017069
Betaine aldehyde hydrate|C07345	103.0991538	-1	[M+H-H2O]+	HEHORKLRCFPRON-UHFFFAOYSA-N	C5H14NO2	C[N+](C)(C)CC(O)O	Cholines	120.4481733
Betaine aldehyde hydrate|C07345	143.0917538	-1	[M+Na]+	HEHORKLRCFPRON-UHFFFAOYSA-N	C5H14NO2	C[N+](C)(C)CC(O)O	Cholines	129.1473825
Betaine aldehyde hydrate|C07345	138.1363538	-1	[M+NH4]+	HEHORKLRCFPRON-UHFFFAOYSA-N	C5H14NO2	C[N+](C)(C)CC(O)O	Cholines	128.0852887
Oxandrolone|C07346	307.2267951	-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	176.1172549
Oxandrolone|C07346	289.2161951	-1	[M+H-H2O]+	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	173.0317061
Oxandrolone|C07346	329.2087951	-1	[M+Na]+	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	179.7950033
Oxandrolone|C07346	324.2533951	-1	[M+NH4]+	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	178.9744405
Thiophene-2-carbonyl-CoA|C07347	878.105145	-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	257.6767845
Thiophene-2-carbonyl-CoA|C07347	860.094545	-1	[M+H-H2O]+	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	258.0764173
Thiophene-2-carbonyl-CoA|C07347	900.087145	-1	[M+Na]+	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	257.1247663
Thiophene-2-carbonyl-CoA|C07347	895.131745	-1	[M+NH4]+	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	257.2553295
5-Hydroxythiophene-2-carbonyl-CoA|C07348	894.1000596	-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	258.1649938
5-Hydroxythiophene-2-carbonyl-CoA|C07348	876.0894596	-1	[M+H-H2O]+	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	258.6397419
5-Hydroxythiophene-2-carbonyl-CoA|C07348	916.0820596	-1	[M+Na]+	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	257.5228687
5-Hydroxythiophene-2-carbonyl-CoA|C07348	911.1266596	-1	[M+NH4]+	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	257.6735923
3'-Demethylstaurosporine|C07349	453.1921408	-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	209.3605894
3'-Demethylstaurosporine|C07349	435.1815408	-1	[M+H-H2O]+	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	207.0565945
3'-Demethylstaurosporine|C07349	475.1741408	-1	[M+Na]+	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	212.0823358
3'-Demethylstaurosporine|C07349	470.2187408	-1	[M+NH4]+	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	211.4774619
Phlorisovalerophenone|C07350	211.096509	-1	[M+H]+	VSDWHZGJGWMIRN-UHFFFAOYSA-N	C11H14O4	CC(C)CC(=O)C1=C(C=C(C=C1O)O)O	Alkyl-phenylketones	146.2929271
Phlorisovalerophenone|C07350	193.085909	-1	[M+H-H2O]+	VSDWHZGJGWMIRN-UHFFFAOYSA-N	C11H14O4	CC(C)CC(=O)C1=C(C=C(C=C1O)O)O	Alkyl-phenylketones	142.3022345
Phlorisovalerophenone|C07350	233.078509	-1	[M+Na]+	VSDWHZGJGWMIRN-UHFFFAOYSA-N	C11H14O4	CC(C)CC(=O)C1=C(C=C(C=C1O)O)O	Alkyl-phenylketones	151.0748264
Phlorisovalerophenone|C07350	228.123109	-1	[M+NH4]+	VSDWHZGJGWMIRN-UHFFFAOYSA-N	C11H14O4	CC(C)CC(=O)C1=C(C=C(C=C1O)O)O	Alkyl-phenylketones	150.0054366
Phlorisobutyrophenone|C07351	197.080859	-1	[M+H]+	BNEBXEZRBLYBCZ-UHFFFAOYSA-N	C10H12O4	CC(C)C(=O)C1=C(C=C(C=C1O)O)O	Alkyl-phenylketones	142.2640404
Phlorisobutyrophenone|C07351	179.070259	-1	[M+H-H2O]+	BNEBXEZRBLYBCZ-UHFFFAOYSA-N	C10H12O4	CC(C)C(=O)C1=C(C=C(C=C1O)O)O	Alkyl-phenylketones	138.1442263
Phlorisobutyrophenone|C07351	219.062859	-1	[M+Na]+	BNEBXEZRBLYBCZ-UHFFFAOYSA-N	C10H12O4	CC(C)C(=O)C1=C(C=C(C=C1O)O)O	Alkyl-phenylketones	147.2040882
Phlorisobutyrophenone|C07351	214.107459	-1	[M+NH4]+	BNEBXEZRBLYBCZ-UHFFFAOYSA-N	C10H12O4	CC(C)C(=O)C1=C(C=C(C=C1O)O)O	Alkyl-phenylketones	146.0989975
(7S,8S)-DiHODE|C07354	313.2373598	-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	185.1313337
(7S,8S)-DiHODE|C07354	295.2267598	-1	[M+H-H2O]+	NMONGVDUESEHOK-MPOZZNMKSA-N	C18H32O4	CCCCC/C=C\C/C=C\[C@@H]([C@H](CCCCCC(=O)O)O)O	Lineolic acids and derivatives	182.2546518
(7S,8S)-DiHODE|C07354	335.2193598	-1	[M+Na]+	NMONGVDUESEHOK-MPOZZNMKSA-N	C18H32O4	CCCCC/C=C\C/C=C\[C@@H]([C@H](CCCCCC(=O)O)O)O	Lineolic acids and derivatives	188.5568125
(7S,8S)-DiHODE|C07354	330.2639598	-1	[M+NH4]+	NMONGVDUESEHOK-MPOZZNMKSA-N	C18H32O4	CCCCC/C=C\C/C=C\[C@@H]([C@H](CCCCCC(=O)O)O)O	Lineolic acids and derivatives	187.7928599
(9Z)-(7S,8S)-Dihydroxyoctadecenoic acid|C07355	315.2530098	-1	[M+H]+	WBZXABQRBWTVNN-JINBKUQRSA-N	C18H34O4	CCCCCCCC/C=C\[C@@H]([C@@H](CCCCCC(=O)O)O)O	Long-chain fatty acids	187.0193613
(9Z)-(7S,8S)-Dihydroxyoctadecenoic acid|C07355	297.2424098	-1	[M+H-H2O]+	WBZXABQRBWTVNN-JINBKUQRSA-N	C18H34O4	CCCCCCCC/C=C\[C@@H]([C@@H](CCCCCC(=O)O)O)O	Long-chain fatty acids	184.2040064
(9Z)-(7S,8S)-Dihydroxyoctadecenoic acid|C07355	337.2350098	-1	[M+Na]+	WBZXABQRBWTVNN-JINBKUQRSA-N	C18H34O4	CCCCCCCC/C=C\[C@@H]([C@@H](CCCCCC(=O)O)O)O	Long-chain fatty acids	190.3703196
(9Z)-(7S,8S)-Dihydroxyoctadecenoic acid|C07355	332.2796098	-1	[M+NH4]+	WBZXABQRBWTVNN-JINBKUQRSA-N	C18H34O4	CCCCCCCC/C=C\[C@@H]([C@@H](CCCCCC(=O)O)O)O	Long-chain fatty acids	189.6231333
Oxaprozin|C07356	294.1124935	-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	168.8100533
Oxaprozin|C07356	276.1018935	-1	[M+H-H2O]+	OFPXSFXSNFPTHF-UHFFFAOYSA-N	C18H15NO3	C1=CC=C(C=C1)C2=C(OC(=N2)CCC(=O)O)C3=CC=CC=C3	Phenyl-1,3-oxazoles	165.2111963
Oxaprozin|C07356	316.0944935	-1	[M+Na]+	OFPXSFXSNFPTHF-UHFFFAOYSA-N	C18H15NO3	C1=CC=C(C=C1)C2=C(OC(=N2)CCC(=O)O)C3=CC=CC=C3	Phenyl-1,3-oxazoles	173.1097529
Oxaprozin|C07356	311.1390935	-1	[M+NH4]+	OFPXSFXSNFPTHF-UHFFFAOYSA-N	C18H15NO3	C1=CC=C(C=C1)C2=C(OC(=N2)CCC(=O)O)C3=CC=CC=C3	Phenyl-1,3-oxazoles	172.1494315
(9Z,12Z,15Z)-(7S,8S)-Dihydroxyoctadeca-9,12,15-trienoic acid|C07357	311.2217097	-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	183.6245623
(9Z,12Z,15Z)-(7S,8S)-Dihydroxyoctadeca-9,12,15-trienoic acid|C07357	293.2111097	-1	[M+H-H2O]+	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	180.6729921
(9Z,12Z,15Z)-(7S,8S)-Dihydroxyoctadeca-9,12,15-trienoic acid|C07357	333.2037097	-1	[M+Na]+	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	187.141103
(9Z,12Z,15Z)-(7S,8S)-Dihydroxyoctadeca-9,12,15-trienoic acid|C07357	328.2483097	-1	[M+NH4]+	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	186.3566566
Oxazepam|C07359	287.0582054	-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	163.2001232
Oxazepam|C07359	269.0476054	-1	[M+H-H2O]+	ADIMAYPTOBDMTL-UHFFFAOYSA-N	C15H11ClN2O2	C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O	1,4-benzodiazepines	159.4076874
Oxazepam|C07359	309.0402054	-1	[M+Na]+	ADIMAYPTOBDMTL-UHFFFAOYSA-N	C15H11ClN2O2	C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O	1,4-benzodiazepines	167.7359648
Oxazepam|C07359	304.0848054	-1	[M+NH4]+	ADIMAYPTOBDMTL-UHFFFAOYSA-N	C15H11ClN2O2	C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O	1,4-benzodiazepines	166.7224261
Oxybutynin|C07360	358.2376941	-1	[M+H]+	XIQVNETUBQGFHX-UHFFFAOYSA-N	C22H31NO3	CCN(CC)CC#CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O	Benzene and substituted derivatives	187.9238422
Oxybutynin|C07360	340.2270941	-1	[M+H-H2O]+	XIQVNETUBQGFHX-UHFFFAOYSA-N	C22H31NO3	CCN(CC)CC#CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O	Benzene and substituted derivatives	185.2008719
Oxybutynin|C07360	380.2196941	-1	[M+Na]+	XIQVNETUBQGFHX-UHFFFAOYSA-N	C22H31NO3	CCN(CC)CC#CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O	Benzene and substituted derivatives	191.1568196
Oxybutynin|C07360	375.2642941	-1	[M+NH4]+	XIQVNETUBQGFHX-UHFFFAOYSA-N	C22H31NO3	CCN(CC)CC#CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O	Benzene and substituted derivatives	190.436726
Piperacillin sodium|C07361	540.1523637	-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	225.5243091
Piperacillin sodium|C07361	522.1417637	-1	[M+H-H2O]+	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	224.1664498
Piperacillin sodium|C07361	562.1343637	-1	[M+Na]+	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	227.0944455
Piperacillin sodium|C07361	557.1789637	-1	[M+NH4]+	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	226.7488531
Pipobroman|C07362	354.9651521	-1	[M+H]+	NJBFOOCLYDNZJN-UHFFFAOYSA-N	C10H16Br2N2O2	C1CN(CCN1C(=O)CCBr)C(=O)CCBr	Piperazines	166.620497
Pipobroman|C07362	336.9545521	-1	[M+H-H2O]+	NJBFOOCLYDNZJN-UHFFFAOYSA-N	C10H16Br2N2O2	C1CN(CCN1C(=O)CCBr)C(=O)CCBr	Piperazines	163.8715275
Pipobroman|C07362	376.9471521	-1	[M+Na]+	NJBFOOCLYDNZJN-UHFFFAOYSA-N	C10H16Br2N2O2	C1CN(CCN1C(=O)CCBr)C(=O)CCBr	Piperazines	169.8822538
Pipobroman|C07362	371.9917521	-1	[M+NH4]+	NJBFOOCLYDNZJN-UHFFFAOYSA-N	C10H16Br2N2O2	C1CN(CCN1C(=O)CCBr)C(=O)CCBr	Piperazines	169.1559575
Oxymetazoline|C07363	261.1961636	-1	[M+H]+	WYWIFABBXFUGLM-UHFFFAOYSA-N	C16H24N2O	CC1=CC(=C(C(=C1CC2=NCCN2)C)O)C(C)(C)C	Xylenols	159.7452312
Oxymetazoline|C07363	243.1855636	-1	[M+H-H2O]+	WYWIFABBXFUGLM-UHFFFAOYSA-N	C16H24N2O	CC1=CC(=C(C(=C1CC2=NCCN2)C)O)C(C)(C)C	Xylenols	156.1329475
Oxymetazoline|C07363	283.1781636	-1	[M+Na]+	WYWIFABBXFUGLM-UHFFFAOYSA-N	C16H24N2O	CC1=CC(=C(C(=C1CC2=NCCN2)C)O)C(C)(C)C	Xylenols	164.0641092
Oxymetazoline|C07363	278.2227636	-1	[M+NH4]+	WYWIFABBXFUGLM-UHFFFAOYSA-N	C16H24N2O	CC1=CC(=C(C(=C1CC2=NCCN2)C)O)C(C)(C)C	Xylenols	163.099199
Prazepam|C07366	325.110241	-1	[M+H]+	MWQCHHACWWAQLJ-UHFFFAOYSA-N	C19H17ClN2O	C1CC1CN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4	1,4-benzodiazepines	175.5072047
Prazepam|C07366	307.099641	-1	[M+H-H2O]+	MWQCHHACWWAQLJ-UHFFFAOYSA-N	C19H17ClN2O	C1CC1CN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4	1,4-benzodiazepines	172.2120823
Prazepam|C07366	347.092241	-1	[M+Na]+	MWQCHHACWWAQLJ-UHFFFAOYSA-N	C19H17ClN2O	C1CC1CN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4	1,4-benzodiazepines	179.4360045
Prazepam|C07366	342.136841	-1	[M+NH4]+	MWQCHHACWWAQLJ-UHFFFAOYSA-N	C19H17ClN2O	C1CC1CN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4	1,4-benzodiazepines	178.5593051
Praziquantel|C07367	313.1910782	-1	[M+H]+	FSVJFNAIGNNGKK-UHFFFAOYSA-N	C19H24N2O2	C1CCC(CC1)C(=O)N2CC3C4=CC=CC=C4CCN3C(=O)C2	Tetrahydroisoquinolines	175.654934
Praziquantel|C07367	295.1804782	-1	[M+H-H2O]+	FSVJFNAIGNNGKK-UHFFFAOYSA-N	C19H24N2O2	C1CCC(CC1)C(=O)N2CC3C4=CC=CC=C4CCN3C(=O)C2	Tetrahydroisoquinolines	172.6549687
Praziquantel|C07367	335.1730782	-1	[M+Na]+	FSVJFNAIGNNGKK-UHFFFAOYSA-N	C19H24N2O2	C1CCC(CC1)C(=O)N2CC3C4=CC=CC=C4CCN3C(=O)C2	Tetrahydroisoquinolines	179.2251473
Praziquantel|C07367	330.2176782	-1	[M+NH4]+	FSVJFNAIGNNGKK-UHFFFAOYSA-N	C19H24N2O2	C1CCC(CC1)C(=O)N2CC3C4=CC=CC=C4CCN3C(=O)C2	Tetrahydroisoquinolines	178.4291205
Prazosin|C07368	384.1666543	-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	191.0198851
Prazosin|C07368	366.1560543	-1	[M+H-H2O]+	IENZQIKPVFGBNW-UHFFFAOYSA-N	C19H21N5O4	COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4=CC=CO4)N)OC	N-arylpiperazines	188.350609
Prazosin|C07368	406.1486543	-1	[M+Na]+	IENZQIKPVFGBNW-UHFFFAOYSA-N	C19H21N5O4	COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4=CC=CO4)N)OC	N-arylpiperazines	194.184612
Prazosin|C07368	401.1932543	-1	[M+NH4]+	IENZQIKPVFGBNW-UHFFFAOYSA-N	C19H21N5O4	COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4=CC=CO4)N)OC	N-arylpiperazines	193.4801623
Prednisolone|C07369	361.2009742	-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	188.0577806
Prednisolone|C07369	343.1903742	-1	[M+H-H2O]+	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	185.3473959
Prednisolone|C07369	383.1829742	-1	[M+Na]+	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	191.275687
Prednisolone|C07369	378.2275742	-1	[M+NH4]+	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	190.5589626
Prednisone|C07370	359.1853241	-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	186.2518559
Prednisone|C07370	341.1747241	-1	[M+H-H2O]+	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	183.4904929
Prednisone|C07370	381.1673241	-1	[M+Na]+	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	189.5318765
Prednisone|C07370	376.2119241	-1	[M+NH4]+	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	188.8011609
Primidone|C07371	219.1128278	-1	[M+H]+	DQMZLTXERSFNPB-UHFFFAOYSA-N	C12H14N2O2	CCC1(C(=O)NCNC1=O)C2=CC=CC=C2	Hydropyrimidines	148.4517198
Primidone|C07371	201.1022278	-1	[M+H-H2O]+	DQMZLTXERSFNPB-UHFFFAOYSA-N	C12H14N2O2	CCC1(C(=O)NCNC1=O)C2=CC=CC=C2	Hydropyrimidines	144.2723305
Primidone|C07371	241.0948278	-1	[M+Na]+	DQMZLTXERSFNPB-UHFFFAOYSA-N	C12H14N2O2	CCC1(C(=O)NCNC1=O)C2=CC=CC=C2	Hydropyrimidines	153.4630615
Primidone|C07371	236.1394278	-1	[M+NH4]+	DQMZLTXERSFNPB-UHFFFAOYSA-N	C12H14N2O2	CCC1(C(=O)NCNC1=O)C2=CC=CC=C2	Hydropyrimidines	152.3420343
Probenecid|C07372	286.1107792	-1	[M+H]+	DBABZHXKTCFAPX-UHFFFAOYSA-N	C13H19NO4S	CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)O	Benzenesulfonamides	165.8131101
Probenecid|C07372	268.1001792	-1	[M+H-H2O]+	DBABZHXKTCFAPX-UHFFFAOYSA-N	C13H19NO4S	CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)O	Benzenesulfonamides	162.5617314
Probenecid|C07372	308.0927792	-1	[M+Na]+	DBABZHXKTCFAPX-UHFFFAOYSA-N	C13H19NO4S	CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)O	Benzenesulfonamides	169.6906056
Probenecid|C07372	303.1373792	-1	[M+NH4]+	DBABZHXKTCFAPX-UHFFFAOYSA-N	C13H19NO4S	CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)O	Benzenesulfonamides	168.8252736
Probucol|C07373	517.3168732	-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	222.4556286
Probucol|C07373	499.3062732	-1	[M+H-H2O]+	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	221.2674961
Probucol|C07373	539.2988732	-1	[M+Na]+	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	223.8366681
Probucol|C07373	534.3434732	-1	[M+NH4]+	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	223.5319717
Procaine|C07375	237.159778	-1	[M+H]+	MFDFERRIHVXMIY-UHFFFAOYSA-N	C13H20N2O2	CCN(CC)CCOC(=O)C1=CC=C(C=C1)N	Benzoic acid esters	155.4528545
Procaine|C07375	219.149178	-1	[M+H-H2O]+	MFDFERRIHVXMIY-UHFFFAOYSA-N	C13H20N2O2	CCN(CC)CCOC(=O)C1=CC=C(C=C1)N	Benzoic acid esters	151.8421584
Procaine|C07375	259.141778	-1	[M+Na]+	MFDFERRIHVXMIY-UHFFFAOYSA-N	C13H20N2O2	CCN(CC)CCOC(=O)C1=CC=C(C=C1)N	Benzoic acid esters	159.7706103
Procaine|C07375	254.186378	-1	[M+NH4]+	MFDFERRIHVXMIY-UHFFFAOYSA-N	C13H20N2O2	CCN(CC)CCOC(=O)C1=CC=C(C=C1)N	Benzoic acid esters	158.8058769
Procarbazine hydrochloride|C07376	258.1367901	-1	[M+H]+	DERJYEZSLHIUKF-UHFFFAOYSA-N	C12H20ClN3O	CC(C)NC(=O)C1=CC=C(C=C1)CNNC.Cl	Benzamides	159.540065
Procarbazine hydrochloride|C07376	240.1261901	-1	[M+H-H2O]+	DERJYEZSLHIUKF-UHFFFAOYSA-N	C12H20ClN3O	CC(C)NC(=O)C1=CC=C(C=C1)CNNC.Cl	Benzamides	155.972013
Procarbazine hydrochloride|C07376	280.1187901	-1	[M+Na]+	DERJYEZSLHIUKF-UHFFFAOYSA-N	C12H20ClN3O	CC(C)NC(=O)C1=CC=C(C=C1)CNNC.Cl	Benzamides	163.8041729
Procarbazine hydrochloride|C07376	275.1633901	-1	[M+NH4]+	DERJYEZSLHIUKF-UHFFFAOYSA-N	C12H20ClN3O	CC(C)NC(=O)C1=CC=C(C=C1)CNNC.Cl	Benzamides	162.8516846
Procyclidine|C07378	288.2322148	-1	[M+H]+	WYDUSKDSKCASEF-UHFFFAOYSA-N	C19H29NO	C1CCC(CC1)C(CCN2CCCC2)(C3=CC=CC=C3)O	Aralkylamines	171.5101593
Procyclidine|C07378	270.2216148	-1	[M+H-H2O]+	WYDUSKDSKCASEF-UHFFFAOYSA-N	C19H29NO	C1CCC(CC1)C(CCN2CCCC2)(C3=CC=CC=C3)O	Aralkylamines	168.172777
Procyclidine|C07378	310.2142148	-1	[M+Na]+	WYDUSKDSKCASEF-UHFFFAOYSA-N	C19H29NO	C1CCC(CC1)C(CCN2CCCC2)(C3=CC=CC=C3)O	Aralkylamines	175.4930514
Procyclidine|C07378	305.2588148	-1	[M+NH4]+	WYDUSKDSKCASEF-UHFFFAOYSA-N	C19H29NO	C1CCC(CC1)C(CCN2CCCC2)(C3=CC=CC=C3)O	Aralkylamines	174.6039201
Promazine|C07379	285.1420198	-1	[M+H]+	ZGUGWUXLJSTTMA-UHFFFAOYSA-N	C17H20N2S	CN(C)CCCN1C2=CC=CC=C2SC3=CC=CC=C31	Phenothiazines	165.7806977
Promazine|C07379	267.1314198	-1	[M+H-H2O]+	ZGUGWUXLJSTTMA-UHFFFAOYSA-N	C17H20N2S	CN(C)CCCN1C2=CC=CC=C2SC3=CC=CC=C31	Phenothiazines	162.4567201
Promazine|C07379	307.1240198	-1	[M+Na]+	ZGUGWUXLJSTTMA-UHFFFAOYSA-N	C17H20N2S	CN(C)CCCN1C2=CC=CC=C2SC3=CC=CC=C31	Phenothiazines	169.746756
Promazine|C07379	302.1686198	-1	[M+NH4]+	ZGUGWUXLJSTTMA-UHFFFAOYSA-N	C17H20N2S	CN(C)CCCN1C2=CC=CC=C2SC3=CC=CC=C31	Phenothiazines	168.8614649
Propafenone|C07381	342.2063939	-1	[M+H]+	JWHAUXFOSRPERK-UHFFFAOYSA-N	C21H27NO3	CCCNCC(COC1=CC=CC=C1C(=O)CCC2=CC=CC=C2)O	Linear 1,3-diarylpropanoids	185.7141162
Propafenone|C07381	324.1957939	-1	[M+H-H2O]+	JWHAUXFOSRPERK-UHFFFAOYSA-N	C21H27NO3	CCCNCC(COC1=CC=CC=C1C(=O)CCC2=CC=CC=C2)O	Linear 1,3-diarylpropanoids	182.7390222
Propafenone|C07381	364.1883939	-1	[M+Na]+	JWHAUXFOSRPERK-UHFFFAOYSA-N	C21H27NO3	CCCNCC(COC1=CC=CC=C1C(=O)CCC2=CC=CC=C2)O	Linear 1,3-diarylpropanoids	189.2531438
Propafenone|C07381	359.2329939	-1	[M+NH4]+	JWHAUXFOSRPERK-UHFFFAOYSA-N	C21H27NO3	CCCNCC(COC1=CC=CC=C1C(=O)CCC2=CC=CC=C2)O	Linear 1,3-diarylpropanoids	188.4642236
Proparacaine|C07383	295.2016429	-1	[M+H]+	KCLANYCVBBTKTO-UHFFFAOYSA-N	C16H26N2O3	CCCOC1=C(C=C(C=C1)C(=O)OCCN(CC)CC)N	Benzoic acid esters	172.2051726
Proparacaine|C07383	277.1910429	-1	[M+H-H2O]+	KCLANYCVBBTKTO-UHFFFAOYSA-N	C16H26N2O3	CCCOC1=C(C=C(C=C1)C(=O)OCCN(CC)CC)N	Benzoic acid esters	169.1662021
Proparacaine|C07383	317.1836429	-1	[M+Na]+	KCLANYCVBBTKTO-UHFFFAOYSA-N	C16H26N2O3	CCCOC1=C(C=C(C=C1)C(=O)OCCN(CC)CC)N	Benzoic acid esters	175.8247644
Proparacaine|C07383	312.2282429	-1	[M+NH4]+	KCLANYCVBBTKTO-UHFFFAOYSA-N	C16H26N2O3	CCCOC1=C(C=C(C=C1)C(=O)OCCN(CC)CC)N	Benzoic acid esters	175.0174378
Propiomazine hydrochloride|C07384	377.1449123	-1	[M+H]+	UGVNGSMLNPWNNA-UHFFFAOYSA-N	C20H25ClN2OS	CCC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CC(C)N(C)C.Cl	Phenothiazines	186.7818466
Propiomazine hydrochloride|C07384	359.1343123	-1	[M+H-H2O]+	UGVNGSMLNPWNNA-UHFFFAOYSA-N	C20H25ClN2OS	CCC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CC(C)N(C)C.Cl	Phenothiazines	184.0193659
Propiomazine hydrochloride|C07384	399.1269123	-1	[M+Na]+	UGVNGSMLNPWNNA-UHFFFAOYSA-N	C20H25ClN2OS	CCC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CC(C)N(C)C.Cl	Phenothiazines	190.0624739
Propiomazine hydrochloride|C07384	394.1715123	-1	[M+NH4]+	UGVNGSMLNPWNNA-UHFFFAOYSA-N	C20H25ClN2OS	CCC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CC(C)N(C)C.Cl	Phenothiazines	189.331693
Pyrantel pamoate|C07389	595.1897579	-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	239.8908003
Pyrantel pamoate|C07389	577.1791579	-1	[M+H-H2O]+	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	238.535393
Pyrantel pamoate|C07389	617.1717579	-1	[M+Na]+	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	241.4584255
Pyrantel pamoate|C07389	612.2163579	-1	[M+NH4]+	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	241.1133497
Pyrimethamine|C07391	249.0901742	-1	[M+H]+	WKSAUQYGYAYLPV-UHFFFAOYSA-N	C12H13ClN4	CCC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)Cl	Aminopyrimidines and derivatives	155.8317188
Pyrimethamine|C07391	231.0795742	-1	[M+H-H2O]+	WKSAUQYGYAYLPV-UHFFFAOYSA-N	C12H13ClN4	CCC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)Cl	Aminopyrimidines and derivatives	151.9022767
Pyrimethamine|C07391	271.0721742	-1	[M+Na]+	WKSAUQYGYAYLPV-UHFFFAOYSA-N	C12H13ClN4	CCC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)Cl	Aminopyrimidines and derivatives	160.5361788
Pyrimethamine|C07391	266.1167742	-1	[M+NH4]+	WKSAUQYGYAYLPV-UHFFFAOYSA-N	C12H13ClN4	CCC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)Cl	Aminopyrimidines and derivatives	159.4844994
Oxymetholone|C07393	333.2424451	-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	183.1585168
Oxymetholone|C07393	315.2318451	-1	[M+H-H2O]+	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	180.3581531
Oxymetholone|C07393	355.2244451	-1	[M+Na]+	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	186.488604
Oxymetholone|C07393	350.2690451	-1	[M+NH4]+	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	185.7463678
Paclitaxel|C07394	854.3382557	-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	282.0908567
Paclitaxel|C07394	836.3276557	-1	[M+H-H2O]+	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	282.0636001
Paclitaxel|C07394	876.3202557	-1	[M+Na]+	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	282.0656121
Paclitaxel|C07394	871.3648557	-1	[M+NH4]+	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	282.0768852
Pamidronate|C07395	236.008375	-1	[M+H]+	WRUUGTRCQOWXEG-UHFFFAOYSA-N	C3H11NO7P2	C(CN)C(O)(P(=O)(O)O)P(=O)(O)O	Bisphosphonates	148.1434045
Pamidronate|C07395	217.997775	-1	[M+H-H2O]+	WRUUGTRCQOWXEG-UHFFFAOYSA-N	C3H11NO7P2	C(CN)C(O)(P(=O)(O)O)P(=O)(O)O	Bisphosphonates	144.7298922
Pamidronate|C07395	257.990375	-1	[M+Na]+	WRUUGTRCQOWXEG-UHFFFAOYSA-N	C3H11NO7P2	C(CN)C(O)(P(=O)(O)O)P(=O)(O)O	Bisphosphonates	152.2218165
Pamidronate|C07395	253.034975	-1	[M+NH4]+	WRUUGTRCQOWXEG-UHFFFAOYSA-N	C3H11NO7P2	C(CN)C(O)(P(=O)(O)O)P(=O)(O)O	Bisphosphonates	151.3109088
Quetiapine|C07397	384.1740482	-1	[M+H]+	URKOMYMAXPYINW-UHFFFAOYSA-N	C21H25N3O2S	C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42	Dibenzothiazepines	190.068788
Quetiapine|C07397	366.1634482	-1	[M+H-H2O]+	URKOMYMAXPYINW-UHFFFAOYSA-N	C21H25N3O2S	C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42	Dibenzothiazepines	187.6300284
Quetiapine|C07397	406.1560482	-1	[M+Na]+	URKOMYMAXPYINW-UHFFFAOYSA-N	C21H25N3O2S	C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42	Dibenzothiazepines	192.9534891
Quetiapine|C07397	401.2006482	-1	[M+NH4]+	URKOMYMAXPYINW-UHFFFAOYSA-N	C21H25N3O2S	C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42	Dibenzothiazepines	192.3120346
Quinapril|C07398	439.2227723	-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	208.1899405
Quinapril|C07398	421.2121723	-1	[M+H-H2O]+	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	205.9791914
Quinapril|C07398	461.2047723	-1	[M+Na]+	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	210.7971008
Quinapril|C07398	456.2493723	-1	[M+NH4]+	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	210.2181318
Pralidoxime|C07400	138.078788	-1	[M+H]+	JBKPUQTUERUYQE-VOTSOKGWSA-O	C7H9N2O	CN\1C=CC=C/C1=C\[NH+]=O	Dihydropyridines	127.3035949
Pralidoxime|C07400	120.068188	-1	[M+H-H2O]+	JBKPUQTUERUYQE-VOTSOKGWSA-O	C7H9N2O	CN\1C=CC=C/C1=C\[NH+]=O	Dihydropyridines	122.5652587
Pralidoxime|C07400	160.060788	-1	[M+Na]+	JBKPUQTUERUYQE-VOTSOKGWSA-O	C7H9N2O	CN\1C=CC=C/C1=C\[NH+]=O	Dihydropyridines	133.0027572
Pralidoxime|C07400	155.105388	-1	[M+NH4]+	JBKPUQTUERUYQE-VOTSOKGWSA-O	C7H9N2O	CN\1C=CC=C/C1=C\[NH+]=O	Dihydropyridines	131.7261524
Procainamide|C07401	236.1757625	-1	[M+H]+	REQCZEXYDRLIBE-UHFFFAOYSA-N	C13H21N3O	CCN(CC)CCNC(=O)C1=CC=C(C=C1)N	Aminobenzamides	155.9804313
Procainamide|C07401	218.1651625	-1	[M+H-H2O]+	REQCZEXYDRLIBE-UHFFFAOYSA-N	C13H21N3O	CCN(CC)CCNC(=O)C1=CC=C(C=C1)N	Aminobenzamides	152.3873707
Procainamide|C07401	258.1577625	-1	[M+Na]+	REQCZEXYDRLIBE-UHFFFAOYSA-N	C13H21N3O	CCN(CC)CCNC(=O)C1=CC=C(C=C1)N	Aminobenzamides	160.2767581
Procainamide|C07401	253.2023625	-1	[M+NH4]+	REQCZEXYDRLIBE-UHFFFAOYSA-N	C13H21N3O	CCN(CC)CCNC(=O)C1=CC=C(C=C1)N	Aminobenzamides	159.316846
Procarbazine|C07402	222.1601124	-1	[M+H]+	CPTBDICYNRMXFX-UHFFFAOYSA-N	C12H19N3O	CC(C)NC(=O)C1=CC=C(C=C1)CNNC	Benzamides	153.0946614
Procarbazine|C07402	204.1495124	-1	[M+H-H2O]+	CPTBDICYNRMXFX-UHFFFAOYSA-N	C12H19N3O	CC(C)NC(=O)C1=CC=C(C=C1)CNNC	Benzamides	149.3627813
Procarbazine|C07402	244.1421124	-1	[M+Na]+	CPTBDICYNRMXFX-UHFFFAOYSA-N	C12H19N3O	CC(C)NC(=O)C1=CC=C(C=C1)CNNC	Benzamides	157.5604347
Procarbazine|C07402	239.1867124	-1	[M+NH4]+	CPTBDICYNRMXFX-UHFFFAOYSA-N	C12H19N3O	CC(C)NC(=O)C1=CC=C(C=C1)CNNC	Benzamides	156.5623265
Prochlorperazine|C07403	374.1452466	-1	[M+H]+	WIKYUJGCLQQFNW-UHFFFAOYSA-N	C20H24ClN3S	CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl	Phenothiazines	186.9240477
Prochlorperazine|C07403	356.1346466	-1	[M+H-H2O]+	WIKYUJGCLQQFNW-UHFFFAOYSA-N	C20H24ClN3S	CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl	Phenothiazines	184.2740097
Prochlorperazine|C07403	396.1272466	-1	[M+Na]+	WIKYUJGCLQQFNW-UHFFFAOYSA-N	C20H24ClN3S	CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl	Phenothiazines	190.066787
Prochlorperazine|C07403	391.1718466	-1	[M+NH4]+	WIKYUJGCLQQFNW-UHFFFAOYSA-N	C20H24ClN3S	CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl	Phenothiazines	189.3671512
Promethazine|C07404	285.1420198	-1	[M+H]+	PWWVAXIEGOYWEE-UHFFFAOYSA-N	C17H20N2S	CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)N(C)C	Phenothiazines	166.0678696
Promethazine|C07404	267.1314198	-1	[M+H-H2O]+	PWWVAXIEGOYWEE-UHFFFAOYSA-N	C17H20N2S	CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)N(C)C	Phenothiazines	162.7044768
Promethazine|C07404	307.1240198	-1	[M+Na]+	PWWVAXIEGOYWEE-UHFFFAOYSA-N	C17H20N2S	CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)N(C)C	Phenothiazines	170.082408
Promethazine|C07404	302.1686198	-1	[M+NH4]+	PWWVAXIEGOYWEE-UHFFFAOYSA-N	C17H20N2S	CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)N(C)C	Phenothiazines	169.1861529
Propiomazine|C07405	341.1682346	-1	[M+H]+	UVOIBTBFPOZKGP-UHFFFAOYSA-N	C20H24N2OS	CCC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CC(C)N(C)C	Phenothiazines	182.0254818
Propiomazine|C07405	323.1576346	-1	[M+H-H2O]+	UVOIBTBFPOZKGP-UHFFFAOYSA-N	C20H24N2OS	CCC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CC(C)N(C)C	Phenothiazines	179.0981911
Propiomazine|C07405	363.1502346	-1	[M+Na]+	UVOIBTBFPOZKGP-UHFFFAOYSA-N	C20H24N2OS	CCC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CC(C)N(C)C	Phenothiazines	185.5080717
Propiomazine|C07405	358.1948346	-1	[M+NH4]+	UVOIBTBFPOZKGP-UHFFFAOYSA-N	C20H24N2OS	CCC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CC(C)N(C)C	Phenothiazines	184.7316904
Propoxyphene|C07406	340.2271294	-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	181.9471841
Propoxyphene|C07406	322.2165294	-1	[M+H-H2O]+	XLMALTXPSGQGBX-GCJKJVERSA-N	C22H29NO2	CCC(=O)O[C@](CC1=CC=CC=C1)(C2=CC=CC=C2)[C@H](C)CN(C)C	Stilbenes	178.8017122
Propoxyphene|C07406	362.2091294	-1	[M+Na]+	XLMALTXPSGQGBX-GCJKJVERSA-N	C22H29NO2	CCC(=O)O[C@](CC1=CC=CC=C1)(C2=CC=CC=C2)[C@H](C)CN(C)C	Stilbenes	185.6986876
Propoxyphene|C07406	357.2537294	-1	[M+NH4]+	XLMALTXPSGQGBX-GCJKJVERSA-N	C22H29NO2	CCC(=O)O[C@](CC1=CC=CC=C1)(C2=CC=CC=C2)[C@H](C)CN(C)C	Stilbenes	184.8614375
Propranolol|C07407	260.1645291	-1	[M+H]+	AQHHHDLHHXJYJD-UHFFFAOYSA-N	C16H21NO2	CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O	Naphthalenes	163.0283794
Propranolol|C07407	242.1539291	-1	[M+H-H2O]+	AQHHHDLHHXJYJD-UHFFFAOYSA-N	C16H21NO2	CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O	Naphthalenes	159.5576101
Propranolol|C07407	282.1465291	-1	[M+Na]+	AQHHHDLHHXJYJD-UHFFFAOYSA-N	C16H21NO2	CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O	Naphthalenes	167.1735232
Propranolol|C07407	277.1911291	-1	[M+NH4]+	AQHHHDLHHXJYJD-UHFFFAOYSA-N	C16H21NO2	CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O	Naphthalenes	166.2478728
Protriptyline|C07408	264.1746998	-1	[M+H]+	BWPIARFWQZKAIA-UHFFFAOYSA-N	C19H21N	CNCCCC1C2=CC=CC=C2C=CC3=CC=CC=C13	Dibenzocycloheptenes	164.1079241
Protriptyline|C07408	246.1640998	-1	[M+H-H2O]+	BWPIARFWQZKAIA-UHFFFAOYSA-N	C19H21N	CNCCCC1C2=CC=CC=C2C=CC3=CC=CC=C13	Dibenzocycloheptenes	160.4557213
Protriptyline|C07408	286.1566998	-1	[M+Na]+	BWPIARFWQZKAIA-UHFFFAOYSA-N	C19H21N	CNCCCC1C2=CC=CC=C2C=CC3=CC=CC=C13	Dibenzocycloheptenes	168.4743997
Protriptyline|C07408	281.2012998	-1	[M+NH4]+	BWPIARFWQZKAIA-UHFFFAOYSA-N	C19H21N	CNCCCC1C2=CC=CC=C2C=CC3=CC=CC=C13	Dibenzocycloheptenes	167.4988681
Pyrantel|C07409	207.0950696	-1	[M+H]+	YSAUAVHXTIETRK-AATRIKPKSA-N	C11H14N2S	CN1CCCN=C1/C=C/C2=CC=CS2	Hydropyrimidines	144.0713141
Pyrantel|C07409	189.0844696	-1	[M+H-H2O]+	YSAUAVHXTIETRK-AATRIKPKSA-N	C11H14N2S	CN1CCCN=C1/C=C/C2=CC=CS2	Hydropyrimidines	139.7608945
Pyrantel|C07409	229.0770696	-1	[M+Na]+	YSAUAVHXTIETRK-AATRIKPKSA-N	C11H14N2S	CN1CCCN=C1/C=C/C2=CC=CS2	Hydropyrimidines	149.2437914
Pyrantel|C07409	224.1216696	-1	[M+NH4]+	YSAUAVHXTIETRK-AATRIKPKSA-N	C11H14N2S	CN1CCCN=C1/C=C/C2=CC=CS2	Hydropyrimidines	148.0863266
Pyridostigmine|C07410	182.1050028	-1	[M+H]+	RVOLLAQWKVFTGE-UHFFFAOYSA-N	C9H13N2O2	C[N+]1=CC=CC(=C1)OC(=O)N(C)C	N-methylpyridinium compounds	138.2366345
Pyridostigmine|C07410	164.0944028	-1	[M+H-H2O]+	RVOLLAQWKVFTGE-UHFFFAOYSA-N	C9H13N2O2	C[N+]1=CC=CC(=C1)OC(=O)N(C)C	N-methylpyridinium compounds	134.0351344
Pyridostigmine|C07410	204.0870028	-1	[M+Na]+	RVOLLAQWKVFTGE-UHFFFAOYSA-N	C9H13N2O2	C[N+]1=CC=CC(=C1)OC(=O)N(C)C	N-methylpyridinium compounds	143.2777614
Pyridostigmine|C07410	199.1316028	-1	[M+NH4]+	RVOLLAQWKVFTGE-UHFFFAOYSA-N	C9H13N2O2	C[N+]1=CC=CC(=C1)OC(=O)N(C)C	N-methylpyridinium compounds	142.1497545
Paramethadione|C07411	158.0811933	-1	[M+H]+	VQASKUSHBVDKGU-UHFFFAOYSA-N	C7H11NO3	CCC1(C(=O)N(C(=O)O1)C)C	Oxazolidinediones	133.4382196
Paramethadione|C07411	140.0705933	-1	[M+H-H2O]+	VQASKUSHBVDKGU-UHFFFAOYSA-N	C7H11NO3	CCC1(C(=O)N(C(=O)O1)C)C	Oxazolidinediones	129.1004566
Paramethadione|C07411	180.0631933	-1	[M+Na]+	VQASKUSHBVDKGU-UHFFFAOYSA-N	C7H11NO3	CCC1(C(=O)N(C(=O)O1)C)C	Oxazolidinediones	138.6469487
Paramethadione|C07411	175.1077933	-1	[M+NH4]+	VQASKUSHBVDKGU-UHFFFAOYSA-N	C7H11NO3	CCC1(C(=O)N(C(=O)O1)C)C	Oxazolidinediones	137.4810399
Pyrvinium|C07412	383.2356231	-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	198.4369453
Pyrvinium|C07412	365.2250231	-1	[M+H-H2O]+	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	195.5241395
Pyrvinium|C07412	405.2176231	-1	[M+Na]+	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	201.9065958
Pyrvinium|C07412	400.2622231	-1	[M+NH4]+	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	201.1326732
Paramethasone|C07413	393.2072025	-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	193.7320367
Paramethasone|C07413	375.1966025	-1	[M+H-H2O]+	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	191.2308492
Paramethasone|C07413	415.1892025	-1	[M+Na]+	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	196.6949193
Paramethasone|C07413	410.2338025	-1	[M+NH4]+	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	196.0356495
Pargyline|C07414	160.1120995	-1	[M+H]+	DPWPWRLQFGFJFI-UHFFFAOYSA-N	C11H13N	CN(CC#C)CC1=CC=CC=C1	Phenylmethylamines	132.5553679
Pargyline|C07414	142.1014995	-1	[M+H-H2O]+	DPWPWRLQFGFJFI-UHFFFAOYSA-N	C11H13N	CN(CC#C)CC1=CC=CC=C1	Phenylmethylamines	128.1413004
Pargyline|C07414	182.0940995	-1	[M+Na]+	DPWPWRLQFGFJFI-UHFFFAOYSA-N	C11H13N	CN(CC#C)CC1=CC=CC=C1	Phenylmethylamines	137.8577949
Pargyline|C07414	177.1386995	-1	[M+NH4]+	DPWPWRLQFGFJFI-UHFFFAOYSA-N	C11H13N	CN(CC#C)CC1=CC=CC=C1	Phenylmethylamines	136.6707103
Paroxetine|C07415	330.1500219	-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	178.1367186
Paroxetine|C07415	312.1394219	-1	[M+H-H2O]+	AHOUBRCZNHFOSL-YOEHRIQHSA-N	C19H20FNO3	C1CNC[C@H]([C@@H]1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4	Phenylpiperidines	174.9409165
Paroxetine|C07415	352.1320219	-1	[M+Na]+	AHOUBRCZNHFOSL-YOEHRIQHSA-N	C19H20FNO3	C1CNC[C@H]([C@@H]1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4	Phenylpiperidines	181.9443184
Paroxetine|C07415	347.1766219	-1	[M+NH4]+	AHOUBRCZNHFOSL-YOEHRIQHSA-N	C19H20FNO3	C1CNC[C@H]([C@@H]1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4	Phenylpiperidines	181.0949368
Penbutolol|C07416	292.2271294	-1	[M+H]+	KQXKVJAGOJTNJS-HNNXBMFYSA-N	C18H29NO2	CC(C)(C)NC[C@@H](COC1=CC=CC=C1C2CCCC2)O	Phenol ethers	172.4028104
Penbutolol|C07416	274.2165294	-1	[M+H-H2O]+	KQXKVJAGOJTNJS-HNNXBMFYSA-N	C18H29NO2	CC(C)(C)NC[C@@H](COC1=CC=CC=C1C2CCCC2)O	Phenol ethers	169.3143723
Penbutolol|C07416	314.2091294	-1	[M+Na]+	KQXKVJAGOJTNJS-HNNXBMFYSA-N	C18H29NO2	CC(C)(C)NC[C@@H](COC1=CC=CC=C1C2CCCC2)O	Phenol ethers	176.0820053
Penbutolol|C07416	309.2537294	-1	[M+NH4]+	KQXKVJAGOJTNJS-HNNXBMFYSA-N	C18H29NO2	CC(C)(C)NC[C@@H](COC1=CC=CC=C1C2CCCC2)O	Phenol ethers	175.2613175
Penciclovir|C07417	254.1247895	-1	[M+H]+	JNTOCHDNEULJHD-UHFFFAOYSA-N	C10H15N5O3	C1=NC2=C(N1CCC(CO)CO)NC(=NC2=O)N	Hypoxanthines	154.7794547
Penciclovir|C07417	236.1141895	-1	[M+H-H2O]+	JNTOCHDNEULJHD-UHFFFAOYSA-N	C10H15N5O3	C1=NC2=C(N1CCC(CO)CO)NC(=NC2=O)N	Hypoxanthines	151.2536402
Penciclovir|C07417	276.1067895	-1	[M+Na]+	JNTOCHDNEULJHD-UHFFFAOYSA-N	C10H15N5O3	C1=NC2=C(N1CCC(CO)CO)NC(=NC2=O)N	Hypoxanthines	158.9917536
Penciclovir|C07417	271.1513895	-1	[M+NH4]+	JNTOCHDNEULJHD-UHFFFAOYSA-N	C10H15N5O3	C1=NC2=C(N1CCC(CO)CO)NC(=NC2=O)N	Hypoxanthines	158.0509691
Penicillamine|C07418	150.0583497	-1	[M+H]+	VVNCNSJFMMFHPL-VKHMYHEASA-N	C5H11NO2S	CC(C)([C@H](C(=O)O)N)S	Valine and derivatives	132.3668651
Penicillamine|C07418	132.0477497	-1	[M+H-H2O]+	VVNCNSJFMMFHPL-VKHMYHEASA-N	C5H11NO2S	CC(C)([C@H](C(=O)O)N)S	Valine and derivatives	128.5075201
Penicillamine|C07418	172.0403497	-1	[M+Na]+	VVNCNSJFMMFHPL-VKHMYHEASA-N	C5H11NO2S	CC(C)([C@H](C(=O)O)N)S	Valine and derivatives	136.9947345
Penicillamine|C07418	167.0849497	-1	[M+NH4]+	VVNCNSJFMMFHPL-VKHMYHEASA-N	C5H11NO2S	CC(C)([C@H](C(=O)O)N)S	Valine and derivatives	135.9594674
Pentamidine|C07420	341.1972262	-1	[M+H]+	XDRYMKDFEDOLFX-UHFFFAOYSA-N	C19H24N4O2	C1=CC(=CC=C1C(=N)N)OCCCCCOC2=CC=C(C=C2)C(=N)N	Phenol ethers	181.2916504
Pentamidine|C07420	323.1866262	-1	[M+H-H2O]+	XDRYMKDFEDOLFX-UHFFFAOYSA-N	C19H24N4O2	C1=CC(=CC=C1C(=N)N)OCCCCCOC2=CC=C(C=C2)C(=N)N	Phenol ethers	178.4691823
Pentamidine|C07420	363.1792262	-1	[M+Na]+	XDRYMKDFEDOLFX-UHFFFAOYSA-N	C19H24N4O2	C1=CC(=CC=C1C(=N)N)OCCCCCOC2=CC=C(C=C2)C(=N)N	Phenol ethers	184.6438092
Pentamidine|C07420	358.2238262	-1	[M+NH4]+	XDRYMKDFEDOLFX-UHFFFAOYSA-N	C19H24N4O2	C1=CC(=CC=C1C(=N)N)OCCCCCOC2=CC=C(C=C2)C(=N)N	Phenol ethers	183.8970689
Pentazocine|C07421	286.2165647	-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	171.2573722
Pentazocine|C07421	268.2059647	-1	[M+H-H2O]+	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	168.0093772
Pentazocine|C07421	308.1985647	-1	[M+Na]+	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	175.1331072
Pentazocine|C07421	303.2431647	-1	[M+NH4]+	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	174.267944
Pentobarbital|C07422	227.1390426	-1	[M+H]+	WEXRUCMBJFQVBZ-UHFFFAOYSA-N	C11H18N2O3	CCCC(C)C1(C(=O)NC(=O)NC1=O)CC	Pyrimidones	152.0909621
Pentobarbital|C07422	209.1284426	-1	[M+H-H2O]+	WEXRUCMBJFQVBZ-UHFFFAOYSA-N	C11H18N2O3	CCCC(C)C1(C(=O)NC(=O)NC1=O)CC	Pyrimidones	148.2990592
Pentobarbital|C07422	249.1210426	-1	[M+Na]+	WEXRUCMBJFQVBZ-UHFFFAOYSA-N	C11H18N2O3	CCCC(C)C1(C(=O)NC(=O)NC1=O)CC	Pyrimidones	156.630089
Pentobarbital|C07422	244.1656426	-1	[M+NH4]+	WEXRUCMBJFQVBZ-UHFFFAOYSA-N	C11H18N2O3	CCCC(C)C1(C(=O)NC(=O)NC1=O)CC	Pyrimidones	155.6154363
Pentobarbital sodium|C07423	249.1209868	-1	[M+H]+	QGMRQYFBGABWDR-UHFFFAOYSA-M	C11H17N2NaO3	CCCC(C)C1(C(=O)NC(=NC1=O)[O-])CC.[Na+]	NA	166.8690238
Pentobarbital sodium|C07423	231.1103868	-1	[M+H-H2O]+	QGMRQYFBGABWDR-UHFFFAOYSA-M	C11H17N2NaO3	CCCC(C)C1(C(=O)NC(=NC1=O)[O-])CC.[Na+]	NA	163.5291536
Pentobarbital sodium|C07423	271.1029868	-1	[M+Na]+	QGMRQYFBGABWDR-UHFFFAOYSA-M	C11H17N2NaO3	CCCC(C)C1(C(=O)NC(=NC1=O)[O-])CC.[Na+]	NA	170.8578078
Pentobarbital sodium|C07423	266.1475868	-1	[M+NH4]+	QGMRQYFBGABWDR-UHFFFAOYSA-M	C11H17N2NaO3	CCCC(C)C1(C(=O)NC(=NC1=O)[O-])CC.[Na+]	NA	169.9670776
Pentoxifylline|C07424	279.1451906	-1	[M+H]+	BYPFEZZEUUWMEJ-UHFFFAOYSA-N	C13H18N4O3	CC(=O)CCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C	Xanthines	162.9021534
Pentoxifylline|C07424	261.1345906	-1	[M+H-H2O]+	BYPFEZZEUUWMEJ-UHFFFAOYSA-N	C13H18N4O3	CC(=O)CCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C	Xanthines	159.5334071
Pentoxifylline|C07424	301.1271906	-1	[M+Na]+	BYPFEZZEUUWMEJ-UHFFFAOYSA-N	C13H18N4O3	CC(=O)CCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C	Xanthines	166.9227098
Pentoxifylline|C07424	296.1717906	-1	[M+NH4]+	BYPFEZZEUUWMEJ-UHFFFAOYSA-N	C13H18N4O3	CC(=O)CCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C	Xanthines	166.0251482
Pergolide|C07425	315.18897	-1	[M+H]+	YEHCICAEULNIGD-MZMPZRCHSA-N	C19H26N2S	CCCN1C[C@@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CSC	Indoloquinolines	176.4390244
Pergolide|C07425	297.17837	-1	[M+H-H2O]+	YEHCICAEULNIGD-MZMPZRCHSA-N	C19H26N2S	CCCN1C[C@@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CSC	Indoloquinolines	173.3762547
Pergolide|C07425	337.17097	-1	[M+Na]+	YEHCICAEULNIGD-MZMPZRCHSA-N	C19H26N2S	CCCN1C[C@@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CSC	Indoloquinolines	180.086718
Pergolide|C07425	332.21557	-1	[M+NH4]+	YEHCICAEULNIGD-MZMPZRCHSA-N	C19H26N2S	CCCN1C[C@@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CSC	Indoloquinolines	179.2731459
Perphenazine|C07427	404.1558113	-1	[M+H]+	RGCVKNLCSQQDEP-UHFFFAOYSA-N	C21H26ClN3OS	C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO	Phenothiazines	192.7612176
Perphenazine|C07427	386.1452113	-1	[M+H-H2O]+	RGCVKNLCSQQDEP-UHFFFAOYSA-N	C21H26ClN3OS	C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO	Phenothiazines	190.483855
Perphenazine|C07427	426.1378113	-1	[M+Na]+	RGCVKNLCSQQDEP-UHFFFAOYSA-N	C21H26ClN3OS	C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO	Phenothiazines	195.4493525
Perphenazine|C07427	421.1824113	-1	[M+NH4]+	RGCVKNLCSQQDEP-UHFFFAOYSA-N	C21H26ClN3OS	C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO	Phenothiazines	194.8521651
Phenacemide|C07428	179.0815276	-1	[M+H]+	XPFRXWCVYUEORT-UHFFFAOYSA-N	C9H10N2O2	C1=CC=C(C=C1)CC(=O)NC(=O)N	Phenylacetamides	138.3426166
Phenacemide|C07428	161.0709276	-1	[M+H-H2O]+	XPFRXWCVYUEORT-UHFFFAOYSA-N	C9H10N2O2	C1=CC=C(C=C1)CC(=O)NC(=O)N	Phenylacetamides	134.1246767
Phenacemide|C07428	201.0635276	-1	[M+Na]+	XPFRXWCVYUEORT-UHFFFAOYSA-N	C9H10N2O2	C1=CC=C(C=C1)CC(=O)NC(=O)N	Phenylacetamides	143.4034265
Phenacemide|C07428	196.1081276	-1	[M+NH4]+	XPFRXWCVYUEORT-UHFFFAOYSA-N	C9H10N2O2	C1=CC=C(C=C1)CC(=O)NC(=O)N	Phenylacetamides	142.27102
Phenazopyridine|C07429	214.1087454	-1	[M+H]+	QPFYXYFORQJZEC-UHFFFAOYSA-N	C11H11N5	C1=CC=C(C=C1)N=NC2=C(N=C(C=C2)N)N	Aminopyridines and derivatives	149.2800551
Phenazopyridine|C07429	196.0981454	-1	[M+H-H2O]+	QPFYXYFORQJZEC-UHFFFAOYSA-N	C11H11N5	C1=CC=C(C=C1)N=NC2=C(N=C(C=C2)N)N	Aminopyridines and derivatives	145.1312797
Phenazopyridine|C07429	236.0907454	-1	[M+Na]+	QPFYXYFORQJZEC-UHFFFAOYSA-N	C11H11N5	C1=CC=C(C=C1)N=NC2=C(N=C(C=C2)N)N	Aminopyridines and derivatives	154.2539361
Phenazopyridine|C07429	231.1353454	-1	[M+NH4]+	QPFYXYFORQJZEC-UHFFFAOYSA-N	C11H11N5	C1=CC=C(C=C1)N=NC2=C(N=C(C=C2)N)N	Aminopyridines and derivatives	153.1413631
Phenelzine|C07430	137.1073485	-1	[M+H]+	RMUCZJUITONUFY-UHFFFAOYSA-N	C8H12N2	C1=CC=C(C=C1)CCNN	Benzene and substituted derivatives	130.054512
Phenelzine|C07430	119.0967485	-1	[M+H-H2O]+	RMUCZJUITONUFY-UHFFFAOYSA-N	C8H12N2	C1=CC=C(C=C1)CCNN	Benzene and substituted derivatives	125.4446379
Phenelzine|C07430	159.0893485	-1	[M+Na]+	RMUCZJUITONUFY-UHFFFAOYSA-N	C8H12N2	C1=CC=C(C=C1)CCNN	Benzene and substituted derivatives	135.5964902
Phenelzine|C07430	154.1339485	-1	[M+NH4]+	RMUCZJUITONUFY-UHFFFAOYSA-N	C8H12N2	C1=CC=C(C=C1)CCNN	Benzene and substituted derivatives	134.355355
Phenelzine sulfate|C07431	235.074728	-1	[M+H]+	RXBKMJIPNDOHFR-UHFFFAOYSA-N	C8H14N2O4S	C1=CC=C(C=C1)CCNN.OS(=O)(=O)O	Organic sulfuric acids	150.6391925
Phenelzine sulfate|C07431	217.064128	-1	[M+H-H2O]+	RXBKMJIPNDOHFR-UHFFFAOYSA-N	C8H14N2O4S	C1=CC=C(C=C1)CCNN.OS(=O)(=O)O	Organic sulfuric acids	146.7306666
Phenelzine sulfate|C07431	257.056728	-1	[M+Na]+	RXBKMJIPNDOHFR-UHFFFAOYSA-N	C8H14N2O4S	C1=CC=C(C=C1)CCNN.OS(=O)(=O)O	Organic sulfuric acids	155.3196426
Phenelzine sulfate|C07431	252.101328	-1	[M+NH4]+	RXBKMJIPNDOHFR-UHFFFAOYSA-N	C8H14N2O4S	C1=CC=C(C=C1)CCNN.OS(=O)(=O)O	Organic sulfuric acids	154.273231
Phenmetrazine|C07432	178.1226642	-1	[M+H]+	OOBHFESNSZDWIU-UHFFFAOYSA-N	C11H15NO	CC1C(OCCN1)C2=CC=CC=C2	Phenylmorpholines	139.5612665
Phenmetrazine|C07432	160.1120642	-1	[M+H-H2O]+	OOBHFESNSZDWIU-UHFFFAOYSA-N	C11H15NO	CC1C(OCCN1)C2=CC=CC=C2	Phenylmorpholines	135.0048084
Phenmetrazine|C07432	200.1046642	-1	[M+Na]+	OOBHFESNSZDWIU-UHFFFAOYSA-N	C11H15NO	CC1C(OCCN1)C2=CC=CC=C2	Phenylmorpholines	145.0355788
Phenmetrazine|C07432	195.1492642	-1	[M+NH4]+	OOBHFESNSZDWIU-UHFFFAOYSA-N	C11H15NO	CC1C(OCCN1)C2=CC=CC=C2	Phenylmorpholines	143.8099303
Phenobarbital|C07434	233.0920923	-1	[M+H]+	DDBREPKUVSBGFI-UHFFFAOYSA-N	C12H12N2O3	CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2	Barbituric acid derivatives	151.7307719
Phenobarbital|C07434	215.0814923	-1	[M+H-H2O]+	DDBREPKUVSBGFI-UHFFFAOYSA-N	C12H12N2O3	CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2	Barbituric acid derivatives	147.6807574
Phenobarbital|C07434	255.0740923	-1	[M+Na]+	DDBREPKUVSBGFI-UHFFFAOYSA-N	C12H12N2O3	CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2	Barbituric acid derivatives	156.5832905
Phenobarbital|C07434	250.1186923	-1	[M+NH4]+	DDBREPKUVSBGFI-UHFFFAOYSA-N	C12H12N2O3	CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2	Barbituric acid derivatives	155.4981516
Phenoxybenzamine|C07435	304.1462922	-1	[M+H]+	QZVCTJOXCFMACW-UHFFFAOYSA-N	C18H22ClNO	CC(COC1=CC=CC=C1)N(CCCl)CC2=CC=CC=C2	Phenylmethylamines	171.6287252
Phenoxybenzamine|C07435	286.1356922	-1	[M+H-H2O]+	QZVCTJOXCFMACW-UHFFFAOYSA-N	C18H22ClNO	CC(COC1=CC=CC=C1)N(CCCl)CC2=CC=CC=C2	Phenylmethylamines	168.2535907
Phenoxybenzamine|C07435	326.1282922	-1	[M+Na]+	QZVCTJOXCFMACW-UHFFFAOYSA-N	C18H22ClNO	CC(COC1=CC=CC=C1)N(CCCl)CC2=CC=CC=C2	Phenylmethylamines	175.655842
Phenoxybenzamine|C07435	321.1728922	-1	[M+NH4]+	QZVCTJOXCFMACW-UHFFFAOYSA-N	C18H22ClNO	CC(COC1=CC=CC=C1)N(CCCl)CC2=CC=CC=C2	Phenylmethylamines	174.7569184
Phenoxybenzamine hydrochloride|C07436	340.1229699	-1	[M+H]+	VBCPVIWPDJVHAN-UHFFFAOYSA-N	C18H23Cl2NO	CC(COC1=CC=CC=C1)N(CCCl)CC2=CC=CC=C2.Cl	Phenylmethylamines	176.8718118
Phenoxybenzamine hydrochloride|C07436	322.1123699	-1	[M+H-H2O]+	VBCPVIWPDJVHAN-UHFFFAOYSA-N	C18H23Cl2NO	CC(COC1=CC=CC=C1)N(CCCl)CC2=CC=CC=C2.Cl	Phenylmethylamines	173.6727482
Phenoxybenzamine hydrochloride|C07436	362.1049699	-1	[M+Na]+	VBCPVIWPDJVHAN-UHFFFAOYSA-N	C18H23Cl2NO	CC(COC1=CC=CC=C1)N(CCCl)CC2=CC=CC=C2.Cl	Phenylmethylamines	180.6827832
Phenoxybenzamine hydrochloride|C07436	357.1495699	-1	[M+NH4]+	VBCPVIWPDJVHAN-UHFFFAOYSA-N	C18H23Cl2NO	CC(COC1=CC=CC=C1)N(CCCl)CC2=CC=CC=C2.Cl	Phenylmethylamines	179.832699
Phensuximide|C07437	190.0862787	-1	[M+H]+	WLWFNJKHKGIJNW-UHFFFAOYSA-N	C11H11NO2	CN1C(=O)CC(C1=O)C2=CC=CC=C2	Phenylpyrrolidines	140.8778501
Phensuximide|C07437	172.0756787	-1	[M+H-H2O]+	WLWFNJKHKGIJNW-UHFFFAOYSA-N	C11H11NO2	CN1C(=O)CC(C1=O)C2=CC=CC=C2	Phenylpyrrolidines	136.4710963
Phensuximide|C07437	212.0682787	-1	[M+Na]+	WLWFNJKHKGIJNW-UHFFFAOYSA-N	C11H11NO2	CN1C(=O)CC(C1=O)C2=CC=CC=C2	Phenylpyrrolidines	146.1683124
Phensuximide|C07437	207.1128787	-1	[M+NH4]+	WLWFNJKHKGIJNW-UHFFFAOYSA-N	C11H11NO2	CN1C(=O)CC(C1=O)C2=CC=CC=C2	Phenylpyrrolidines	144.9842144
Phentermine|C07438	150.1277496	-1	[M+H]+	DHHVAGZRUROJKS-UHFFFAOYSA-N	C10H15N	CC(C)(CC1=CC=CC=C1)N	Amphetamines and derivatives	130.3108185
Phentermine|C07438	132.1171496	-1	[M+H-H2O]+	DHHVAGZRUROJKS-UHFFFAOYSA-N	C10H15N	CC(C)(CC1=CC=CC=C1)N	Amphetamines and derivatives	125.7739557
Phentermine|C07438	172.1097496	-1	[M+Na]+	DHHVAGZRUROJKS-UHFFFAOYSA-N	C10H15N	CC(C)(CC1=CC=CC=C1)N	Amphetamines and derivatives	135.7634813
Phentermine|C07438	167.1543496	-1	[M+NH4]+	DHHVAGZRUROJKS-UHFFFAOYSA-N	C10H15N	CC(C)(CC1=CC=CC=C1)N	Amphetamines and derivatives	134.5424973
Phenylbutazone|C07440	309.159778	-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	174.2748297
Phenylbutazone|C07440	291.149178	-1	[M+H-H2O]+	VYMDGNCVAMGZFE-UHFFFAOYSA-N	C19H20N2O2	CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3	Benzene and substituted derivatives	171.0239141
Phenylbutazone|C07440	331.141778	-1	[M+Na]+	VYMDGNCVAMGZFE-UHFFFAOYSA-N	C19H20N2O2	CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3	Benzene and substituted derivatives	178.1500428
Phenylbutazone|C07440	326.186378	-1	[M+NH4]+	VYMDGNCVAMGZFE-UHFFFAOYSA-N	C19H20N2O2	CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3	Benzene and substituted derivatives	177.2853883
Phenylephrine|C07441	168.1019288	-1	[M+H]+	SONNWYBIRXJNDC-VIFPVBQESA-N	C9H13NO2	CNC[C@@H](C1=CC(=CC=C1)O)O	1-hydroxy-4-unsubstituted benzenoids	137.5871506
Phenylephrine|C07441	150.0913288	-1	[M+H-H2O]+	SONNWYBIRXJNDC-VIFPVBQESA-N	C9H13NO2	CNC[C@@H](C1=CC(=CC=C1)O)O	1-hydroxy-4-unsubstituted benzenoids	133.2347997
Phenylephrine|C07441	190.0839288	-1	[M+Na]+	SONNWYBIRXJNDC-VIFPVBQESA-N	C9H13NO2	CNC[C@@H](C1=CC(=CC=C1)O)O	1-hydroxy-4-unsubstituted benzenoids	142.8125624
Phenylephrine|C07441	185.1285288	-1	[M+NH4]+	SONNWYBIRXJNDC-VIFPVBQESA-N	C9H13NO2	CNC[C@@H](C1=CC(=CC=C1)O)O	1-hydroxy-4-unsubstituted benzenoids	141.643
Phenytoin|C07443	253.0971777	-1	[M+H]+	CXOFVDLJLONNDW-UHFFFAOYSA-N	C15H12N2O2	C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=CC=C3	Phenylhydantoins	157.431262
Phenytoin|C07443	235.0865777	-1	[M+H-H2O]+	CXOFVDLJLONNDW-UHFFFAOYSA-N	C15H12N2O2	C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=CC=C3	Phenylhydantoins	153.3973128
Phenytoin|C07443	275.0791777	-1	[M+Na]+	CXOFVDLJLONNDW-UHFFFAOYSA-N	C15H12N2O2	C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=CC=C3	Phenylhydantoins	162.263465
Phenytoin|C07443	270.1237777	-1	[M+NH4]+	CXOFVDLJLONNDW-UHFFFAOYSA-N	C15H12N2O2	C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=CC=C3	Phenylhydantoins	161.1829719
Pindolol|C07445	249.159778	-1	[M+H]+	JZQKKSLKJUAGIC-UHFFFAOYSA-N	C14H20N2O2	CC(C)NCC(COC1=CC=CC2=C1C=CN2)O	Indoles	159.5319717
Pindolol|C07445	231.149178	-1	[M+H-H2O]+	JZQKKSLKJUAGIC-UHFFFAOYSA-N	C14H20N2O2	CC(C)NCC(COC1=CC=CC2=C1C=CN2)O	Indoles	155.9723481
Pindolol|C07445	271.141778	-1	[M+Na]+	JZQKKSLKJUAGIC-UHFFFAOYSA-N	C14H20N2O2	CC(C)NCC(COC1=CC=CC2=C1C=CN2)O	Indoles	163.7858707
Pindolol|C07445	266.186378	-1	[M+NH4]+	JZQKKSLKJUAGIC-UHFFFAOYSA-N	C14H20N2O2	CC(C)NCC(COC1=CC=CC2=C1C=CN2)O	Indoles	162.8356768
Isonicotinic acid|C07446	124.0393284	-1	[M+H]+	TWBYWOBDOCUKOW-UHFFFAOYSA-N	C6H5NO2	C1=CN=CC=C1C(=O)O	Pyridinecarboxylic acids	125.4405247
Isonicotinic acid|C07446	106.0287284	-1	[M+H-H2O]+	TWBYWOBDOCUKOW-UHFFFAOYSA-N	C6H5NO2	C1=CN=CC=C1C(=O)O	Pyridinecarboxylic acids	120.5798035
Isonicotinic acid|C07446	146.0213284	-1	[M+Na]+	TWBYWOBDOCUKOW-UHFFFAOYSA-N	C6H5NO2	C1=CN=CC=C1C(=O)O	Pyridinecarboxylic acids	131.2901495
Isonicotinic acid|C07446	141.0659284	-1	[M+NH4]+	TWBYWOBDOCUKOW-UHFFFAOYSA-N	C6H5NO2	C1=CN=CC=C1C(=O)O	Pyridinecarboxylic acids	129.9795249
Acetylhydrazine|C07447	75.05531286	-1	[M+H]+	OFLXLNCGODUUOT-UHFFFAOYSA-N	C2H6N2O	CC(=O)NN	Acetamides	123.0260313
Acetylhydrazine|C07447	57.04471286	-1	[M+H-H2O]+	OFLXLNCGODUUOT-UHFFFAOYSA-N	C2H6N2O	CC(=O)NN	Acetamides	118.5671283
Acetylhydrazine|C07447	97.03731286	-1	[M+Na]+	OFLXLNCGODUUOT-UHFFFAOYSA-N	C2H6N2O	CC(=O)NN	Acetamides	128.3930774
Acetylhydrazine|C07447	92.08191286	-1	[M+NH4]+	OFLXLNCGODUUOT-UHFFFAOYSA-N	C2H6N2O	CC(=O)NN	Acetamides	127.1904833
Burimamide|C07448	213.1168676	-1	[M+H]+	HXRBAVXGYZUSED-UHFFFAOYSA-N	C9H16N4S	CNC(=S)NCCCCC1=CN=CN1	Imidazoles	147.4713988
Burimamide|C07448	195.1062676	-1	[M+H-H2O]+	HXRBAVXGYZUSED-UHFFFAOYSA-N	C9H16N4S	CNC(=S)NCCCCC1=CN=CN1	Imidazoles	143.7024833
Burimamide|C07448	235.0988676	-1	[M+Na]+	HXRBAVXGYZUSED-UHFFFAOYSA-N	C9H16N4S	CNC(=S)NCCCCC1=CN=CN1	Imidazoles	151.9826496
Burimamide|C07448	230.1434676	-1	[M+NH4]+	HXRBAVXGYZUSED-UHFFFAOYSA-N	C9H16N4S	CNC(=S)NCCCCC1=CN=CN1	Imidazoles	150.9742647
Metiamide|C07449	245.0889386	-1	[M+H]+	FPBPLBWLMYGIQR-UHFFFAOYSA-N	C9H16N4S2	CC1=C(N=CN1)CSCCNC(=S)NC	Imidazoles	152.3196098
Metiamide|C07449	227.0783386	-1	[M+H-H2O]+	FPBPLBWLMYGIQR-UHFFFAOYSA-N	C9H16N4S2	CC1=C(N=CN1)CSCCNC(=S)NC	Imidazoles	148.8804972
Metiamide|C07449	267.0709386	-1	[M+Na]+	FPBPLBWLMYGIQR-UHFFFAOYSA-N	C9H16N4S2	CC1=C(N=CN1)CSCCNC(=S)NC	Imidazoles	156.4273376
Metiamide|C07449	262.1155386	-1	[M+NH4]+	FPBPLBWLMYGIQR-UHFFFAOYSA-N	C9H16N4S2	CC1=C(N=CN1)CSCCNC(=S)NC	Imidazoles	155.5100056
Dexmedetomidine|C07450	201.1386486	-1	[M+H]+	CUHVIMMYOGQXCV-NSHDSACASA-N	C13H16N2	CC1=C(C(=CC=C1)[C@H](C)C2=CN=CN2)C	o-Xylenes	142.8112232
Dexmedetomidine|C07450	183.1280486	-1	[M+H-H2O]+	CUHVIMMYOGQXCV-NSHDSACASA-N	C13H16N2	CC1=C(C(=CC=C1)[C@H](C)C2=CN=CN2)C	o-Xylenes	138.4402957
Dexmedetomidine|C07450	223.1206486	-1	[M+Na]+	CUHVIMMYOGQXCV-NSHDSACASA-N	C13H16N2	CC1=C(C(=CC=C1)[C@H](C)C2=CN=CN2)C	o-Xylenes	148.0582873
Dexmedetomidine|C07450	218.1652486	-1	[M+NH4]+	CUHVIMMYOGQXCV-NSHDSACASA-N	C13H16N2	CC1=C(C(=CC=C1)[C@H](C)C2=CN=CN2)C	o-Xylenes	146.8839392
Moxonidine|C07451	242.0803378	-1	[M+H]+	WPNJAUFVNXKLIM-UHFFFAOYSA-N	C9H12ClN5O	CC1=NC(=C(C(=N1)Cl)NC2=NCCN2)OC	Halopyrimidines	152.5027892
Moxonidine|C07451	224.0697378	-1	[M+H-H2O]+	WPNJAUFVNXKLIM-UHFFFAOYSA-N	C9H12ClN5O	CC1=NC(=C(C(=N1)Cl)NC2=NCCN2)OC	Halopyrimidines	148.6516967
Moxonidine|C07451	264.0623378	-1	[M+Na]+	WPNJAUFVNXKLIM-UHFFFAOYSA-N	C9H12ClN5O	CC1=NC(=C(C(=N1)Cl)NC2=NCCN2)OC	Halopyrimidines	157.1120518
Moxonidine|C07451	259.1069378	-1	[M+NH4]+	WPNJAUFVNXKLIM-UHFFFAOYSA-N	C9H12ClN5O	CC1=NC(=C(C(=N1)Cl)NC2=NCCN2)OC	Halopyrimidines	156.081791
Tizanidine|C07452	254.026194	-1	[M+H]+	XFYDIVBRZNQMJC-UHFFFAOYSA-N	C9H8ClN5S	C1CN=C(N1)NC2=C(C=CC3=NSN=C32)Cl	Benzothiadiazoles	152.7687455
Tizanidine|C07452	236.015594	-1	[M+H-H2O]+	XFYDIVBRZNQMJC-UHFFFAOYSA-N	C9H8ClN5S	C1CN=C(N1)NC2=C(C=CC3=NSN=C32)Cl	Benzothiadiazoles	148.8609362
Tizanidine|C07452	276.008194	-1	[M+Na]+	XFYDIVBRZNQMJC-UHFFFAOYSA-N	C9H8ClN5S	C1CN=C(N1)NC2=C(C=CC3=NSN=C32)Cl	Benzothiadiazoles	157.4469975
Tizanidine|C07452	271.052794	-1	[M+NH4]+	XFYDIVBRZNQMJC-UHFFFAOYSA-N	C9H8ClN5S	C1CN=C(N1)NC2=C(C=CC3=NSN=C32)Cl	Benzothiadiazoles	156.4012071
Epinine|C07453	168.1019288	-1	[M+H]+	NGKZFDYBISXGGS-UHFFFAOYSA-N	C9H13NO2	CNCCC1=CC(=C(C=C1)O)O	Catecholamines and derivatives	137.0190302
Epinine|C07453	150.0913288	-1	[M+H-H2O]+	NGKZFDYBISXGGS-UHFFFAOYSA-N	C9H13NO2	CNCCC1=CC(=C(C=C1)O)O	Catecholamines and derivatives	132.6816987
Epinine|C07453	190.0839288	-1	[M+Na]+	NGKZFDYBISXGGS-UHFFFAOYSA-N	C9H13NO2	CNCCC1=CC(=C(C=C1)O)O	Catecholamines and derivatives	142.2261693
Epinine|C07453	185.1285288	-1	[M+NH4]+	NGKZFDYBISXGGS-UHFFFAOYSA-N	C9H13NO2	CNCCC1=CC(=C(C=C1)O)O	Catecholamines and derivatives	141.0607201
N-Guanylhistamine|C07454	154.1087454	-1	[M+H]+	SDMTWUOOTPJPAH-UHFFFAOYSA-N	C6H11N5	C1=C(NC=N1)CCN=C(N)N	NA	133.6425492
N-Guanylhistamine|C07454	136.0981454	-1	[M+H-H2O]+	SDMTWUOOTPJPAH-UHFFFAOYSA-N	C6H11N5	C1=C(NC=N1)CCN=C(N)N	NA	129.3171554
N-Guanylhistamine|C07454	176.0907454	-1	[M+Na]+	SDMTWUOOTPJPAH-UHFFFAOYSA-N	C6H11N5	C1=C(NC=N1)CCN=C(N)N	NA	138.8362551
N-Guanylhistamine|C07454	171.1353454	-1	[M+NH4]+	SDMTWUOOTPJPAH-UHFFFAOYSA-N	C6H11N5	C1=C(NC=N1)CCN=C(N)N	NA	137.6737261
Nitroglycerin|C07455	228.0098788	-1	[M+H]+	SNIOPGDIGTZGOP-UHFFFAOYSA-N	C3H5N3O9	C(C(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-]	Alkyl nitrates	145.7021186
Nitroglycerin|C07455	209.9992788	-1	[M+H-H2O]+	SNIOPGDIGTZGOP-UHFFFAOYSA-N	C3H5N3O9	C(C(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-]	Alkyl nitrates	142.1506892
Nitroglycerin|C07455	249.9918788	-1	[M+Na]+	SNIOPGDIGTZGOP-UHFFFAOYSA-N	C3H5N3O9	C(C(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-]	Alkyl nitrates	149.9497362
Nitroglycerin|C07455	245.0364788	-1	[M+NH4]+	SNIOPGDIGTZGOP-UHFFFAOYSA-N	C3H5N3O9	C(C(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-]	Alkyl nitrates	149.0006034
Isosorbide dinitrate|C07456	237.0353653	-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	150.7739057
Isosorbide dinitrate|C07456	219.0247653	-1	[M+H-H2O]+	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	146.9292072
Isosorbide dinitrate|C07456	259.0173653	-1	[M+Na]+	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	155.3756036
Isosorbide dinitrate|C07456	254.0619653	-1	[M+NH4]+	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	154.3470255
Amyl nitrite|C07457	118.0862787	-1	[M+H]+	OWFXIOWLTKNBAP-UHFFFAOYSA-N	C5H11NO2	CC(C)CCON=O	Organic O-nitroso compounds	126.1677322
Amyl nitrite|C07457	100.0756787	-1	[M+H-H2O]+	OWFXIOWLTKNBAP-UHFFFAOYSA-N	C5H11NO2	CC(C)CCON=O	Organic O-nitroso compounds	121.9569506
Amyl nitrite|C07457	140.0682787	-1	[M+Na]+	OWFXIOWLTKNBAP-UHFFFAOYSA-N	C5H11NO2	CC(C)CCON=O	Organic O-nitroso compounds	131.2272592
Amyl nitrite|C07457	135.1128787	-1	[M+NH4]+	OWFXIOWLTKNBAP-UHFFFAOYSA-N	C5H11NO2	CC(C)CCON=O	Organic O-nitroso compounds	130.0944308
Sulfanilamide|C07458	173.0379486	-1	[M+H]+	FDDDEECHVMSUSB-UHFFFAOYSA-N	C6H8N2O2S	C1=CC(=CC=C1N)S(=O)(=O)N	Aminobenzenesulfonamides	137.9827562
Sulfanilamide|C07458	155.0273486	-1	[M+H-H2O]+	FDDDEECHVMSUSB-UHFFFAOYSA-N	C6H8N2O2S	C1=CC(=CC=C1N)S(=O)(=O)N	Aminobenzenesulfonamides	133.6439397
Sulfanilamide|C07458	195.0199486	-1	[M+Na]+	FDDDEECHVMSUSB-UHFFFAOYSA-N	C6H8N2O2S	C1=CC(=CC=C1N)S(=O)(=O)N	Aminobenzenesulfonamides	143.191144
Sulfanilamide|C07458	190.0645486	-1	[M+NH4]+	FDDDEECHVMSUSB-UHFFFAOYSA-N	C6H8N2O2S	C1=CC(=CC=C1N)S(=O)(=O)N	Aminobenzenesulfonamides	142.0254674
Dichlorphenamide|C07459	304.9219041	-1	[M+H]+	GJQPMPFPNINLKP-UHFFFAOYSA-N	C6H6Cl2N2O4S2	C1=C(C=C(C(=C1S(=O)(=O)N)Cl)Cl)S(=O)(=O)N	Benzenesulfonamides	158.8233922
Dichlorphenamide|C07459	286.9113041	-1	[M+H-H2O]+	GJQPMPFPNINLKP-UHFFFAOYSA-N	C6H6Cl2N2O4S2	C1=C(C=C(C(=C1S(=O)(=O)N)Cl)Cl)S(=O)(=O)N	Benzenesulfonamides	155.482487
Dichlorphenamide|C07459	326.9039041	-1	[M+Na]+	GJQPMPFPNINLKP-UHFFFAOYSA-N	C6H6Cl2N2O4S2	C1=C(C=C(C(=C1S(=O)(=O)N)Cl)Cl)S(=O)(=O)N	Benzenesulfonamides	162.807668
Dichlorphenamide|C07459	321.9485041	-1	[M+NH4]+	GJQPMPFPNINLKP-UHFFFAOYSA-N	C6H6Cl2N2O4S2	C1=C(C=C(C(=C1S(=O)(=O)N)Cl)Cl)S(=O)(=O)N	Benzenesulfonamides	161.9185041
Chloraminophenamide|C07460	285.9717755	-1	[M+H]+	IHJCXVZDYSXXFT-UHFFFAOYSA-N	C6H8ClN3O4S2	C1=C(C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)N)N	Aminobenzenesulfonamides	157.8761381
Chloraminophenamide|C07460	267.9611755	-1	[M+H-H2O]+	IHJCXVZDYSXXFT-UHFFFAOYSA-N	C6H8ClN3O4S2	C1=C(C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)N)N	Aminobenzenesulfonamides	154.4324501
Chloraminophenamide|C07460	307.9537755	-1	[M+Na]+	IHJCXVZDYSXXFT-UHFFFAOYSA-N	C6H8ClN3O4S2	C1=C(C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)N)N	Aminobenzenesulfonamides	161.9865037
Chloraminophenamide|C07460	302.9983755	-1	[M+NH4]+	IHJCXVZDYSXXFT-UHFFFAOYSA-N	C6H8ClN3O4S2	C1=C(C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)N)N	Aminobenzenesulfonamides	161.0688571
Chlorothiazide|C07461	295.9561254	-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	159.9900167
Chlorothiazide|C07461	277.9455254	-1	[M+H-H2O]+	JBMKAUGHUNFTOL-UHFFFAOYSA-N	C7H6ClN3O4S2	C1=C2C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)N=CN2	1,2,4-benzothiadiazine-1,1-dioxides	156.4849506
Chlorothiazide|C07461	317.9381254	-1	[M+Na]+	JBMKAUGHUNFTOL-UHFFFAOYSA-N	C7H6ClN3O4S2	C1=C2C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)N=CN2	1,2,4-benzothiadiazine-1,1-dioxides	164.174271
Chlorothiazide|C07461	312.9827254	-1	[M+NH4]+	JBMKAUGHUNFTOL-UHFFFAOYSA-N	C7H6ClN3O4S2	C1=C2C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)N=CN2	1,2,4-benzothiadiazine-1,1-dioxides	163.2400664
Terfenadine|C07463	472.3210299	-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	220.8712618
Terfenadine|C07463	454.3104299	-1	[M+H-H2O]+	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	218.9912168
Terfenadine|C07463	494.3030299	-1	[M+Na]+	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	223.079996
Terfenadine|C07463	489.3476299	-1	[M+NH4]+	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	222.5903369
Ketanserin|C07464	396.17182	-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	192.4446397
Ketanserin|C07464	378.16122	-1	[M+H-H2O]+	FPCCSQOGAWCVBH-UHFFFAOYSA-N	C22H22FN3O3	C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=O	Alkyl-phenylketones	189.8557879
Ketanserin|C07464	418.15382	-1	[M+Na]+	FPCCSQOGAWCVBH-UHFFFAOYSA-N	C22H22FN3O3	C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=O	Alkyl-phenylketones	195.5115178
Ketanserin|C07464	413.19842	-1	[M+NH4]+	FPCCSQOGAWCVBH-UHFFFAOYSA-N	C22H22FN3O3	C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=O	Alkyl-phenylketones	194.829094
Remikiren|C07465	631.3524067	-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	244.5960781
Remikiren|C07465	613.3418067	-1	[M+H-H2O]+	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	243.8398051
Remikiren|C07465	653.3344067	-1	[M+Na]+	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	245.4426274
Remikiren|C07465	648.3790067	-1	[M+NH4]+	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	245.2591154
Enalkiren|C07466	657.433434	-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	255.174919
Enalkiren|C07466	639.422834	-1	[M+H-H2O]+	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	254.5207393
Enalkiren|C07466	679.415434	-1	[M+Na]+	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	255.9013012
Enalkiren|C07466	674.460034	-1	[M+NH4]+	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	255.7444502
Eprosartan|C07467	425.1529784	-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	201.0143758
Eprosartan|C07467	407.1423784	-1	[M+H-H2O]+	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	198.6601846
Eprosartan|C07467	447.1349784	-1	[M+Na]+	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	203.7955123
Eprosartan|C07467	442.1795784	-1	[M+NH4]+	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	203.1774328
Candesartan|C07468	441.1669887	-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	207.0759178
Candesartan|C07468	423.1563887	-1	[M+H-H2O]+	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	204.6185633
Candesartan|C07468	463.1489887	-1	[M+Na]+	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	209.9820114
Candesartan|C07468	458.1935887	-1	[M+NH4]+	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	209.3358554
Irbesartan|C07469	429.2397597	-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	205.5974934
Irbesartan|C07469	411.2291597	-1	[M+H-H2O]+	YOSHYTLCDANDAN-UHFFFAOYSA-N	C25H28N6O	CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5	Biphenyls and derivatives	203.3854372
Irbesartan|C07469	451.2217597	-1	[M+Na]+	YOSHYTLCDANDAN-UHFFFAOYSA-N	C25H28N6O	CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5	Biphenyls and derivatives	208.2068596
Irbesartan|C07469	446.2663597	-1	[M+NH4]+	YOSHYTLCDANDAN-UHFFFAOYSA-N	C25H28N6O	CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5	Biphenyls and derivatives	207.6273357
Methacholine|C07471	161.141054	-1	[M+H]+	NZWOPGCLSHLLPA-UHFFFAOYSA-N	C8H18NO2	CC(C[N+](C)(C)C)OC(=O)C	Tetraalkylammonium salts	135.3578057
Methacholine|C07471	143.130454	-1	[M+H-H2O]+	NZWOPGCLSHLLPA-UHFFFAOYSA-N	C8H18NO2	CC(C[N+](C)(C)C)OC(=O)C	Tetraalkylammonium salts	131.7406738
Methacholine|C07471	183.123054	-1	[M+Na]+	NZWOPGCLSHLLPA-UHFFFAOYSA-N	C8H18NO2	CC(C[N+](C)(C)C)OC(=O)C	Tetraalkylammonium salts	139.6898349
Methacholine|C07471	178.167654	-1	[M+NH4]+	NZWOPGCLSHLLPA-UHFFFAOYSA-N	C8H18NO2	CC(C[N+](C)(C)C)OC(=O)C	Tetraalkylammonium salts	138.721274
Muscarine|C07473	175.156704	-1	[M+H]+	UQOFGTXDASPNLL-XHNCKOQMSA-N	C9H20NO2	C[C@H]1[C@@H](C[C@H](O1)C[N+](C)(C)C)O	Pentoses	138.2034954
Muscarine|C07473	157.146104	-1	[M+H-H2O]+	UQOFGTXDASPNLL-XHNCKOQMSA-N	C9H20NO2	C[C@H]1[C@@H](C[C@H](O1)C[N+](C)(C)C)O	Pentoses	134.2563068
Muscarine|C07473	197.138704	-1	[M+Na]+	UQOFGTXDASPNLL-XHNCKOQMSA-N	C9H20NO2	C[C@H]1[C@@H](C[C@H](O1)C[N+](C)(C)C)O	Pentoses	142.9350881
Muscarine|C07473	192.183304	-1	[M+NH4]+	UQOFGTXDASPNLL-XHNCKOQMSA-N	C9H20NO2	C[C@H]1[C@@H](C[C@H](O1)C[N+](C)(C)C)O	Pentoses	141.8767729
Pilocarpine|C07474	209.1284779	-1	[M+H]+	QCHFTSOMWOSFHM-WPRPVWTQSA-N	C11H16N2O2	CC[C@H]1[C@H](COC1=O)CC2=CN=CN2C	Alkaloids and derivatives	145.7994673
Pilocarpine|C07474	191.1178779	-1	[M+H-H2O]+	QCHFTSOMWOSFHM-WPRPVWTQSA-N	C11H16N2O2	CC[C@H]1[C@H](COC1=O)CC2=CN=CN2C	Alkaloids and derivatives	141.5835734
Pilocarpine|C07474	231.1104779	-1	[M+Na]+	QCHFTSOMWOSFHM-WPRPVWTQSA-N	C11H16N2O2	CC[C@H]1[C@H](COC1=O)CC2=CN=CN2C	Alkaloids and derivatives	150.8562779
Pilocarpine|C07474	226.1550779	-1	[M+NH4]+	QCHFTSOMWOSFHM-WPRPVWTQSA-N	C11H16N2O2	CC[C@H]1[C@H](COC1=O)CC2=CN=CN2C	Alkaloids and derivatives	149.7249143
Lobeline|C07475	338.2114793	-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	189.74036
Lobeline|C07475	320.2008793	-1	[M+H-H2O]+	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	186.4390597
Lobeline|C07475	360.1934793	-1	[M+Na]+	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	193.6786878
Lobeline|C07475	355.2380793	-1	[M+NH4]+	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	192.7996483
2-Hydroxy-5-methyl-cis,cis-muconate|C07478	173.0444734	-1	[M+H]+	PQXOJASKFLIATD-VOERYJCWSA-N	C7H8O5	C/C(=C/C=C(\C(=O)O)/O)/C(=O)O	Medium-chain fatty acids	138.4631782
2-Hydroxy-5-methyl-cis,cis-muconate|C07478	155.0338734	-1	[M+H-H2O]+	PQXOJASKFLIATD-VOERYJCWSA-N	C7H8O5	C/C(=C/C=C(\C(=O)O)/O)/C(=O)O	Medium-chain fatty acids	134.5132735
2-Hydroxy-5-methyl-cis,cis-muconate|C07478	195.0264734	-1	[M+Na]+	PQXOJASKFLIATD-VOERYJCWSA-N	C7H8O5	C/C(=C/C=C(\C(=O)O)/O)/C(=O)O	Medium-chain fatty acids	143.1997271
2-Hydroxy-5-methyl-cis,cis-muconate|C07478	190.0710734	-1	[M+NH4]+	PQXOJASKFLIATD-VOERYJCWSA-N	C7H8O5	C/C(=C/C=C(\C(=O)O)/O)/C(=O)O	Medium-chain fatty acids	142.1401378
2-Oxo-5-methyl-cis-muconate|C07479	173.0444734	-1	[M+H]+	OQBDUIUEEGGDSS-IHWYPQMZSA-N	C7H8O5	CC(/C=C\C(=O)C(=O)O)C(=O)O	Medium-chain keto acids and derivatives	138.1112748
2-Oxo-5-methyl-cis-muconate|C07479	155.0338734	-1	[M+H-H2O]+	OQBDUIUEEGGDSS-IHWYPQMZSA-N	C7H8O5	CC(/C=C\C(=O)C(=O)O)C(=O)O	Medium-chain keto acids and derivatives	134.1693318
2-Oxo-5-methyl-cis-muconate|C07479	195.0264734	-1	[M+Na]+	OQBDUIUEEGGDSS-IHWYPQMZSA-N	C7H8O5	CC(/C=C\C(=O)C(=O)O)C(=O)O	Medium-chain keto acids and derivatives	142.8381526
2-Oxo-5-methyl-cis-muconate|C07479	190.0710734	-1	[M+NH4]+	OQBDUIUEEGGDSS-IHWYPQMZSA-N	C7H8O5	CC(/C=C\C(=O)C(=O)O)C(=O)O	Medium-chain keto acids and derivatives	141.7807388
Theobromine|C07480	181.0720256	-1	[M+H]+	YAPQBXQYLJRXSA-UHFFFAOYSA-N	C7H8N4O2	CN1C=NC2=C1C(=O)NC(=O)N2C	Xanthines	137.8588614
Theobromine|C07480	163.0614256	-1	[M+H-H2O]+	YAPQBXQYLJRXSA-UHFFFAOYSA-N	C7H8N4O2	CN1C=NC2=C1C(=O)NC(=O)N2C	Xanthines	133.5382909
Theobromine|C07480	203.0540256	-1	[M+Na]+	YAPQBXQYLJRXSA-UHFFFAOYSA-N	C7H8N4O2	CN1C=NC2=C1C(=O)NC(=O)N2C	Xanthines	143.0447317
Theobromine|C07480	198.0986256	-1	[M+NH4]+	YAPQBXQYLJRXSA-UHFFFAOYSA-N	C7H8N4O2	CN1C=NC2=C1C(=O)NC(=O)N2C	Xanthines	141.8841539
Caffeine|C07481	195.0876756	-1	[M+H]+	RYYVLZVUVIJVGH-UHFFFAOYSA-N	C8H10N4O2	CN1C=NC2=C1C(=O)N(C(=O)N2C)C	Xanthines	141.0074782
Caffeine|C07481	177.0770756	-1	[M+H-H2O]+	RYYVLZVUVIJVGH-UHFFFAOYSA-N	C8H10N4O2	CN1C=NC2=C1C(=O)N(C(=O)N2C)C	Xanthines	136.8552769
Caffeine|C07481	217.0696756	-1	[M+Na]+	RYYVLZVUVIJVGH-UHFFFAOYSA-N	C8H10N4O2	CN1C=NC2=C1C(=O)N(C(=O)N2C)C	Xanthines	145.9870136
Caffeine|C07481	212.1142756	-1	[M+NH4]+	RYYVLZVUVIJVGH-UHFFFAOYSA-N	C8H10N4O2	CN1C=NC2=C1C(=O)N(C(=O)N2C)C	Xanthines	144.8730261
Montelukast|C07482	586.217743	-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	244.6752843
Montelukast|C07482	568.207143	-1	[M+H-H2O]+	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	243.2105843
Montelukast|C07482	608.199743	-1	[M+Na]+	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	246.3820515
Montelukast|C07482	603.244343	-1	[M+NH4]+	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	246.0050605
Zaleplon|C07484	306.1349602	-1	[M+H]+	HUNXMJYCHXQEGX-UHFFFAOYSA-N	C17H15N5O	CCN(C1=CC=CC(=C1)C2=CC=NC3=C(C=NN23)C#N)C(=O)C	Phenylpyrimidines	171.0938328
Zaleplon|C07484	288.1243602	-1	[M+H-H2O]+	HUNXMJYCHXQEGX-UHFFFAOYSA-N	C17H15N5O	CCN(C1=CC=CC(=C1)C2=CC=NC3=C(C=NN23)C#N)C(=O)C	Phenylpyrimidines	167.6933402
Zaleplon|C07484	328.1169602	-1	[M+Na]+	HUNXMJYCHXQEGX-UHFFFAOYSA-N	C17H15N5O	CCN(C1=CC=CC(=C1)C2=CC=NC3=C(C=NN23)C#N)C(=O)C	Phenylpyrimidines	175.1518103
Zaleplon|C07484	323.1615602	-1	[M+NH4]+	HUNXMJYCHXQEGX-UHFFFAOYSA-N	C17H15N5O	CCN(C1=CC=CC(=C1)C2=CC=NC3=C(C=NN23)C#N)C(=O)C	Phenylpyrimidines	174.2459385
Oxotremorine|C07485	207.1492133	-1	[M+H]+	RSDOPYMFZBJHRL-UHFFFAOYSA-N	C12H18N2O	C1CCN(C1)CC#CCN2CCCC2=O	N-alkylpyrrolidines	147.3840365
Oxotremorine|C07485	189.1386133	-1	[M+H-H2O]+	RSDOPYMFZBJHRL-UHFFFAOYSA-N	C12H18N2O	C1CCN(C1)CC#CCN2CCCC2=O	N-alkylpyrrolidines	143.3971274
Oxotremorine|C07485	229.1312133	-1	[M+Na]+	RSDOPYMFZBJHRL-UHFFFAOYSA-N	C12H18N2O	C1CCN(C1)CC#CCN2CCCC2=O	N-alkylpyrrolidines	152.1617848
Oxotremorine|C07485	224.1758133	-1	[M+NH4]+	RSDOPYMFZBJHRL-UHFFFAOYSA-N	C12H18N2O	C1CCN(C1)CC#CCN2CCCC2=O	N-alkylpyrrolidines	151.0932864
Nordazepam|C07486	271.0632907	-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	159.1632062
Nordazepam|C07486	253.0526907	-1	[M+H-H2O]+	AKPLHCDWDRPJGD-UHFFFAOYSA-N	C15H11ClN2O	C1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3	1,4-benzodiazepines	155.2475324
Nordazepam|C07486	293.0452907	-1	[M+Na]+	AKPLHCDWDRPJGD-UHFFFAOYSA-N	C15H11ClN2O	C1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3	1,4-benzodiazepines	163.8503007
Nordazepam|C07486	288.0898907	-1	[M+NH4]+	AKPLHCDWDRPJGD-UHFFFAOYSA-N	C15H11ClN2O	C1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3	1,4-benzodiazepines	162.802588
Nitrazepam|C07487	282.0873413	-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	162.9624063
Nitrazepam|C07487	264.0767413	-1	[M+H-H2O]+	KJONHKAYOJNZEC-UHFFFAOYSA-N	C15H11N3O3	C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3	1,4-benzodiazepines	159.1783966
Nitrazepam|C07487	304.0693413	-1	[M+Na]+	KJONHKAYOJNZEC-UHFFFAOYSA-N	C15H11N3O3	C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3	1,4-benzodiazepines	167.4882364
Nitrazepam|C07487	299.1139413	-1	[M+NH4]+	KJONHKAYOJNZEC-UHFFFAOYSA-N	C15H11N3O3	C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3	1,4-benzodiazepines	166.4769285
DMPP|C07488	319.0665968	-1	[M+H]+	XFZJGFIKQCCLGK-UHFFFAOYSA-M	C12H19IN2	C[N+]1(CCN(CC1)C2=CC=CC=C2)C.[I-]	Phenylpiperazines	174.5463606
DMPP|C07488	301.0559968	-1	[M+H-H2O]+	XFZJGFIKQCCLGK-UHFFFAOYSA-M	C12H19IN2	C[N+]1(CCN(CC1)C2=CC=CC=C2)C.[I-]	Phenylpiperazines	171.3699789
DMPP|C07488	341.0485968	-1	[M+Na]+	XFZJGFIKQCCLGK-UHFFFAOYSA-M	C12H19IN2	C[N+]1(CCN(CC1)C2=CC=CC=C2)C.[I-]	Phenylpiperazines	178.3324991
DMPP|C07488	336.0931968	-1	[M+NH4]+	XFZJGFIKQCCLGK-UHFFFAOYSA-M	C12H19IN2	C[N+]1(CCN(CC1)C2=CC=CC=C2)C.[I-]	Phenylpiperazines	177.4877412
Glutethimide|C07489	218.1175788	-1	[M+H]+	JMBQKKAJIKAWKF-UHFFFAOYSA-N	C13H15NO2	CCC1(CCC(=O)NC1=O)C2=CC=CC=C2	Phenylpiperidines	149.6939078
Glutethimide|C07489	200.1069788	-1	[M+H-H2O]+	JMBQKKAJIKAWKF-UHFFFAOYSA-N	C13H15NO2	CCC1(CCC(=O)NC1=O)C2=CC=CC=C2	Phenylpiperidines	145.5586785
Glutethimide|C07489	240.0995788	-1	[M+Na]+	JMBQKKAJIKAWKF-UHFFFAOYSA-N	C13H15NO2	CCC1(CCC(=O)NC1=O)C2=CC=CC=C2	Phenylpiperidines	154.6515126
Glutethimide|C07489	235.1441788	-1	[M+NH4]+	JMBQKKAJIKAWKF-UHFFFAOYSA-N	C13H15NO2	CCC1(CCC(=O)NC1=O)C2=CC=CC=C2	Phenylpiperidines	153.5425831
Trichloroethanol|C07490	148.9322478	-1	[M+H]+	KPWDGTGXUYRARH-UHFFFAOYSA-N	C2H3Cl3O	C(C(Cl)(Cl)Cl)O	Chlorohydrins	127.9750479
Trichloroethanol|C07490	130.9216478	-1	[M+H-H2O]+	KPWDGTGXUYRARH-UHFFFAOYSA-N	C2H3Cl3O	C(C(Cl)(Cl)Cl)O	Chlorohydrins	124.0224532
Trichloroethanol|C07490	170.9142478	-1	[M+Na]+	KPWDGTGXUYRARH-UHFFFAOYSA-N	C2H3Cl3O	C(C(Cl)(Cl)Cl)O	Chlorohydrins	132.7183518
Trichloroethanol|C07490	165.9588478	-1	[M+NH4]+	KPWDGTGXUYRARH-UHFFFAOYSA-N	C2H3Cl3O	C(C(Cl)(Cl)Cl)O	Chlorohydrins	131.6569088
Carbaryl|C07491	202.0862787	-1	[M+H]+	CVXBEEMKQHEXEN-UHFFFAOYSA-N	C12H11NO2	CNC(=O)OC1=CC=CC2=CC=CC=C21	Naphthalenes	143.4043251
Carbaryl|C07491	184.0756787	-1	[M+H-H2O]+	CVXBEEMKQHEXEN-UHFFFAOYSA-N	C12H11NO2	CNC(=O)OC1=CC=CC2=CC=CC=C21	Naphthalenes	139.1753177
Carbaryl|C07491	224.0682787	-1	[M+Na]+	CVXBEEMKQHEXEN-UHFFFAOYSA-N	C12H11NO2	CNC(=O)OC1=CC=CC2=CC=CC=C21	Naphthalenes	148.4769468
Carbaryl|C07491	219.1128787	-1	[M+NH4]+	CVXBEEMKQHEXEN-UHFFFAOYSA-N	C12H11NO2	CNC(=O)OC1=CC=CC2=CC=CC=C21	Naphthalenes	147.3420386
Oxcarbazepine|C07492	253.0971777	-1	[M+H]+	CTRLABGOLIVAIY-UHFFFAOYSA-N	C15H12N2O2	C1C2=CC=CC=C2N(C3=CC=CC=C3C1=O)C(=O)N	Dibenzazepines	156.8372777
Oxcarbazepine|C07492	235.0865777	-1	[M+H-H2O]+	CTRLABGOLIVAIY-UHFFFAOYSA-N	C15H12N2O2	C1C2=CC=CC=C2N(C3=CC=CC=C3C1=O)C(=O)N	Dibenzazepines	152.8430905
Oxcarbazepine|C07492	275.0791777	-1	[M+Na]+	CTRLABGOLIVAIY-UHFFFAOYSA-N	C15H12N2O2	C1C2=CC=CC=C2N(C3=CC=CC=C3C1=O)C(=O)N	Dibenzazepines	161.6209974
Oxcarbazepine|C07492	270.1237777	-1	[M+NH4]+	CTRLABGOLIVAIY-UHFFFAOYSA-N	C15H12N2O2	C1C2=CC=CC=C2N(C3=CC=CC=C3C1=O)C(=O)N	Dibenzazepines	160.5514287
10-Hydroxycarbazepine|C07493	255.1128278	-1	[M+H]+	BMPDWHIDQYTSHX-UHFFFAOYSA-N	C15H14N2O2	C1C(C2=CC=CC=C2N(C3=CC=CC=C31)C(=O)N)O	Dibenzazepines	158.854722
10-Hydroxycarbazepine|C07493	237.1022278	-1	[M+H-H2O]+	BMPDWHIDQYTSHX-UHFFFAOYSA-N	C15H14N2O2	C1C(C2=CC=CC=C2N(C3=CC=CC=C31)C(=O)N)O	Dibenzazepines	154.9129521
10-Hydroxycarbazepine|C07493	277.0948278	-1	[M+Na]+	BMPDWHIDQYTSHX-UHFFFAOYSA-N	C15H14N2O2	C1C(C2=CC=CC=C2N(C3=CC=CC=C31)C(=O)N)O	Dibenzazepines	163.574326
10-Hydroxycarbazepine|C07493	272.1394278	-1	[M+NH4]+	BMPDWHIDQYTSHX-UHFFFAOYSA-N	C15H14N2O2	C1C(C2=CC=CC=C2N(C3=CC=CC=C31)C(=O)N)O	Dibenzazepines	162.5192232
Soman|C07494	183.0944947	-1	[M+H]+	GRXKLBBBQUKJJZ-UHFFFAOYSA-N	C7H16FO2P	CC(C(C)(C)C)OP(=O)(C)F	Phosphonic acid esters	138.9055897
Soman|C07494	165.0838947	-1	[M+H-H2O]+	GRXKLBBBQUKJJZ-UHFFFAOYSA-N	C7H16FO2P	CC(C(C)(C)C)OP(=O)(C)F	Phosphonic acid esters	135.3004161
Soman|C07494	205.0764947	-1	[M+Na]+	GRXKLBBBQUKJJZ-UHFFFAOYSA-N	C7H16FO2P	CC(C(C)(C)C)OP(=O)(C)F	Phosphonic acid esters	143.2211569
Soman|C07494	200.1210947	-1	[M+NH4]+	GRXKLBBBQUKJJZ-UHFFFAOYSA-N	C7H16FO2P	CC(C(C)(C)C)OP(=O)(C)F	Phosphonic acid esters	142.2564847
Dihydroxycarbazepine|C07495	271.1077424	-1	[M+H]+	PRGQOPPDPVELEG-UHFFFAOYSA-N	C15H14N2O3	C1=CC=C2C(=C1)C(C(C3=CC=CC=C3N2C(=O)N)O)O	Dibenzazepines	163.0620442
Dihydroxycarbazepine|C07495	253.0971424	-1	[M+H-H2O]+	PRGQOPPDPVELEG-UHFFFAOYSA-N	C15H14N2O3	C1=CC=C2C(=C1)C(C(C3=CC=CC=C3N2C(=O)N)O)O	Dibenzazepines	159.2441546
Dihydroxycarbazepine|C07495	293.0897424	-1	[M+Na]+	PRGQOPPDPVELEG-UHFFFAOYSA-N	C15H14N2O3	C1=CC=C2C(=C1)C(C(C3=CC=CC=C3N2C(=O)N)O)O	Dibenzazepines	167.6296569
Dihydroxycarbazepine|C07495	288.1343424	-1	[M+NH4]+	PRGQOPPDPVELEG-UHFFFAOYSA-N	C15H14N2O3	C1=CC=C2C(=C1)C(C(C3=CC=CC=C3N2C(=O)N)O)O	Dibenzazepines	166.60889
Carbamazepine-10,11-epoxide|C07496	253.0971777	-1	[M+H]+	ZRWWEEVEIOGMMT-UHFFFAOYSA-N	C15H12N2O2	C1=CC=C2C(=C1)C3C(O3)C4=CC=CC=C4N2C(=O)N	Dibenzazepines	158.0046635
Carbamazepine-10,11-epoxide|C07496	235.0865777	-1	[M+H-H2O]+	ZRWWEEVEIOGMMT-UHFFFAOYSA-N	C15H12N2O2	C1=CC=C2C(=C1)C3C(O3)C4=CC=CC=C4N2C(=O)N	Dibenzazepines	154.0338463
Carbamazepine-10,11-epoxide|C07496	275.0791777	-1	[M+Na]+	ZRWWEEVEIOGMMT-UHFFFAOYSA-N	C15H12N2O2	C1=CC=C2C(=C1)C3C(O3)C4=CC=CC=C4N2C(=O)N	Dibenzazepines	162.7599894
Carbamazepine-10,11-epoxide|C07496	270.1237777	-1	[M+NH4]+	ZRWWEEVEIOGMMT-UHFFFAOYSA-N	C15H12N2O2	C1=CC=C2C(=C1)C3C(O3)C4=CC=CC=C4N2C(=O)N	Dibenzazepines	161.6968086
Malathion|C07497	331.0433671	-1	[M+H]+	JXSJBGJIGXNWCI-UHFFFAOYSA-N	C10H19O6PS2	CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC	Fatty acid esters	165.4550912
Malathion|C07497	313.0327671	-1	[M+H-H2O]+	JXSJBGJIGXNWCI-UHFFFAOYSA-N	C10H19O6PS2	CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC	Fatty acid esters	163.174041
Malathion|C07497	353.0253671	-1	[M+Na]+	JXSJBGJIGXNWCI-UHFFFAOYSA-N	C10H19O6PS2	CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC	Fatty acid esters	168.1523225
Malathion|C07497	348.0699671	-1	[M+NH4]+	JXSJBGJIGXNWCI-UHFFFAOYSA-N	C10H19O6PS2	CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC	Fatty acid esters	167.5526489
Malaoxon|C07498	315.0662107	-1	[M+H]+	WSORODGWGUUOBO-UHFFFAOYSA-N	C10H19O7PS	CCOC(=O)CC(C(=O)OCC)SP(=O)(OC)OC	Fatty acid esters	168.8533073
Malaoxon|C07498	297.0556107	-1	[M+H-H2O]+	WSORODGWGUUOBO-UHFFFAOYSA-N	C10H19O7PS	CCOC(=O)CC(C(=O)OCC)SP(=O)(OC)OC	Fatty acid esters	166.0927328
Malaoxon|C07498	337.0482107	-1	[M+Na]+	WSORODGWGUUOBO-UHFFFAOYSA-N	C10H19O7PS	CCOC(=O)CC(C(=O)OCC)SP(=O)(OC)OC	Fatty acid esters	172.1331028
Malaoxon|C07498	332.0928107	-1	[M+NH4]+	WSORODGWGUUOBO-UHFFFAOYSA-N	C10H19O7PS	CCOC(=O)CC(C(=O)OCC)SP(=O)(OC)OC	Fatty acid esters	171.4023712
Phenylethylmalonamide|C07499	207.1128278	-1	[M+H]+	JFZHPFOXAAIUMB-UHFFFAOYSA-N	C11H14N2O2	CCC(C1=CC=CC=C1)(C(=O)N)C(=O)N	Phenylacetamides	146.1620799
Phenylethylmalonamide|C07499	189.1022278	-1	[M+H-H2O]+	JFZHPFOXAAIUMB-UHFFFAOYSA-N	C11H14N2O2	CCC(C1=CC=CC=C1)(C(=O)N)C(=O)N	Phenylacetamides	142.1239877
Phenylethylmalonamide|C07499	229.0948278	-1	[M+Na]+	JFZHPFOXAAIUMB-UHFFFAOYSA-N	C11H14N2O2	CCC(C1=CC=CC=C1)(C(=O)N)C(=O)N	Phenylacetamides	151.00199
Phenylethylmalonamide|C07499	224.1394278	-1	[M+NH4]+	JFZHPFOXAAIUMB-UHFFFAOYSA-N	C11H14N2O2	CCC(C1=CC=CC=C1)(C(=O)N)C(=O)N	Phenylacetamides	149.9195088
Vigabatrin|C07500	130.0862787	-1	[M+H]+	PJDFLNIOAUIZSL-UHFFFAOYSA-N	C6H11NO2	C=CC(CCC(=O)O)N	Gamma amino acids and derivatives	132.2173483
Vigabatrin|C07500	112.0756787	-1	[M+H-H2O]+	PJDFLNIOAUIZSL-UHFFFAOYSA-N	C6H11NO2	C=CC(CCC(=O)O)N	Gamma amino acids and derivatives	128.0244919
Vigabatrin|C07500	152.0682787	-1	[M+Na]+	PJDFLNIOAUIZSL-UHFFFAOYSA-N	C6H11NO2	C=CC(CCC(=O)O)N	Gamma amino acids and derivatives	137.2534922
Vigabatrin|C07500	147.1128787	-1	[M+NH4]+	PJDFLNIOAUIZSL-UHFFFAOYSA-N	C6H11NO2	C=CC(CCC(=O)O)N	Gamma amino acids and derivatives	136.1260783
Felbamate|C07501	239.102657	-1	[M+H]+	WKGXYQFOCVYPAC-UHFFFAOYSA-N	C11H14N2O4	C1=CC=C(C=C1)C(COC(=O)N)COC(=O)N	Benzene and substituted derivatives	151.7744545
Felbamate|C07501	221.092057	-1	[M+H-H2O]+	WKGXYQFOCVYPAC-UHFFFAOYSA-N	C11H14N2O4	C1=CC=C(C=C1)C(COC(=O)N)COC(=O)N	Benzene and substituted derivatives	148.0587292
Felbamate|C07501	261.084657	-1	[M+Na]+	WKGXYQFOCVYPAC-UHFFFAOYSA-N	C11H14N2O4	C1=CC=C(C=C1)C(COC(=O)N)COC(=O)N	Benzene and substituted derivatives	156.2195329
Felbamate|C07501	256.129257	-1	[M+NH4]+	WKGXYQFOCVYPAC-UHFFFAOYSA-N	C11H14N2O4	C1=CC=C(C=C1)C(COC(=O)N)COC(=O)N	Benzene and substituted derivatives	155.2261825
Topiramate|C07502	340.1060878	-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	175.6578065
Topiramate|C07502	322.0954878	-1	[M+H-H2O]+	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	172.7499113
Topiramate|C07502	362.0880878	-1	[M+Na]+	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	179.1137175
Topiramate|C07502	357.1326878	-1	[M+NH4]+	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	178.343639
Tiagabine|C07503	376.1399712	-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	188.0769937
Tiagabine|C07503	358.1293712	-1	[M+H-H2O]+	PBJUNZJWGZTSKL-MRXNPFEDSA-N	C20H25NO2S2	CC1=C(SC=C1)C(=CCCN2CCC[C@H](C2)C(=O)O)C3=C(C=CS3)C	Piperidinecarboxylic acids	185.281214
Tiagabine|C07503	398.1219712	-1	[M+Na]+	PBJUNZJWGZTSKL-MRXNPFEDSA-N	C20H25NO2S2	CC1=C(SC=C1)C(=CCCN2CCC[C@H](C2)C(=O)O)C3=C(C=CS3)C	Piperidinecarboxylic acids	191.3977769
Tiagabine|C07503	393.1665712	-1	[M+NH4]+	PBJUNZJWGZTSKL-MRXNPFEDSA-N	C20H25NO2S2	CC1=C(SC=C1)C(=CCCN2CCC[C@H](C2)C(=O)O)C3=C(C=CS3)C	Piperidinecarboxylic acids	190.657991
Zonisamide|C07504	213.0328632	-1	[M+H]+	UBQNRHZMVUUOMG-UHFFFAOYSA-N	C8H8N2O3S	C1=CC=C2C(=C1)C(=NO2)CS(=O)(=O)N	Benzisoxazoles	144.8469598
Zonisamide|C07504	195.0222632	-1	[M+H-H2O]+	UBQNRHZMVUUOMG-UHFFFAOYSA-N	C8H8N2O3S	C1=CC=C2C(=C1)C(=NO2)CS(=O)(=O)N	Benzisoxazoles	140.6847979
Zonisamide|C07504	235.0148632	-1	[M+Na]+	UBQNRHZMVUUOMG-UHFFFAOYSA-N	C8H8N2O3S	C1=CC=C2C(=C1)C(=NO2)CS(=O)(=O)N	Benzisoxazoles	149.8372011
Zonisamide|C07504	230.0594632	-1	[M+NH4]+	UBQNRHZMVUUOMG-UHFFFAOYSA-N	C8H8N2O3S	C1=CC=C2C(=C1)C(=NO2)CS(=O)(=O)N	Benzisoxazoles	148.7209382
Ethosuximide|C07505	142.0862787	-1	[M+H]+	HAPOVYFOVVWLRS-UHFFFAOYSA-N	C7H11NO2	CCC1(CC(=O)NC1=O)C	Pyrrolidine-2-ones	129.6942222
Ethosuximide|C07505	124.0756787	-1	[M+H-H2O]+	HAPOVYFOVVWLRS-UHFFFAOYSA-N	C7H11NO2	CCC1(CC(=O)NC1=O)C	Pyrrolidine-2-ones	125.182924
Ethosuximide|C07505	164.0682787	-1	[M+Na]+	HAPOVYFOVVWLRS-UHFFFAOYSA-N	C7H11NO2	CCC1(CC(=O)NC1=O)C	Pyrrolidine-2-ones	135.1159966
Ethosuximide|C07505	159.1128787	-1	[M+NH4]+	HAPOVYFOVVWLRS-UHFFFAOYSA-N	C7H11NO2	CCC1(CC(=O)NC1=O)C	Pyrrolidine-2-ones	133.9019461
Propantheline|C07506	369.2298691	-1	[M+H]+	VVWYOYDLCMFIEM-UHFFFAOYSA-N	C23H30NO3	CC(C)[N+](C)(CCOC(=O)C1C2=CC=CC=C2OC3=CC=CC=C13)C(C)C	Xanthenes	190.2754239
Propantheline|C07506	351.2192691	-1	[M+H-H2O]+	VVWYOYDLCMFIEM-UHFFFAOYSA-N	C23H30NO3	CC(C)[N+](C)(CCOC(=O)C1C2=CC=CC=C2OC3=CC=CC=C13)C(C)C	Xanthenes	187.6904091
Propantheline|C07506	391.2118691	-1	[M+Na]+	VVWYOYDLCMFIEM-UHFFFAOYSA-N	C23H30NO3	CC(C)[N+](C)(CCOC(=O)C1C2=CC=CC=C2OC3=CC=CC=C13)C(C)C	Xanthenes	193.3421475
Propantheline|C07506	386.2564691	-1	[M+NH4]+	VVWYOYDLCMFIEM-UHFFFAOYSA-N	C23H30NO3	CC(C)[N+](C)(CCOC(=O)C1C2=CC=CC=C2OC3=CC=CC=C13)C(C)C	Xanthenes	192.6593254
Pirenzepine|C07508	352.1768251	-1	[M+H]+	RMHMFHUVIITRHF-UHFFFAOYSA-N	C19H21N5O2	CN1CCN(CC1)CC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4	1,4-benzodiazepines	183.0365562
Pirenzepine|C07508	334.1662251	-1	[M+H-H2O]+	RMHMFHUVIITRHF-UHFFFAOYSA-N	C19H21N5O2	CN1CCN(CC1)CC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4	1,4-benzodiazepines	180.0692722
Pirenzepine|C07508	374.1588251	-1	[M+Na]+	RMHMFHUVIITRHF-UHFFFAOYSA-N	C19H21N5O2	CN1CCN(CC1)CC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4	1,4-benzodiazepines	186.5655034
Pirenzepine|C07508	369.2034251	-1	[M+NH4]+	RMHMFHUVIITRHF-UHFFFAOYSA-N	C19H21N5O2	CN1CCN(CC1)CC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4	1,4-benzodiazepines	185.7789077
Diacetylmonoxime|C07509	102.0549785	-1	[M+H]+	FSEUPUDHEBLWJY-HWKANZROSA-N	C4H7NO2	C/C(=N\O)/C(=O)C	Ketoximes	125.9070365
Diacetylmonoxime|C07509	84.0443785	-1	[M+H-H2O]+	FSEUPUDHEBLWJY-HWKANZROSA-N	C4H7NO2	C/C(=N\O)/C(=O)C	Ketoximes	121.5769411
Diacetylmonoxime|C07509	124.0369785	-1	[M+Na]+	FSEUPUDHEBLWJY-HWKANZROSA-N	C4H7NO2	C/C(=N\O)/C(=O)C	Ketoximes	131.113406
Diacetylmonoxime|C07509	119.0815785	-1	[M+NH4]+	FSEUPUDHEBLWJY-HWKANZROSA-N	C4H7NO2	C/C(=N\O)/C(=O)C	Ketoximes	129.9473616
Hexamethonium|C07510	203.2481992	-1	[M+H]+	VZJFGSRCJCXDSG-UHFFFAOYSA-N	C12H30N2	C[N+](C)(C)CCCCCC[N+](C)(C)C	Hexamethonium compounds	156.1560132
Hexamethonium|C07510	185.2375992	-1	[M+H-H2O]+	VZJFGSRCJCXDSG-UHFFFAOYSA-N	C12H30N2	C[N+](C)(C)CCCCCC[N+](C)(C)C	Hexamethonium compounds	153.0204964
Hexamethonium|C07510	225.2301992	-1	[M+Na]+	VZJFGSRCJCXDSG-UHFFFAOYSA-N	C12H30N2	C[N+](C)(C)CCCCCC[N+](C)(C)C	Hexamethonium compounds	159.9026638
Hexamethonium|C07510	220.2747992	-1	[M+NH4]+	VZJFGSRCJCXDSG-UHFFFAOYSA-N	C12H30N2	C[N+](C)(C)CCCCCC[N+](C)(C)C	Hexamethonium compounds	159.0658173
Mecamylamine|C07511	168.1746998	-1	[M+H]+	IMYZQPCYWPFTAG-UHFFFAOYSA-N	C11H21N	CC1(C2CCC(C2)C1(C)NC)C	Bicyclic monoterpenoids	137.2772898
Mecamylamine|C07511	150.1640998	-1	[M+H-H2O]+	IMYZQPCYWPFTAG-UHFFFAOYSA-N	C11H21N	CC1(C2CCC(C2)C1(C)NC)C	Bicyclic monoterpenoids	133.1417717
Mecamylamine|C07511	190.1566998	-1	[M+Na]+	IMYZQPCYWPFTAG-UHFFFAOYSA-N	C11H21N	CC1(C2CCC(C2)C1(C)NC)C	Bicyclic monoterpenoids	142.239013
Mecamylamine|C07511	185.2012998	-1	[M+NH4]+	IMYZQPCYWPFTAG-UHFFFAOYSA-N	C11H21N	CC1(C2CCC(C2)C1(C)NC)C	Bicyclic monoterpenoids	141.1287974
Tetraethylammonium|C07512	131.1668748	-1	[M+H]+	CBXCPBUEXACCNR-UHFFFAOYSA-N	C8H20N	CC[N+](CC)(CC)CC	Tetraalkylammonium salts	129.5608107
Tetraethylammonium|C07512	113.1562748	-1	[M+H-H2O]+	CBXCPBUEXACCNR-UHFFFAOYSA-N	C8H20N	CC[N+](CC)(CC)CC	Tetraalkylammonium salts	125.6343947
Tetraethylammonium|C07512	153.1488748	-1	[M+Na]+	CBXCPBUEXACCNR-UHFFFAOYSA-N	C8H20N	CC[N+](CC)(CC)CC	Tetraalkylammonium salts	134.2746476
Tetraethylammonium|C07512	148.1934748	-1	[M+NH4]+	CBXCPBUEXACCNR-UHFFFAOYSA-N	C8H20N	CC[N+](CC)(CC)CC	Tetraalkylammonium salts	133.2196085
Methoxamine|C07513	212.1281435	-1	[M+H]+	WJAJPNHVVFWKKL-UHFFFAOYSA-N	C11H17NO3	CC(C(C1=C(C=CC(=C1)OC)OC)O)N	Dimethoxybenzenes	149.7489215
Methoxamine|C07513	194.1175435	-1	[M+H-H2O]+	WJAJPNHVVFWKKL-UHFFFAOYSA-N	C11H17NO3	CC(C(C1=C(C=CC(=C1)OC)OC)O)N	Dimethoxybenzenes	145.7667076
Methoxamine|C07513	234.1101435	-1	[M+Na]+	WJAJPNHVVFWKKL-UHFFFAOYSA-N	C11H17NO3	CC(C(C1=C(C=CC(=C1)OC)OC)O)N	Dimethoxybenzenes	154.5202961
Methoxamine|C07513	229.1547435	-1	[M+NH4]+	WJAJPNHVVFWKKL-UHFFFAOYSA-N	C11H17NO3	CC(C(C1=C(C=CC(=C1)OC)OC)O)N	Dimethoxybenzenes	153.4532955
Amphetamine|C07514	136.1120995	-1	[M+H]+	KWTSXDURSIMDCE-UHFFFAOYSA-N	C9H13N	CC(CC1=CC=CC=C1)N	Amphetamines and derivatives	129.142997
Amphetamine|C07514	118.1014995	-1	[M+H-H2O]+	KWTSXDURSIMDCE-UHFFFAOYSA-N	C9H13N	CC(CC1=CC=CC=C1)N	Amphetamines and derivatives	124.459376
Amphetamine|C07514	158.0940995	-1	[M+Na]+	KWTSXDURSIMDCE-UHFFFAOYSA-N	C9H13N	CC(CC1=CC=CC=C1)N	Amphetamines and derivatives	134.7752843
Amphetamine|C07514	153.1386995	-1	[M+NH4]+	KWTSXDURSIMDCE-UHFFFAOYSA-N	C9H13N	CC(CC1=CC=CC=C1)N	Amphetamines and derivatives	133.5137632
Halothane|C07515	196.8975245	-1	[M+H]+	BCQZXOMGPXTTIC-UHFFFAOYSA-N	C2HBrClF3	C(C(F)(F)F)(Cl)Br	Organofluorides	136.8497823
Halothane|C07515	178.8869245	-1	[M+H-H2O]+	BCQZXOMGPXTTIC-UHFFFAOYSA-N	C2HBrClF3	C(C(F)(F)F)(Cl)Br	Organofluorides	133.0339019
Halothane|C07515	218.8795245	-1	[M+Na]+	BCQZXOMGPXTTIC-UHFFFAOYSA-N	C2HBrClF3	C(C(F)(F)F)(Cl)Br	Organofluorides	141.4225139
Halothane|C07515	213.9241245	-1	[M+NH4]+	BCQZXOMGPXTTIC-UHFFFAOYSA-N	C2HBrClF3	C(C(F)(F)F)(Cl)Br	Organofluorides	140.3998732
Enflurane|C07516	184.9787335	-1	[M+H]+	JPGQOUSTVILISH-UHFFFAOYSA-N	C3H2ClF5O	C(C(OC(F)F)(F)F)(F)Cl	Organofluorides	136.6992098
Enflurane|C07516	166.9681335	-1	[M+H-H2O]+	JPGQOUSTVILISH-UHFFFAOYSA-N	C3H2ClF5O	C(C(OC(F)F)(F)F)(F)Cl	Organofluorides	132.8432414
Enflurane|C07516	206.9607335	-1	[M+Na]+	JPGQOUSTVILISH-UHFFFAOYSA-N	C3H2ClF5O	C(C(OC(F)F)(F)F)(F)Cl	Organofluorides	141.3208652
Enflurane|C07516	202.0053335	-1	[M+NH4]+	JPGQOUSTVILISH-UHFFFAOYSA-N	C3H2ClF5O	C(C(OC(F)F)(F)F)(F)Cl	Organofluorides	140.2871974
Methoxyflurane|C07517	164.9680266	-1	[M+H]+	RFKMCNOHBTXSMU-UHFFFAOYSA-N	C3H4Cl2F2O	COC(C(Cl)Cl)(F)F	Dialkyl ethers	133.4739782
Methoxyflurane|C07517	146.9574266	-1	[M+H-H2O]+	RFKMCNOHBTXSMU-UHFFFAOYSA-N	C3H4Cl2F2O	COC(C(Cl)Cl)(F)F	Dialkyl ethers	129.5675989
Methoxyflurane|C07517	186.9500266	-1	[M+Na]+	RFKMCNOHBTXSMU-UHFFFAOYSA-N	C3H4Cl2F2O	COC(C(Cl)Cl)(F)F	Dialkyl ethers	138.1586698
Methoxyflurane|C07517	181.9946266	-1	[M+NH4]+	RFKMCNOHBTXSMU-UHFFFAOYSA-N	C3H4Cl2F2O	COC(C(Cl)Cl)(F)F	Dialkyl ethers	137.1106494
Isoflurane|C07518	184.9787335	-1	[M+H]+	PIWKPBJCKXDKJR-UHFFFAOYSA-N	C3H2ClF5O	C(C(F)(F)F)(OC(F)F)Cl	Organofluorides	136.7956261
Isoflurane|C07518	166.9681335	-1	[M+H-H2O]+	PIWKPBJCKXDKJR-UHFFFAOYSA-N	C3H2ClF5O	C(C(F)(F)F)(OC(F)F)Cl	Organofluorides	132.9387421
Isoflurane|C07518	206.9607335	-1	[M+Na]+	PIWKPBJCKXDKJR-UHFFFAOYSA-N	C3H2ClF5O	C(C(F)(F)F)(OC(F)F)Cl	Organofluorides	141.4184164
Isoflurane|C07518	202.0053335	-1	[M+NH4]+	PIWKPBJCKXDKJR-UHFFFAOYSA-N	C3H2ClF5O	C(C(F)(F)F)(OC(F)F)Cl	Organofluorides	140.3844911
Desflurane|C07519	169.008284	-1	[M+H]+	DPYMFVXJLLWWEU-UHFFFAOYSA-N	C3H2F6O	C(C(F)(F)F)(OC(F)F)F	Organofluorides	135.5828702
Desflurane|C07519	150.997684	-1	[M+H-H2O]+	DPYMFVXJLLWWEU-UHFFFAOYSA-N	C3H2F6O	C(C(F)(F)F)(OC(F)F)F	Organofluorides	131.6170964
Desflurane|C07519	190.990284	-1	[M+Na]+	DPYMFVXJLLWWEU-UHFFFAOYSA-N	C3H2F6O	C(C(F)(F)F)(OC(F)F)F	Organofluorides	140.3395401
Desflurane|C07519	186.034884	-1	[M+NH4]+	DPYMFVXJLLWWEU-UHFFFAOYSA-N	C3H2F6O	C(C(F)(F)F)(OC(F)F)F	Organofluorides	139.2753437
Sevoflurane|C07520	201.0145123	-1	[M+H]+	DFEYYRMXOJXZRJ-UHFFFAOYSA-N	C4H3F7O	C(OC(C(F)(F)F)C(F)(F)F)F	Dialkyl ethers	140.875802
Sevoflurane|C07520	183.0039123	-1	[M+H-H2O]+	DFEYYRMXOJXZRJ-UHFFFAOYSA-N	C4H3F7O	C(OC(C(F)(F)F)C(F)(F)F)F	Dialkyl ethers	137.0994812
Sevoflurane|C07520	222.9965123	-1	[M+Na]+	DFEYYRMXOJXZRJ-UHFFFAOYSA-N	C4H3F7O	C(OC(C(F)(F)F)C(F)(F)F)F	Dialkyl ethers	145.3990001
Sevoflurane|C07520	218.0411123	-1	[M+NH4]+	DFEYYRMXOJXZRJ-UHFFFAOYSA-N	C4H3F7O	C(OC(C(F)(F)F)C(F)(F)F)F	Dialkyl ethers	144.3876444
Thiopental|C07521	243.116199	-1	[M+H]+	IUJDSEJGGMCXSG-UHFFFAOYSA-N	C11H18N2O2S	CCCC(C)C1(C(=O)NC(=S)NC1=O)CC	Thiobarbituric acid derivatives	154.8177697
Thiopental|C07521	225.105599	-1	[M+H-H2O]+	IUJDSEJGGMCXSG-UHFFFAOYSA-N	C11H18N2O2S	CCCC(C)C1(C(=O)NC(=S)NC1=O)CC	Thiobarbituric acid derivatives	151.1649251
Thiopental|C07521	265.098199	-1	[M+Na]+	IUJDSEJGGMCXSG-UHFFFAOYSA-N	C11H18N2O2S	CCCC(C)C1(C(=O)NC(=S)NC1=O)CC	Thiobarbituric acid derivatives	159.1865076
Thiopental|C07521	260.142799	-1	[M+NH4]+	IUJDSEJGGMCXSG-UHFFFAOYSA-N	C11H18N2O2S	CCCC(C)C1(C(=O)NC(=S)NC1=O)CC	Thiobarbituric acid derivatives	158.2103258
Etomidate|C07522	245.1284779	-1	[M+H]+	NPUKDXXFDDZOKR-LLVKDONJSA-N	C14H16N2O2	CCOC(=O)C1=CN=CN1[C@H](C)C2=CC=CC=C2	Carbonylimidazoles	157.3656625
Etomidate|C07522	227.1178779	-1	[M+H-H2O]+	NPUKDXXFDDZOKR-LLVKDONJSA-N	C14H16N2O2	CCOC(=O)C1=CN=CN1[C@H](C)C2=CC=CC=C2	Carbonylimidazoles	153.5042575
Etomidate|C07522	267.1104779	-1	[M+Na]+	NPUKDXXFDDZOKR-LLVKDONJSA-N	C14H16N2O2	CCOC(=O)C1=CN=CN1[C@H](C)C2=CC=CC=C2	Carbonylimidazoles	161.9878777
Etomidate|C07522	262.1550779	-1	[M+NH4]+	NPUKDXXFDDZOKR-LLVKDONJSA-N	C14H16N2O2	CCOC(=O)C1=CN=CN1[C@H](C)C2=CC=CC=C2	Carbonylimidazoles	160.9546613
Propofol|C07523	179.1430653	-1	[M+H]+	OLBCVFGFOZPWHH-UHFFFAOYSA-N	C12H18O	CC(C)C1=C(C(=CC=C1)C(C)C)O	Cumenes	137.8642326
Propofol|C07523	161.1324653	-1	[M+H-H2O]+	OLBCVFGFOZPWHH-UHFFFAOYSA-N	C12H18O	CC(C)C1=C(C(=CC=C1)C(C)C)O	Cumenes	133.6186921
Propofol|C07523	201.1250653	-1	[M+Na]+	OLBCVFGFOZPWHH-UHFFFAOYSA-N	C12H18O	CC(C)C1=C(C(=CC=C1)C(C)C)O	Cumenes	142.9595368
Propofol|C07523	196.1696653	-1	[M+NH4]+	OLBCVFGFOZPWHH-UHFFFAOYSA-N	C12H18O	CC(C)C1=C(C(=CC=C1)C(C)C)O	Cumenes	141.8192767
Midazolam|C07524	326.0855034	-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	172.9804276
Midazolam|C07524	308.0749034	-1	[M+H-H2O]+	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	169.5013414
Midazolam|C07524	348.0675034	-1	[M+Na]+	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	177.1333339
Midazolam|C07524	343.1121034	-1	[M+NH4]+	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	176.206158
Ketamine|C07525	238.0993419	-1	[M+H]+	YQEZLKZALYSWHR-UHFFFAOYSA-N	C13H16ClNO	CNC1(CCCCC1=O)C2=CC=CC=C2Cl	Chlorobenzenes	152.910704
Ketamine|C07525	220.0887419	-1	[M+H-H2O]+	YQEZLKZALYSWHR-UHFFFAOYSA-N	C13H16ClNO	CNC1(CCCCC1=O)C2=CC=CC=C2Cl	Chlorobenzenes	148.9349848
Ketamine|C07525	260.0813419	-1	[M+Na]+	YQEZLKZALYSWHR-UHFFFAOYSA-N	C13H16ClNO	CNC1(CCCCC1=O)C2=CC=CC=C2Cl	Chlorobenzenes	157.672594
Ketamine|C07525	255.1259419	-1	[M+NH4]+	YQEZLKZALYSWHR-UHFFFAOYSA-N	C13H16ClNO	CNC1(CCCCC1=O)C2=CC=CC=C2Cl	Chlorobenzenes	156.6078788
Tetracaine|C07526	265.1910782	-1	[M+H]+	GKCBAIGFKIBETG-UHFFFAOYSA-N	C15H24N2O2	CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C	Benzoic acid esters	165.4446628
Tetracaine|C07526	247.1804782	-1	[M+H-H2O]+	GKCBAIGFKIBETG-UHFFFAOYSA-N	C15H24N2O2	CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C	Benzoic acid esters	162.2178024
Tetracaine|C07526	287.1730782	-1	[M+Na]+	GKCBAIGFKIBETG-UHFFFAOYSA-N	C15H24N2O2	CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C	Benzoic acid esters	169.2938664
Tetracaine|C07526	282.2176782	-1	[M+NH4]+	GKCBAIGFKIBETG-UHFFFAOYSA-N	C15H24N2O2	CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C	Benzoic acid esters	168.4347565
Benzocaine|C07527	166.0862787	-1	[M+H]+	BLFLLBZGZJTVJG-UHFFFAOYSA-N	C9H11NO2	CCOC(=O)C1=CC=C(C=C1)N	Benzoic acid esters	136.0577199
Benzocaine|C07527	148.0756787	-1	[M+H-H2O]+	BLFLLBZGZJTVJG-UHFFFAOYSA-N	C9H11NO2	CCOC(=O)C1=CC=C(C=C1)N	Benzoic acid esters	131.7091729
Benzocaine|C07527	188.0682787	-1	[M+Na]+	BLFLLBZGZJTVJG-UHFFFAOYSA-N	C9H11NO2	CCOC(=O)C1=CC=C(C=C1)N	Benzoic acid esters	141.278711
Benzocaine|C07527	183.1128787	-1	[M+NH4]+	BLFLLBZGZJTVJG-UHFFFAOYSA-N	C9H11NO2	CCOC(=O)C1=CC=C(C=C1)N	Benzoic acid esters	140.110124
Mepivacaine|C07528	247.1805135	-1	[M+H]+	INWLQCZOYSRPNW-UHFFFAOYSA-N	C15H22N2O	CC1=C(C(=CC=C1)C)NC(=O)C2CCCCN2C	Piperidinecarboxamides	159.2325103
Mepivacaine|C07528	229.1699135	-1	[M+H-H2O]+	INWLQCZOYSRPNW-UHFFFAOYSA-N	C15H22N2O	CC1=C(C(=CC=C1)C)NC(=O)C2CCCCN2C	Piperidinecarboxamides	155.4509689
Mepivacaine|C07528	269.1625135	-1	[M+Na]+	INWLQCZOYSRPNW-UHFFFAOYSA-N	C15H22N2O	CC1=C(C(=CC=C1)C)NC(=O)C2CCCCN2C	Piperidinecarboxamides	163.7581892
Mepivacaine|C07528	264.2071135	-1	[M+NH4]+	INWLQCZOYSRPNW-UHFFFAOYSA-N	C15H22N2O	CC1=C(C(=CC=C1)C)NC(=O)C2CCCCN2C	Piperidinecarboxamides	162.7466431
Bupivacaine|C07529	289.2274637	-1	[M+H]+	LEBVLXFERQHONN-UHFFFAOYSA-N	C18H28N2O	CCCCN1CCCCC1C(=O)NC2=C(C=CC=C2C)C	Alpha amino acid amides	172.8166829
Bupivacaine|C07529	271.2168637	-1	[M+H-H2O]+	LEBVLXFERQHONN-UHFFFAOYSA-N	C18H28N2O	CCCCN1CCCCC1C(=O)NC2=C(C=CC=C2C)C	Alpha amino acid amides	169.567732
Bupivacaine|C07529	311.2094637	-1	[M+Na]+	LEBVLXFERQHONN-UHFFFAOYSA-N	C18H28N2O	CCCCN1CCCCC1C(=O)NC2=C(C=CC=C2C)C	Alpha amino acid amides	176.6921877
Bupivacaine|C07529	306.2540637	-1	[M+NH4]+	LEBVLXFERQHONN-UHFFFAOYSA-N	C18H28N2O	CCCCN1CCCCC1C(=O)NC2=C(C=CC=C2C)C	Alpha amino acid amides	175.8272104
Etidocaine|C07530	277.2274637	-1	[M+H]+	VTUSIVBDOCDNHS-UHFFFAOYSA-N	C17H28N2O	CCCN(CC)C(CC)C(=O)NC1=C(C=CC=C1C)C	Alpha amino acid amides	170.7202965
Etidocaine|C07530	259.2168637	-1	[M+H-H2O]+	VTUSIVBDOCDNHS-UHFFFAOYSA-N	C17H28N2O	CCCN(CC)C(CC)C(=O)NC1=C(C=CC=C1C)C	Alpha amino acid amides	167.5451591
Etidocaine|C07530	299.2094637	-1	[M+Na]+	VTUSIVBDOCDNHS-UHFFFAOYSA-N	C17H28N2O	CCCN(CC)C(CC)C(=O)NC1=C(C=CC=C1C)C	Alpha amino acid amides	174.5082333
Etidocaine|C07530	294.2540637	-1	[M+NH4]+	VTUSIVBDOCDNHS-UHFFFAOYSA-N	C17H28N2O	CCCN(CC)C(CC)C(=O)NC1=C(C=CC=C1C)C	Alpha amino acid amides	173.6627539
Prilocaine|C07531	221.1648634	-1	[M+H]+	MVFGUOIZUNYYSO-UHFFFAOYSA-N	C13H20N2O	CCCNC(C)C(=O)NC1=CC=CC=C1C	Alpha amino acid amides	153.8467701
Prilocaine|C07531	203.1542634	-1	[M+H-H2O]+	MVFGUOIZUNYYSO-UHFFFAOYSA-N	C13H20N2O	CCCNC(C)C(=O)NC1=CC=CC=C1C	Alpha amino acid amides	150.1374059
Prilocaine|C07531	243.1468634	-1	[M+Na]+	MVFGUOIZUNYYSO-UHFFFAOYSA-N	C13H20N2O	CCCNC(C)C(=O)NC1=CC=CC=C1C	Alpha amino acid amides	158.2855092
Prilocaine|C07531	238.1914634	-1	[M+NH4]+	MVFGUOIZUNYYSO-UHFFFAOYSA-N	C13H20N2O	CCCNC(C)C(=O)NC1=CC=CC=C1C	Alpha amino acid amides	157.293452
Ropivacaine|C07532	275.2118137	-1	[M+H]+	ZKMNUMMKYBVTFN-HNNXBMFYSA-N	C17H26N2O	CCCN1CCCC[C@H]1C(=O)NC2=C(C=CC=C2C)C	Alpha amino acid amides	167.9323116
Ropivacaine|C07532	257.2012137	-1	[M+H-H2O]+	ZKMNUMMKYBVTFN-HNNXBMFYSA-N	C17H26N2O	CCCN1CCCC[C@H]1C(=O)NC2=C(C=CC=C2C)C	Alpha amino acid amides	164.4919555
Ropivacaine|C07532	297.1938137	-1	[M+Na]+	ZKMNUMMKYBVTFN-HNNXBMFYSA-N	C17H26N2O	CCCN1CCCC[C@H]1C(=O)NC2=C(C=CC=C2C)C	Alpha amino acid amides	172.0413783
Ropivacaine|C07532	292.2384137	-1	[M+NH4]+	ZKMNUMMKYBVTFN-HNNXBMFYSA-N	C17H26N2O	CCCN1CCCC[C@H]1C(=O)NC2=C(C=CC=C2C)C	Alpha amino acid amides	171.1237587
Prenalterol|C07533	226.1437936	-1	[M+H]+	ADUKCCWBEDSMEB-NSHDSACASA-N	C12H19NO3	CC(C)NC[C@@H](COC1=CC=C(C=C1)O)O	4-alkoxyphenols	153.8906733
Prenalterol|C07533	208.1331936	-1	[M+H-H2O]+	ADUKCCWBEDSMEB-NSHDSACASA-N	C12H19NO3	CC(C)NC[C@@H](COC1=CC=C(C=C1)O)O	4-alkoxyphenols	150.3101131
Prenalterol|C07533	248.1257936	-1	[M+Na]+	ADUKCCWBEDSMEB-NSHDSACASA-N	C12H19NO3	CC(C)NC[C@@H](COC1=CC=C(C=C1)O)O	4-alkoxyphenols	158.1713937
Prenalterol|C07533	243.1703936	-1	[M+NH4]+	ADUKCCWBEDSMEB-NSHDSACASA-N	C12H19NO3	CC(C)NC[C@@H](COC1=CC=C(C=C1)O)O	4-alkoxyphenols	157.215034
Ethynyl estradiol|C07534	297.1849302	-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	174.782766
Ethynyl estradiol|C07534	279.1743302	-1	[M+H-H2O]+	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	171.4721036
Ethynyl estradiol|C07534	319.1669302	-1	[M+Na]+	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	178.7334379
Ethynyl estradiol|C07534	314.2115302	-1	[M+NH4]+	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	177.8515308
Benzo[a]pyrene|C07535	253.1012005	-1	[M+H]+	FMMWHPNWAFZXNH-UHFFFAOYSA-N	C20H12	C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC=C5)C=C3	Benzopyrenes	159.3433132
Benzo[a]pyrene|C07535	235.0906005	-1	[M+H-H2O]+	FMMWHPNWAFZXNH-UHFFFAOYSA-N	C20H12	C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC=C5)C=C3	Benzopyrenes	155.4010761
Benzo[a]pyrene|C07535	275.0832005	-1	[M+Na]+	FMMWHPNWAFZXNH-UHFFFAOYSA-N	C20H12	C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC=C5)C=C3	Benzopyrenes	164.0647542
Benzo[a]pyrene|C07535	270.1278005	-1	[M+NH4]+	FMMWHPNWAFZXNH-UHFFFAOYSA-N	C20H12	C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC=C5)C=C3	Benzopyrenes	163.0091158
Amobarbital|C07536	227.1390426	-1	[M+H]+	VIROVYVQCGLCII-UHFFFAOYSA-N	C11H18N2O3	CCC1(C(=O)NC(=O)NC1=O)CCC(C)C	Pyrimidones	151.8361109
Amobarbital|C07536	209.1284426	-1	[M+H-H2O]+	VIROVYVQCGLCII-UHFFFAOYSA-N	C11H18N2O3	CCC1(C(=O)NC(=O)NC1=O)CCC(C)C	Pyrimidones	148.0867395
Amobarbital|C07536	249.1210426	-1	[M+Na]+	VIROVYVQCGLCII-UHFFFAOYSA-N	C11H18N2O3	CCC1(C(=O)NC(=O)NC1=O)CCC(C)C	Pyrimidones	156.3232803
Amobarbital|C07536	244.1656426	-1	[M+NH4]+	VIROVYVQCGLCII-UHFFFAOYSA-N	C11H18N2O3	CCC1(C(=O)NC(=O)NC1=O)CCC(C)C	Pyrimidones	155.3203441
Ethylmorphine|C07537	314.1750938	-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	177.4462243
Ethylmorphine|C07537	296.1644938	-1	[M+H-H2O]+	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	174.3016706
Ethylmorphine|C07537	336.1570938	-1	[M+Na]+	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	181.192835
Ethylmorphine|C07537	331.2016938	-1	[M+NH4]+	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	180.3570522
Benzphetamine|C07538	240.1746998	-1	[M+H]+	YXKTVDFXDRQTKV-UHFFFAOYSA-N	C17H21N	CC(CC1=CC=CC=C1)N(C)CC2=CC=CC=C2	Amphetamines and derivatives	157.9424559
Benzphetamine|C07538	222.1640998	-1	[M+H-H2O]+	YXKTVDFXDRQTKV-UHFFFAOYSA-N	C17H21N	CC(CC1=CC=CC=C1)N(C)CC2=CC=CC=C2	Amphetamines and derivatives	153.9546085
Benzphetamine|C07538	262.1566998	-1	[M+Na]+	YXKTVDFXDRQTKV-UHFFFAOYSA-N	C17H21N	CC(CC1=CC=CC=C1)N(C)CC2=CC=CC=C2	Amphetamines and derivatives	162.7206832
Benzphetamine|C07538	257.2012998	-1	[M+NH4]+	YXKTVDFXDRQTKV-UHFFFAOYSA-N	C17H21N	CC(CC1=CC=CC=C1)N(C)CC2=CC=CC=C2	Amphetamines and derivatives	161.6521376
Aminopyrine|C07539	232.1444623	-1	[M+H]+	RMMXTBMQSGEXHJ-UHFFFAOYSA-N	C13H17N3O	CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)C	Phenylpyrazoles	151.9008195
Aminopyrine|C07539	214.1338623	-1	[M+H-H2O]+	RMMXTBMQSGEXHJ-UHFFFAOYSA-N	C13H17N3O	CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)C	Phenylpyrazoles	148.0213737
Aminopyrine|C07539	254.1264623	-1	[M+Na]+	RMMXTBMQSGEXHJ-UHFFFAOYSA-N	C13H17N3O	CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)C	Phenylpyrazoles	156.5459774
Aminopyrine|C07539	249.1710623	-1	[M+NH4]+	RMMXTBMQSGEXHJ-UHFFFAOYSA-N	C13H17N3O	CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)C	Phenylpyrazoles	155.5075018
6-Methylergoline|C07540	227.1542987	-1	[M+H]+	NNDATQSUZGLGQT-BXUZGUMPSA-N	C15H18N2	CN1CCC[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34	Indoloquinolines	153.4650978
6-Methylergoline|C07540	209.1436987	-1	[M+H-H2O]+	NNDATQSUZGLGQT-BXUZGUMPSA-N	C15H18N2	CN1CCC[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34	Indoloquinolines	149.4598239
6-Methylergoline|C07540	249.1362987	-1	[M+Na]+	NNDATQSUZGLGQT-BXUZGUMPSA-N	C15H18N2	CN1CCC[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34	Indoloquinolines	158.2644813
6-Methylergoline|C07540	244.1808987	-1	[M+NH4]+	NNDATQSUZGLGQT-BXUZGUMPSA-N	C15H18N2	CN1CCC[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34	Indoloquinolines	157.1911788
Lysergic acid|C07541	269.1284779	-1	[M+H]+	ZAGRKAFMISFKIO-LNUXAPHWSA-N	C16H16N2O2	CN1CC(C=C2[C@H]1CC3=CNC4=CC=CC2=C34)C(=O)O	Lysergic acids	162.7403148
Lysergic acid|C07541	251.1178779	-1	[M+H-H2O]+	ZAGRKAFMISFKIO-LNUXAPHWSA-N	C16H16N2O2	CN1CC(C=C2[C@H]1CC3=CNC4=CC=CC2=C34)C(=O)O	Lysergic acids	159.0721218
Lysergic acid|C07541	291.1104779	-1	[M+Na]+	ZAGRKAFMISFKIO-LNUXAPHWSA-N	C16H16N2O2	CN1CC(C=C2[C@H]1CC3=CNC4=CC=CC2=C34)C(=O)O	Lysergic acids	167.1259791
Lysergic acid|C07541	286.1550779	-1	[M+NH4]+	ZAGRKAFMISFKIO-LNUXAPHWSA-N	C16H16N2O2	CN1CC(C=C2[C@H]1CC3=CNC4=CC=CC2=C34)C(=O)O	Lysergic acids	166.1461533
Lysergic acid diethylamide|C07542	324.2070626	-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	178.900522
Lysergic acid diethylamide|C07542	306.1964626	-1	[M+H-H2O]+	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	175.7859019
Lysergic acid diethylamide|C07542	346.1890626	-1	[M+Na]+	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	182.6114557
Lysergic acid diethylamide|C07542	341.2336626	-1	[M+NH4]+	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	181.7836318
Ergonovine|C07543	326.1863272	-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	179.6916559
Ergonovine|C07543	308.1757272	-1	[M+H-H2O]+	WVVSZNPYNCNODU-XTQGRXLLSA-N	C19H23N3O2	C[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C	Lysergamides	176.6576279
Ergonovine|C07543	348.1683272	-1	[M+Na]+	WVVSZNPYNCNODU-XTQGRXLLSA-N	C19H23N3O2	C[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C	Lysergamides	183.302859
Ergonovine|C07543	343.2129272	-1	[M+NH4]+	WVVSZNPYNCNODU-XTQGRXLLSA-N	C19H23N3O2	C[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C	Lysergamides	182.4976471
Ergotamine|C07544	582.2711195	-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	235.1489037
Ergotamine|C07544	564.2605195	-1	[M+H-H2O]+	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	234.0713968
Ergotamine|C07544	604.2531195	-1	[M+Na]+	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	236.3819169
Ergotamine|C07544	599.2977195	-1	[M+NH4]+	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	236.1118303
alpha-Ergocryptine|C07545	576.3180697	-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	233.5186081
alpha-Ergocryptine|C07545	558.3074697	-1	[M+H-H2O]+	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	232.4407966
alpha-Ergocryptine|C07545	598.3000697	-1	[M+Na]+	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	234.7546448
alpha-Ergocryptine|C07545	593.3446697	-1	[M+NH4]+	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	234.4836226
Succinylcholine|C07546	291.2278577	-1	[M+H]+	AXOIZCJOOAYSMI-UHFFFAOYSA-N	C14H30N2O4	C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C	Acyl cholines	175.1649542
Succinylcholine|C07546	273.2172577	-1	[M+H-H2O]+	AXOIZCJOOAYSMI-UHFFFAOYSA-N	C14H30N2O4	C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C	Acyl cholines	172.7017834
Succinylcholine|C07546	313.2098577	-1	[M+Na]+	AXOIZCJOOAYSMI-UHFFFAOYSA-N	C14H30N2O4	C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C	Acyl cholines	178.0873712
Succinylcholine|C07546	308.2544577	-1	[M+NH4]+	AXOIZCJOOAYSMI-UHFFFAOYSA-N	C14H30N2O4	C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C	Acyl cholines	177.436661
Tubocurarine|C07547	610.3037624	-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	245.4695566
Tubocurarine|C07547	592.2931624	-1	[M+H-H2O]+	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	244.3362375
Tubocurarine|C07547	632.2857624	-1	[M+Na]+	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	246.7792931
Tubocurarine|C07547	627.3303624	-1	[M+NH4]+	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	246.491086
Atracurium|C07548	929.5158263	-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	328.6081173
Atracurium|C07548	911.5052263	-1	[M+H-H2O]+	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	328.4204088
Atracurium|C07548	951.4978263	-1	[M+Na]+	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	328.7981891
Atracurium|C07548	946.5424263	-1	[M+NH4]+	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	328.7590656
Doxacurium|C07549	1035.542435	-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	360.8090821
Doxacurium|C07549	1017.531835	-1	[M+H-H2O]+	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	360.5723281
Doxacurium|C07549	1057.524435	-1	[M+Na]+	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	361.0638461
Doxacurium|C07549	1052.569035	-1	[M+NH4]+	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	361.0096791
Mivacurium|C07550	1029.568256	-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	314.8808055
Mivacurium|C07550	1011.557656	-1	[M+H-H2O]+	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	315.709832
Mivacurium|C07550	1051.550256	-1	[M+Na]+	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	313.829664
Mivacurium|C07550	1046.594856	-1	[M+NH4]+	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	314.0703501
Pancuronium|C07551	573.4626089	-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	246.0819019
Pancuronium|C07551	555.4520089	-1	[M+H-H2O]+	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	245.3520181
Pancuronium|C07551	595.4446089	-1	[M+Na]+	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	246.9117223
Pancuronium|C07551	590.4892089	-1	[M+NH4]+	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	246.7305017
Aldrin|C07552	362.8830164	-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	164.0309392
Aldrin|C07552	344.8724164	-1	[M+H-H2O]+	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	161.206453
Aldrin|C07552	384.8650164	-1	[M+Na]+	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	167.3850255
Aldrin|C07552	379.9096164	-1	[M+NH4]+	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	166.6379006
Vecuronium|C07553	558.4391338	-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	236.5663229
Vecuronium|C07553	540.4285338	-1	[M+H-H2O]+	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	235.716651
Vecuronium|C07553	580.4211338	-1	[M+Na]+	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	237.5361091
Vecuronium|C07553	575.4657338	-1	[M+NH4]+	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	237.3239361
Pipecuronium|C07554	603.484407	-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	251.672709
Pipecuronium|C07554	585.473807	-1	[M+H-H2O]+	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	250.9729104
Pipecuronium|C07554	625.466407	-1	[M+Na]+	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	252.4699199
Pipecuronium|C07554	620.511007	-1	[M+NH4]+	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	252.2956552
4-Nitroanisole|C07555	154.0498931	-1	[M+H]+	BNUHAJGCKIQFGE-UHFFFAOYSA-N	C7H7NO3	COC1=CC=C(C=C1)[N+](=O)[O-]	Nitrophenyl ethers	131.1683708
4-Nitroanisole|C07555	136.0392931	-1	[M+H-H2O]+	BNUHAJGCKIQFGE-UHFFFAOYSA-N	C7H7NO3	COC1=CC=C(C=C1)[N+](=O)[O-]	Nitrophenyl ethers	126.6464216
4-Nitroanisole|C07555	176.0318931	-1	[M+Na]+	BNUHAJGCKIQFGE-UHFFFAOYSA-N	C7H7NO3	COC1=CC=C(C=C1)[N+](=O)[O-]	Nitrophenyl ethers	136.6019685
4-Nitroanisole|C07555	171.0764931	-1	[M+NH4]+	BNUHAJGCKIQFGE-UHFFFAOYSA-N	C7H7NO3	COC1=CC=C(C=C1)[N+](=O)[O-]	Nitrophenyl ethers	135.3853651
Rocuronium|C07556	530.4078336	-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	227.5723317
Rocuronium|C07556	512.3972336	-1	[M+H-H2O]+	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	226.4934795
Rocuronium|C07556	552.3898336	-1	[M+Na]+	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	228.816757
Rocuronium|C07556	547.4344336	-1	[M+NH4]+	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	228.5431642
2,3,7,8-Tetrachlorodibenzodioxin|C07557	320.9038401	-1	[M+H]+	HGUFODBRKLSHSI-UHFFFAOYSA-N	C12H4Cl4O2	C1=C2C(=CC(=C1Cl)Cl)OC3=CC(=C(C=C3O2)Cl)Cl	Chlorinated dibenzo-p-dioxins	158.4748144
2,3,7,8-Tetrachlorodibenzodioxin|C07557	302.8932401	-1	[M+H-H2O]+	HGUFODBRKLSHSI-UHFFFAOYSA-N	C12H4Cl4O2	C1=C2C(=CC(=C1Cl)Cl)OC3=CC(=C(C=C3O2)Cl)Cl	Chlorinated dibenzo-p-dioxins	155.0888169
2,3,7,8-Tetrachlorodibenzodioxin|C07557	342.8858401	-1	[M+Na]+	HGUFODBRKLSHSI-UHFFFAOYSA-N	C12H4Cl4O2	C1=C2C(=CC(=C1Cl)Cl)OC3=CC(=C(C=C3O2)Cl)Cl	Chlorinated dibenzo-p-dioxins	162.5141065
2,3,7,8-Tetrachlorodibenzodioxin|C07557	337.9304401	-1	[M+NH4]+	HGUFODBRKLSHSI-UHFFFAOYSA-N	C12H4Cl4O2	C1=C2C(=CC(=C1Cl)Cl)OC3=CC(=C(C=C3O2)Cl)Cl	Chlorinated dibenzo-p-dioxins	161.6125417
Methitural|C07558	289.10392	-1	[M+H]+	KEMCRVSPPRNENL-UHFFFAOYSA-N	C12H20N2O2S2	CCCC(C)C1(C(=O)NC(=S)NC1=O)CCSC	Thiobarbituric acid derivatives	164.0912795
Methitural|C07558	271.09332	-1	[M+H-H2O]+	KEMCRVSPPRNENL-UHFFFAOYSA-N	C12H20N2O2S2	CCCC(C)C1(C(=O)NC(=S)NC1=O)CCSC	Thiobarbituric acid derivatives	160.880804
Methitural|C07558	311.08592	-1	[M+Na]+	KEMCRVSPPRNENL-UHFFFAOYSA-N	C12H20N2O2S2	CCCC(C)C1(C(=O)NC(=S)NC1=O)CCSC	Thiobarbituric acid derivatives	167.9192881
Methitural|C07558	306.13052	-1	[M+NH4]+	KEMCRVSPPRNENL-UHFFFAOYSA-N	C12H20N2O2S2	CCCC(C)C1(C(=O)NC(=S)NC1=O)CCSC	Thiobarbituric acid derivatives	167.065069
Chlorphentermine|C07559	184.0887772	-1	[M+H]+	ZCKAMNXUHHNZLN-UHFFFAOYSA-N	C10H14ClN	CC(C)(CC1=CC=C(C=C1)Cl)N	Amphetamines and derivatives	137.0243148
Chlorphentermine|C07559	166.0781772	-1	[M+H-H2O]+	ZCKAMNXUHHNZLN-UHFFFAOYSA-N	C10H14ClN	CC(C)(CC1=CC=C(C=C1)Cl)N	Amphetamines and derivatives	132.7718066
Chlorphentermine|C07559	206.0707772	-1	[M+Na]+	ZCKAMNXUHHNZLN-UHFFFAOYSA-N	C10H14ClN	CC(C)(CC1=CC=C(C=C1)Cl)N	Amphetamines and derivatives	142.1274948
Chlorphentermine|C07559	201.1153772	-1	[M+NH4]+	ZCKAMNXUHHNZLN-UHFFFAOYSA-N	C10H14ClN	CC(C)(CC1=CC=C(C=C1)Cl)N	Amphetamines and derivatives	140.9855195
Methaqualone|C07560	251.1179132	-1	[M+H]+	JEYCTXHKTXCGPB-UHFFFAOYSA-N	C16H14N2O	CC1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)C	Quinazolines	156.4589501
Methaqualone|C07560	233.1073132	-1	[M+H-H2O]+	JEYCTXHKTXCGPB-UHFFFAOYSA-N	C16H14N2O	CC1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)C	Quinazolines	152.5549242
Methaqualone|C07560	273.0999132	-1	[M+Na]+	JEYCTXHKTXCGPB-UHFFFAOYSA-N	C16H14N2O	CC1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)C	Quinazolines	161.1333839
Methaqualone|C07560	268.1445132	-1	[M+NH4]+	JEYCTXHKTXCGPB-UHFFFAOYSA-N	C16H14N2O	CC1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)C	Quinazolines	160.0883771
Carbon tetrachloride|C07561	152.8827107	-1	[M+H]+	VZGDMQKNWNREIO-UHFFFAOYSA-N	CCl4	C(Cl)(Cl)(Cl)Cl	Halomethanes	123.0461612
Carbon tetrachloride|C07561	134.8721107	-1	[M+H-H2O]+	VZGDMQKNWNREIO-UHFFFAOYSA-N	CCl4	C(Cl)(Cl)(Cl)Cl	Halomethanes	119.1952692
Carbon tetrachloride|C07561	174.8647107	-1	[M+Na]+	VZGDMQKNWNREIO-UHFFFAOYSA-N	CCl4	C(Cl)(Cl)(Cl)Cl	Halomethanes	127.6664892
Carbon tetrachloride|C07561	169.9093107	-1	[M+NH4]+	VZGDMQKNWNREIO-UHFFFAOYSA-N	CCl4	C(Cl)(Cl)(Cl)Cl	Halomethanes	126.6326559
Ropinirole|C07564	261.1961636	-1	[M+H]+	UHSKFQJFRQCDBE-UHFFFAOYSA-N	C16H24N2O	CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1	Indolines	163.4964944
Ropinirole|C07564	243.1855636	-1	[M+H-H2O]+	UHSKFQJFRQCDBE-UHFFFAOYSA-N	C16H24N2O	CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1	Indolines	160.1136191
Ropinirole|C07564	283.1781636	-1	[M+Na]+	UHSKFQJFRQCDBE-UHFFFAOYSA-N	C16H24N2O	CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1	Indolines	167.5358469
Ropinirole|C07564	278.2227636	-1	[M+NH4]+	UHSKFQJFRQCDBE-UHFFFAOYSA-N	C16H24N2O	CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1	Indolines	166.6339006
Acetanilide|C07565	136.075714	-1	[M+H]+	FZERHIULMFGESH-UHFFFAOYSA-N	C8H9NO	CC(=O)NC1=CC=CC=C1	Benzene and substituted derivatives	128.3074657
Acetanilide|C07565	118.065114	-1	[M+H-H2O]+	FZERHIULMFGESH-UHFFFAOYSA-N	C8H9NO	CC(=O)NC1=CC=CC=C1	Benzene and substituted derivatives	123.6638441
Acetanilide|C07565	158.057714	-1	[M+Na]+	FZERHIULMFGESH-UHFFFAOYSA-N	C8H9NO	CC(=O)NC1=CC=CC=C1	Benzene and substituted derivatives	133.8909502
Acetanilide|C07565	153.102314	-1	[M+NH4]+	FZERHIULMFGESH-UHFFFAOYSA-N	C8H9NO	CC(=O)NC1=CC=CC=C1	Benzene and substituted derivatives	132.6404286
Pimozide|C07566	462.2351692	-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	212.4212504
Pimozide|C07566	444.2245692	-1	[M+H-H2O]+	YVUQSNJEYSNKRX-UHFFFAOYSA-N	C28H29F2N3O	C1CN(CCC1N2C3=CC=CC=C3NC2=O)CCCC(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F	Diphenylmethanes	210.3864968
Pimozide|C07566	484.2171692	-1	[M+Na]+	YVUQSNJEYSNKRX-UHFFFAOYSA-N	C28H29F2N3O	C1CN(CCC1N2C3=CC=CC=C3NC2=O)CCCC(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F	Diphenylmethanes	214.8139275
Pimozide|C07566	479.2617692	-1	[M+NH4]+	YVUQSNJEYSNKRX-UHFFFAOYSA-N	C28H29F2N3O	C1CN(CCC1N2C3=CC=CC=C3NC2=O)CCCC(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F	Diphenylmethanes	214.2832741
Sertindole|C07567	441.1852176	-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	202.9872387
Sertindole|C07567	423.1746176	-1	[M+H-H2O]+	GZKLJWGUPQBVJQ-UHFFFAOYSA-N	C24H26ClFN4O	C1CN(CCC1C2=CN(C3=C2C=C(C=C3)Cl)C4=CC=C(C=C4)F)CCN5CCNC5=O	Phenylpyrroles	200.782545
Sertindole|C07567	463.1672176	-1	[M+Na]+	GZKLJWGUPQBVJQ-UHFFFAOYSA-N	C24H26ClFN4O	C1CN(CCC1C2=CN(C3=C2C=C(C=C3)Cl)C4=CC=C(C=C4)F)CCN5CCNC5=O	Phenylpyrroles	205.5865582
Sertindole|C07567	458.2118176	-1	[M+NH4]+	GZKLJWGUPQBVJQ-UHFFFAOYSA-N	C24H26ClFN4O	C1CN(CCC1C2=CN(C3=C2C=C(C=C3)Cl)C4=CC=C(C=C4)F)CCN5CCNC5=O	Phenylpyrroles	205.0094001
Ziprasidone|C07568	413.1197601	-1	[M+H]+	MVWVFYHBGMAFLY-UHFFFAOYSA-N	C21H21ClN4OS	C1CN(CCN1CCC2=C(C=C3C(=C2)CC(=O)N3)Cl)C4=NSC5=CC=CC=C54	N-arylpiperazines	195.6731953
Ziprasidone|C07568	395.1091601	-1	[M+H-H2O]+	MVWVFYHBGMAFLY-UHFFFAOYSA-N	C21H21ClN4OS	C1CN(CCN1CCC2=C(C=C3C(=C2)CC(=O)N3)Cl)C4=NSC5=CC=CC=C54	N-arylpiperazines	193.3218927
Ziprasidone|C07568	435.1017601	-1	[M+Na]+	MVWVFYHBGMAFLY-UHFFFAOYSA-N	C21H21ClN4OS	C1CN(CCN1CCC2=C(C=C3C(=C2)CC(=O)N3)Cl)C4=NSC5=CC=CC=C54	N-arylpiperazines	198.4510472
Ziprasidone|C07568	430.1463601	-1	[M+NH4]+	MVWVFYHBGMAFLY-UHFFFAOYSA-N	C21H21ClN4OS	C1CN(CCN1CCC2=C(C=C3C(=C2)CC(=O)N3)Cl)C4=NSC5=CC=CC=C54	N-arylpiperazines	197.8336863
Propylthiouracil|C07569	171.058684	-1	[M+H]+	KNAHARQHSZJURB-UHFFFAOYSA-N	C7H10N2OS	CCCC1=CC(=O)NC(=S)N1	Pyrimidones	134.5725773
Propylthiouracil|C07569	153.048084	-1	[M+H-H2O]+	KNAHARQHSZJURB-UHFFFAOYSA-N	C7H10N2OS	CCCC1=CC(=O)NC(=S)N1	Pyrimidones	130.1384898
Propylthiouracil|C07569	193.040684	-1	[M+Na]+	KNAHARQHSZJURB-UHFFFAOYSA-N	C7H10N2OS	CCCC1=CC(=O)NC(=S)N1	Pyrimidones	139.8978147
Propylthiouracil|C07569	188.085284	-1	[M+NH4]+	KNAHARQHSZJURB-UHFFFAOYSA-N	C7H10N2OS	CCCC1=CC(=O)NC(=S)N1	Pyrimidones	138.7057437
Mirtazapine|C07570	266.1651978	-1	[M+H]+	RONZAEMNMFQXRA-UHFFFAOYSA-N	C17H19N3	CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4	Piperazinoazepines	162.6938615
Mirtazapine|C07570	248.1545978	-1	[M+H-H2O]+	RONZAEMNMFQXRA-UHFFFAOYSA-N	C17H19N3	CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4	Piperazinoazepines	158.8839807
Mirtazapine|C07570	288.1471978	-1	[M+Na]+	RONZAEMNMFQXRA-UHFFFAOYSA-N	C17H19N3	CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4	Piperazinoazepines	167.2532681
Mirtazapine|C07570	283.1917978	-1	[M+NH4]+	RONZAEMNMFQXRA-UHFFFAOYSA-N	C17H19N3	CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4	Piperazinoazepines	166.2342005
Fluvoxamine|C07571	319.1628127	-1	[M+H]+	CJOFXWAVKWHTFT-XSFVSMFZSA-N	C15H21F3N2O2	COCCCC/C(=N\OCCN)/C1=CC=C(C=C1)C(F)(F)F	Trifluoromethylbenzenes	173.5462465
Fluvoxamine|C07571	301.1522127	-1	[M+H-H2O]+	CJOFXWAVKWHTFT-XSFVSMFZSA-N	C15H21F3N2O2	COCCCC/C(=N\OCCN)/C1=CC=C(C=C1)C(F)(F)F	Trifluoromethylbenzenes	170.4091268
Fluvoxamine|C07571	341.1448127	-1	[M+Na]+	CJOFXWAVKWHTFT-XSFVSMFZSA-N	C15H21F3N2O2	COCCCC/C(=N\OCCN)/C1=CC=C(C=C1)C(F)(F)F	Trifluoromethylbenzenes	177.2834922
Fluvoxamine|C07571	336.1894127	-1	[M+NH4]+	CJOFXWAVKWHTFT-XSFVSMFZSA-N	C15H21F3N2O2	COCCCC/C(=N\OCCN)/C1=CC=C(C=C1)C(F)(F)F	Trifluoromethylbenzenes	176.4498482
Citalopram|C07572	325.1710917	-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	176.9462199
Citalopram|C07572	307.1604917	-1	[M+H-H2O]+	WSEQXVZVJXJVFP-UHFFFAOYSA-N	C20H21FN2O	CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F	Phenylbutylamines	173.7178901
Citalopram|C07572	347.1530917	-1	[M+Na]+	WSEQXVZVJXJVFP-UHFFFAOYSA-N	C20H21FN2O	CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F	Phenylbutylamines	180.7947552
Citalopram|C07572	342.1976917	-1	[M+NH4]+	WSEQXVZVJXJVFP-UHFFFAOYSA-N	C20H21FN2O	CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F	Phenylbutylamines	179.9360274
Prontosil|C07573	292.0862958	-1	[M+H]+	ABBQGOCHXSPKHJ-UHFFFAOYSA-N	C12H13N5O2S	C1=CC(=CC=C1N=NC2=C(C=C(C=C2)N)N)S(=O)(=O)N	Azobenzenes	167.1440234
Prontosil|C07573	274.0756958	-1	[M+H-H2O]+	ABBQGOCHXSPKHJ-UHFFFAOYSA-N	C12H13N5O2S	C1=CC(=CC=C1N=NC2=C(C=C(C=C2)N)N)S(=O)(=O)N	Azobenzenes	163.7669427
Prontosil|C07573	314.0682958	-1	[M+Na]+	ABBQGOCHXSPKHJ-UHFFFAOYSA-N	C12H13N5O2S	C1=CC(=CC=C1N=NC2=C(C=C(C=C2)N)N)S(=O)(=O)N	Azobenzenes	171.172497
Prontosil|C07573	309.1128958	-1	[M+NH4]+	ABBQGOCHXSPKHJ-UHFFFAOYSA-N	C12H13N5O2S	C1=CC(=CC=C1N=NC2=C(C=C(C=C2)N)N)S(=O)(=O)N	Azobenzenes	170.2733667
Tartrazine|C07574	534.9577028	-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	214.4038094
Tartrazine|C07574	516.9471028	-1	[M+H-H2O]+	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	212.7180671
Tartrazine|C07574	556.9397028	-1	[M+Na]+	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	216.36818
Tartrazine|C07574	551.9843028	-1	[M+NH4]+	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	215.9342927
Phencyclidine|C07575	244.206	-1	[M+H]+	JTJMJGYZQZDUJJ-UHFFFAOYSA-N	C17H25N	C1CCC(CC1)(C2=CC=CC=C2)N3CCCCC3	Aralkylamines	160.3810721
Phencyclidine|C07575	226.1954	-1	[M+H-H2O]+	JTJMJGYZQZDUJJ-UHFFFAOYSA-N	C17H25N	C1CCC(CC1)(C2=CC=CC=C2)N3CCCCC3	Aralkylamines	156.6821504
Phencyclidine|C07575	266.188	-1	[M+Na]+	JTJMJGYZQZDUJJ-UHFFFAOYSA-N	C17H25N	C1CCC(CC1)(C2=CC=CC=C2)N3CCCCC3	Aralkylamines	164.8064042
Phencyclidine|C07575	261.2326	-1	[M+NH4]+	JTJMJGYZQZDUJJ-UHFFFAOYSA-N	C17H25N	C1CCC(CC1)(C2=CC=CC=C2)N3CCCCC3	Aralkylamines	163.8174311
Psilocybin|C07576	285.0998938	-1	[M+H]+	QVDSEJDULKLHCG-UHFFFAOYSA-N	C12H17N2O4P	CN(C)CCC1=CNC2=C1C(=CC=C2)OP(=O)(O)O	Tryptamines and derivatives	164.1190446
Psilocybin|C07576	267.0892938	-1	[M+H-H2O]+	QVDSEJDULKLHCG-UHFFFAOYSA-N	C12H17N2O4P	CN(C)CCC1=CNC2=C1C(=CC=C2)OP(=O)(O)O	Tryptamines and derivatives	160.6361641
Psilocybin|C07576	307.0818938	-1	[M+Na]+	QVDSEJDULKLHCG-UHFFFAOYSA-N	C12H17N2O4P	CN(C)CCC1=CNC2=C1C(=CC=C2)OP(=O)(O)O	Tryptamines and derivatives	168.2778128
Psilocybin|C07576	302.1264938	-1	[M+NH4]+	QVDSEJDULKLHCG-UHFFFAOYSA-N	C12H17N2O4P	CN(C)CCC1=CNC2=C1C(=CC=C2)OP(=O)(O)O	Tryptamines and derivatives	167.3492005
3,4-Methylenedioxymethamphetamine|C07577	194.1175788	-1	[M+H]+	SHXWCVYOXRDMCX-UHFFFAOYSA-N	C11H15NO2	CC(CC1=CC2=C(C=C1)OCO2)NC	Benzodioxoles	143.4911191
3,4-Methylenedioxymethamphetamine|C07577	176.1069788	-1	[M+H-H2O]+	SHXWCVYOXRDMCX-UHFFFAOYSA-N	C11H15NO2	CC(CC1=CC2=C(C=C1)OCO2)NC	Benzodioxoles	139.2491287
3,4-Methylenedioxymethamphetamine|C07577	216.0995788	-1	[M+Na]+	SHXWCVYOXRDMCX-UHFFFAOYSA-N	C11H15NO2	CC(CC1=CC2=C(C=C1)OCO2)NC	Benzodioxoles	148.5802842
3,4-Methylenedioxymethamphetamine|C07577	211.1441788	-1	[M+NH4]+	SHXWCVYOXRDMCX-UHFFFAOYSA-N	C11H15NO2	CC(CC1=CC2=C(C=C1)OCO2)NC	Benzodioxoles	147.4415803
Cannabidiol|C07578	315.2318804	-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	180.6920861
Cannabidiol|C07578	297.2212804	-1	[M+H-H2O]+	QHMBSVQNZZTUGM-ZENAZSQFSA-N	C21H30O2	CCCCCC1=CC(=C(C(=C1)O)C2C=C(CC[C@H]2C(=C)C)C)O	Aromatic monoterpenoids	177.518711
Cannabidiol|C07578	337.2138804	-1	[M+Na]+	QHMBSVQNZZTUGM-ZENAZSQFSA-N	C21H30O2	CCCCCC1=CC(=C(C(=C1)O)C2C=C(CC[C@H]2C(=C)C)C)O	Aromatic monoterpenoids	184.4765205
Cannabidiol|C07578	332.2584804	-1	[M+NH4]+	QHMBSVQNZZTUGM-ZENAZSQFSA-N	C21H30O2	CCCCCC1=CC(=C(C(=C1)O)C2C=C(CC[C@H]2C(=C)C)C)O	Aromatic monoterpenoids	183.6319571
Cannabinol|C07580	311.2005803	-1	[M+H]+	VBGLYOIFKLUMQG-UHFFFAOYSA-N	C21H26O2	CCCCCC1=CC2=C(C(=C1)O)C3=C(C=CC(=C3)C)C(O2)(C)C	Dibenzopyrans	177.5904386
Cannabinol|C07580	293.1899803	-1	[M+H-H2O]+	VBGLYOIFKLUMQG-UHFFFAOYSA-N	C21H26O2	CCCCCC1=CC2=C(C(=C1)O)C3=C(C=CC(=C3)C)C(O2)(C)C	Dibenzopyrans	174.2747
Cannabinol|C07580	333.1825803	-1	[M+Na]+	VBGLYOIFKLUMQG-UHFFFAOYSA-N	C21H26O2	CCCCCC1=CC2=C(C(=C1)O)C3=C(C=CC(=C3)C)C(O2)(C)C	Dibenzopyrans	181.5487491
Cannabinol|C07580	328.2271803	-1	[M+NH4]+	VBGLYOIFKLUMQG-UHFFFAOYSA-N	C21H26O2	CCCCCC1=CC2=C(C(=C1)O)C3=C(C=CC(=C3)C)C(O2)(C)C	Dibenzopyrans	180.6649803
Pteridine|C07581	133.0508962	-1	[M+H]+	CPNGPNLZQNNVQM-UHFFFAOYSA-N	C6H4N4	C1=CN=C2C(=N1)C=NC=N2	Pteridines and derivatives	127.6009421
Pteridine|C07581	115.0402962	-1	[M+H-H2O]+	CPNGPNLZQNNVQM-UHFFFAOYSA-N	C6H4N4	C1=CN=C2C(=N1)C=NC=N2	Pteridines and derivatives	122.7101744
Pteridine|C07581	155.0328962	-1	[M+Na]+	CPNGPNLZQNNVQM-UHFFFAOYSA-N	C6H4N4	C1=CN=C2C(=N1)C=NC=N2	Pteridines and derivatives	133.4871904
Pteridine|C07581	150.0774962	-1	[M+NH4]+	CPNGPNLZQNNVQM-UHFFFAOYSA-N	C6H4N4	C1=CN=C2C(=N1)C=NC=N2	Pteridines and derivatives	132.1683144
Pteroic acid|C07582	313.1043883	-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	171.6696127
Pteroic acid|C07582	295.0937883	-1	[M+H-H2O]+	JOAQINSXLLMRCV-UHFFFAOYSA-N	C14H12N6O3	C1=CC(=CC=C1C(=O)O)NCC2=CN=C3C(=N2)C(=O)N=C(N3)N	Pterins and derivatives	168.4121851
Pteroic acid|C07582	335.0863883	-1	[M+Na]+	JOAQINSXLLMRCV-UHFFFAOYSA-N	C14H12N6O3	C1=CC(=CC=C1C(=O)O)NCC2=CN=C3C(=N2)C(=O)N=C(N3)N	Pterins and derivatives	175.5519317
Pteroic acid|C07582	330.1309883	-1	[M+NH4]+	JOAQINSXLLMRCV-UHFFFAOYSA-N	C14H12N6O3	C1=CC(=CC=C1C(=O)O)NCC2=CN=C3C(=N2)C(=O)N=C(N3)N	Pterins and derivatives	174.6857563
Phenindione|C07584	223.0753796	-1	[M+H]+	NFBAXHOPROOJAW-UHFFFAOYSA-N	C15H10O2	C1=CC=C(C=C1)C2C(=O)C3=CC=CC=C3C2=O	Indanediones	149.2978417
Phenindione|C07584	205.0647796	-1	[M+H-H2O]+	NFBAXHOPROOJAW-UHFFFAOYSA-N	C15H10O2	C1=CC=C(C=C1)C2C(=O)C3=CC=CC=C3C2=O	Indanediones	145.0730078
Phenindione|C07584	245.0573796	-1	[M+Na]+	NFBAXHOPROOJAW-UHFFFAOYSA-N	C15H10O2	C1=CC=C(C=C1)C2C(=O)C3=CC=CC=C3C2=O	Indanediones	154.3645893
Phenindione|C07584	240.1019796	-1	[M+NH4]+	NFBAXHOPROOJAW-UHFFFAOYSA-N	C15H10O2	C1=CC=C(C=C1)C2C(=O)C3=CC=CC=C3C2=O	Indanediones	153.2310784
N-Acetylisoniazid|C07585	180.0767766	-1	[M+H]+	CVBGNAKQQUWBQV-UHFFFAOYSA-N	C8H9N3O2	CC(=O)NNC(=O)C1=CC=NC=C1	Pyridinecarboxylic acids and derivatives	138.5495105
N-Acetylisoniazid|C07585	162.0661766	-1	[M+H-H2O]+	CVBGNAKQQUWBQV-UHFFFAOYSA-N	C8H9N3O2	CC(=O)NNC(=O)C1=CC=NC=C1	Pyridinecarboxylic acids and derivatives	134.3198247
N-Acetylisoniazid|C07585	202.0587766	-1	[M+Na]+	CVBGNAKQQUWBQV-UHFFFAOYSA-N	C8H9N3O2	CC(=O)NNC(=O)C1=CC=NC=C1	Pyridinecarboxylic acids and derivatives	143.624577
N-Acetylisoniazid|C07585	197.1033766	-1	[M+NH4]+	CVBGNAKQQUWBQV-UHFFFAOYSA-N	C8H9N3O2	CC(=O)NNC(=O)C1=CC=NC=C1	Pyridinecarboxylic acids and derivatives	142.4889644
Fenofibrate|C07586	361.120137	-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	185.2242911
Fenofibrate|C07586	343.109537	-1	[M+H-H2O]+	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	182.3345956
Fenofibrate|C07586	383.102137	-1	[M+Na]+	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	188.6589692
Fenofibrate|C07586	378.146737	-1	[M+NH4]+	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	187.893581
Sodium salicylate|C07587	161.0209383	-1	[M+H]+	ABBQHOQBGMUPJH-UHFFFAOYSA-M	C7H5NaO3	C1=CC=C(C(=C1)C(=O)[O-])O.[Na+]	NA	144.2217566
Sodium salicylate|C07587	143.0103383	-1	[M+H-H2O]+	ABBQHOQBGMUPJH-UHFFFAOYSA-M	C7H5NaO3	C1=CC=C(C(=C1)C(=O)[O-])O.[Na+]	NA	140.1392115
Sodium salicylate|C07587	183.0029383	-1	[M+Na]+	ABBQHOQBGMUPJH-UHFFFAOYSA-M	C7H5NaO3	C1=CC=C(C(=C1)C(=O)[O-])O.[Na+]	NA	149.1204848
Sodium salicylate|C07587	178.0475383	-1	[M+NH4]+	ABBQHOQBGMUPJH-UHFFFAOYSA-M	C7H5NaO3	C1=CC=C(C(=C1)C(=O)[O-])O.[Na+]	NA	148.0243113
Salicyluric acid|C07588	196.0604578	-1	[M+H]+	ONJSZLXSECQROL-UHFFFAOYSA-N	C9H9NO4	C1=CC=C(C(=C1)C(=O)NCC(=O)O)O	Hippuric acids	141.9678174
Salicyluric acid|C07588	178.0498578	-1	[M+H-H2O]+	ONJSZLXSECQROL-UHFFFAOYSA-N	C9H9NO4	C1=CC=C(C(=C1)C(=O)NCC(=O)O)O	Hippuric acids	137.9106196
Salicyluric acid|C07588	218.0424578	-1	[M+Na]+	ONJSZLXSECQROL-UHFFFAOYSA-N	C9H9NO4	C1=CC=C(C(=C1)C(=O)NCC(=O)O)O	Hippuric acids	146.8314313
Salicyluric acid|C07588	213.0870578	-1	[M+NH4]+	ONJSZLXSECQROL-UHFFFAOYSA-N	C9H9NO4	C1=CC=C(C(=C1)C(=O)NCC(=O)O)O	Hippuric acids	145.7435711
Celecoxib|C07589	382.0831825	-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	185.4954883
Celecoxib|C07589	364.0725825	-1	[M+H-H2O]+	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	182.4729365
Celecoxib|C07589	404.0651825	-1	[M+Na]+	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	189.089608
Celecoxib|C07589	399.1097825	-1	[M+NH4]+	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	188.2885381
Rofecoxib|C07590	315.06858	-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	172.1655286
Rofecoxib|C07590	297.05798	-1	[M+H-H2O]+	RZJQGNCSTQAWON-UHFFFAOYSA-N	C17H14O4S	CS(=O)(=O)C1=CC=C(C=C1)C2=C(C(=O)OC2)C3=CC=CC=C3	Stilbenes	168.6307991
Rofecoxib|C07590	337.05058	-1	[M+Na]+	RZJQGNCSTQAWON-UHFFFAOYSA-N	C17H14O4S	CS(=O)(=O)C1=CC=C(C=C1)C2=C(C(=O)OC2)C3=CC=CC=C3	Stilbenes	176.3861882
Rofecoxib|C07590	332.09518	-1	[M+NH4]+	RZJQGNCSTQAWON-UHFFFAOYSA-N	C17H14O4S	CS(=O)(=O)C1=CC=C(C=C1)C2=C(C(=O)OC2)C3=CC=CC=C3	Stilbenes	175.4437558
Phenacetin|C07591	180.1019288	-1	[M+H]+	CPJSUEIXXCENMM-UHFFFAOYSA-N	C10H13NO2	CCOC1=CC=C(C=C1)NC(=O)C	Acetanilides	139.8556829
Phenacetin|C07591	162.0913288	-1	[M+H-H2O]+	CPJSUEIXXCENMM-UHFFFAOYSA-N	C10H13NO2	CCOC1=CC=C(C=C1)NC(=O)C	Acetanilides	135.6794264
Phenacetin|C07591	202.0839288	-1	[M+Na]+	CPJSUEIXXCENMM-UHFFFAOYSA-N	C10H13NO2	CCOC1=CC=C(C=C1)NC(=O)C	Acetanilides	144.865791
Phenacetin|C07591	197.1285288	-1	[M+NH4]+	CPJSUEIXXCENMM-UHFFFAOYSA-N	C10H13NO2	CCOC1=CC=C(C=C1)NC(=O)C	Acetanilides	143.7447964
Colchicine|C07592	400.1754877	-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	194.5524098
Colchicine|C07592	382.1648877	-1	[M+H-H2O]+	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	191.8980246
Colchicine|C07592	422.1574877	-1	[M+Na]+	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	197.7003666
Colchicine|C07592	417.2020877	-1	[M+NH4]+	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	196.9995608
Rotenone|C07593	395.1489386	-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	197.0903425
Rotenone|C07593	377.1383386	-1	[M+H-H2O]+	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	194.2668674
Rotenone|C07593	417.1309386	-1	[M+Na]+	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	200.4442152
Rotenone|C07593	412.1755386	-1	[M+NH4]+	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	199.6970375
Pyrethrin I|C07594	329.211145	-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	182.8617797
Pyrethrin I|C07594	311.200545	-1	[M+H-H2O]+	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	180.0503057
Pyrethrin I|C07594	351.193145	-1	[M+Na]+	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	186.2038351
Pyrethrin I|C07594	346.237745	-1	[M+NH4]+	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	185.4590543
HLo7|C07596	585.9443002	-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	211.8148674
HLo7|C07596	567.9337002	-1	[M+H-H2O]+	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	210.1520222
HLo7|C07596	607.9263002	-1	[M+Na]+	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	213.7504304
HLo7|C07596	602.9709002	-1	[M+NH4]+	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	213.3231156
Ferroxamine|C07597	617.2956004	-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	227.8224782
Ferroxamine|C07597	599.2850004	-1	[M+H-H2O]+	RLQJSUCFBHXPHA-UHFFFAOYSA-N	C25H48FeN6O8	CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCN)O)O)O.[Fe]	NA	227.4391314
Ferroxamine|C07597	639.2776004	-1	[M+Na]+	RLQJSUCFBHXPHA-UHFFFAOYSA-N	C25H48FeN6O8	CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCN)O)O)O.[Fe]	NA	228.2165833
Ferroxamine|C07597	634.3222004	-1	[M+NH4]+	RLQJSUCFBHXPHA-UHFFFAOYSA-N	C25H48FeN6O8	CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCN)O)O)O.[Fe]	NA	228.1347999
Succimer|C07598	182.9780507	-1	[M+H]+	ACTRVOBWPAIOHC-XIXRPRMCSA-N	C4H6O4S2	[C@@H]([C@@H](C(=O)O)S)(C(=O)O)S	Thia fatty acids	138.742739
Succimer|C07598	164.9674507	-1	[M+H-H2O]+	ACTRVOBWPAIOHC-XIXRPRMCSA-N	C4H6O4S2	[C@@H]([C@@H](C(=O)O)S)(C(=O)O)S	Thia fatty acids	134.9903294
Succimer|C07598	204.9600507	-1	[M+Na]+	ACTRVOBWPAIOHC-XIXRPRMCSA-N	C4H6O4S2	[C@@H]([C@@H](C(=O)O)S)(C(=O)O)S	Thia fatty acids	143.2377201
Succimer|C07598	200.0046507	-1	[M+NH4]+	ACTRVOBWPAIOHC-XIXRPRMCSA-N	C4H6O4S2	[C@@H]([C@@H](C(=O)O)S)(C(=O)O)S	Thia fatty acids	142.2326334
Alloxanthine|C07599	153.0407254	-1	[M+H]+	HXNFUBHNUDHIGC-UHFFFAOYSA-N	C5H4N4O2	C1=C2C(=NC(=O)NC2=O)NN1	Xanthines	131.6004453
Alloxanthine|C07599	135.0301254	-1	[M+H-H2O]+	HXNFUBHNUDHIGC-UHFFFAOYSA-N	C5H4N4O2	C1=C2C(=NC(=O)NC2=O)NN1	Xanthines	126.9281787
Alloxanthine|C07599	175.0227254	-1	[M+Na]+	HXNFUBHNUDHIGC-UHFFFAOYSA-N	C5H4N4O2	C1=C2C(=NC(=O)NC2=O)NN1	Xanthines	137.2178174
Alloxanthine|C07599	170.0673254	-1	[M+NH4]+	HXNFUBHNUDHIGC-UHFFFAOYSA-N	C5H4N4O2	C1=C2C(=NC(=O)NC2=O)NN1	Xanthines	135.959759
Allicin|C07600	163.024607	-1	[M+H]+	JDLKFOPOAOFWQN-UHFFFAOYSA-N	C6H10OS2	C=CCSS(=O)CC=C	Thiosulfinic acid esters	133.2702228
Allicin|C07600	145.014007	-1	[M+H-H2O]+	JDLKFOPOAOFWQN-UHFFFAOYSA-N	C6H10OS2	C=CCSS(=O)CC=C	Thiosulfinic acid esters	129.4758269
Allicin|C07600	185.006607	-1	[M+Na]+	JDLKFOPOAOFWQN-UHFFFAOYSA-N	C6H10OS2	C=CCSS(=O)CC=C	Thiosulfinic acid esters	137.8185431
Allicin|C07600	180.051207	-1	[M+NH4]+	JDLKFOPOAOFWQN-UHFFFAOYSA-N	C6H10OS2	C=CCSS(=O)CC=C	Thiosulfinic acid esters	136.801233
Ginkgolide A|C07601	409.1493325	-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	189.219152
Ginkgolide A|C07601	391.1387325	-1	[M+H-H2O]+	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	186.8816037
Ginkgolide A|C07601	431.1313325	-1	[M+Na]+	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	191.9814673
Ginkgolide A|C07601	426.1759325	-1	[M+NH4]+	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	191.3674884
Ginkgolide B|C07602	425.1442472	-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	191.2783212
Ginkgolide B|C07602	407.1336472	-1	[M+H-H2O]+	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	189.0551211
Ginkgolide B|C07602	447.1262472	-1	[M+Na]+	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	193.9009597
Ginkgolide B|C07602	442.1708472	-1	[M+NH4]+	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	193.3184758
Ginkgolide C|C07603	441.1391618	-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	192.8745992
Ginkgolide C|C07603	423.1285618	-1	[M+H-H2O]+	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	190.7779128
Ginkgolide C|C07603	463.1211618	-1	[M+Na]+	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	195.3429079
Ginkgolide C|C07603	458.1657618	-1	[M+NH4]+	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	194.7952034
Ginkgolide J|C07604	425.1442472	-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	191.0740461
Ginkgolide J|C07604	407.1336472	-1	[M+H-H2O]+	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	188.8626969
Ginkgolide J|C07604	447.1262472	-1	[M+Na]+	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	193.6822429
Ginkgolide J|C07604	442.1708472	-1	[M+NH4]+	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	193.1030123
Bilobalide|C07605	327.1074677	-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	170.1513987
Bilobalide|C07605	309.0968677	-1	[M+H-H2O]+	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	167.1398202
Bilobalide|C07605	349.0894677	-1	[M+Na]+	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	173.7349718
Bilobalide|C07605	344.1340677	-1	[M+NH4]+	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	172.9360103
Hypericin|C07606	505.0918176	-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	213.0345631
Hypericin|C07606	487.0812176	-1	[M+H-H2O]+	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	211.0518993
Hypericin|C07606	527.0738176	-1	[M+Na]+	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	215.3637837
Hypericin|C07606	522.1184176	-1	[M+NH4]+	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	214.8474199
Gonadotropin-releasing hormone I|C07607	1182.580326	-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	324.2002715
Gonadotropin-releasing hormone I|C07607	1164.569726	-1	[M+H-H2O]+	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	325.1375667
Gonadotropin-releasing hormone I|C07607	1204.562326	-1	[M+Na]+	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	323.0242818
Gonadotropin-releasing hormone I|C07607	1199.606926	-1	[M+NH4]+	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	323.2924109
Hyperforin|C07608	537.3938606	-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	230.6246019
Hyperforin|C07608	519.3832606	-1	[M+H-H2O]+	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	229.1934622
Hyperforin|C07608	559.3758606	-1	[M+Na]+	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	232.3080869
Hyperforin|C07608	554.4204606	-1	[M+NH4]+	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	231.9346526
Parthenolide|C07609	249.1485447	-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	159.3090316
Parthenolide|C07609	231.1379447	-1	[M+H-H2O]+	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	155.5247524
Parthenolide|C07609	271.1305447	-1	[M+Na]+	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	163.8379395
Parthenolide|C07609	266.1751447	-1	[M+NH4]+	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	162.8256762
Silymarin|C07610	483.1285971	-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	213.112996
Silymarin|C07610	465.1179971	-1	[M+H-H2O]+	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	210.9712025
Silymarin|C07610	505.1105971	-1	[M+Na]+	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	215.6343007
Silymarin|C07610	500.1551971	-1	[M+NH4]+	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	215.0748445
Carbimazole|C07615	187.0535986	-1	[M+H]+	CFOYWRHIYXMDOT-UHFFFAOYSA-N	C7H10N2O2S	CCOC(=O)N1C=CN(C1=S)C	Carbonylimidazoles	139.4278178
Carbimazole|C07615	169.0429986	-1	[M+H-H2O]+	CFOYWRHIYXMDOT-UHFFFAOYSA-N	C7H10N2O2S	CCOC(=O)N1C=CN(C1=S)C	Carbonylimidazoles	135.3795239
Carbimazole|C07615	209.0355986	-1	[M+Na]+	CFOYWRHIYXMDOT-UHFFFAOYSA-N	C7H10N2O2S	CCOC(=O)N1C=CN(C1=S)C	Carbonylimidazoles	144.2814356
Carbimazole|C07615	204.0801986	-1	[M+NH4]+	CFOYWRHIYXMDOT-UHFFFAOYSA-N	C7H10N2O2S	CCOC(=O)N1C=CN(C1=S)C	Carbonylimidazoles	143.1957457
Amphenone B|C07616	255.1492133	-1	[M+H]+	MKBVGNJXUNEBAL-UHFFFAOYSA-N	C16H18N2O	CC(=O)C(C)(C1=CC=C(C=C1)N)C2=CC=C(C=C2)N	Diphenylmethanes	160.3078082
Amphenone B|C07616	237.1386133	-1	[M+H-H2O]+	MKBVGNJXUNEBAL-UHFFFAOYSA-N	C16H18N2O	CC(=O)C(C)(C1=CC=C(C=C1)N)C2=CC=C(C=C2)N	Diphenylmethanes	156.430865
Amphenone B|C07616	277.1312133	-1	[M+Na]+	MKBVGNJXUNEBAL-UHFFFAOYSA-N	C16H18N2O	CC(=O)C(C)(C1=CC=C(C=C1)N)C2=CC=C(C=C2)N	Diphenylmethanes	164.949221
Amphenone B|C07616	272.1758133	-1	[M+NH4]+	MKBVGNJXUNEBAL-UHFFFAOYSA-N	C16H18N2O	CC(=O)C(C)(C1=CC=C(C=C1)N)C2=CC=C(C=C2)N	Diphenylmethanes	163.9116539
Aminoglutethimide|C07617	233.1284779	-1	[M+H]+	ROBVIMPUHSLWNV-UHFFFAOYSA-N	C13H16N2O2	CCC1(CCC(=O)NC1=O)C2=CC=C(C=C2)N	Aniline and substituted anilines	154.3380763
Aminoglutethimide|C07617	215.1178779	-1	[M+H-H2O]+	ROBVIMPUHSLWNV-UHFFFAOYSA-N	C13H16N2O2	CCC1(CCC(=O)NC1=O)C2=CC=C(C=C2)N	Aniline and substituted anilines	150.3823882
Aminoglutethimide|C07617	255.1104779	-1	[M+Na]+	ROBVIMPUHSLWNV-UHFFFAOYSA-N	C13H16N2O2	CCC1(CCC(=O)NC1=O)C2=CC=C(C=C2)N	Aniline and substituted anilines	159.0756986
Aminoglutethimide|C07617	250.1550779	-1	[M+NH4]+	ROBVIMPUHSLWNV-UHFFFAOYSA-N	C13H16N2O2	CCC1(CCC(=O)NC1=O)C2=CC=C(C=C2)N	Aniline and substituted anilines	158.0164367
Mestranol|C07618	311.2005803	-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	179.0921549
Mestranol|C07618	293.1899803	-1	[M+H-H2O]+	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	175.9134425
Mestranol|C07618	333.1825803	-1	[M+Na]+	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	182.8826378
Mestranol|C07618	328.2271803	-1	[M+NH4]+	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	182.0367561
Quinestrol|C07619	365.2475305	-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	195.4492144
Quinestrol|C07619	347.2369305	-1	[M+H-H2O]+	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	192.8960343
Quinestrol|C07619	387.2295305	-1	[M+Na]+	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	198.476787
Quinestrol|C07619	382.2741305	-1	[M+NH4]+	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	197.8028189
Diethylstilbestrol|C07620	269.15363	-1	[M+H]+	RGLYKWWBQGJZGM-ISLYRVAYSA-N	C18H20O2	CC/C(=C(/CC)\C1=CC=C(C=C1)O)/C2=CC=C(C=C2)O	Stilbenes	164.9803704
Diethylstilbestrol|C07620	251.14303	-1	[M+H-H2O]+	RGLYKWWBQGJZGM-ISLYRVAYSA-N	C18H20O2	CC/C(=C(/CC)\C1=CC=C(C=C1)O)/C2=CC=C(C=C2)O	Stilbenes	161.1665115
Diethylstilbestrol|C07620	291.13563	-1	[M+Na]+	RGLYKWWBQGJZGM-ISLYRVAYSA-N	C18H20O2	CC/C(=C(/CC)\C1=CC=C(C=C1)O)/C2=CC=C(C=C2)O	Stilbenes	169.5446968
Diethylstilbestrol|C07620	286.18023	-1	[M+NH4]+	RGLYKWWBQGJZGM-ISLYRVAYSA-N	C18H20O2	CC/C(=C(/CC)\C1=CC=C(C=C1)O)/C2=CC=C(C=C2)O	Stilbenes	168.5245136
Methallenestril|C07621	287.1641947	-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	168.5606547
Methallenestril|C07621	269.1535947	-1	[M+H-H2O]+	KHLJKRBMZVNZOC-UHFFFAOYSA-N	C18H22O3	CCC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(C)(C)C(=O)O	Naphthalenes	165.128706
Methallenestril|C07621	309.1461947	-1	[M+Na]+	KHLJKRBMZVNZOC-UHFFFAOYSA-N	C18H22O3	CCC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(C)(C)C(=O)O	Naphthalenes	172.6596874
Methallenestril|C07621	304.1907947	-1	[M+NH4]+	KHLJKRBMZVNZOC-UHFFFAOYSA-N	C18H22O3	CCC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(C)(C)C(=O)O	Naphthalenes	171.7443068
Voriconazole|C07622	350.1223448	-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	179.6771267
Voriconazole|C07622	332.1117448	-1	[M+H-H2O]+	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	176.3483299
Voriconazole|C07622	372.1043448	-1	[M+Na]+	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	183.6454659
Voriconazole|C07622	367.1489448	-1	[M+NH4]+	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	182.7600014
Abacavir|C07624	287.1615093	-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	169.9215644
Abacavir|C07624	269.1509093	-1	[M+H-H2O]+	MCGSCOLBFJQGHM-SCZZXKLOSA-N	C14H18N6O	C1CC1NC2=NC(=NC3=C2N=CN3[C@@H]4C[C@@H](C=C4)CO)N	1,3-substituted cyclopentyl purine nucleosides	166.6900837
Abacavir|C07624	309.1435093	-1	[M+Na]+	MCGSCOLBFJQGHM-SCZZXKLOSA-N	C14H18N6O	C1CC1NC2=NC(=NC3=C2N=CN3[C@@H]4C[C@@H](C=C4)CO)N	1,3-substituted cyclopentyl purine nucleosides	173.7735925
Abacavir|C07624	304.1881093	-1	[M+NH4]+	MCGSCOLBFJQGHM-SCZZXKLOSA-N	C14H18N6O	C1CC1NC2=NC(=NC3=C2N=CN3[C@@H]4C[C@@H](C=C4)CO)N	1,3-substituted cyclopentyl purine nucleosides	172.9141149
Chloroquine|C07625	320.1888257	-1	[M+H]+	WHTVZRBIWZFKQO-UHFFFAOYSA-N	C18H26ClN3	CCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl	4-aminoquinolines	178.5171607
Chloroquine|C07625	302.1782257	-1	[M+H-H2O]+	WHTVZRBIWZFKQO-UHFFFAOYSA-N	C18H26ClN3	CCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl	4-aminoquinolines	175.5225165
Chloroquine|C07625	342.1708257	-1	[M+Na]+	WHTVZRBIWZFKQO-UHFFFAOYSA-N	C18H26ClN3	CCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl	4-aminoquinolines	182.0820753
Chloroquine|C07625	337.2154257	-1	[M+NH4]+	WHTVZRBIWZFKQO-UHFFFAOYSA-N	C18H26ClN3	CCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl	4-aminoquinolines	181.2871269
Amodiaquine|C07626	356.1524402	-1	[M+H]+	OVCDSSHSILBFBN-UHFFFAOYSA-N	C20H22ClN3O	CCN(CC)CC1=C(C=CC(=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)O	4-aminoquinolines	184.4552401
Amodiaquine|C07626	338.1418402	-1	[M+H-H2O]+	OVCDSSHSILBFBN-UHFFFAOYSA-N	C20H22ClN3O	CCN(CC)CC1=C(C=CC(=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)O	4-aminoquinolines	181.4779063
Amodiaquine|C07626	378.1344402	-1	[M+Na]+	OVCDSSHSILBFBN-UHFFFAOYSA-N	C20H22ClN3O	CCN(CC)CC1=C(C=CC(=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)O	4-aminoquinolines	187.9965799
Amodiaquine|C07626	373.1790402	-1	[M+NH4]+	OVCDSSHSILBFBN-UHFFFAOYSA-N	C20H22ClN3O	CCN(CC)CC1=C(C=CC(=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)O	4-aminoquinolines	187.207178
Primaquine|C07627	260.1757625	-1	[M+H]+	INDBQLZJXZLFIT-UHFFFAOYSA-N	C15H21N3O	CC(CCCN)NC1=C2C(=CC(=C1)OC)C=CC=N2	Aminoquinolines and derivatives	163.3569007
Primaquine|C07627	242.1651625	-1	[M+H-H2O]+	INDBQLZJXZLFIT-UHFFFAOYSA-N	C15H21N3O	CC(CCCN)NC1=C2C(=CC(=C1)OC)C=CC=N2	Aminoquinolines and derivatives	159.804024
Primaquine|C07627	282.1577625	-1	[M+Na]+	INDBQLZJXZLFIT-UHFFFAOYSA-N	C15H21N3O	CC(CCCN)NC1=C2C(=CC(=C1)OC)C=CC=N2	Aminoquinolines and derivatives	167.6024832
Primaquine|C07627	277.2023625	-1	[M+NH4]+	INDBQLZJXZLFIT-UHFFFAOYSA-N	C15H21N3O	CC(CCCN)NC1=C2C(=CC(=C1)OC)C=CC=N2	Aminoquinolines and derivatives	166.6541707
Dimethisterone|C07628	341.2475305	-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	186.9637474
Dimethisterone|C07628	323.2369305	-1	[M+H-H2O]+	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	184.1631895
Dimethisterone|C07628	363.2295305	-1	[M+Na]+	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	190.2964982
Dimethisterone|C07628	358.2741305	-1	[M+NH4]+	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	189.553428
Desogestrel|C07629	311.2369658	-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	180.5606633
Desogestrel|C07629	293.2263658	-1	[M+H-H2O]+	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	177.5070577
Desogestrel|C07629	333.2189658	-1	[M+Na]+	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	184.2000047
Desogestrel|C07629	328.2635658	-1	[M+NH4]+	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	183.3880434
Sulfadoxine|C07630	311.080876	-1	[M+H]+	PJSFRIWCGOHTNF-UHFFFAOYSA-N	C12H14N4O4S	COC1=C(N=CN=C1OC)NS(=O)(=O)C2=CC=C(C=C2)N	Aminobenzenesulfonamides	170.690576
Sulfadoxine|C07630	293.070276	-1	[M+H-H2O]+	PJSFRIWCGOHTNF-UHFFFAOYSA-N	C12H14N4O4S	COC1=C(N=CN=C1OC)NS(=O)(=O)C2=CC=C(C=C2)N	Aminobenzenesulfonamides	167.3489924
Sulfadoxine|C07630	333.062876	-1	[M+Na]+	PJSFRIWCGOHTNF-UHFFFAOYSA-N	C12H14N4O4S	COC1=C(N=CN=C1OC)NS(=O)(=O)C2=CC=C(C=C2)N	Aminobenzenesulfonamides	174.6751182
Sulfadoxine|C07630	328.107476	-1	[M+NH4]+	PJSFRIWCGOHTNF-UHFFFAOYSA-N	C12H14N4O4S	COC1=C(N=CN=C1OC)NS(=O)(=O)C2=CC=C(C=C2)N	Aminobenzenesulfonamides	173.7859473
Proguanil|C07631	254.1167233	-1	[M+H]+	SSOLNOMRVKKSON-UHFFFAOYSA-N	C11H16ClN5	CC(C)N=C(N)/N=C(\N)/NC1=CC=C(C=C1)Cl	1-arylbiguanides	156.7531244
Proguanil|C07631	236.1061233	-1	[M+H-H2O]+	SSOLNOMRVKKSON-UHFFFAOYSA-N	C11H16ClN5	CC(C)N=C(N)/N=C(\N)/NC1=CC=C(C=C1)Cl	1-arylbiguanides	153.346596
Proguanil|C07631	276.0987233	-1	[M+Na]+	SSOLNOMRVKKSON-UHFFFAOYSA-N	C11H16ClN5	CC(C)N=C(N)/N=C(\N)/NC1=CC=C(C=C1)Cl	1-arylbiguanides	160.8202492
Proguanil|C07631	271.1433233	-1	[M+NH4]+	SSOLNOMRVKKSON-UHFFFAOYSA-N	C11H16ClN5	CC(C)N=C(N)/N=C(\N)/NC1=CC=C(C=C1)Cl	1-arylbiguanides	159.9121491
Mefloquine|C07633	379.1239826	-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	184.2388417
Mefloquine|C07633	361.1133826	-1	[M+H-H2O]+	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	181.2541859
Mefloquine|C07633	401.1059826	-1	[M+Na]+	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	187.7870385
Mefloquine|C07633	396.1505826	-1	[M+NH4]+	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	186.996289
Halofantrine|C07634	500.1729548	-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	212.963264
Halofantrine|C07634	482.1623548	-1	[M+H-H2O]+	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	211.2312884
Halofantrine|C07634	522.1549548	-1	[M+Na]+	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	214.9890474
Halofantrine|C07634	517.1995548	-1	[M+NH4]+	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	214.54084
Iodoquinol|C07636	397.8533598	-1	[M+H]+	UXZFQZANDVDGMM-UHFFFAOYSA-N	C9H5I2NO	C1=CC2=C(C(=C(C=C2I)I)O)N=C1	Haloquinolines	174.7861228
Iodoquinol|C07636	379.8427598	-1	[M+H-H2O]+	UXZFQZANDVDGMM-UHFFFAOYSA-N	C9H5I2NO	C1=CC2=C(C(=C(C=C2I)I)O)N=C1	Haloquinolines	171.4017306
Iodoquinol|C07636	419.8353598	-1	[M+Na]+	UXZFQZANDVDGMM-UHFFFAOYSA-N	C9H5I2NO	C1=CC2=C(C(=C(C=C2I)I)O)N=C1	Haloquinolines	178.8176608
Iodoquinol|C07636	414.8799598	-1	[M+NH4]+	UXZFQZANDVDGMM-UHFFFAOYSA-N	C9H5I2NO	C1=CC2=C(C(=C(C=C2I)I)O)N=C1	Haloquinolines	177.918394
Diloxanide furoate|C07637	328.0138133	-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	169.5377516
Diloxanide furoate|C07637	310.0032133	-1	[M+H-H2O]+	BDYYDXJSHYEDGB-UHFFFAOYSA-N	C14H11Cl2NO4	CN(C1=CC=C(C=C1)OC(=O)C2=CC=CO2)C(=O)C(Cl)Cl	Phenol esters	166.3413285
Diloxanide furoate|C07637	349.9958133	-1	[M+Na]+	BDYYDXJSHYEDGB-UHFFFAOYSA-N	C14H11Cl2NO4	CN(C1=CC=C(C=C1)OC(=O)C2=CC=CO2)C(=O)C(Cl)Cl	Phenol esters	173.3450151
Diloxanide furoate|C07637	345.0404133	-1	[M+NH4]+	BDYYDXJSHYEDGB-UHFFFAOYSA-N	C14H11Cl2NO4	CN(C1=CC=C(C=C1)OC(=O)C2=CC=CO2)C(=O)C(Cl)Cl	Phenol esters	172.4958145
Sodium stibogluconate|C07638	909.9493709	-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	228.5117158
Sodium stibogluconate|C07638	891.9387709	-1	[M+H-H2O]+	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	228.9332538
Sodium stibogluconate|C07638	931.9313709	-1	[M+Na]+	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	227.9337669
Sodium stibogluconate|C07638	926.9759709	-1	[M+NH4]+	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	228.0700956
3,3',5'-Triiodo-L-thyronine|C07639	651.797352	-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	204.1236463
3,3',5'-Triiodo-L-thyronine|C07639	633.786752	-1	[M+H-H2O]+	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	202.7255955
3,3',5'-Triiodo-L-thyronine|C07639	673.779352	-1	[M+Na]+	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	205.7353419
3,3',5'-Triiodo-L-thyronine|C07639	668.823952	-1	[M+NH4]+	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	205.3810918
Semustine|C07640	248.1160546	-1	[M+H]+	FVLVBPDQNARYJU-UHFFFAOYSA-N	C10H18ClN3O2	CC1CCC(CC1)NC(=O)N(CCCl)N=O	Nitrosoureas	155.5019176
Semustine|C07640	230.1054546	-1	[M+H-H2O]+	FVLVBPDQNARYJU-UHFFFAOYSA-N	C10H18ClN3O2	CC1CCC(CC1)NC(=O)N(CCCl)N=O	Nitrosoureas	152.0828487
Semustine|C07640	270.0980546	-1	[M+Na]+	FVLVBPDQNARYJU-UHFFFAOYSA-N	C10H18ClN3O2	CC1CCC(CC1)NC(=O)N(CCCl)N=O	Nitrosoureas	159.5847892
Semustine|C07640	265.1426546	-1	[M+NH4]+	FVLVBPDQNARYJU-UHFFFAOYSA-N	C10H18ClN3O2	CC1CCC(CC1)NC(=O)N(CCCl)N=O	Nitrosoureas	158.6730975
Thiotepa|C07641	190.0562551	-1	[M+H]+	FOCVUCIESVLUNU-UHFFFAOYSA-N	C6H12N3PS	C1CN1P(=S)(N2CC2)N3CC3	Organic thiophosphoric acids and derivatives	136.5313648
Thiotepa|C07641	172.0456551	-1	[M+H-H2O]+	FOCVUCIESVLUNU-UHFFFAOYSA-N	C6H12N3PS	C1CN1P(=S)(N2CC2)N3CC3	Organic thiophosphoric acids and derivatives	132.6136814
Thiotepa|C07641	212.0382551	-1	[M+Na]+	FOCVUCIESVLUNU-UHFFFAOYSA-N	C6H12N3PS	C1CN1P(=S)(N2CC2)N3CC3	Organic thiophosphoric acids and derivatives	141.2264933
Thiotepa|C07641	207.0828551	-1	[M+NH4]+	FOCVUCIESVLUNU-UHFFFAOYSA-N	C6H12N3PS	C1CN1P(=S)(N2CC2)N3CC3	Organic thiophosphoric acids and derivatives	140.1764404
Triethylenemelamine|C07642	205.1196445	-1	[M+H]+	IUCJMVBFZDHPDX-UHFFFAOYSA-N	C9H12N6	C1CN1C2=NC(=NC(=N2)N3CC3)N4CC4	Dialkylarylamines	146.4868511
Triethylenemelamine|C07642	187.1090445	-1	[M+H-H2O]+	IUCJMVBFZDHPDX-UHFFFAOYSA-N	C9H12N6	C1CN1C2=NC(=NC(=N2)N3CC3)N4CC4	Dialkylarylamines	142.4061739
Triethylenemelamine|C07642	227.1016445	-1	[M+Na]+	IUCJMVBFZDHPDX-UHFFFAOYSA-N	C9H12N6	C1CN1C2=NC(=NC(=N2)N3CC3)N4CC4	Dialkylarylamines	151.3792867
Triethylenemelamine|C07642	222.1462445	-1	[M+NH4]+	IUCJMVBFZDHPDX-UHFFFAOYSA-N	C9H12N6	C1CN1C2=NC(=NC(=N2)N3CC3)N4CC4	Dialkylarylamines	150.2849132
4-Hydroxycyclophosphamide|C07643	277.0270345	-1	[M+H]+	RANONBLIHMVXAJ-UHFFFAOYSA-N	C7H15Cl2N2O3P	C1COP(=O)(NC1O)N(CCCl)CCCl	Nitrogen mustard compounds	155.7373449
4-Hydroxycyclophosphamide|C07643	259.0164345	-1	[M+H-H2O]+	RANONBLIHMVXAJ-UHFFFAOYSA-N	C7H15Cl2N2O3P	C1COP(=O)(NC1O)N(CCCl)CCCl	Nitrogen mustard compounds	152.3950005
4-Hydroxycyclophosphamide|C07643	299.0090345	-1	[M+Na]+	RANONBLIHMVXAJ-UHFFFAOYSA-N	C7H15Cl2N2O3P	C1COP(=O)(NC1O)N(CCCl)CCCl	Nitrogen mustard compounds	159.7250853
4-Hydroxycyclophosphamide|C07643	294.0536345	-1	[M+NH4]+	RANONBLIHMVXAJ-UHFFFAOYSA-N	C7H15Cl2N2O3P	C1COP(=O)(NC1O)N(CCCl)CCCl	Nitrogen mustard compounds	158.8349786
4-Ketocyclophosphamide|C07644	275.0113844	-1	[M+H]+	VBMZHOCORXMDJU-UHFFFAOYSA-N	C7H13Cl2N2O3P	C1COP(=O)(NC1=O)N(CCCl)CCCl	Nitrogen mustard compounds	154.674494
4-Ketocyclophosphamide|C07644	257.0007844	-1	[M+H-H2O]+	VBMZHOCORXMDJU-UHFFFAOYSA-N	C7H13Cl2N2O3P	C1COP(=O)(NC1=O)N(CCCl)CCCl	Nitrogen mustard compounds	151.3112141
4-Ketocyclophosphamide|C07644	296.9933844	-1	[M+Na]+	VBMZHOCORXMDJU-UHFFFAOYSA-N	C7H13Cl2N2O3P	C1COP(=O)(NC1=O)N(CCCl)CCCl	Nitrogen mustard compounds	158.687858
4-Ketocyclophosphamide|C07644	292.0379844	-1	[M+NH4]+	VBMZHOCORXMDJU-UHFFFAOYSA-N	C7H13Cl2N2O3P	C1COP(=O)(NC1=O)N(CCCl)CCCl	Nitrogen mustard compounds	157.7919687
Aldophosphamide|C07645	277.0270345	-1	[M+H]+	QMGUSPDJTPDFSF-UHFFFAOYSA-N	C7H15Cl2N2O3P	C(COP(=O)(N)N(CCCl)CCCl)C=O	Nitrogen mustard compounds	155.158611
Aldophosphamide|C07645	259.0164345	-1	[M+H-H2O]+	QMGUSPDJTPDFSF-UHFFFAOYSA-N	C7H15Cl2N2O3P	C(COP(=O)(N)N(CCCl)CCCl)C=O	Nitrogen mustard compounds	152.1777676
Aldophosphamide|C07645	299.0090345	-1	[M+Na]+	QMGUSPDJTPDFSF-UHFFFAOYSA-N	C7H15Cl2N2O3P	C(COP(=O)(N)N(CCCl)CCCl)C=O	Nitrogen mustard compounds	158.7080696
Aldophosphamide|C07645	294.0536345	-1	[M+NH4]+	QMGUSPDJTPDFSF-UHFFFAOYSA-N	C7H15Cl2N2O3P	C(COP(=O)(N)N(CCCl)CCCl)C=O	Nitrogen mustard compounds	157.9164764
Carboxyphosphamide|C07646	293.0219491	-1	[M+H]+	QLAKAJLYYGOZQL-UHFFFAOYSA-N	C7H15Cl2N2O4P	C(COP(=O)(N)N(CCCl)CCCl)C(=O)O	Nitrogen mustard compounds	157.980324
Carboxyphosphamide|C07646	275.0113491	-1	[M+H-H2O]+	QLAKAJLYYGOZQL-UHFFFAOYSA-N	C7H15Cl2N2O4P	C(COP(=O)(N)N(CCCl)CCCl)C(=O)O	Nitrogen mustard compounds	155.0903414
Carboxyphosphamide|C07646	315.0039491	-1	[M+Na]+	QLAKAJLYYGOZQL-UHFFFAOYSA-N	C7H15Cl2N2O4P	C(COP(=O)(N)N(CCCl)CCCl)C(=O)O	Nitrogen mustard compounds	161.4184202
Carboxyphosphamide|C07646	310.0485491	-1	[M+NH4]+	QLAKAJLYYGOZQL-UHFFFAOYSA-N	C7H15Cl2N2O4P	C(COP(=O)(N)N(CCCl)CCCl)C(=O)O	Nitrogen mustard compounds	160.6519732
Phosphoramide mustard|C07647	221.0008197	-1	[M+H]+	RJXQSIKBGKVNRT-UHFFFAOYSA-N	C4H11Cl2N2O2P	C(CCl)N(CCCl)P(=O)(N)O	Nitrogen mustard compounds	144.4572617
Phosphoramide mustard|C07647	202.9902197	-1	[M+H-H2O]+	RJXQSIKBGKVNRT-UHFFFAOYSA-N	C4H11Cl2N2O2P	C(CCl)N(CCCl)P(=O)(N)O	Nitrogen mustard compounds	141.0310039
Phosphoramide mustard|C07647	242.9828197	-1	[M+Na]+	RJXQSIKBGKVNRT-UHFFFAOYSA-N	C4H11Cl2N2O2P	C(CCl)N(CCCl)P(=O)(N)O	Nitrogen mustard compounds	148.5524354
Phosphoramide mustard|C07647	238.0274197	-1	[M+NH4]+	RJXQSIKBGKVNRT-UHFFFAOYSA-N	C4H11Cl2N2O2P	C(CCl)N(CCCl)P(=O)(N)O	Nitrogen mustard compounds	147.6376348
Thioguanine|C07648	168.0338662	-1	[M+H]+	WYWHKKSPHMUBEB-UHFFFAOYSA-N	C5H5N5S	C1=NC2=C(N1)C(=S)N=C(N2)N	Purinethiones	135.349604
Thioguanine|C07648	150.0232662	-1	[M+H-H2O]+	WYWHKKSPHMUBEB-UHFFFAOYSA-N	C5H5N5S	C1=NC2=C(N1)C(=S)N=C(N2)N	Purinethiones	130.8291766
Thioguanine|C07648	190.0158662	-1	[M+Na]+	WYWHKKSPHMUBEB-UHFFFAOYSA-N	C5H5N5S	C1=NC2=C(N1)C(=S)N=C(N2)N	Purinethiones	140.7803016
Thioguanine|C07648	185.0604662	-1	[M+NH4]+	WYWHKKSPHMUBEB-UHFFFAOYSA-N	C5H5N5S	C1=NC2=C(N1)C(=S)N=C(N2)N	Purinethiones	139.5644511
5-FU|C07649	131.0251556	-1	[M+H]+	GHASVSINZRGABV-UHFFFAOYSA-N	C4H3FN2O2	C1=C(C(=O)NC(=O)N1)F	Halopyrimidines	127.2908658
5-FU|C07649	113.0145556	-1	[M+H-H2O]+	GHASVSINZRGABV-UHFFFAOYSA-N	C4H3FN2O2	C1=C(C(=O)NC(=O)N1)F	Halopyrimidines	122.4996017
5-FU|C07649	153.0071556	-1	[M+Na]+	GHASVSINZRGABV-UHFFFAOYSA-N	C4H3FN2O2	C1=C(C(=O)NC(=O)N1)F	Halopyrimidines	133.0553132
5-FU|C07649	148.0517556	-1	[M+NH4]+	GHASVSINZRGABV-UHFFFAOYSA-N	C4H3FN2O2	C1=C(C(=O)NC(=O)N1)F	Halopyrimidines	131.7639272
Gemcitabine|C07650	264.0790624	-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	158.2673654
Gemcitabine|C07650	246.0684624	-1	[M+H-H2O]+	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	154.6161839
Gemcitabine|C07650	286.0610624	-1	[M+Na]+	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	162.6313196
Gemcitabine|C07650	281.1056624	-1	[M+NH4]+	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	161.6564793
WR 1065|C07651	135.0950696	-1	[M+H]+	YHPLKWQJMAYFCN-UHFFFAOYSA-N	C5H14N2S	C(CN)CNCCS	Dialkylamines	130.2840325
WR 1065|C07651	117.0844696	-1	[M+H-H2O]+	YHPLKWQJMAYFCN-UHFFFAOYSA-N	C5H14N2S	C(CN)CNCCS	Dialkylamines	126.3387204
WR 1065|C07651	157.0770696	-1	[M+Na]+	YHPLKWQJMAYFCN-UHFFFAOYSA-N	C5H14N2S	C(CN)CNCCS	Dialkylamines	135.0182088
WR 1065|C07651	152.1216696	-1	[M+NH4]+	YHPLKWQJMAYFCN-UHFFFAOYSA-N	C5H14N2S	C(CN)CNCCS	Dialkylamines	133.9588469
Mifepristone|C07652	430.2740796	-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	207.9143717
Mifepristone|C07652	412.2634796	-1	[M+H-H2O]+	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	205.6878025
Mifepristone|C07652	452.2560796	-1	[M+Na]+	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	210.5479621
Mifepristone|C07652	447.3006796	-1	[M+NH4]+	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	209.9623526
Flutamide|C07653	277.079477	-1	[M+H]+	MKXKFYHWDHIYRV-UHFFFAOYSA-N	C11H11F3N2O3	CC(C)C(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(F)(F)F	Trifluoromethylbenzenes	157.047916
Flutamide|C07653	259.068877	-1	[M+H-H2O]+	MKXKFYHWDHIYRV-UHFFFAOYSA-N	C11H11F3N2O3	CC(C)C(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(F)(F)F	Trifluoromethylbenzenes	153.6178977
Flutamide|C07653	299.061477	-1	[M+Na]+	MKXKFYHWDHIYRV-UHFFFAOYSA-N	C11H11F3N2O3	CC(C)C(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(F)(F)F	Trifluoromethylbenzenes	161.1428421
Flutamide|C07653	294.106077	-1	[M+NH4]+	MKXKFYHWDHIYRV-UHFFFAOYSA-N	C11H11F3N2O3	CC(C)C(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(F)(F)F	Trifluoromethylbenzenes	160.2285567
Methacycline|C07654	443.1449158	-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	201.2535272
Methacycline|C07654	425.1343158	-1	[M+H-H2O]+	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	198.9108225
Methacycline|C07654	465.1269158	-1	[M+Na]+	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	204.0202168
Methacycline|C07654	460.1715158	-1	[M+NH4]+	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	203.4054336
Streptobiosamine|C07655	338.1445815	-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	176.434919
Streptobiosamine|C07655	320.1339815	-1	[M+H-H2O]+	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	173.624459
Streptobiosamine|C07655	360.1265815	-1	[M+Na]+	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	179.7726678
Streptobiosamine|C07655	355.1711815	-1	[M+NH4]+	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	179.0291523
Gentamicin C1|C07656	478.3235491	-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	217.5698366
Gentamicin C1|C07656	460.3129491	-1	[M+H-H2O]+	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	215.9067929
Gentamicin C1|C07656	500.3055491	-1	[M+Na]+	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	219.5105859
Gentamicin C1|C07656	495.3501491	-1	[M+NH4]+	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	219.0816347
Netilmicin|C07657	476.307899	-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	215.5555653
Netilmicin|C07657	458.297299	-1	[M+H-H2O]+	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	213.8277342
Netilmicin|C07657	498.289899	-1	[M+Na]+	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	217.5744931
Netilmicin|C07657	493.334499	-1	[M+NH4]+	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	217.1280053
Sulfadiazine|C07658	251.0597466	-1	[M+H]+	SEEPANYCNGTZFQ-UHFFFAOYSA-N	C10H10N4O2S	C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N	Aminobenzenesulfonamides	156.9894751
Sulfadiazine|C07658	233.0491466	-1	[M+H-H2O]+	SEEPANYCNGTZFQ-UHFFFAOYSA-N	C10H10N4O2S	C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N	Aminobenzenesulfonamides	153.1305487
Sulfadiazine|C07658	273.0417466	-1	[M+Na]+	SEEPANYCNGTZFQ-UHFFFAOYSA-N	C10H10N4O2S	C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N	Aminobenzenesulfonamides	161.6074715
Sulfadiazine|C07658	268.0863466	-1	[M+NH4]+	SEEPANYCNGTZFQ-UHFFFAOYSA-N	C10H10N4O2S	C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N	Aminobenzenesulfonamides	160.5753208
Sulfathalidine|C07659	404.0369626	-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	188.9695089
Sulfathalidine|C07659	386.0263626	-1	[M+H-H2O]+	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	186.3707674
Sulfathalidine|C07659	426.0189626	-1	[M+Na]+	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	192.0466859
Sulfathalidine|C07659	421.0635626	-1	[M+NH4]+	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	191.3621103
Gatifloxacin|C07661	376.1667346	-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	187.1699564
Gatifloxacin|C07661	358.1561346	-1	[M+H-H2O]+	XUBOMFCQGDBHNK-UHFFFAOYSA-N	C19H22FN3O4	CC1CN(CCN1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)F	Quinoline carboxylic acids	184.4286951
Gatifloxacin|C07661	398.1487346	-1	[M+Na]+	XUBOMFCQGDBHNK-UHFFFAOYSA-N	C19H22FN3O4	CC1CN(CCN1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)F	Quinoline carboxylic acids	190.4228506
Gatifloxacin|C07661	393.1933346	-1	[M+NH4]+	XUBOMFCQGDBHNK-UHFFFAOYSA-N	C19H22FN3O4	CC1CN(CCN1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)F	Quinoline carboxylic acids	189.6984975
Sparfloxacin|C07662	393.1732972	-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	190.1388777
Sparfloxacin|C07662	375.1626972	-1	[M+H-H2O]+	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	187.5932896
Sparfloxacin|C07662	415.1552972	-1	[M+Na]+	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	193.1529156
Sparfloxacin|C07662	410.1998972	-1	[M+NH4]+	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	192.4824063
Moxifloxacin|C07663	402.1823847	-1	[M+H]+	FABPRXSRWADJSP-UHFFFAOYSA-N	C21H24FN3O4	COC1=C2C(=CC(=C1N3CC4CCCNC4C3)F)C(=O)C(=CN2C5CC5)C(=O)O	Quinoline carboxylic acids	192.661054
Moxifloxacin|C07663	384.1717847	-1	[M+H-H2O]+	FABPRXSRWADJSP-UHFFFAOYSA-N	C21H24FN3O4	COC1=C2C(=CC(=C1N3CC4CCCNC4C3)F)C(=O)C(=CN2C5CC5)C(=O)O	Quinoline carboxylic acids	190.2383957
Moxifloxacin|C07663	424.1643847	-1	[M+Na]+	FABPRXSRWADJSP-UHFFFAOYSA-N	C21H24FN3O4	COC1=C2C(=CC(=C1N3CC4CCCNC4C3)F)C(=O)C(=CN2C5CC5)C(=O)O	Quinoline carboxylic acids	195.5258712
Moxifloxacin|C07663	419.2089847	-1	[M+NH4]+	FABPRXSRWADJSP-UHFFFAOYSA-N	C21H24FN3O4	COC1=C2C(=CC(=C1N3CC4CCCNC4C3)F)C(=O)C(=CN2C5CC5)C(=O)O	Quinoline carboxylic acids	194.8889195
Trovafloxacin|C07664	417.1169251	-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	191.1712286
Trovafloxacin|C07664	399.1063251	-1	[M+H-H2O]+	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	188.694917
Trovafloxacin|C07664	439.0989251	-1	[M+Na]+	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	194.0999599
Trovafloxacin|C07664	434.1435251	-1	[M+NH4]+	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	193.4487508
Ethionamide|C07665	167.0637694	-1	[M+H]+	AEOCXXJPGCBFJA-UHFFFAOYSA-N	C8H10N2S	CCC1=NC=CC(=C1)C(=S)N	Pyridines and derivatives	134.2669293
Ethionamide|C07665	149.0531694	-1	[M+H-H2O]+	AEOCXXJPGCBFJA-UHFFFAOYSA-N	C8H10N2S	CCC1=NC=CC(=C1)C(=S)N	Pyridines and derivatives	129.7851806
Ethionamide|C07665	189.0457694	-1	[M+Na]+	AEOCXXJPGCBFJA-UHFFFAOYSA-N	C8H10N2S	CCC1=NC=CC(=C1)C(=S)N	Pyridines and derivatives	139.6505677
Ethionamide|C07665	184.0903694	-1	[M+NH4]+	AEOCXXJPGCBFJA-UHFFFAOYSA-N	C8H10N2S	CCC1=NC=CC(=C1)C(=S)N	Pyridines and derivatives	138.4453104
Dapsone|C07666	249.0692487	-1	[M+H]+	MQJKPEGWNLWLTK-UHFFFAOYSA-N	C12H12N2O2S	C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)N	Benzenesulfonyl compounds	157.2918418
Dapsone|C07666	231.0586487	-1	[M+H-H2O]+	MQJKPEGWNLWLTK-UHFFFAOYSA-N	C12H12N2O2S	C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)N	Benzenesulfonyl compounds	153.5336282
Dapsone|C07666	271.0512487	-1	[M+Na]+	MQJKPEGWNLWLTK-UHFFFAOYSA-N	C12H12N2O2S	C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)N	Benzenesulfonyl compounds	161.787039
Dapsone|C07666	266.0958487	-1	[M+NH4]+	MQJKPEGWNLWLTK-UHFFFAOYSA-N	C12H12N2O2S	C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)N	Benzenesulfonyl compounds	160.7825575
Gossypol|C07667	519.2013682	-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	224.5861213
Gossypol|C07667	501.1907682	-1	[M+H-H2O]+	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	222.6894159
Gossypol|C07667	541.1833682	-1	[M+Na]+	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	226.812995
Gossypol|C07667	536.2279682	-1	[M+NH4]+	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	226.3194544
Apraclonidine|C07668	245.0355518	-1	[M+H]+	IEJXVRYNEISIKR-UHFFFAOYSA-N	C9H10Cl2N4	C1CN=C(N1)NC2=C(C=C(C=C2Cl)N)Cl	Dichlorobenzenes	151.3215191
Apraclonidine|C07668	227.0249518	-1	[M+H-H2O]+	IEJXVRYNEISIKR-UHFFFAOYSA-N	C9H10Cl2N4	C1CN=C(N1)NC2=C(C=C(C=C2Cl)N)Cl	Dichlorobenzenes	147.4159764
Apraclonidine|C07668	267.0175518	-1	[M+Na]+	IEJXVRYNEISIKR-UHFFFAOYSA-N	C9H10Cl2N4	C1CN=C(N1)NC2=C(C=C(C=C2Cl)N)Cl	Dichlorobenzenes	155.9969349
Apraclonidine|C07668	262.0621518	-1	[M+NH4]+	IEJXVRYNEISIKR-UHFFFAOYSA-N	C9H10Cl2N4	C1CN=C(N1)NC2=C(C=C(C=C2Cl)N)Cl	Dichlorobenzenes	154.9517912
Glimepiride|C07669	491.2322915	-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	216.2630169
Glimepiride|C07669	473.2216915	-1	[M+H-H2O]+	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	214.6238153
Glimepiride|C07669	513.2142915	-1	[M+Na]+	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	218.1755349
Glimepiride|C07669	508.2588915	-1	[M+NH4]+	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	217.7528633
Repaglinide|C07670	453.2748079	-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	212.3267344
Repaglinide|C07670	435.2642079	-1	[M+H-H2O]+	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	210.2805236
Repaglinide|C07670	475.2568079	-1	[M+Na]+	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	214.7360931
Repaglinide|C07670	470.3014079	-1	[M+NH4]+	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	214.2014208
Biguanide|C07672	102.0774453	-1	[M+H]+	XNCOSPRUTUOJCJ-UHFFFAOYSA-N	C2H7N5	C(=NC(=N)N)(N)N	Biguanides	128.1564855
Biguanide|C07672	84.0668453	-1	[M+H-H2O]+	XNCOSPRUTUOJCJ-UHFFFAOYSA-N	C2H7N5	C(=NC(=N)N)(N)N	Biguanides	123.9690482
Biguanide|C07672	124.0594453	-1	[M+Na]+	XNCOSPRUTUOJCJ-UHFFFAOYSA-N	C2H7N5	C(=NC(=N)N)(N)N	Biguanides	133.1889551
Biguanide|C07672	119.1040453	-1	[M+NH4]+	XNCOSPRUTUOJCJ-UHFFFAOYSA-N	C2H7N5	C(=NC(=N)N)(N)N	Biguanides	132.0620896
Phenformin|C07673	206.1400456	-1	[M+H]+	ICFJFFQQTFMIBG-UHFFFAOYSA-N	C10H15N5	C1=CC=C(C=C1)CCN=C(N)N=C(N)N	Biguanides	146.1157958
Phenformin|C07673	188.1294456	-1	[M+H-H2O]+	ICFJFFQQTFMIBG-UHFFFAOYSA-N	C10H15N5	C1=CC=C(C=C1)CCN=C(N)N=C(N)N	Biguanides	142.2215876
Phenformin|C07673	228.1220456	-1	[M+Na]+	ICFJFFQQTFMIBG-UHFFFAOYSA-N	C10H15N5	C1=CC=C(C=C1)CCN=C(N)N=C(N)N	Biguanides	150.7801291
Phenformin|C07673	223.1666456	-1	[M+NH4]+	ICFJFFQQTFMIBG-UHFFFAOYSA-N	C10H15N5	C1=CC=C(C=C1)CCN=C(N)N=C(N)N	Biguanides	149.7372223
Buformin|C07674	158.1400456	-1	[M+H]+	XSEUMFJMFFMCIU-UHFFFAOYSA-N	C6H15N5	CCCCN=C(N)N=C(N)N	Biguanides	137.2628286
Buformin|C07674	140.1294456	-1	[M+H-H2O]+	XSEUMFJMFFMCIU-UHFFFAOYSA-N	C6H15N5	CCCCN=C(N)N=C(N)N	Biguanides	133.3588868
Buformin|C07674	180.1220456	-1	[M+Na]+	XSEUMFJMFFMCIU-UHFFFAOYSA-N	C6H15N5	CCCCN=C(N)N=C(N)N	Biguanides	141.9444057
Buformin|C07674	175.1666456	-1	[M+NH4]+	XSEUMFJMFFMCIU-UHFFFAOYSA-N	C6H15N5	CCCCN=C(N)N=C(N)N	Biguanides	140.8971006
Pioglitazone|C07675	357.1267637	-1	[M+H]+	HYAFETHFCAUJAY-UHFFFAOYSA-N	C19H20N2O3S	CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3	Phenol ethers	186.3568353
Pioglitazone|C07675	339.1161637	-1	[M+H-H2O]+	HYAFETHFCAUJAY-UHFFFAOYSA-N	C19H20N2O3S	CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3	Phenol ethers	183.4923623
Pioglitazone|C07675	379.1087637	-1	[M+Na]+	HYAFETHFCAUJAY-UHFFFAOYSA-N	C19H20N2O3S	CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3	Phenol ethers	189.7600171
Pioglitazone|C07675	374.1533637	-1	[M+NH4]+	HYAFETHFCAUJAY-UHFFFAOYSA-N	C19H20N2O3S	CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3	Phenol ethers	189.0017975
Acebutolol hydrochloride|C07677	373.1888853	-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	189.7087967
Acebutolol hydrochloride|C07677	355.1782853	-1	[M+H-H2O]+	KTUFKADDDORSSI-UHFFFAOYSA-N	C18H29ClN2O4	CCCC(=O)NC1=CC(=C(C=C1)OCC(CNC(C)C)O)C(=O)C.Cl	Alkyl-phenylketones	187.2246407
Acebutolol hydrochloride|C07677	395.1708853	-1	[M+Na]+	KTUFKADDDORSSI-UHFFFAOYSA-N	C18H29ClN2O4	CCCC(=O)NC1=CC(=C(C=C1)OCC(CNC(C)C)O)C(=O)C.Cl	Alkyl-phenylketones	192.6500825
Acebutolol hydrochloride|C07677	390.2154853	-1	[M+NH4]+	KTUFKADDDORSSI-UHFFFAOYSA-N	C18H29ClN2O4	CCCC(=O)NC1=CC(=C(C=C1)OCC(CNC(C)C)O)C(=O)C.Cl	Alkyl-phenylketones	191.9957603
Fenoldopam|C07693	306.0891712	-1	[M+H]+	TVURRHSHRRELCG-UHFFFAOYSA-N	C16H16ClNO3	C1CNCC(C2=CC(=C(C(=C21)Cl)O)O)C3=CC=C(C=C3)O	Benzazepines	169.5731023
Fenoldopam|C07693	288.0785712	-1	[M+H-H2O]+	TVURRHSHRRELCG-UHFFFAOYSA-N	C16H16ClNO3	C1CNCC(C2=CC(=C(C(=C21)Cl)O)O)C3=CC=C(C=C3)O	Benzazepines	166.0797174
Fenoldopam|C07693	328.0711712	-1	[M+Na]+	TVURRHSHRRELCG-UHFFFAOYSA-N	C16H16ClNO3	C1CNCC(C2=CC(=C(C(=C21)Cl)O)O)C3=CC=C(C=C3)O	Benzazepines	173.7435748
Fenoldopam|C07693	323.1157712	-1	[M+NH4]+	TVURRHSHRRELCG-UHFFFAOYSA-N	C16H16ClNO3	C1CNCC(C2=CC(=C(C(=C21)Cl)O)O)C3=CC=C(C=C3)O	Benzazepines	172.8124299
Sodium nitroprusside dihydrate|C07695	298.9562641	-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	147.0202031
Sodium nitroprusside dihydrate|C07695	280.9456641	-1	[M+H-H2O]+	XRKMNJXYOFSTBE-UHFFFAOYSA-N	C5H4FeN6Na2O3	[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[N-]=O.O.O.[Na+].[Na+].[Fe+4]	NA	144.0558416
Sodium nitroprusside dihydrate|C07695	320.9382641	-1	[M+Na]+	XRKMNJXYOFSTBE-UHFFFAOYSA-N	C5H4FeN6Na2O3	[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[N-]=O.O.O.[Na+].[Na+].[Fe+4]	NA	150.5572154
Sodium nitroprusside dihydrate|C07695	315.9828641	-1	[M+NH4]+	XRKMNJXYOFSTBE-UHFFFAOYSA-N	C5H4FeN6Na2O3	[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[N-]=O.O.O.[Na+].[Na+].[Fe+4]	NA	149.7676912
Nisoldipine|C07699	389.1707367	-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	190.5644917
Nisoldipine|C07699	371.1601367	-1	[M+H-H2O]+	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	187.8805217
Nisoldipine|C07699	411.1527367	-1	[M+Na]+	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	193.748204
Nisoldipine|C07699	406.1973367	-1	[M+NH4]+	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	193.0393731
Benazepril hydrochloride|C07701	461.1837999	-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	206.1447162
Benazepril hydrochloride|C07701	443.1731999	-1	[M+H-H2O]+	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	203.982526
Benazepril hydrochloride|C07701	483.1657999	-1	[M+Na]+	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	208.6913419
Benazepril hydrochloride|C07701	478.2103999	-1	[M+NH4]+	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	208.1261385
Moexipril|C07704	499.2439017	-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	220.9320237
Moexipril|C07704	481.2333017	-1	[M+H-H2O]+	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	219.1442699
Moexipril|C07704	521.2259017	-1	[M+Na]+	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	223.0260025
Moexipril|C07704	516.2705017	-1	[M+NH4]+	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	222.5624118
Perindopril|C07706	369.2384224	-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	191.4057016
Perindopril|C07706	351.2278224	-1	[M+H-H2O]+	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	189.039047
Perindopril|C07706	391.2204224	-1	[M+Na]+	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	194.2042183
Perindopril|C07706	386.2650224	-1	[M+NH4]+	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	193.5820169
Perindopril erbumine|C07707	442.3275718	-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	204.8506496
Perindopril erbumine|C07707	424.3169718	-1	[M+H-H2O]+	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	203.2134977
Perindopril erbumine|C07707	464.3095718	-1	[M+Na]+	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	206.7615638
Perindopril erbumine|C07707	459.3541718	-1	[M+NH4]+	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	206.339171
Miglitol|C07708	208.1179728	-1	[M+H]+	IBAQFPQHRJAVAV-ULAWRXDQSA-N	C8H17NO5	C1[C@@H]([C@H]([C@@H]([C@H](N1CCO)CO)O)O)O	Piperidines	147.073283
Miglitol|C07708	190.1073728	-1	[M+H-H2O]+	IBAQFPQHRJAVAV-ULAWRXDQSA-N	C8H17NO5	C1[C@@H]([C@H]([C@@H]([C@H](N1CCO)CO)O)O)O	Piperidines	143.1665962
Miglitol|C07708	230.0999728	-1	[M+Na]+	IBAQFPQHRJAVAV-ULAWRXDQSA-N	C8H17NO5	C1[C@@H]([C@H]([C@@H]([C@H](N1CCO)CO)O)O)O	Piperidines	151.75233
Miglitol|C07708	225.1445728	-1	[M+NH4]+	IBAQFPQHRJAVAV-ULAWRXDQSA-N	C8H17NO5	C1[C@@H]([C@H]([C@@H]([C@H](N1CCO)CO)O)O)O	Piperidines	150.706156
Candesartan cilexetil|C07709	611.2612831	-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	243.144549
Candesartan cilexetil|C07709	593.2506831	-1	[M+H-H2O]+	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	242.0363843
Candesartan cilexetil|C07709	633.2432831	-1	[M+Na]+	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	244.4138959
Candesartan cilexetil|C07709	628.2878831	-1	[M+NH4]+	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	244.1357213
Telmisartan|C07710	515.2441764	-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	229.5588665
Telmisartan|C07710	497.2335764	-1	[M+H-H2O]+	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	227.7612243
Telmisartan|C07710	537.2261764	-1	[M+Na]+	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	231.6675642
Telmisartan|C07710	532.2707764	-1	[M+NH4]+	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	231.2004008
Previtamin D(3)|C07711	385.3465164	-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	203.881198
Previtamin D(3)|C07711	367.3359164	-1	[M+H-H2O]+	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	201.5181196
Previtamin D(3)|C07711	407.3285164	-1	[M+Na]+	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	206.6848516
Previtamin D(3)|C07711	402.3731164	-1	[M+NH4]+	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	206.0605791
Secalciferol|C07712	417.3363456	-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	208.4403528
Secalciferol|C07712	399.3257456	-1	[M+H-H2O]+	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	206.2994371
Secalciferol|C07712	439.3183456	-1	[M+Na]+	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	210.972076
Secalciferol|C07712	434.3629456	-1	[M+NH4]+	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	210.4091731
Nitrendipine|C07713	361.1394365	-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	183.3575242
Nitrendipine|C07713	343.1288365	-1	[M+H-H2O]+	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	180.3803202
Nitrendipine|C07713	383.1214365	-1	[M+Na]+	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	186.8982565
Nitrendipine|C07713	378.1660365	-1	[M+NH4]+	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	186.1090342
Isosorbide mononitrate|C07714	192.0502871	-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	142.6073014
Isosorbide mononitrate|C07714	174.0396871	-1	[M+H-H2O]+	YWXYYJSYQOXTPL-SLPGGIOYSA-N	C6H9NO6	C1[C@@H]([C@@H]2[C@H](O1)[C@@H](CO2)O[N+](=O)[O-])O	Isosorbides	138.3646519
Isosorbide mononitrate|C07714	214.0322871	-1	[M+Na]+	YWXYYJSYQOXTPL-SLPGGIOYSA-N	C6H9NO6	C1[C@@H]([C@@H]2[C@H](O1)[C@@H](CO2)O[N+](=O)[O-])O	Isosorbides	147.6969658
Isosorbide mononitrate|C07714	209.0768871	-1	[M+NH4]+	YWXYYJSYQOXTPL-SLPGGIOYSA-N	C6H9NO6	C1[C@@H]([C@@H]2[C@H](O1)[C@@H](CO2)O[N+](=O)[O-])O	Isosorbides	146.5581792
Fluorene|C07715	167.0855504	-1	[M+H]+	NIHNNTQXNPWCJQ-UHFFFAOYSA-N	C13H10	C1C2=CC=CC=C2C3=CC=CC=C31	Fluorenes	134.0909134
Fluorene|C07715	149.0749504	-1	[M+H-H2O]+	NIHNNTQXNPWCJQ-UHFFFAOYSA-N	C13H10	C1C2=CC=CC=C2C3=CC=CC=C31	Fluorenes	129.4636671
Fluorene|C07715	189.0675504	-1	[M+Na]+	NIHNNTQXNPWCJQ-UHFFFAOYSA-N	C13H10	C1C2=CC=CC=C2C3=CC=CC=C31	Fluorenes	139.6527751
Fluorene|C07715	184.1121504	-1	[M+NH4]+	NIHNNTQXNPWCJQ-UHFFFAOYSA-N	C13H10	C1C2=CC=CC=C2C3=CC=CC=C31	Fluorenes	138.4072822
3,4-Dihydroxyfluorene|C07717	199.0753796	-1	[M+H]+	OOGFPMKHMOAMMY-UHFFFAOYSA-N	C13H10O2	C1C2=C(C3=CC=CC=C31)C(=C(C=C2)O)O	Fluorenes	142.9626031
3,4-Dihydroxyfluorene|C07717	181.0647796	-1	[M+H-H2O]+	OOGFPMKHMOAMMY-UHFFFAOYSA-N	C13H10O2	C1C2=C(C3=CC=CC=C31)C(=C(C=C2)O)O	Fluorenes	138.6501685
3,4-Dihydroxyfluorene|C07717	221.0573796	-1	[M+Na]+	OOGFPMKHMOAMMY-UHFFFAOYSA-N	C13H10O2	C1C2=C(C3=CC=CC=C31)C(=C(C=C2)O)O	Fluorenes	148.1374758
3,4-Dihydroxyfluorene|C07717	216.1019796	-1	[M+NH4]+	OOGFPMKHMOAMMY-UHFFFAOYSA-N	C13H10O2	C1C2=C(C3=CC=CC=C31)C(=C(C=C2)O)O	Fluorenes	146.9794781
2-Hydroxy-4-(1-oxo-1,3-dihydro-2H-inden-2-ylidene)-but-2-enoic acid|C07718	231.0652089	-1	[M+H]+	XWPYRLHJCKHRRG-IEESQIRDSA-N	C13H10O4	C1C2=CC=CC=C2/C(=C/C=C(/C(=O)O)\O)/C1=O	Indanones	151.0347357
2-Hydroxy-4-(1-oxo-1,3-dihydro-2H-inden-2-ylidene)-but-2-enoic acid|C07718	213.0546089	-1	[M+H-H2O]+	XWPYRLHJCKHRRG-IEESQIRDSA-N	C13H10O4	C1C2=CC=CC=C2/C(=C/C=C(/C(=O)O)\O)/C1=O	Indanones	147.1035537
2-Hydroxy-4-(1-oxo-1,3-dihydro-2H-inden-2-ylidene)-but-2-enoic acid|C07718	253.0472089	-1	[M+Na]+	XWPYRLHJCKHRRG-IEESQIRDSA-N	C13H10O4	C1C2=CC=CC=C2/C(=C/C=C(/C(=O)O)\O)/C1=O	Indanones	155.7425476
2-Hydroxy-4-(1-oxo-1,3-dihydro-2H-inden-2-ylidene)-but-2-enoic acid|C07718	248.0918089	-1	[M+NH4]+	XWPYRLHJCKHRRG-IEESQIRDSA-N	C13H10O4	C1C2=CC=CC=C2/C(=C/C=C(/C(=O)O)\O)/C1=O	Indanones	154.6899963
2-Formyl-1-indanone|C07719	161.0597296	-1	[M+H]+	NWROWRUAPHQSLF-UHFFFAOYSA-N	C10H8O2	C1C(C(=O)C2=CC=CC=C21)C=O	Indanones	133.5980017
2-Formyl-1-indanone|C07719	143.0491296	-1	[M+H-H2O]+	NWROWRUAPHQSLF-UHFFFAOYSA-N	C10H8O2	C1C(C(=O)C2=CC=CC=C21)C=O	Indanones	129.0673338
2-Formyl-1-indanone|C07719	183.0417296	-1	[M+Na]+	NWROWRUAPHQSLF-UHFFFAOYSA-N	C10H8O2	C1C(C(=O)C2=CC=CC=C21)C=O	Indanones	139.0415633
2-Formyl-1-indanone|C07719	178.0863296	-1	[M+NH4]+	NWROWRUAPHQSLF-UHFFFAOYSA-N	C10H8O2	C1C(C(=O)C2=CC=CC=C21)C=O	Indanones	137.8227783
3-Hydroxy-1-indanone|C07720	149.0597296	-1	[M+H]+	UOBZGMJWBBQSLX-UHFFFAOYSA-N	C9H8O2	C1C(C2=CC=CC=C2C1=O)O	Indanones	132.0501739
3-Hydroxy-1-indanone|C07720	131.0491296	-1	[M+H-H2O]+	UOBZGMJWBBQSLX-UHFFFAOYSA-N	C9H8O2	C1C(C2=CC=CC=C2C1=O)O	Indanones	127.4143967
3-Hydroxy-1-indanone|C07720	171.0417296	-1	[M+Na]+	UOBZGMJWBBQSLX-UHFFFAOYSA-N	C9H8O2	C1C(C2=CC=CC=C2C1=O)O	Indanones	137.6229695
3-Hydroxy-1-indanone|C07720	166.0863296	-1	[M+NH4]+	UOBZGMJWBBQSLX-UHFFFAOYSA-N	C9H8O2	C1C(C2=CC=CC=C2C1=O)O	Indanones	136.3749633
(+)-(3S,4R)-cis-3,4-Dihydroxy-3,4-dihydrofluorene|C07721	201.0910297	-1	[M+H]+	BEUONYFZDLXHIB-AAEUAGOBSA-N	C13H12O2	C1C2=C([C@H]([C@H](C=C2)O)O)C3=CC=CC=C31	Fluorenes	146.6276722
(+)-(3S,4R)-cis-3,4-Dihydroxy-3,4-dihydrofluorene|C07721	183.0804297	-1	[M+H-H2O]+	BEUONYFZDLXHIB-AAEUAGOBSA-N	C13H12O2	C1C2=C([C@H]([C@H](C=C2)O)O)C3=CC=CC=C31	Fluorenes	142.4128426
(+)-(3S,4R)-cis-3,4-Dihydroxy-3,4-dihydrofluorene|C07721	223.0730297	-1	[M+Na]+	BEUONYFZDLXHIB-AAEUAGOBSA-N	C13H12O2	C1C2=C([C@H]([C@H](C=C2)O)O)C3=CC=CC=C31	Fluorenes	151.683119
(+)-(3S,4R)-cis-3,4-Dihydroxy-3,4-dihydrofluorene|C07721	218.1176297	-1	[M+NH4]+	BEUONYFZDLXHIB-AAEUAGOBSA-N	C13H12O2	C1C2=C([C@H]([C@H](C=C2)O)O)C3=CC=CC=C31	Fluorenes	150.5520699
3,4-Dihydroxy-3,4-dihydro-9-fluorenone|C07722	215.0702943	-1	[M+H]+	NAUFEDHPWOGKDO-UHFFFAOYSA-N	C13H10O3	C1=CC=C2C(=C1)C3=C(C2=O)C=CC(C3O)O	Fluorenes	148.9491172
3,4-Dihydroxy-3,4-dihydro-9-fluorenone|C07722	197.0596943	-1	[M+H-H2O]+	NAUFEDHPWOGKDO-UHFFFAOYSA-N	C13H10O3	C1=CC=C2C(=C1)C3=C(C2=O)C=CC(C3O)O	Fluorenes	144.8203447
3,4-Dihydroxy-3,4-dihydro-9-fluorenone|C07722	237.0522943	-1	[M+Na]+	NAUFEDHPWOGKDO-UHFFFAOYSA-N	C13H10O3	C1=CC=C2C(=C1)C3=C(C2=O)C=CC(C3O)O	Fluorenes	153.8986502
3,4-Dihydroxy-3,4-dihydro-9-fluorenone|C07722	232.0968943	-1	[M+NH4]+	NAUFEDHPWOGKDO-UHFFFAOYSA-N	C13H10O3	C1=CC=C2C(=C1)C3=C(C2=O)C=CC(C3O)O	Fluorenes	152.7915591
4-Hydroxy-9-fluorenone|C07723	197.0597296	-1	[M+H]+	OZLKIIAMQWXVKQ-UHFFFAOYSA-N	C13H8O2	C1=CC=C2C(=C1)C3=C(C2=O)C=CC=C3O	Fluorenes	141.3464958
4-Hydroxy-9-fluorenone|C07723	179.0491296	-1	[M+H-H2O]+	OZLKIIAMQWXVKQ-UHFFFAOYSA-N	C13H8O2	C1=CC=C2C(=C1)C3=C(C2=O)C=CC=C3O	Fluorenes	136.9634715
4-Hydroxy-9-fluorenone|C07723	219.0417296	-1	[M+Na]+	OZLKIIAMQWXVKQ-UHFFFAOYSA-N	C13H8O2	C1=CC=C2C(=C1)C3=C(C2=O)C=CC=C3O	Fluorenes	146.6077641
4-Hydroxy-9-fluorenone|C07723	214.0863296	-1	[M+NH4]+	OZLKIIAMQWXVKQ-UHFFFAOYSA-N	C13H8O2	C1=CC=C2C(=C1)C3=C(C2=O)C=CC=C3O	Fluorenes	145.4302686
1,2-Dihydroxyfluorene|C07724	199.0753796	-1	[M+H]+	ZQLOWXRDVDYRGA-UHFFFAOYSA-N	C13H10O2	C1C2=CC=CC=C2C3=C1C(=C(C=C3)O)O	Fluorenes	142.9672114
1,2-Dihydroxyfluorene|C07724	181.0647796	-1	[M+H-H2O]+	ZQLOWXRDVDYRGA-UHFFFAOYSA-N	C13H10O2	C1C2=CC=CC=C2C3=C1C(=C(C=C3)O)O	Fluorenes	138.6541431
1,2-Dihydroxyfluorene|C07724	221.0573796	-1	[M+Na]+	ZQLOWXRDVDYRGA-UHFFFAOYSA-N	C13H10O2	C1C2=CC=CC=C2C3=C1C(=C(C=C3)O)O	Fluorenes	148.1428565
1,2-Dihydroxyfluorene|C07724	216.1019796	-1	[M+NH4]+	ZQLOWXRDVDYRGA-UHFFFAOYSA-N	C13H10O2	C1C2=CC=CC=C2C3=C1C(=C(C=C3)O)O	Fluorenes	146.9846847
2-Hydroxy-4-(2-oxo-1,3-dihydro-2H-inden-1-ylidene)but-2-enoic acid|C07725	231.0652089	-1	[M+H]+	TZHPVCGDTIPJKU-AATRIKPKSA-N	C13H10O4	C1C2=CC=CC=C2C(=C1/C=C/C(=O)C(=O)O)O	Indenes and isoindenes	150.8816419
2-Hydroxy-4-(2-oxo-1,3-dihydro-2H-inden-1-ylidene)but-2-enoic acid|C07725	213.0546089	-1	[M+H-H2O]+	TZHPVCGDTIPJKU-AATRIKPKSA-N	C13H10O4	C1C2=CC=CC=C2C(=C1/C=C/C(=O)C(=O)O)O	Indenes and isoindenes	146.9491081
2-Hydroxy-4-(2-oxo-1,3-dihydro-2H-inden-1-ylidene)but-2-enoic acid|C07725	253.0472089	-1	[M+Na]+	TZHPVCGDTIPJKU-AATRIKPKSA-N	C13H10O4	C1C2=CC=CC=C2C(=C1/C=C/C(=O)C(=O)O)O	Indenes and isoindenes	155.5911019
2-Hydroxy-4-(2-oxo-1,3-dihydro-2H-inden-1-ylidene)but-2-enoic acid|C07725	248.0918089	-1	[M+NH4]+	TZHPVCGDTIPJKU-AATRIKPKSA-N	C13H10O4	C1C2=CC=CC=C2C(=C1/C=C/C(=O)C(=O)O)O	Indenes and isoindenes	154.5381793
1-Formyl-2-indanone|C07726	161.0597296	-1	[M+H]+	TTZVRMUMCHLXAS-UHFFFAOYSA-N	C10H8O2	C1C2=CC=CC=C2C(C1=O)C=O	Indanones	133.8037396
1-Formyl-2-indanone|C07726	143.0491296	-1	[M+H-H2O]+	TTZVRMUMCHLXAS-UHFFFAOYSA-N	C10H8O2	C1C2=CC=CC=C2C(C1=O)C=O	Indanones	129.2740151
1-Formyl-2-indanone|C07726	183.0417296	-1	[M+Na]+	TTZVRMUMCHLXAS-UHFFFAOYSA-N	C10H8O2	C1C2=CC=CC=C2C(C1=O)C=O	Indanones	139.2461504
1-Formyl-2-indanone|C07726	178.0863296	-1	[M+NH4]+	TTZVRMUMCHLXAS-UHFFFAOYSA-N	C10H8O2	C1C2=CC=CC=C2C(C1=O)C=O	Indanones	138.0276247
2-Indanone|C07727	133.0648149	-1	[M+H]+	UMJJFEIKYGFCAT-UHFFFAOYSA-N	C9H8O	C1C(=O)CC2=CC=CC=C21	Indanones	127.3574086
2-Indanone|C07727	115.0542149	-1	[M+H-H2O]+	UMJJFEIKYGFCAT-UHFFFAOYSA-N	C9H8O	C1C(=O)CC2=CC=CC=C21	Indanones	122.5709456
2-Indanone|C07727	155.0468149	-1	[M+Na]+	UMJJFEIKYGFCAT-UHFFFAOYSA-N	C9H8O	C1C(=O)CC2=CC=CC=C21	Indanones	133.1157614
2-Indanone|C07727	150.0914149	-1	[M+NH4]+	UMJJFEIKYGFCAT-UHFFFAOYSA-N	C9H8O	C1C(=O)CC2=CC=CC=C21	Indanones	131.8257714
3-Isochromanone|C07728	149.0597296	-1	[M+H]+	ILHLUZUMRJQEAH-UHFFFAOYSA-N	C9H8O2	C1C2=CC=CC=C2COC1=O	2-benzopyrans	130.134354
3-Isochromanone|C07728	131.0491296	-1	[M+H-H2O]+	ILHLUZUMRJQEAH-UHFFFAOYSA-N	C9H8O2	C1C2=CC=CC=C2COC1=O	2-benzopyrans	125.3706381
3-Isochromanone|C07728	171.0417296	-1	[M+Na]+	ILHLUZUMRJQEAH-UHFFFAOYSA-N	C9H8O2	C1C2=CC=CC=C2COC1=O	2-benzopyrans	135.8637497
3-Isochromanone|C07728	166.0863296	-1	[M+NH4]+	ILHLUZUMRJQEAH-UHFFFAOYSA-N	C9H8O2	C1C2=CC=CC=C2COC1=O	2-benzopyrans	134.5804004
Dibenzofuran|C07729	169.0648149	-1	[M+H]+	TXCDCPKCNAJMEE-UHFFFAOYSA-N	C12H8O	C1=CC=C2C(=C1)C3=CC=CC=C3O2	Dibenzofurans	133.7200627
Dibenzofuran|C07729	151.0542149	-1	[M+H-H2O]+	TXCDCPKCNAJMEE-UHFFFAOYSA-N	C12H8O	C1=CC=C2C(=C1)C3=CC=CC=C3O2	Dibenzofurans	128.9834034
Dibenzofuran|C07729	191.0468149	-1	[M+Na]+	TXCDCPKCNAJMEE-UHFFFAOYSA-N	C12H8O	C1=CC=C2C(=C1)C3=CC=CC=C3O2	Dibenzofurans	139.4154314
Dibenzofuran|C07729	186.0914149	-1	[M+NH4]+	TXCDCPKCNAJMEE-UHFFFAOYSA-N	C12H8O	C1=CC=C2C(=C1)C3=CC=CC=C3O2	Dibenzofurans	138.1398471
2-Hydroxy-6-oxo-6-(2-hydroxyphenyl)-hexa-2,4-dienoate|C07731	235.0601235	-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	151.9227609
2-Hydroxy-6-oxo-6-(2-hydroxyphenyl)-hexa-2,4-dienoate|C07731	217.0495235	-1	[M+H-H2O]+	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	148.0314469
2-Hydroxy-6-oxo-6-(2-hydroxyphenyl)-hexa-2,4-dienoate|C07731	257.0421235	-1	[M+Na]+	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	156.5822913
2-Hydroxy-6-oxo-6-(2-hydroxyphenyl)-hexa-2,4-dienoate|C07731	252.0867235	-1	[M+NH4]+	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	155.5405867
Dibenzo-p-dioxin|C07732	185.0597296	-1	[M+H]+	NFBOHOGPQUYFRF-UHFFFAOYSA-N	C12H8O2	C1=CC=C2C(=C1)OC3=CC=CC=C3O2	Dibenzo-p-dioxins	139.2461706
Dibenzo-p-dioxin|C07732	167.0491296	-1	[M+H-H2O]+	NFBOHOGPQUYFRF-UHFFFAOYSA-N	C12H8O2	C1=CC=C2C(=C1)OC3=CC=CC=C3O2	Dibenzo-p-dioxins	134.7998588
Dibenzo-p-dioxin|C07732	207.0417296	-1	[M+Na]+	NFBOHOGPQUYFRF-UHFFFAOYSA-N	C12H8O2	C1=CC=C2C(=C1)OC3=CC=CC=C3O2	Dibenzo-p-dioxins	144.585767
Dibenzo-p-dioxin|C07732	202.0863296	-1	[M+NH4]+	NFBOHOGPQUYFRF-UHFFFAOYSA-N	C12H8O2	C1=CC=C2C(=C1)OC3=CC=CC=C3O2	Dibenzo-p-dioxins	143.3905122
2,2',3-Trihydroxydiphenylether|C07733	219.0652089	-1	[M+H]+	XEAZDMSYJLCYDK-UHFFFAOYSA-N	C12H10O4	C1=CC=C(C(=C1)O)OC2=CC=CC(=C2O)O	Diphenylethers	148.4674503
2,2',3-Trihydroxydiphenylether|C07733	201.0546089	-1	[M+H-H2O]+	XEAZDMSYJLCYDK-UHFFFAOYSA-N	C12H10O4	C1=CC=C(C(=C1)O)OC2=CC=CC(=C2O)O	Diphenylethers	144.3554149
2,2',3-Trihydroxydiphenylether|C07733	241.0472089	-1	[M+Na]+	XEAZDMSYJLCYDK-UHFFFAOYSA-N	C12H10O4	C1=CC=C(C(=C1)O)OC2=CC=CC(=C2O)O	Diphenylethers	153.3961848
2,2',3-Trihydroxydiphenylether|C07733	236.0918089	-1	[M+NH4]+	XEAZDMSYJLCYDK-UHFFFAOYSA-N	C12H10O4	C1=CC=C(C(=C1)O)OC2=CC=CC(=C2O)O	Diphenylethers	152.2938174
2-Hydroxy-6-oxo-6-(2-hydroxyphenoxy)-hexa-2,4-dienoate|C07734	251.0550381	-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	154.4713769
2-Hydroxy-6-oxo-6-(2-hydroxyphenoxy)-hexa-2,4-dienoate|C07734	233.0444381	-1	[M+H-H2O]+	CULGWEQEASHZHP-NINQLNBYSA-N	C12H10O6	C1=CC=C(C(=C1)O)OC(=O)/C=C\C=C(/C(=O)O)\O	Phenol esters	150.8885243
2-Hydroxy-6-oxo-6-(2-hydroxyphenoxy)-hexa-2,4-dienoate|C07734	273.0370381	-1	[M+Na]+	CULGWEQEASHZHP-NINQLNBYSA-N	C12H10O6	C1=CC=C(C(=C1)O)OC(=O)/C=C\C=C(/C(=O)O)\O	Phenol esters	158.7536795
2-Hydroxy-6-oxo-6-(2-hydroxyphenoxy)-hexa-2,4-dienoate|C07734	268.0816381	-1	[M+NH4]+	CULGWEQEASHZHP-NINQLNBYSA-N	C12H10O6	C1=CC=C(C(=C1)O)OC(=O)/C=C\C=C(/C(=O)O)\O	Phenol esters	157.7970782
Etidronic acid|C07736	206.9818259	-1	[M+H]+	DBVJJBKOTRCVKF-UHFFFAOYSA-N	C2H8O7P2	CC(O)(P(=O)(O)O)P(=O)(O)O	Bisphosphonates	143.6736926
Etidronic acid|C07736	188.9712259	-1	[M+H-H2O]+	DBVJJBKOTRCVKF-UHFFFAOYSA-N	C2H8O7P2	CC(O)(P(=O)(O)O)P(=O)(O)O	Bisphosphonates	140.0824541
Etidronic acid|C07736	228.9638259	-1	[M+Na]+	DBVJJBKOTRCVKF-UHFFFAOYSA-N	C2H8O7P2	CC(O)(P(=O)(O)O)P(=O)(O)O	Bisphosphonates	147.9706106
Etidronic acid|C07736	224.0084259	-1	[M+NH4]+	DBVJJBKOTRCVKF-UHFFFAOYSA-N	C2H8O7P2	CC(O)(P(=O)(O)O)P(=O)(O)O	Bisphosphonates	147.0102982
Disopyramide phosphate|C07740	438.215258	-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	205.6705582
Disopyramide phosphate|C07740	420.204658	-1	[M+H-H2O]+	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	203.227918
Disopyramide phosphate|C07740	460.197258	-1	[M+Na]+	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	208.5615269
Disopyramide phosphate|C07740	455.241858	-1	[M+NH4]+	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	207.9185082
Moricizine|C07743	428.1638775	-1	[M+H]+	FUBVWMNBEHXPSU-UHFFFAOYSA-N	C22H25N3O4S	CCOC(=O)NC1=CC2=C(C=C1)SC3=CC=CC=C3N2C(=O)CCN4CCOCC4	Phenothiazines	199.3679486
Moricizine|C07743	410.1532775	-1	[M+H-H2O]+	FUBVWMNBEHXPSU-UHFFFAOYSA-N	C22H25N3O4S	CCOC(=O)NC1=CC2=C(C=C1)SC3=CC=CC=C3N2C(=O)CCN4CCOCC4	Phenothiazines	197.1935487
Moricizine|C07743	450.1458775	-1	[M+Na]+	FUBVWMNBEHXPSU-UHFFFAOYSA-N	C22H25N3O4S	CCOC(=O)NC1=CC2=C(C=C1)SC3=CC=CC=C3N2C(=O)CCN4CCOCC4	Phenothiazines	201.9301765
Moricizine|C07743	445.1904775	-1	[M+NH4]+	FUBVWMNBEHXPSU-UHFFFAOYSA-N	C22H25N3O4S	CCOC(=O)NC1=CC2=C(C=C1)SC3=CC=CC=C3N2C(=O)CCN4CCOCC4	Phenothiazines	201.3613915
Tolterodine|C07750	326.2478649	-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	182.0171636
Tolterodine|C07750	308.2372649	-1	[M+H-H2O]+	OOGJQPCLVADCPB-HXUWFJFHSA-N	C22H31NO	CC1=CC(=C(C=C1)O)[C@H](CCN(C(C)C)C(C)C)C2=CC=CC=C2	Diphenylmethanes	178.9220341
Tolterodine|C07750	348.2298649	-1	[M+Na]+	OOGJQPCLVADCPB-HXUWFJFHSA-N	C22H31NO	CC1=CC(=C(C=C1)O)[C@H](CCN(C(C)C)C(C)C)C2=CC=CC=C2	Diphenylmethanes	185.706715
Tolterodine|C07750	343.2744649	-1	[M+NH4]+	OOGJQPCLVADCPB-HXUWFJFHSA-N	C22H31NO	CC1=CC(=C(C=C1)O)[C@H](CCN(C(C)C)C(C)C)C2=CC=CC=C2	Diphenylmethanes	184.8834797
Dofetilide|C07751	442.1465132	-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	205.0130799
Dofetilide|C07751	424.1359132	-1	[M+H-H2O]+	IXTMWRCNAAVVAI-UHFFFAOYSA-N	C19H27N3O5S2	CN(CCC1=CC=C(C=C1)NS(=O)(=O)C)CCOC2=CC=C(C=C2)NS(=O)(=O)C	Sulfanilides	202.7621891
Dofetilide|C07751	464.1285132	-1	[M+Na]+	IXTMWRCNAAVVAI-UHFFFAOYSA-N	C19H27N3O5S2	CN(CCC1=CC=C(C=C1)NS(=O)(=O)C)CCOC2=CC=C(C=C2)NS(=O)(=O)C	Sulfanilides	207.6688662
Dofetilide|C07751	459.1731132	-1	[M+NH4]+	IXTMWRCNAAVVAI-UHFFFAOYSA-N	C19H27N3O5S2	CN(CCC1=CC=C(C=C1)NS(=O)(=O)C)CCOC2=CC=C(C=C2)NS(=O)(=O)C	Sulfanilides	207.0789713
Alendronic acid|C07752	250.0240251	-1	[M+H]+	OGSPWJRAVKPPFI-UHFFFAOYSA-N	C4H13NO7P2	C(CC(O)(P(=O)(O)O)P(=O)(O)O)CN	Bisphosphonates	150.6757817
Alendronic acid|C07752	232.0134251	-1	[M+H-H2O]+	OGSPWJRAVKPPFI-UHFFFAOYSA-N	C4H13NO7P2	C(CC(O)(P(=O)(O)O)P(=O)(O)O)CN	Bisphosphonates	147.3618833
Alendronic acid|C07752	272.0060251	-1	[M+Na]+	OGSPWJRAVKPPFI-UHFFFAOYSA-N	C4H13NO7P2	C(CC(O)(P(=O)(O)O)P(=O)(O)O)CN	Bisphosphonates	154.6320039
Alendronic acid|C07752	267.0506251	-1	[M+NH4]+	OGSPWJRAVKPPFI-UHFFFAOYSA-N	C4H13NO7P2	C(CC(O)(P(=O)(O)O)P(=O)(O)O)CN	Bisphosphonates	153.7486969
Ibutilide|C07753	385.2519643	-1	[M+H]+	ALOBUEHUHMBRLE-UHFFFAOYSA-N	C20H36N2O3S	CCCCCCCN(CC)CCCC(C1=CC=C(C=C1)NS(=O)(=O)C)O	Phenylbutylamines	198.683219
Ibutilide|C07753	367.2413643	-1	[M+H-H2O]+	ALOBUEHUHMBRLE-UHFFFAOYSA-N	C20H36N2O3S	CCCCCCCN(CC)CCCC(C1=CC=C(C=C1)NS(=O)(=O)C)O	Phenylbutylamines	196.4660798
Ibutilide|C07753	407.2339643	-1	[M+Na]+	ALOBUEHUHMBRLE-UHFFFAOYSA-N	C20H36N2O3S	CCCCCCCN(CC)CCCC(C1=CC=C(C=C1)NS(=O)(=O)C)O	Phenylbutylamines	201.3018072
Ibutilide|C07753	402.2785643	-1	[M+NH4]+	ALOBUEHUHMBRLE-UHFFFAOYSA-N	C20H36N2O3S	CCCCCCCN(CC)CCCC(C1=CC=C(C=C1)NS(=O)(=O)C)O	Phenylbutylamines	200.7199177
Magnesium chloride|C07755	94.93004706	-1	[M+H]+	TWRXJAOTZQYOKJ-UHFFFAOYSA-L	Cl2Mg	[Mg+2].[Cl-].[Cl-]	NA	123.8389925
Magnesium chloride|C07755	76.91944706	-1	[M+H-H2O]+	TWRXJAOTZQYOKJ-UHFFFAOYSA-L	Cl2Mg	[Mg+2].[Cl-].[Cl-]	NA	120.1565137
Magnesium chloride|C07755	116.9120471	-1	[M+Na]+	TWRXJAOTZQYOKJ-UHFFFAOYSA-L	Cl2Mg	[Mg+2].[Cl-].[Cl-]	NA	128.2735128
Magnesium chloride|C07755	111.9566471	-1	[M+NH4]+	TWRXJAOTZQYOKJ-UHFFFAOYSA-L	Cl2Mg	[Mg+2].[Cl-].[Cl-]	NA	127.2796715
7-Aminocephalosporanic acid|C07756	273.0539926	-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	156.7221763
7-Aminocephalosporanic acid|C07756	255.0433926	-1	[M+H-H2O]+	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	153.4103542
7-Aminocephalosporanic acid|C07756	295.0359926	-1	[M+Na]+	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	160.6728895
7-Aminocephalosporanic acid|C07756	290.0805926	-1	[M+NH4]+	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	159.7911077
Bendroflumethiazide|C07758	422.0450827	-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	189.1003387
Bendroflumethiazide|C07758	404.0344827	-1	[M+H-H2O]+	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	186.5721409
Bendroflumethiazide|C07758	444.0270827	-1	[M+Na]+	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	192.0908099
Bendroflumethiazide|C07758	439.0716827	-1	[M+NH4]+	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	191.4258358
Benzthiazide|C07759	431.9907967	-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	189.7315426
Benzthiazide|C07759	413.9801967	-1	[M+H-H2O]+	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	187.3736218
Benzthiazide|C07759	453.9727967	-1	[M+Na]+	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	192.5150981
Benzthiazide|C07759	449.0173967	-1	[M+NH4]+	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	191.8966779
Brinzolamide|C07760	384.0716339	-1	[M+H]+	HCRKCZRJWPKOAR-JTQLQIEISA-N	C12H21N3O5S3	CCN[C@H]1CN(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)CCCOC	Thienothiazines	181.2935624
Brinzolamide|C07760	366.0610339	-1	[M+H-H2O]+	HCRKCZRJWPKOAR-JTQLQIEISA-N	C12H21N3O5S3	CCN[C@H]1CN(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)CCCOC	Thienothiazines	178.7758134
Brinzolamide|C07760	406.0536339	-1	[M+Na]+	HCRKCZRJWPKOAR-JTQLQIEISA-N	C12H21N3O5S3	CCN[C@H]1CN(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)CCCOC	Thienothiazines	184.2738841
Brinzolamide|C07760	401.0982339	-1	[M+NH4]+	HCRKCZRJWPKOAR-JTQLQIEISA-N	C12H21N3O5S3	CCN[C@H]1CN(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)CCCOC	Thienothiazines	183.6109506
Cephalothin|C07761	397.0522784	-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	184.8146722
Cephalothin|C07761	379.0416784	-1	[M+H-H2O]+	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	182.3935937
Cephalothin|C07761	419.0342784	-1	[M+Na]+	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	187.6768071
Cephalothin|C07761	414.0788784	-1	[M+NH4]+	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	187.0405329
Hydroflumethiazide|C07763	331.9981325	-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	167.3065029
Hydroflumethiazide|C07763	313.9875325	-1	[M+H-H2O]+	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	164.0568216
Hydroflumethiazide|C07763	353.9801325	-1	[M+Na]+	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	171.1781763
Hydroflumethiazide|C07763	349.0247325	-1	[M+NH4]+	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	170.3145135
Methazolamide|C07764	237.0110822	-1	[M+H]+	FLOSMHQXBMRNHR-UHFFFAOYSA-N	C5H8N4O3S2	CC(=O)N=C1N(N=C(S1)S(=O)(=O)N)C	Thiadiazole sulfonamides	147.3306312
Methazolamide|C07764	219.0004822	-1	[M+H-H2O]+	FLOSMHQXBMRNHR-UHFFFAOYSA-N	C5H8N4O3S2	CC(=O)N=C1N(N=C(S1)S(=O)(=O)N)C	Thiadiazole sulfonamides	143.7498528
Methazolamide|C07764	258.9930822	-1	[M+Na]+	FLOSMHQXBMRNHR-UHFFFAOYSA-N	C5H8N4O3S2	CC(=O)N=C1N(N=C(S1)S(=O)(=O)N)C	Thiadiazole sulfonamides	151.6111309
Methazolamide|C07764	254.0376822	-1	[M+NH4]+	FLOSMHQXBMRNHR-UHFFFAOYSA-N	C5H8N4O3S2	CC(=O)N=C1N(N=C(S1)S(=O)(=O)N)C	Thiadiazole sulfonamides	150.6548675
Methyclothiazide|C07765	359.9641033	-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	171.9443828
Methyclothiazide|C07765	341.9535033	-1	[M+H-H2O]+	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	169.0380336
Methyclothiazide|C07765	381.9461033	-1	[M+Na]+	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	175.3969733
Methyclothiazide|C07765	376.9907033	-1	[M+NH4]+	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	174.6277797
Polythiazide|C07766	439.9781813	-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	184.5299502
Polythiazide|C07766	421.9675813	-1	[M+H-H2O]+	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	182.3332
Polythiazide|C07766	461.9601813	-1	[M+Na]+	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	187.1175347
Polythiazide|C07766	457.0047813	-1	[M+NH4]+	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	186.5432176
Trichlormethiazide|C07767	379.9094808	-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	171.9567696
Trichlormethiazide|C07767	361.8988808	-1	[M+H-H2O]+	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	169.1916305
Trichlormethiazide|C07767	401.8914808	-1	[M+Na]+	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	175.2367105
Trichlormethiazide|C07767	396.9360808	-1	[M+NH4]+	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	174.5064621
Azelastine|C07768	382.1680903	-1	[M+H]+	MBUVEWMHONZEQD-UHFFFAOYSA-N	C22H24ClN3O	CN1CCCC(CC1)N2C(=O)C3=CC=CC=C3C(=N2)CC4=CC=C(C=C4)Cl	Phthalazinones	191.7880992
Azelastine|C07768	364.1574903	-1	[M+H-H2O]+	MBUVEWMHONZEQD-UHFFFAOYSA-N	C22H24ClN3O	CN1CCCC(CC1)N2C(=O)C3=CC=CC=C3C(=N2)CC4=CC=C(C=C4)Cl	Phthalazinones	188.9861312
Azelastine|C07768	404.1500903	-1	[M+Na]+	MBUVEWMHONZEQD-UHFFFAOYSA-N	C22H24ClN3O	CN1CCCC(CC1)N2C(=O)C3=CC=CC=C3C(=N2)CC4=CC=C(C=C4)Cl	Phthalazinones	195.1154827
Azelastine|C07768	399.1946903	-1	[M+NH4]+	MBUVEWMHONZEQD-UHFFFAOYSA-N	C22H24ClN3O	CN1CCCC(CC1)N2C(=O)C3=CC=CC=C3C(=N2)CC4=CC=C(C=C4)Cl	Phthalazinones	194.3743002
Sulbactam|C07770	234.0430935	-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	148.0049018
Sulbactam|C07770	216.0324935	-1	[M+H-H2O]+	FKENQMMABCRJMK-RITPCOANSA-N	C8H11NO5S	CC1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)C	Alpha amino acids and derivatives	144.3339333
Sulbactam|C07770	256.0250935	-1	[M+Na]+	FKENQMMABCRJMK-RITPCOANSA-N	C8H11NO5S	CC1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)C	Alpha amino acids and derivatives	152.3953059
Sulbactam|C07770	251.0696935	-1	[M+NH4]+	FKENQMMABCRJMK-RITPCOANSA-N	C8H11NO5S	CC1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)C	Alpha amino acids and derivatives	151.4142851
Tazobactam|C07771	301.0601406	-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	164.4313119
Tazobactam|C07771	283.0495406	-1	[M+H-H2O]+	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	161.1403054
Tazobactam|C07771	323.0421406	-1	[M+Na]+	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	168.3550466
Tazobactam|C07771	318.0867406	-1	[M+NH4]+	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	167.4794949
Ambenonium|C07773	537.2757823	-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	225.5579127
Ambenonium|C07773	519.2651823	-1	[M+H-H2O]+	OMHBPUNFVFNHJK-UHFFFAOYSA-P	C28H42Cl2N4O2	CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)CC1=CC=CC=C1Cl)CC2=CC=CC=C2Cl	Phenylmethylamines	224.2101984
Ambenonium|C07773	559.2577823	-1	[M+Na]+	OMHBPUNFVFNHJK-UHFFFAOYSA-P	C28H42Cl2N4O2	CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)CC1=CC=CC=C1Cl)CC2=CC=CC=C2Cl	Phenylmethylamines	227.1245604
Ambenonium|C07773	554.3023823	-1	[M+NH4]+	OMHBPUNFVFNHJK-UHFFFAOYSA-P	C28H42Cl2N4O2	CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)CC1=CC=CC=C1Cl)CC2=CC=CC=C2Cl	Phenylmethylamines	226.7789017
Azatadine|C07774	291.1855989	-1	[M+H]+	SEBMTIQKRHYNIT-UHFFFAOYSA-N	C20H22N2	CN1CCC(=C2C3=CC=CC=C3CCC4=C2N=CC=C4)CC1	Benzocycloheptapyridines	171.5113666
Azatadine|C07774	273.1749989	-1	[M+H-H2O]+	SEBMTIQKRHYNIT-UHFFFAOYSA-N	C20H22N2	CN1CCC(=C2C3=CC=CC=C3CCC4=C2N=CC=C4)CC1	Benzocycloheptapyridines	168.0121184
Azatadine|C07774	313.1675989	-1	[M+Na]+	SEBMTIQKRHYNIT-UHFFFAOYSA-N	C20H22N2	CN1CCC(=C2C3=CC=CC=C3CCC4=C2N=CC=C4)CC1	Benzocycloheptapyridines	175.6912309
Azatadine|C07774	308.2121989	-1	[M+NH4]+	SEBMTIQKRHYNIT-UHFFFAOYSA-N	C20H22N2	CN1CCC(=C2C3=CC=CC=C3CCC4=C2N=CC=C4)CC1	Benzocycloheptapyridines	174.7577552
Buclizine|C07777	433.240527	-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	209.2160368
Buclizine|C07777	415.229927	-1	[M+H-H2O]+	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	206.9089863
Buclizine|C07777	455.222527	-1	[M+Na]+	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	211.9446746
Buclizine|C07777	450.267127	-1	[M+NH4]+	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	211.3379453
Cetirizine|C07778	389.1626705	-1	[M+H]+	ZKLPARSLTMPFCP-UHFFFAOYSA-N	C21H25ClN2O3	C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl	Diphenylmethanes	191.1784442
Cetirizine|C07778	371.1520705	-1	[M+H-H2O]+	ZKLPARSLTMPFCP-UHFFFAOYSA-N	C21H25ClN2O3	C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl	Diphenylmethanes	188.5407928
Cetirizine|C07778	411.1446705	-1	[M+Na]+	ZKLPARSLTMPFCP-UHFFFAOYSA-N	C21H25ClN2O3	C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl	Diphenylmethanes	194.30482
Cetirizine|C07778	406.1892705	-1	[M+NH4]+	ZKLPARSLTMPFCP-UHFFFAOYSA-N	C21H25ClN2O3	C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl	Diphenylmethanes	193.608991
Chlorpheniramine maleate|C07780	391.1419351	-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	190.8622951
Chlorpheniramine maleate|C07780	373.1313351	-1	[M+H-H2O]+	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	188.082303
Chlorpheniramine maleate|C07780	413.1239351	-1	[M+Na]+	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	194.1617629
Chlorpheniramine maleate|C07780	408.1685351	-1	[M+NH4]+	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	193.4269774
Diphenhydramine hydrochloride|C07784	292.1462922	-1	[M+H]+	PCHPORCSPXIHLZ-UHFFFAOYSA-N	C17H22ClNO	CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2.Cl	Diphenylmethanes	166.0717984
Diphenhydramine hydrochloride|C07784	274.1356922	-1	[M+H-H2O]+	PCHPORCSPXIHLZ-UHFFFAOYSA-N	C17H22ClNO	CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2.Cl	Diphenylmethanes	162.3735757
Diphenhydramine hydrochloride|C07784	314.1282922	-1	[M+Na]+	PCHPORCSPXIHLZ-UHFFFAOYSA-N	C17H22ClNO	CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2.Cl	Diphenylmethanes	170.4934566
Diphenhydramine hydrochloride|C07784	309.1728922	-1	[M+NH4]+	PCHPORCSPXIHLZ-UHFFFAOYSA-N	C17H22ClNO	CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2.Cl	Diphenylmethanes	169.5055783
Emedastine|C07785	303.2179617	-1	[M+H]+	KBUZBQVCBVDWKX-UHFFFAOYSA-N	C17H26N4O	CCOCCN1C2=CC=CC=C2N=C1N3CCCN(CC3)C	Benzimidazoles	172.4159061
Emedastine|C07785	285.2073617	-1	[M+H-H2O]+	KBUZBQVCBVDWKX-UHFFFAOYSA-N	C17H26N4O	CCOCCN1C2=CC=CC=C2N=C1N3CCCN(CC3)C	Benzimidazoles	169.2279949
Emedastine|C07785	325.1999617	-1	[M+Na]+	KBUZBQVCBVDWKX-UHFFFAOYSA-N	C17H26N4O	CCOCCN1C2=CC=CC=C2N=C1N3CCCN(CC3)C	Benzimidazoles	176.2160577
Emedastine|C07785	320.2445617	-1	[M+NH4]+	KBUZBQVCBVDWKX-UHFFFAOYSA-N	C17H26N4O	CCOCCN1C2=CC=CC=C2N=C1N3CCCN(CC3)C	Benzimidazoles	175.3681472
Olopatadine|C07789	338.1750938	-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	181.4794939
Olopatadine|C07789	320.1644938	-1	[M+H-H2O]+	JBIMVDZLSHOPLA-LSCVHKIXSA-N	C21H23NO3	CN(C)CC/C=C\1/C2=CC=CC=C2COC3=C1C=C(C=C3)CC(=O)O	Dibenzoxepines	178.3678092
Olopatadine|C07789	360.1570938	-1	[M+Na]+	JBIMVDZLSHOPLA-LSCVHKIXSA-N	C21H23NO3	CN(C)CC/C=C\1/C2=CC=CC=C2COC3=C1C=C(C=C3)CC(=O)O	Dibenzoxepines	185.1855385
Olopatadine|C07789	355.2016938	-1	[M+NH4]+	JBIMVDZLSHOPLA-LSCVHKIXSA-N	C21H23NO3	CN(C)CC/C=C\1/C2=CC=CC=C2COC3=C1C=C(C=C3)CC(=O)O	Dibenzoxepines	184.358941
Phenindamine|C07790	262.1590498	-1	[M+H]+	ISFHAYSTHMVOJR-UHFFFAOYSA-N	C19H19N	CN1CCC2=C(C1)C(C3=CC=CC=C23)C4=CC=CC=C4	Indenes and isoindenes	161.5994946
Phenindamine|C07790	244.1484498	-1	[M+H-H2O]+	ISFHAYSTHMVOJR-UHFFFAOYSA-N	C19H19N	CN1CCC2=C(C1)C(C3=CC=CC=C23)C4=CC=CC=C4	Indenes and isoindenes	157.754339
Phenindamine|C07790	284.1410498	-1	[M+Na]+	ISFHAYSTHMVOJR-UHFFFAOYSA-N	C19H19N	CN1CCC2=C(C1)C(C3=CC=CC=C23)C4=CC=CC=C4	Indenes and isoindenes	166.2022448
Phenindamine|C07790	279.1856498	-1	[M+NH4]+	ISFHAYSTHMVOJR-UHFFFAOYSA-N	C19H19N	CN1CCC2=C(C1)C(C3=CC=CC=C23)C4=CC=CC=C4	Indenes and isoindenes	165.1733794
Naratriptan|C07792	336.1740482	-1	[M+H]+	AMKVXSZCKVJAGH-UHFFFAOYSA-N	C17H25N3O2S	CNS(=O)(=O)CCC1=CC2=C(C=C1)NC=C2C3CCN(CC3)C	3-alkylindoles	180.0326502
Naratriptan|C07792	318.1634482	-1	[M+H-H2O]+	AMKVXSZCKVJAGH-UHFFFAOYSA-N	C17H25N3O2S	CNS(=O)(=O)CCC1=CC2=C(C=C1)NC=C2C3CCN(CC3)C	3-alkylindoles	177.0012229
Naratriptan|C07792	358.1560482	-1	[M+Na]+	AMKVXSZCKVJAGH-UHFFFAOYSA-N	C17H25N3O2S	CNS(=O)(=O)CCC1=CC2=C(C=C1)NC=C2C3CCN(CC3)C	3-alkylindoles	183.6405217
Naratriptan|C07792	353.2006482	-1	[M+NH4]+	AMKVXSZCKVJAGH-UHFFFAOYSA-N	C17H25N3O2S	CNS(=O)(=O)CCC1=CC2=C(C=C1)NC=C2C3CCN(CC3)C	3-alkylindoles	182.836075
Dihydroergotamine|C07798	584.2867696	-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	234.9810568
Dihydroergotamine|C07798	566.2761696	-1	[M+H-H2O]+	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	233.95944
Dihydroergotamine|C07798	606.2687696	-1	[M+Na]+	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	236.1467016
Dihydroergotamine|C07798	601.3133696	-1	[M+NH4]+	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	235.8917195
Formoterol|C07805	345.1809074	-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	186.5809816
Formoterol|C07805	327.1703074	-1	[M+H-H2O]+	BPZSYCZIITTYBL-UHFFFAOYSA-N	C19H24N2O4	CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)NC=O)O	Amphetamines and derivatives	183.6191077
Formoterol|C07805	367.1629074	-1	[M+Na]+	BPZSYCZIITTYBL-UHFFFAOYSA-N	C19H24N2O4	CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)NC=O)O	Amphetamines and derivatives	190.1030983
Formoterol|C07805	362.2075074	-1	[M+NH4]+	BPZSYCZIITTYBL-UHFFFAOYSA-N	C19H24N2O4	CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)NC=O)O	Amphetamines and derivatives	189.3180644
Pirbuterol|C07807	241.1546927	-1	[M+H]+	VQDBNKDJNJQRDG-UHFFFAOYSA-N	C12H20N2O3	CC(C)(C)NCC(C1=NC(=C(C=C1)O)CO)O	Hydroxypyridines	155.067482
Pirbuterol|C07807	223.1440927	-1	[M+H-H2O]+	VQDBNKDJNJQRDG-UHFFFAOYSA-N	C12H20N2O3	CC(C)(C)NCC(C1=NC(=C(C=C1)O)CO)O	Hydroxypyridines	151.4242766
Pirbuterol|C07807	263.1366927	-1	[M+Na]+	VQDBNKDJNJQRDG-UHFFFAOYSA-N	C12H20N2O3	CC(C)(C)NCC(C1=NC(=C(C=C1)O)CO)O	Hydroxypyridines	159.4244478
Pirbuterol|C07807	258.1812927	-1	[M+NH4]+	VQDBNKDJNJQRDG-UHFFFAOYSA-N	C12H20N2O3	CC(C)(C)NCC(C1=NC(=C(C=C1)O)CO)O	Hydroxypyridines	158.4509205
Flavoxate|C07809	392.1856585	-1	[M+H]+	SPIUTQOUKAMGCX-UHFFFAOYSA-N	C24H25NO4	CC1=C(OC2=C(C1=O)C=CC=C2C(=O)OCCN3CCCCC3)C4=CC=CC=C4	Flavones	195.6615378
Flavoxate|C07809	374.1750585	-1	[M+H-H2O]+	SPIUTQOUKAMGCX-UHFFFAOYSA-N	C24H25NO4	CC1=C(OC2=C(C1=O)C=CC=C2C(=O)OCCN3CCCCC3)C4=CC=CC=C4	Flavones	192.8607972
Flavoxate|C07809	414.1676585	-1	[M+Na]+	SPIUTQOUKAMGCX-UHFFFAOYSA-N	C24H25NO4	CC1=C(OC2=C(C1=O)C=CC=C2C(=O)OCCN3CCCCC3)C4=CC=CC=C4	Flavones	198.9874614
Flavoxate|C07809	409.2122585	-1	[M+NH4]+	SPIUTQOUKAMGCX-UHFFFAOYSA-N	C24H25NO4	CC1=C(OC2=C(C1=O)C=CC=C2C(=O)OCCN3CCCCC3)C4=CC=CC=C4	Flavones	198.2466035
Hexocyclium|C07811	318.2665889	-1	[M+H]+	ZRYHPQCHHOKSMD-UHFFFAOYSA-N	C20H33N2O	C[N+]1(CCN(CC1)CC(C2CCCCC2)(C3=CC=CC=C3)O)C	Aralkylamines	177.5355001
Hexocyclium|C07811	300.2559889	-1	[M+H-H2O]+	ZRYHPQCHHOKSMD-UHFFFAOYSA-N	C20H33N2O	C[N+]1(CCN(CC1)CC(C2CCCCC2)(C3=CC=CC=C3)O)C	Aralkylamines	174.5241842
Hexocyclium|C07811	340.2485889	-1	[M+Na]+	ZRYHPQCHHOKSMD-UHFFFAOYSA-N	C20H33N2O	C[N+]1(CCN(CC1)CC(C2CCCCC2)(C3=CC=CC=C3)O)C	Aralkylamines	181.1224528
Hexocyclium|C07811	335.2931889	-1	[M+NH4]+	ZRYHPQCHHOKSMD-UHFFFAOYSA-N	C20H33N2O	C[N+]1(CCN(CC1)CC(C2CCCCC2)(C3=CC=CC=C3)O)C	Aralkylamines	180.3223746
Beclomethasone dipropionate|C07813	521.2300815	-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	218.2514706
Beclomethasone dipropionate|C07813	503.2194815	-1	[M+H-H2O]+	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	216.7511333
Beclomethasone dipropionate|C07813	543.2120815	-1	[M+Na]+	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	220.0015065
Beclomethasone dipropionate|C07813	538.2566815	-1	[M+NH4]+	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	219.6147871
Homatropine|C07814	276.1594437	-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	169.1245264
Homatropine|C07814	258.1488437	-1	[M+H-H2O]+	ZTVIKZXZYLEVOL-DGKWVBSXSA-N	C16H21NO3	CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(C3=CC=CC=C3)O	Tropane alkaloids	165.7166123
Homatropine|C07814	298.1414437	-1	[M+Na]+	ZTVIKZXZYLEVOL-DGKWVBSXSA-N	C16H21NO3	CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(C3=CC=CC=C3)O	Tropane alkaloids	173.1922038
Homatropine|C07814	293.1860437	-1	[M+NH4]+	ZTVIKZXZYLEVOL-DGKWVBSXSA-N	C16H21NO3	CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(C3=CC=CC=C3)O	Tropane alkaloids	172.2840865
Fluticasone|C07815	445.1655152	-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	200.3261779
Fluticasone|C07815	427.1549152	-1	[M+H-H2O]+	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	198.2371673
Fluticasone|C07815	467.1475152	-1	[M+Na]+	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	202.7866038
Fluticasone|C07815	462.1921152	-1	[M+NH4]+	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	202.240533
Mometasone|C07816	427.143765	-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	196.6381895
Mometasone|C07816	409.133165	-1	[M+H-H2O]+	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	194.3773851
Mometasone|C07816	449.125765	-1	[M+Na]+	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	199.3087112
Mometasone|C07816	444.170365	-1	[M+NH4]+	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	198.7152427
Mometasone furoate|C07817	521.1492443	-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	216.0011564
Mometasone furoate|C07817	503.1386443	-1	[M+H-H2O]+	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	214.3161625
Mometasone furoate|C07817	543.1312443	-1	[M+Na]+	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	217.9721549
Mometasone furoate|C07817	538.1758443	-1	[M+NH4]+	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	217.5360504
Mepenzolate|C07818	341.1985689	-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	181.8319553
Mepenzolate|C07818	323.1879689	-1	[M+H-H2O]+	GKNPSSNBBWDAGH-UHFFFAOYSA-N	C21H26NO3	C[N+]1(CCCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C	Diphenylmethanes	178.8007172
Mepenzolate|C07818	363.1805689	-1	[M+Na]+	GKNPSSNBBWDAGH-UHFFFAOYSA-N	C21H26NO3	C[N+]1(CCCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C	Diphenylmethanes	185.4410491
Mepenzolate|C07818	358.2251689	-1	[M+NH4]+	GKNPSSNBBWDAGH-UHFFFAOYSA-N	C21H26NO3	C[N+]1(CCCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C	Diphenylmethanes	184.636187
Dyphylline|C07819	255.108805	-1	[M+H]+	KSCFJBIXMNOVSH-UHFFFAOYSA-N	C10H14N4O4	CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CO)O	Xanthines	155.6658277
Dyphylline|C07819	237.098205	-1	[M+H-H2O]+	KSCFJBIXMNOVSH-UHFFFAOYSA-N	C10H14N4O4	CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CO)O	Xanthines	152.1488815
Dyphylline|C07819	277.090805	-1	[M+Na]+	KSCFJBIXMNOVSH-UHFFFAOYSA-N	C10H14N4O4	CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CO)O	Xanthines	159.867264
Dyphylline|C07819	272.135405	-1	[M+NH4]+	KSCFJBIXMNOVSH-UHFFFAOYSA-N	C10H14N4O4	CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CO)O	Xanthines	158.9289317
Flumazenil|C07825	304.1092196	-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	168.6663495
Flumazenil|C07825	286.0986196	-1	[M+H-H2O]+	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	165.344385
Flumazenil|C07825	326.0912196	-1	[M+Na]+	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	172.6281763
Flumazenil|C07825	321.1358196	-1	[M+NH4]+	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	171.7440081
Aprobarbital|C07826	211.1077424	-1	[M+H]+	UORJNBVJVRLXMQ-UHFFFAOYSA-N	C10H14N2O3	CC(C)C1(C(=O)NC(=O)NC1=O)CC=C	Barbituric acid derivatives	146.3977108
Aprobarbital|C07826	193.0971424	-1	[M+H-H2O]+	UORJNBVJVRLXMQ-UHFFFAOYSA-N	C10H14N2O3	CC(C)C1(C(=O)NC(=O)NC1=O)CC=C	Barbituric acid derivatives	142.4539383
Aprobarbital|C07826	233.0897424	-1	[M+Na]+	UORJNBVJVRLXMQ-UHFFFAOYSA-N	C10H14N2O3	CC(C)C1(C(=O)NC(=O)NC1=O)CC=C	Barbituric acid derivatives	151.122441
Aprobarbital|C07826	228.1343424	-1	[M+NH4]+	UORJNBVJVRLXMQ-UHFFFAOYSA-N	C10H14N2O3	CC(C)C1(C(=O)NC(=O)NC1=O)CC=C	Barbituric acid derivatives	150.0659286
Butabarbital|C07827	213.1233925	-1	[M+H]+	ZRIHAIZYIMGOAB-UHFFFAOYSA-N	C10H16N2O3	CCC(C)C1(C(=O)NC(=O)NC1=O)CC	Barbituric acid derivatives	147.383506
Butabarbital|C07827	195.1127925	-1	[M+H-H2O]+	ZRIHAIZYIMGOAB-UHFFFAOYSA-N	C10H16N2O3	CCC(C)C1(C(=O)NC(=O)NC1=O)CC	Barbituric acid derivatives	143.463607
Butabarbital|C07827	235.1053925	-1	[M+Na]+	ZRIHAIZYIMGOAB-UHFFFAOYSA-N	C10H16N2O3	CCC(C)C1(C(=O)NC(=O)NC1=O)CC	Barbituric acid derivatives	152.0791385
Butabarbital|C07827	230.1499925	-1	[M+NH4]+	ZRIHAIZYIMGOAB-UHFFFAOYSA-N	C10H16N2O3	CCC(C)C1(C(=O)NC(=O)NC1=O)CC	Barbituric acid derivatives	151.0291811
Mephobarbital|C07829	247.1077424	-1	[M+H]+	ALARQZQTBTVLJV-UHFFFAOYSA-N	C13H14N2O3	CCC1(C(=O)NC(=O)N(C1=O)C)C2=CC=CC=C2	Barbituric acid derivatives	155.3811218
Mephobarbital|C07829	229.0971424	-1	[M+H-H2O]+	ALARQZQTBTVLJV-UHFFFAOYSA-N	C13H14N2O3	CCC1(C(=O)NC(=O)N(C1=O)C)C2=CC=CC=C2	Barbituric acid derivatives	151.4656555
Mephobarbital|C07829	269.0897424	-1	[M+Na]+	ALARQZQTBTVLJV-UHFFFAOYSA-N	C13H14N2O3	CCC1(C(=O)NC(=O)N(C1=O)C)C2=CC=CC=C2	Barbituric acid derivatives	160.0691128
Mephobarbital|C07829	264.1343424	-1	[M+NH4]+	ALARQZQTBTVLJV-UHFFFAOYSA-N	C13H14N2O3	CCC1(C(=O)NC(=O)N(C1=O)C)C2=CC=CC=C2	Barbituric acid derivatives	159.0210894
Ethinamate|C07832	168.1019288	-1	[M+H]+	GXRZIMHKGDIBEW-UHFFFAOYSA-N	C9H13NO2	C#CC1(CCCCC1)OC(=O)N	Ynones	137.4896428
Ethinamate|C07832	150.0913288	-1	[M+H-H2O]+	GXRZIMHKGDIBEW-UHFFFAOYSA-N	C9H13NO2	C#CC1(CCCCC1)OC(=O)N	Ynones	133.1884535
Ethinamate|C07832	190.0839288	-1	[M+Na]+	GXRZIMHKGDIBEW-UHFFFAOYSA-N	C9H13NO2	C#CC1(CCCCC1)OC(=O)N	Ynones	142.652943
Ethinamate|C07832	185.1285288	-1	[M+NH4]+	GXRZIMHKGDIBEW-UHFFFAOYSA-N	C9H13NO2	C#CC1(CCCCC1)OC(=O)N	Ynones	141.4973495
Ethchlorvynol|C07833	145.0414927	-1	[M+H]+	ZEHYJZXQEQOSON-AATRIKPKSA-N	C7H9ClO	CCC(/C=C/Cl)(C#C)O	Ynones	133.4020462
Ethchlorvynol|C07833	127.0308927	-1	[M+H-H2O]+	ZEHYJZXQEQOSON-AATRIKPKSA-N	C7H9ClO	CCC(/C=C/Cl)(C#C)O	Ynones	129.2372675
Ethchlorvynol|C07833	167.0234927	-1	[M+Na]+	ZEHYJZXQEQOSON-AATRIKPKSA-N	C7H9ClO	CCC(/C=C/Cl)(C#C)O	Ynones	138.4033271
Ethchlorvynol|C07833	162.0680927	-1	[M+NH4]+	ZEHYJZXQEQOSON-AATRIKPKSA-N	C7H9ClO	CCC(/C=C/Cl)(C#C)O	Ynones	137.2838276
Paraldehyde|C07834	133.0859443	-1	[M+H]+	SQYNKIJPMDEDEG-UHFFFAOYSA-N	C6H12O3	CC1OC(OC(O1)C)C	Trioxanes	129.7194565
Paraldehyde|C07834	115.0753443	-1	[M+H-H2O]+	SQYNKIJPMDEDEG-UHFFFAOYSA-N	C6H12O3	CC1OC(OC(O1)C)C	Trioxanes	125.0958566
Paraldehyde|C07834	155.0679443	-1	[M+Na]+	SQYNKIJPMDEDEG-UHFFFAOYSA-N	C6H12O3	CC1OC(OC(O1)C)C	Trioxanes	135.2788566
Paraldehyde|C07834	150.1125443	-1	[M+NH4]+	SQYNKIJPMDEDEG-UHFFFAOYSA-N	C6H12O3	CC1OC(OC(O1)C)C	Trioxanes	134.0337305
D-glycero-beta-D-manno-Heptose 7-phosphate|C07836	291.0475834	-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	163.3053505
D-glycero-beta-D-manno-Heptose 7-phosphate|C07836	273.0369834	-1	[M+H-H2O]+	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	159.9252466
D-glycero-beta-D-manno-Heptose 7-phosphate|C07836	313.0295834	-1	[M+Na]+	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	167.3380309
D-glycero-beta-D-manno-Heptose 7-phosphate|C07836	308.0741834	-1	[M+NH4]+	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	166.4379028
Fomepizole|C07837	83.06039824	-1	[M+H]+	RIKMMFOAQPJVMX-UHFFFAOYSA-N	C4H6N2	CC1=CNN=C1	Pyrazoles	115.7445476
Fomepizole|C07837	65.04979824	-1	[M+H-H2O]+	RIKMMFOAQPJVMX-UHFFFAOYSA-N	C4H6N2	CC1=CNN=C1	Pyrazoles	110.5143895
Fomepizole|C07837	105.0423982	-1	[M+Na]+	RIKMMFOAQPJVMX-UHFFFAOYSA-N	C4H6N2	CC1=CNN=C1	Pyrazoles	122.0501221
Fomepizole|C07837	100.0869982	-1	[M+NH4]+	RIKMMFOAQPJVMX-UHFFFAOYSA-N	C4H6N2	CC1=CNN=C1	Pyrazoles	120.6362382
D-glycero-beta-D-manno-Heptose 1-phosphate|C07838	291.0475834	-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	163.3412215
D-glycero-beta-D-manno-Heptose 1-phosphate|C07838	273.0369834	-1	[M+H-H2O]+	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	159.9406559
D-glycero-beta-D-manno-Heptose 1-phosphate|C07838	313.0295834	-1	[M+Na]+	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	167.3988377
D-glycero-beta-D-manno-Heptose 1-phosphate|C07838	308.0741834	-1	[M+NH4]+	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	166.4930923
Ethotoin|C07839	205.0971777	-1	[M+H]+	SZQIFWWUIBRPBZ-UHFFFAOYSA-N	C11H12N2O2	CCN1C(=O)C(NC1=O)C2=CC=CC=C2	Phenylhydantoins	145.5477289
Ethotoin|C07839	187.0865777	-1	[M+H-H2O]+	SZQIFWWUIBRPBZ-UHFFFAOYSA-N	C11H12N2O2	CCN1C(=O)C(NC1=O)C2=CC=CC=C2	Phenylhydantoins	141.3290829
Ethotoin|C07839	227.0791777	-1	[M+Na]+	SZQIFWWUIBRPBZ-UHFFFAOYSA-N	C11H12N2O2	CCN1C(=O)C(NC1=O)C2=CC=CC=C2	Phenylhydantoins	150.6074856
Ethotoin|C07839	222.1237777	-1	[M+NH4]+	SZQIFWWUIBRPBZ-UHFFFAOYSA-N	C11H12N2O2	CCN1C(=O)C(NC1=O)C2=CC=CC=C2	Phenylhydantoins	149.4754981
Fosphenytoin|C07840	363.074073	-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	181.5407663
Fosphenytoin|C07840	345.063473	-1	[M+H-H2O]+	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	178.4264686
Fosphenytoin|C07840	385.056073	-1	[M+Na]+	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	185.2469437
Fosphenytoin|C07840	380.100673	-1	[M+NH4]+	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	184.4206083
Levetiracetam|C07841	171.1128278	-1	[M+H]+	HPHUVLMMVZITSG-LURJTMIESA-N	C8H14N2O2	CC[C@@H](C(=O)N)N1CCCC1=O	Alpha amino acids and derivatives	137.8445832
Levetiracetam|C07841	153.1022278	-1	[M+H-H2O]+	HPHUVLMMVZITSG-LURJTMIESA-N	C8H14N2O2	CC[C@@H](C(=O)N)N1CCCC1=O	Alpha amino acids and derivatives	133.7150385
Levetiracetam|C07841	193.0948278	-1	[M+Na]+	HPHUVLMMVZITSG-LURJTMIESA-N	C8H14N2O2	CC[C@@H](C(=O)N)N1CCCC1=O	Alpha amino acids and derivatives	142.7982471
Levetiracetam|C07841	188.1394278	-1	[M+NH4]+	HPHUVLMMVZITSG-LURJTMIESA-N	C8H14N2O2	CC[C@@H](C(=O)N)N1CCCC1=O	Alpha amino acids and derivatives	141.6899222
Ketamine hydrochloride|C07843	274.0760197	-1	[M+H]+	VCMGMSHEPQENPE-UHFFFAOYSA-N	C13H17Cl2NO	CNC1(CCCCC1=O)C2=CC=CC=C2Cl.Cl	Chlorobenzenes	159.1256086
Ketamine hydrochloride|C07843	256.0654197	-1	[M+H-H2O]+	VCMGMSHEPQENPE-UHFFFAOYSA-N	C13H17Cl2NO	CNC1(CCCCC1=O)C2=CC=CC=C2Cl.Cl	Chlorobenzenes	155.3348742
Ketamine hydrochloride|C07843	296.0580197	-1	[M+Na]+	VCMGMSHEPQENPE-UHFFFAOYSA-N	C13H17Cl2NO	CNC1(CCCCC1=O)C2=CC=CC=C2Cl.Cl	Chlorobenzenes	163.6598359
Ketamine hydrochloride|C07843	291.1026197	-1	[M+NH4]+	VCMGMSHEPQENPE-UHFFFAOYSA-N	C13H17Cl2NO	CNC1(CCCCC1=O)C2=CC=CC=C2Cl.Cl	Chlorobenzenes	162.6466176
Methohexital|C07844	263.1390426	-1	[M+H]+	NZXKDOXHBHYTKP-UHFFFAOYSA-N	C14H18N2O3	CCC#CC(C)C1(C(=O)NC(=O)N(C1=O)C)CC=C	Barbituric acid derivatives	161.669795
Methohexital|C07844	245.1284426	-1	[M+H-H2O]+	NZXKDOXHBHYTKP-UHFFFAOYSA-N	C14H18N2O3	CCC#CC(C)C1(C(=O)NC(=O)N(C1=O)C)CC=C	Barbituric acid derivatives	158.0712832
Methohexital|C07844	285.1210426	-1	[M+Na]+	NZXKDOXHBHYTKP-UHFFFAOYSA-N	C14H18N2O3	CCC#CC(C)C1(C(=O)NC(=O)N(C1=O)C)CC=C	Barbituric acid derivatives	165.9727211
Methohexital|C07844	280.1656426	-1	[M+NH4]+	NZXKDOXHBHYTKP-UHFFFAOYSA-N	C14H18N2O3	CCC#CC(C)C1(C(=O)NC(=O)N(C1=O)C)CC=C	Barbituric acid derivatives	165.0113242
Thiamylal|C07846	255.116199	-1	[M+H]+	XLOMZPUITCYLMJ-UHFFFAOYSA-N	C12H18N2O2S	CCCC(C)C1(C(=O)NC(=S)NC1=O)CC=C	Thiobarbituric acid derivatives	158.0498618
Thiamylal|C07846	237.105599	-1	[M+H-H2O]+	XLOMZPUITCYLMJ-UHFFFAOYSA-N	C12H18N2O2S	CCCC(C)C1(C(=O)NC(=S)NC1=O)CC=C	Thiobarbituric acid derivatives	154.4440107
Thiamylal|C07846	277.098199	-1	[M+Na]+	XLOMZPUITCYLMJ-UHFFFAOYSA-N	C12H18N2O2S	CCCC(C)C1(C(=O)NC(=S)NC1=O)CC=C	Thiobarbituric acid derivatives	162.3611183
Thiamylal|C07846	272.142799	-1	[M+NH4]+	XLOMZPUITCYLMJ-UHFFFAOYSA-N	C12H18N2O2S	CCCC(C)C1(C(=O)NC(=S)NC1=O)CC=C	Thiobarbituric acid derivatives	161.3979046
Methantheline|C07849	341.1985689	-1	[M+H]+	GZHFODJQISUKAY-UHFFFAOYSA-N	C21H26NO3	CC[N+](C)(CC)CCOC(=O)C1C2=CC=CC=C2OC3=CC=CC=C13	Xanthenes	180.8103503
Methantheline|C07849	323.1879689	-1	[M+H-H2O]+	GZHFODJQISUKAY-UHFFFAOYSA-N	C21H26NO3	CC[N+](C)(CC)CCOC(=O)C1C2=CC=CC=C2OC3=CC=CC=C13	Xanthenes	177.867614
Methantheline|C07849	363.1805689	-1	[M+Na]+	GZHFODJQISUKAY-UHFFFAOYSA-N	C21H26NO3	CC[N+](C)(CC)CCOC(=O)C1C2=CC=CC=C2OC3=CC=CC=C13	Xanthenes	184.3126149
Methantheline|C07849	358.2251689	-1	[M+NH4]+	GZHFODJQISUKAY-UHFFFAOYSA-N	C21H26NO3	CC[N+](C)(CC)CCOC(=O)C1C2=CC=CC=C2OC3=CC=CC=C13	Xanthenes	183.5317194
Oxyphencyclimine|C07851	345.217293	-1	[M+H]+	DUDKAZCAISNGQN-UHFFFAOYSA-N	C20H28N2O3	CN1CCCN=C1COC(=O)C(C2CCCCC2)(C3=CC=CC=C3)O	Hydropyrimidines	183.3087975
Oxyphencyclimine|C07851	327.206693	-1	[M+H-H2O]+	DUDKAZCAISNGQN-UHFFFAOYSA-N	C20H28N2O3	CN1CCCN=C1COC(=O)C(C2CCCCC2)(C3=CC=CC=C3)O	Hydropyrimidines	180.276165
Oxyphencyclimine|C07851	367.199293	-1	[M+Na]+	DUDKAZCAISNGQN-UHFFFAOYSA-N	C20H28N2O3	CN1CCCN=C1COC(=O)C(C2CCCCC2)(C3=CC=CC=C3)O	Hydropyrimidines	186.9182161
Oxyphencyclimine|C07851	362.243893	-1	[M+NH4]+	DUDKAZCAISNGQN-UHFFFAOYSA-N	C20H28N2O3	CN1CCCN=C1COC(=O)C(C2CCCCC2)(C3=CC=CC=C3)O	Hydropyrimidines	186.1134128
Propiverine|C07852	368.222044	-1	[M+H]+	QPCVHQBVMYCJOM-UHFFFAOYSA-N	C23H29NO3	CCCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OC3CCN(CC3)C	Diphenylmethanes	189.9811649
Propiverine|C07852	350.211444	-1	[M+H-H2O]+	QPCVHQBVMYCJOM-UHFFFAOYSA-N	C23H29NO3	CCCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OC3CCN(CC3)C	Diphenylmethanes	187.0646618
Propiverine|C07852	390.204044	-1	[M+Na]+	QPCVHQBVMYCJOM-UHFFFAOYSA-N	C23H29NO3	CCCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OC3CCN(CC3)C	Diphenylmethanes	193.4495245
Propiverine|C07852	385.248644	-1	[M+NH4]+	QPCVHQBVMYCJOM-UHFFFAOYSA-N	C23H29NO3	CCCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OC3CCN(CC3)C	Diphenylmethanes	192.676451
Clidinium|C07853	353.1985689	-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	184.389059
Clidinium|C07853	335.1879689	-1	[M+H-H2O]+	HOOSGZJRQIVJSZ-UHFFFAOYSA-N	C22H26NO3	C[N+]12CCC(CC1)C(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O	Diphenylmethanes	181.5057153
Clidinium|C07853	375.1805689	-1	[M+Na]+	HOOSGZJRQIVJSZ-UHFFFAOYSA-N	C22H26NO3	C[N+]12CCC(CC1)C(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O	Diphenylmethanes	187.817266
Clidinium|C07853	370.2251689	-1	[M+NH4]+	HOOSGZJRQIVJSZ-UHFFFAOYSA-N	C22H26NO3	C[N+]12CCC(CC1)C(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O	Diphenylmethanes	187.0532142
Tridihexethyl|C07861	319.2869901	-1	[M+H]+	NPRHVSBSZMAEIN-UHFFFAOYSA-N	C21H36NO	CC[N+](CC)(CC)CCC(C1CCCCC1)(C2=CC=CC=C2)O	Aralkylamines	178.2234315
Tridihexethyl|C07861	301.2763901	-1	[M+H-H2O]+	NPRHVSBSZMAEIN-UHFFFAOYSA-N	C21H36NO	CC[N+](CC)(CC)CCC(C1CCCCC1)(C2=CC=CC=C2)O	Aralkylamines	175.3353672
Tridihexethyl|C07861	341.2689901	-1	[M+Na]+	NPRHVSBSZMAEIN-UHFFFAOYSA-N	C21H36NO	CC[N+](CC)(CC)CCC(C1CCCCC1)(C2=CC=CC=C2)O	Aralkylamines	181.6625673
Tridihexethyl|C07861	336.3135901	-1	[M+NH4]+	NPRHVSBSZMAEIN-UHFFFAOYSA-N	C21H36NO	CC[N+](CC)(CC)CCC(C1CCCCC1)(C2=CC=CC=C2)O	Aralkylamines	180.895558
Tridihexethyl iodide|C07862	446.1914631	-1	[M+H]+	VFEDLMLHAGASHB-UHFFFAOYSA-M	C21H36INO	CC[N+](CC)(CC)CCC(C1CCCCC1)(C2=CC=CC=C2)O.[I-]	Aralkylamines	203.1145046
Tridihexethyl iodide|C07862	428.1808631	-1	[M+H-H2O]+	VFEDLMLHAGASHB-UHFFFAOYSA-M	C21H36INO	CC[N+](CC)(CC)CCC(C1CCCCC1)(C2=CC=CC=C2)O.[I-]	Aralkylamines	200.9237228
Tridihexethyl iodide|C07862	468.1734631	-1	[M+Na]+	VFEDLMLHAGASHB-UHFFFAOYSA-M	C21H36INO	CC[N+](CC)(CC)CCC(C1CCCCC1)(C2=CC=CC=C2)O.[I-]	Aralkylamines	205.7022897
Tridihexethyl iodide|C07862	463.2180631	-1	[M+NH4]+	VFEDLMLHAGASHB-UHFFFAOYSA-M	C21H36INO	CC[N+](CC)(CC)CCC(C1CCCCC1)(C2=CC=CC=C2)O.[I-]	Aralkylamines	205.1272087
Rabeprazole|C07864	360.1376627	-1	[M+H]+	YREYEVIYCVEVJK-UHFFFAOYSA-N	C18H21N3O3S	CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2)OCCCOC	Sulfinylbenzimidazoles	184.9168849
Rabeprazole|C07864	342.1270627	-1	[M+H-H2O]+	YREYEVIYCVEVJK-UHFFFAOYSA-N	C18H21N3O3S	CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2)OCCCOC	Sulfinylbenzimidazoles	182.0816619
Rabeprazole|C07864	382.1196627	-1	[M+Na]+	YREYEVIYCVEVJK-UHFFFAOYSA-N	C18H21N3O3S	CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2)OCCCOC	Sulfinylbenzimidazoles	188.284419
Rabeprazole|C07864	377.1642627	-1	[M+NH4]+	YREYEVIYCVEVJK-UHFFFAOYSA-N	C18H21N3O3S	CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2)OCCCOC	Sulfinylbenzimidazoles	187.5342296
Rabeprazole sodium|C07865	382.1196069	-1	[M+H]+	KRCQSTCYZUOBHN-UHFFFAOYSA-N	C18H20N3NaO3S	CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3[N-]2)OCCCOC.[Na+]	NA	199.2636953
Rabeprazole sodium|C07865	364.1090069	-1	[M+H-H2O]+	KRCQSTCYZUOBHN-UHFFFAOYSA-N	C18H20N3NaO3S	CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3[N-]2)OCCCOC.[Na+]	NA	196.6895493
Rabeprazole sodium|C07865	404.1016069	-1	[M+Na]+	KRCQSTCYZUOBHN-UHFFFAOYSA-N	C18H20N3NaO3S	CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3[N-]2)OCCCOC.[Na+]	NA	202.313826
Rabeprazole sodium|C07865	399.1462069	-1	[M+NH4]+	KRCQSTCYZUOBHN-UHFFFAOYSA-N	C18H20N3NaO3S	CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3[N-]2)OCCCOC.[Na+]	NA	201.6350634
Dolasetron|C07866	325.1546927	-1	[M+H]+	UKTAZPQNNNJVKR-UHFFFAOYSA-N	C19H20N2O3	C1C2CC3CC(CC1N3CC2=O)OC(=O)C4=CNC5=CC=CC=C54	Indolecarboxylic acids and derivatives	179.0360049
Dolasetron|C07866	307.1440927	-1	[M+H-H2O]+	UKTAZPQNNNJVKR-UHFFFAOYSA-N	C19H20N2O3	C1C2CC3CC(CC1N3CC2=O)OC(=O)C4=CNC5=CC=CC=C54	Indolecarboxylic acids and derivatives	176.0925395
Dolasetron|C07866	347.1366927	-1	[M+Na]+	UKTAZPQNNNJVKR-UHFFFAOYSA-N	C19H20N2O3	C1C2CC3CC(CC1N3CC2=O)OC(=O)C4=CNC5=CC=CC=C54	Indolecarboxylic acids and derivatives	182.536608
Dolasetron|C07866	342.1812927	-1	[M+NH4]+	UKTAZPQNNNJVKR-UHFFFAOYSA-N	C19H20N2O3	C1C2CC3CC(CC1N3CC2=O)OC(=O)C4=CNC5=CC=CC=C54	Indolecarboxylic acids and derivatives	181.7563339
Metoclopramide|C07868	300.1473548	-1	[M+H]+	TTWJBBZEZQICBI-UHFFFAOYSA-N	C14H22ClN3O2	CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Cl	Aminophenyl ethers	169.0494114
Metoclopramide|C07868	282.1367548	-1	[M+H-H2O]+	TTWJBBZEZQICBI-UHFFFAOYSA-N	C14H22ClN3O2	CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Cl	Aminophenyl ethers	165.9154666
Metoclopramide|C07868	322.1293548	-1	[M+Na]+	TTWJBBZEZQICBI-UHFFFAOYSA-N	C14H22ClN3O2	CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Cl	Aminophenyl ethers	172.7837596
Metoclopramide|C07868	317.1739548	-1	[M+NH4]+	TTWJBBZEZQICBI-UHFFFAOYSA-N	C14H22ClN3O2	CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Cl	Aminophenyl ethers	171.9506764
Bismuth subsalicylate|C07870	364.0143074	-1	[M+H]+	QBWLKDFBINPHFT-UHFFFAOYSA-L	C7H6BiO4	C1=CC=C2C(=C1)C(=O)O[Bi]O2.O	NA	169.7582519
Bismuth subsalicylate|C07870	346.0037074	-1	[M+H-H2O]+	QBWLKDFBINPHFT-UHFFFAOYSA-L	C7H6BiO4	C1=CC=C2C(=C1)C(=O)O[Bi]O2.O	NA	166.0310085
Bismuth subsalicylate|C07870	385.9963074	-1	[M+Na]+	QBWLKDFBINPHFT-UHFFFAOYSA-L	C7H6BiO4	C1=CC=C2C(=C1)C(=O)O[Bi]O2.O	NA	174.2092466
Bismuth subsalicylate|C07870	381.0409074	-1	[M+NH4]+	QBWLKDFBINPHFT-UHFFFAOYSA-L	C7H6BiO4	C1=CC=C2C(=C1)C(=O)O[Bi]O2.O	NA	173.2153347
Difenoxin|C07871	425.2223784	-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	205.4339315
Difenoxin|C07871	407.2117784	-1	[M+H-H2O]+	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	203.1329472
Difenoxin|C07871	447.2043784	-1	[M+Na]+	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	208.1507311
Difenoxin|C07871	442.2489784	-1	[M+NH4]+	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	207.5470965
Diphenoxylate|C07872	453.2536785	-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	213.4240111
Diphenoxylate|C07872	435.2430785	-1	[M+H-H2O]+	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	211.2787955
Diphenoxylate|C07872	475.2356785	-1	[M+Na]+	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	215.9521889
Diphenoxylate|C07872	470.2802785	-1	[M+NH4]+	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	215.3909268
1,4-Bis(2-ethylhexyl) sulfosuccinate|C07874	423.2411249	-1	[M+H]+	HNSDLXPSAYFUHK-UHFFFAOYSA-N	C20H38O7S	CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O	Fatty acid esters	207.8014116
1,4-Bis(2-ethylhexyl) sulfosuccinate|C07874	405.2305249	-1	[M+H-H2O]+	HNSDLXPSAYFUHK-UHFFFAOYSA-N	C20H38O7S	CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O	Fatty acid esters	205.994128
1,4-Bis(2-ethylhexyl) sulfosuccinate|C07874	445.2231249	-1	[M+Na]+	HNSDLXPSAYFUHK-UHFFFAOYSA-N	C20H38O7S	CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O	Fatty acid esters	209.9224269
1,4-Bis(2-ethylhexyl) sulfosuccinate|C07874	440.2677249	-1	[M+NH4]+	HNSDLXPSAYFUHK-UHFFFAOYSA-N	C20H38O7S	CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O	Fatty acid esters	209.45244
Butamben|C07875	194.1175788	-1	[M+H]+	IUWVALYLNVXWKX-UHFFFAOYSA-N	C11H15NO2	CCCCOC(=O)C1=CC=C(C=C1)N	Benzoic acid esters	144.5767745
Butamben|C07875	176.1069788	-1	[M+H-H2O]+	IUWVALYLNVXWKX-UHFFFAOYSA-N	C11H15NO2	CCCCOC(=O)C1=CC=C(C=C1)N	Benzoic acid esters	140.6159452
Butamben|C07875	216.0995788	-1	[M+Na]+	IUWVALYLNVXWKX-UHFFFAOYSA-N	C11H15NO2	CCCCOC(=O)C1=CC=C(C=C1)N	Benzoic acid esters	149.322979
Butamben|C07875	211.1441788	-1	[M+NH4]+	IUWVALYLNVXWKX-UHFFFAOYSA-N	C11H15NO2	CCCCOC(=O)C1=CC=C(C=C1)N	Benzoic acid esters	148.2615643
Chloroprocaine|C07877	271.1208057	-1	[M+H]+	VDANGULDQQJODZ-UHFFFAOYSA-N	C13H19ClN2O2	CCN(CC)CCOC(=O)C1=C(C=C(C=C1)N)Cl	Benzoic acid esters	160.8258398
Chloroprocaine|C07877	253.1102057	-1	[M+H-H2O]+	VDANGULDQQJODZ-UHFFFAOYSA-N	C13H19ClN2O2	CCN(CC)CCOC(=O)C1=C(C=C(C=C1)N)Cl	Benzoic acid esters	157.4511382
Chloroprocaine|C07877	293.1028057	-1	[M+Na]+	VDANGULDQQJODZ-UHFFFAOYSA-N	C13H19ClN2O2	CCN(CC)CCOC(=O)C1=C(C=C(C=C1)N)Cl	Benzoic acid esters	164.8542326
Chloroprocaine|C07877	288.1474057	-1	[M+NH4]+	VDANGULDQQJODZ-UHFFFAOYSA-N	C13H19ClN2O2	CCN(CC)CCOC(=O)C1=C(C=C(C=C1)N)Cl	Benzoic acid esters	163.9548508
Dibucaine|C07879	344.2332774	-1	[M+H]+	PUFQVTATUTYEAL-UHFFFAOYSA-N	C20H29N3O2	CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC	Quinolones and derivatives	184.706201
Dibucaine|C07879	326.2226774	-1	[M+H-H2O]+	PUFQVTATUTYEAL-UHFFFAOYSA-N	C20H29N3O2	CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC	Quinolones and derivatives	181.9241851
Dibucaine|C07879	366.2152774	-1	[M+Na]+	PUFQVTATUTYEAL-UHFFFAOYSA-N	C20H29N3O2	CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC	Quinolones and derivatives	188.0118992
Dibucaine|C07879	361.2598774	-1	[M+NH4]+	PUFQVTATUTYEAL-UHFFFAOYSA-N	C20H29N3O2	CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC	Quinolones and derivatives	187.2753515
Dyclonine|C07881	290.2114793	-1	[M+H]+	BZEWSEKUUPWQDQ-UHFFFAOYSA-N	C18H27NO2	CCCCOC1=CC=C(C=C1)C(=O)CCN2CCCCC2	Alkyl-phenylketones	171.5208282
Dyclonine|C07881	272.2008793	-1	[M+H-H2O]+	BZEWSEKUUPWQDQ-UHFFFAOYSA-N	C18H27NO2	CCCCOC1=CC=C(C=C1)C(=O)CCN2CCCCC2	Alkyl-phenylketones	168.3327201
Dyclonine|C07881	312.1934793	-1	[M+Na]+	BZEWSEKUUPWQDQ-UHFFFAOYSA-N	C18H27NO2	CCCCOC1=CC=C(C=C1)C(=O)CCN2CCCCC2	Alkyl-phenylketones	175.3209728
Dyclonine|C07881	307.2380793	-1	[M+NH4]+	BZEWSEKUUPWQDQ-UHFFFAOYSA-N	C18H27NO2	CCCCOC1=CC=C(C=C1)C(=O)CCN2CCCCC2	Alkyl-phenylketones	174.4730886
Brimonidine|C07886	292.0192575	-1	[M+H]+	XYLJNLCSTIOKRM-UHFFFAOYSA-N	C11H10BrN5	C1CN=C(N1)NC2=C(C3=NC=CN=C3C=C2)Br	Quinoxalines	162.0871541
Brimonidine|C07886	274.0086575	-1	[M+H-H2O]+	XYLJNLCSTIOKRM-UHFFFAOYSA-N	C11H10BrN5	C1CN=C(N1)NC2=C(C3=NC=CN=C3C=C2)Br	Quinoxalines	158.4100977
Brimonidine|C07886	314.0012575	-1	[M+Na]+	XYLJNLCSTIOKRM-UHFFFAOYSA-N	C11H10BrN5	C1CN=C(N1)NC2=C(C3=NC=CN=C3C=C2)Br	Quinoxalines	166.4817416
Brimonidine|C07886	309.0458575	-1	[M+NH4]+	XYLJNLCSTIOKRM-UHFFFAOYSA-N	C11H10BrN5	C1CN=C(N1)NC2=C(C3=NC=CN=C3C=C2)Br	Quinoxalines	165.500085
Cyclophosphamide|C07888	261.0321198	-1	[M+H]+	CMSMOCZEIVJLDB-UHFFFAOYSA-N	C7H15Cl2N2O2P	C1CNP(=O)(OC1)N(CCCl)CCCl	Nitrogen mustard compounds	152.3882644
Cyclophosphamide|C07888	243.0215198	-1	[M+H-H2O]+	CMSMOCZEIVJLDB-UHFFFAOYSA-N	C7H15Cl2N2O2P	C1CNP(=O)(OC1)N(CCCl)CCCl	Nitrogen mustard compounds	148.9294449
Cyclophosphamide|C07888	283.0141198	-1	[M+Na]+	CMSMOCZEIVJLDB-UHFFFAOYSA-N	C7H15Cl2N2O2P	C1CNP(=O)(OC1)N(CCCl)CCCl	Nitrogen mustard compounds	156.518782
Cyclophosphamide|C07888	278.0587198	-1	[M+NH4]+	CMSMOCZEIVJLDB-UHFFFAOYSA-N	C7H15Cl2N2O2P	C1CNP(=O)(OC1)N(CCCl)CCCl	Nitrogen mustard compounds	155.5964331
Mephentermine|C07889	164.1433997	-1	[M+H]+	RXQCGGRTAILOIN-UHFFFAOYSA-N	C11H17N	CC(C)(CC1=CC=CC=C1)NC	Amphetamines and derivatives	134.5387825
Mephentermine|C07889	146.1327997	-1	[M+H-H2O]+	RXQCGGRTAILOIN-UHFFFAOYSA-N	C11H17N	CC(C)(CC1=CC=CC=C1)NC	Amphetamines and derivatives	130.1457066
Mephentermine|C07889	186.1253997	-1	[M+Na]+	RXQCGGRTAILOIN-UHFFFAOYSA-N	C11H17N	CC(C)(CC1=CC=CC=C1)NC	Amphetamines and derivatives	139.8153553
Mephentermine|C07889	181.1699997	-1	[M+NH4]+	RXQCGGRTAILOIN-UHFFFAOYSA-N	C11H17N	CC(C)(CC1=CC=CC=C1)NC	Amphetamines and derivatives	138.6341206
Midodrine|C07890	255.1339572	-1	[M+H]+	PTKSEFOSCHHMPD-UHFFFAOYSA-N	C12H18N2O4	COC1=CC(=C(C=C1)OC)C(CNC(=O)CN)O	Dimethoxybenzenes	159.2537699
Midodrine|C07890	237.1233572	-1	[M+H-H2O]+	PTKSEFOSCHHMPD-UHFFFAOYSA-N	C12H18N2O4	COC1=CC(=C(C=C1)OC)C(CNC(=O)CN)O	Dimethoxybenzenes	155.6988318
Midodrine|C07890	277.1159572	-1	[M+Na]+	PTKSEFOSCHHMPD-UHFFFAOYSA-N	C12H18N2O4	COC1=CC(=C(C=C1)OC)C(CNC(=O)CN)O	Dimethoxybenzenes	163.50203
Midodrine|C07890	272.1605572	-1	[M+NH4]+	PTKSEFOSCHHMPD-UHFFFAOYSA-N	C12H18N2O4	COC1=CC(=C(C=C1)OC)C(CNC(=O)CN)O	Dimethoxybenzenes	162.5530991
Pramoxine|C07892	294.2063939	-1	[M+H]+	DQKXQSGTHWVTAD-UHFFFAOYSA-N	C17H27NO3	CCCCOC1=CC=C(C=C1)OCCCN2CCOCC2	Phenol ethers	171.242561
Pramoxine|C07892	276.1957939	-1	[M+H-H2O]+	DQKXQSGTHWVTAD-UHFFFAOYSA-N	C17H27NO3	CCCCOC1=CC=C(C=C1)OCCCN2CCOCC2	Phenol ethers	168.092803
Pramoxine|C07892	316.1883939	-1	[M+Na]+	DQKXQSGTHWVTAD-UHFFFAOYSA-N	C17H27NO3	CCCCOC1=CC=C(C=C1)OCCCN2CCOCC2	Phenol ethers	174.9957346
Pramoxine|C07892	311.2329939	-1	[M+NH4]+	DQKXQSGTHWVTAD-UHFFFAOYSA-N	C17H27NO3	CCCCOC1=CC=C(C=C1)OCCCN2CCOCC2	Phenol ethers	174.158454
Procaine hydrochloride|C07894	273.1364558	-1	[M+H]+	HCBIBCJNVBAKAB-UHFFFAOYSA-N	C13H21ClN2O2	CCN(CC)CCOC(=O)C1=CC=C(C=C1)N.Cl	Benzoic acid esters	161.7940629
Procaine hydrochloride|C07894	255.1258558	-1	[M+H-H2O]+	HCBIBCJNVBAKAB-UHFFFAOYSA-N	C13H21ClN2O2	CCN(CC)CCOC(=O)C1=CC=C(C=C1)N.Cl	Benzoic acid esters	158.3449245
Procaine hydrochloride|C07894	295.1184558	-1	[M+Na]+	HCBIBCJNVBAKAB-UHFFFAOYSA-N	C13H21ClN2O2	CCN(CC)CCOC(=O)C1=CC=C(C=C1)N.Cl	Benzoic acid esters	165.913038
Procaine hydrochloride|C07894	290.1630558	-1	[M+NH4]+	HCBIBCJNVBAKAB-UHFFFAOYSA-N	C13H21ClN2O2	CCN(CC)CCOC(=O)C1=CC=C(C=C1)N.Cl	Benzoic acid esters	164.9932632
Propoxycaine|C07895	295.2016429	-1	[M+H]+	CAJIGINSTLKQMM-UHFFFAOYSA-N	C16H26N2O3	CCCOC1=C(C=CC(=C1)N)C(=O)OCCN(CC)CC	Benzoic acid esters	171.8854081
Propoxycaine|C07895	277.1910429	-1	[M+H-H2O]+	CAJIGINSTLKQMM-UHFFFAOYSA-N	C16H26N2O3	CCCOC1=C(C=CC(=C1)N)C(=O)OCCN(CC)CC	Benzoic acid esters	168.8020769
Propoxycaine|C07895	317.1836429	-1	[M+Na]+	CAJIGINSTLKQMM-UHFFFAOYSA-N	C16H26N2O3	CCCOC1=C(C=CC(=C1)N)C(=O)OCCN(CC)CC	Benzoic acid esters	175.5591602
Propoxycaine|C07895	312.2282429	-1	[M+NH4]+	CAJIGINSTLKQMM-UHFFFAOYSA-N	C16H26N2O3	CCCOC1=C(C=CC(=C1)N)C(=O)OCCN(CC)CC	Benzoic acid esters	174.7396233
Naphazoline hydrochloride|C07898	247.0996763	-1	[M+H]+	DJDFFEBSKJCGHC-UHFFFAOYSA-N	C14H15ClN2	C1CN=C(N1)CC2=CC=CC3=CC=CC=C32.Cl	Naphthalenes	154.4476242
Naphazoline hydrochloride|C07898	229.0890763	-1	[M+H-H2O]+	DJDFFEBSKJCGHC-UHFFFAOYSA-N	C14H15ClN2	C1CN=C(N1)CC2=CC=CC3=CC=CC=C32.Cl	Naphthalenes	150.4015995
Naphazoline hydrochloride|C07898	269.0816763	-1	[M+Na]+	DJDFFEBSKJCGHC-UHFFFAOYSA-N	C14H15ClN2	C1CN=C(N1)CC2=CC=CC3=CC=CC=C32.Cl	Naphthalenes	159.2948099
Naphazoline hydrochloride|C07898	264.1262763	-1	[M+NH4]+	DJDFFEBSKJCGHC-UHFFFAOYSA-N	C14H15ClN2	C1CN=C(N1)CC2=CC=CC3=CC=CC=C32.Cl	Naphthalenes	158.2109167
Pemoline|C07899	177.0658776	-1	[M+H]+	NRNCYVBFPDDJNE-UHFFFAOYSA-N	C9H8N2O2	C1=CC=C(C=C1)C2C(=O)N=C(O2)N	Benzene and substituted derivatives	138.3589272
Pemoline|C07899	159.0552776	-1	[M+H-H2O]+	NRNCYVBFPDDJNE-UHFFFAOYSA-N	C9H8N2O2	C1=CC=C(C=C1)C2C(=O)N=C(O2)N	Benzene and substituted derivatives	133.8214981
Pemoline|C07899	199.0478776	-1	[M+Na]+	NRNCYVBFPDDJNE-UHFFFAOYSA-N	C9H8N2O2	C1=CC=C(C=C1)C2C(=O)N=C(O2)N	Benzene and substituted derivatives	143.8096426
Pemoline|C07899	194.0924776	-1	[M+NH4]+	NRNCYVBFPDDJNE-UHFFFAOYSA-N	C9H8N2O2	C1=CC=C(C=C1)C2C(=O)N=C(O2)N	Benzene and substituted derivatives	142.5893492
Phendimetrazine|C07904	192.1383143	-1	[M+H]+	MFOCDFTXLCYLKU-CMPLNLGQSA-N	C12H17NO	C[C@H]1[C@@H](OCCN1C)C2=CC=CC=C2	Phenylmorpholines	142.4739483
Phendimetrazine|C07904	174.1277143	-1	[M+H-H2O]+	MFOCDFTXLCYLKU-CMPLNLGQSA-N	C12H17NO	C[C@H]1[C@@H](OCCN1C)C2=CC=CC=C2	Phenylmorpholines	138.0546242
Phendimetrazine|C07904	214.1203143	-1	[M+Na]+	MFOCDFTXLCYLKU-CMPLNLGQSA-N	C12H17NO	C[C@H]1[C@@H](OCCN1C)C2=CC=CC=C2	Phenylmorpholines	147.7802954
Phendimetrazine|C07904	209.1649143	-1	[M+NH4]+	MFOCDFTXLCYLKU-CMPLNLGQSA-N	C12H17NO	C[C@H]1[C@@H](OCCN1C)C2=CC=CC=C2	Phenylmorpholines	146.5925641
Leflunomide|C07905	271.0689123	-1	[M+H]+	VHOGYURTWQBHIL-UHFFFAOYSA-N	C12H9F3N2O2	CC1=C(C=NO1)C(=O)NC2=CC=C(C=C2)C(F)(F)F	Aromatic anilides	158.4507105
Leflunomide|C07905	253.0583123	-1	[M+H-H2O]+	VHOGYURTWQBHIL-UHFFFAOYSA-N	C12H9F3N2O2	CC1=C(C=NO1)C(=O)NC2=CC=C(C=C2)C(F)(F)F	Aromatic anilides	154.716268
Leflunomide|C07905	293.0509123	-1	[M+Na]+	VHOGYURTWQBHIL-UHFFFAOYSA-N	C12H9F3N2O2	CC1=C(C=NO1)C(=O)NC2=CC=C(C=C2)C(F)(F)F	Aromatic anilides	162.9160158
Leflunomide|C07905	288.0955123	-1	[M+NH4]+	VHOGYURTWQBHIL-UHFFFAOYSA-N	C12H9F3N2O2	CC1=C(C=NO1)C(=O)NC2=CC=C(C=C2)C(F)(F)F	Aromatic anilides	161.9183548
Levamisole hydrochloride|C07906	241.0560972	-1	[M+H]+	LAZPBGZRMVRFKY-HNCPQSOCSA-N	C11H13ClN2S	C1CSC2=N[C@H](CN21)C3=CC=CC=C3.Cl	Imidazothiazoles	150.7131059
Levamisole hydrochloride|C07906	223.0454972	-1	[M+H-H2O]+	LAZPBGZRMVRFKY-HNCPQSOCSA-N	C11H13ClN2S	C1CSC2=N[C@H](CN21)C3=CC=CC=C3.Cl	Imidazothiazoles	146.6967998
Levamisole hydrochloride|C07906	263.0380972	-1	[M+Na]+	LAZPBGZRMVRFKY-HNCPQSOCSA-N	C11H13ClN2S	C1CSC2=N[C@H](CN21)C3=CC=CC=C3.Cl	Imidazothiazoles	155.5243419
Levamisole hydrochloride|C07906	258.0826972	-1	[M+NH4]+	LAZPBGZRMVRFKY-HNCPQSOCSA-N	C11H13ClN2S	C1CSC2=N[C@H](CN21)C3=CC=CC=C3.Cl	Imidazothiazoles	154.4485219
Mycophenolate mofetil|C07908	434.2173526	-1	[M+H]+	RTGDFNSFWBGLEC-SYZQJQIISA-N	C23H31NO7	CC1=C(C(=C(C2=C1COC2=O)O)C/C=C(\C)/CCC(=O)OCCN3CCOCC3)OC	Phthalides	203.443972
Mycophenolate mofetil|C07908	416.2067526	-1	[M+H-H2O]+	RTGDFNSFWBGLEC-SYZQJQIISA-N	C23H31NO7	CC1=C(C(=C(C2=C1COC2=O)O)C/C=C(\C)/CCC(=O)OCCN3CCOCC3)OC	Phthalides	200.9998319
Mycophenolate mofetil|C07908	456.1993526	-1	[M+Na]+	RTGDFNSFWBGLEC-SYZQJQIISA-N	C23H31NO7	CC1=C(C(=C(C2=C1COC2=O)O)C/C=C(\C)/CCC(=O)OCCN3CCOCC3)OC	Phthalides	206.3364635
Mycophenolate mofetil|C07908	451.2439526	-1	[M+NH4]+	RTGDFNSFWBGLEC-SYZQJQIISA-N	C23H31NO7	CC1=C(C(=C(C2=C1COC2=O)O)C/C=C(\C)/CCC(=O)OCCN3CCOCC3)OC	Phthalides	205.6931314
Sirolimus|C07909	914.5624422	-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	305.4413079
Sirolimus|C07909	896.5518422	-1	[M+H-H2O]+	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	304.674111
Sirolimus|C07909	936.5444422	-1	[M+Na]+	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	306.3396309
Sirolimus|C07909	931.5890422	-1	[M+NH4]+	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	306.1407635
Thalidomide|C07910	259.0713569	-1	[M+H]+	UEJJHQNACJXSKW-UHFFFAOYSA-N	C13H10N2O4	C1CC(=O)NC(=O)C1N2C(=O)C3=CC=CC=C3C2=O	Phthalimides	157.7159523
Thalidomide|C07910	241.0607569	-1	[M+H-H2O]+	UEJJHQNACJXSKW-UHFFFAOYSA-N	C13H10N2O4	C1CC(=O)NC(=O)C1N2C(=O)C3=CC=CC=C3C2=O	Phthalimides	154.0454808
Thalidomide|C07910	281.0533569	-1	[M+Na]+	UEJJHQNACJXSKW-UHFFFAOYSA-N	C13H10N2O4	C1CC(=O)NC(=O)C1N2C(=O)C3=CC=CC=C3C2=O	Phthalimides	162.1041635
Thalidomide|C07910	276.0979569	-1	[M+NH4]+	UEJJHQNACJXSKW-UHFFFAOYSA-N	C13H10N2O4	C1CC(=O)NC(=O)C1N2C(=O)C3=CC=CC=C3C2=O	Phthalimides	161.1237872
Tetrahydrozoline|C07912	201.1386486	-1	[M+H]+	BYJAVTDNIXVSPW-UHFFFAOYSA-N	C13H16N2	C1CC(C2=CC=CC=C2C1)C3=NCCN3	Tetralins	146.4427965
Tetrahydrozoline|C07912	183.1280486	-1	[M+H-H2O]+	BYJAVTDNIXVSPW-UHFFFAOYSA-N	C13H16N2	C1CC(C2=CC=CC=C2C1)C3=NCCN3	Tetralins	142.2465362
Tetrahydrozoline|C07912	223.1206486	-1	[M+Na]+	BYJAVTDNIXVSPW-UHFFFAOYSA-N	C13H16N2	C1CC(C2=CC=CC=C2C1)C3=NCCN3	Tetralins	151.4763644
Tetrahydrozoline|C07912	218.1652486	-1	[M+NH4]+	BYJAVTDNIXVSPW-UHFFFAOYSA-N	C13H16N2	C1CC(C2=CC=CC=C2C1)C3=NCCN3	Tetralins	150.3501718
Xylometazoline|C07913	245.201249	-1	[M+H]+	HUCJFAOMUPXHDK-UHFFFAOYSA-N	C16H24N2	CC1=CC(=CC(=C1CC2=NCCN2)C)C(C)(C)C	Phenylpropanes	155.6043852
Xylometazoline|C07913	227.190649	-1	[M+H-H2O]+	HUCJFAOMUPXHDK-UHFFFAOYSA-N	C16H24N2	CC1=CC(=CC(=C1CC2=NCCN2)C)C(C)(C)C	Phenylpropanes	151.8314854
Xylometazoline|C07913	267.183249	-1	[M+Na]+	HUCJFAOMUPXHDK-UHFFFAOYSA-N	C16H24N2	CC1=CC(=CC(=C1CC2=NCCN2)C)C(C)(C)C	Phenylpropanes	160.1207562
Xylometazoline|C07913	262.227849	-1	[M+NH4]+	HUCJFAOMUPXHDK-UHFFFAOYSA-N	C16H24N2	CC1=CC(=CC(=C1CC2=NCCN2)C)C(C)(C)C	Phenylpropanes	159.1111891
Metipranolol|C07915	310.2013086	-1	[M+H]+	BQIPXWYNLPYNHW-UHFFFAOYSA-N	C17H27NO4	CC1=CC(=C(C(=C1OC(=O)C)C)C)OCC(CNC(C)C)O	Phenol esters	175.67213
Metipranolol|C07915	292.1907086	-1	[M+H-H2O]+	BQIPXWYNLPYNHW-UHFFFAOYSA-N	C17H27NO4	CC1=CC(=C(C(=C1OC(=O)C)C)C)OCC(CNC(C)C)O	Phenol esters	172.7824706
Metipranolol|C07915	332.1833086	-1	[M+Na]+	BQIPXWYNLPYNHW-UHFFFAOYSA-N	C17H27NO4	CC1=CC(=C(C(=C1OC(=O)C)C)C)OCC(CNC(C)C)O	Phenol esters	179.1086528
Metipranolol|C07915	327.2279086	-1	[M+NH4]+	BQIPXWYNLPYNHW-UHFFFAOYSA-N	C17H27NO4	CC1=CC(=C(C(=C1OC(=O)C)C)C)OCC(CNC(C)C)O	Phenol esters	178.3426714
Metocurine|C07919	653.3585376	-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	261.436692
Metocurine|C07919	635.3479376	-1	[M+H-H2O]+	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	260.4825564
Metocurine|C07919	675.3405376	-1	[M+Na]+	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	262.5409122
Metocurine|C07919	670.3851376	-1	[M+NH4]+	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	262.2977681
Metyrosine|C07921	196.0968434	-1	[M+H]+	NHTGHBARYWONDQ-JTQLQIEISA-N	C10H13NO3	C[C@](CC1=CC=C(C=C1)O)(C(=O)O)N	Phenylpropanoic acids	143.103704
Metyrosine|C07921	178.0862434	-1	[M+H-H2O]+	NHTGHBARYWONDQ-JTQLQIEISA-N	C10H13NO3	C[C@](CC1=CC=C(C=C1)O)(C(=O)O)N	Phenylpropanoic acids	139.014819
Metyrosine|C07921	218.0788434	-1	[M+Na]+	NHTGHBARYWONDQ-JTQLQIEISA-N	C10H13NO3	C[C@](CC1=CC=C(C=C1)O)(C(=O)O)N	Phenylpropanoic acids	148.0060639
Metyrosine|C07921	213.1234434	-1	[M+NH4]+	NHTGHBARYWONDQ-JTQLQIEISA-N	C10H13NO3	C[C@](CC1=CC=C(C=C1)O)(C(=O)O)N	Phenylpropanoic acids	146.9094627
Carisoprodol|C07927	261.1809074	-1	[M+H]+	OFZCIYFFPZCNJE-UHFFFAOYSA-N	C12H24N2O4	CCCC(C)(COC(=O)N)COC(=O)NC(C)C	Carbamate esters	164.5371971
Carisoprodol|C07927	243.1703074	-1	[M+H-H2O]+	OFZCIYFFPZCNJE-UHFFFAOYSA-N	C12H24N2O4	CCCC(C)(COC(=O)N)COC(=O)NC(C)C	Carbamate esters	161.4630908
Carisoprodol|C07927	283.1629074	-1	[M+Na]+	OFZCIYFFPZCNJE-UHFFFAOYSA-N	C12H24N2O4	CCCC(C)(COC(=O)N)COC(=O)NC(C)C	Carbamate esters	168.2018482
Carisoprodol|C07927	278.2075074	-1	[M+NH4]+	OFZCIYFFPZCNJE-UHFFFAOYSA-N	C12H24N2O4	CCCC(C)(COC(=O)N)COC(=O)NC(C)C	Carbamate esters	167.3841584
Chlorphenesin|C07928	203.046972	-1	[M+H]+	MXOAEAUPQDYUQM-UHFFFAOYSA-N	C9H11ClO3	C1=CC(=CC=C1OCC(CO)O)Cl	Phenol ethers	143.0988301
Chlorphenesin|C07928	185.036372	-1	[M+H-H2O]+	MXOAEAUPQDYUQM-UHFFFAOYSA-N	C9H11ClO3	C1=CC(=CC=C1OCC(CO)O)Cl	Phenol ethers	139.1613438
Chlorphenesin|C07928	225.028972	-1	[M+Na]+	MXOAEAUPQDYUQM-UHFFFAOYSA-N	C9H11ClO3	C1=CC(=CC=C1OCC(CO)O)Cl	Phenol ethers	147.8157857
Chlorphenesin|C07928	220.073572	-1	[M+NH4]+	MXOAEAUPQDYUQM-UHFFFAOYSA-N	C9H11ClO3	C1=CC(=CC=C1OCC(CO)O)Cl	Phenol ethers	146.7610367
Chlorphenesin carbamate|C07930	246.0527856	-1	[M+H]+	SKPLBLUECSEIFO-UHFFFAOYSA-N	C10H12ClNO4	C1=CC(=CC=C1OCC(COC(=O)N)O)Cl	Phenol ethers	151.3635695
Chlorphenesin carbamate|C07930	228.0421856	-1	[M+H-H2O]+	SKPLBLUECSEIFO-UHFFFAOYSA-N	C10H12ClNO4	C1=CC(=CC=C1OCC(COC(=O)N)O)Cl	Phenol ethers	147.8233329
Chlorphenesin carbamate|C07930	268.0347856	-1	[M+Na]+	SKPLBLUECSEIFO-UHFFFAOYSA-N	C10H12ClNO4	C1=CC(=CC=C1OCC(COC(=O)N)O)Cl	Phenol ethers	155.5940317
Chlorphenesin carbamate|C07930	263.0793856	-1	[M+NH4]+	SKPLBLUECSEIFO-UHFFFAOYSA-N	C10H12ClNO4	C1=CC(=CC=C1OCC(COC(=O)N)O)Cl	Phenol ethers	154.6490998
Chlorzoxazone|C07931	170.0003561	-1	[M+H]+	TZFWDZFKRBELIQ-UHFFFAOYSA-N	C7H4ClNO2	C1=CC2=C(C=C1Cl)NC(=O)O2	Benzoxazolones	132.9780719
Chlorzoxazone|C07931	151.9897561	-1	[M+H-H2O]+	TZFWDZFKRBELIQ-UHFFFAOYSA-N	C7H4ClNO2	C1=CC2=C(C=C1Cl)NC(=O)O2	Benzoxazolones	128.4017432
Chlorzoxazone|C07931	191.9823561	-1	[M+Na]+	TZFWDZFKRBELIQ-UHFFFAOYSA-N	C7H4ClNO2	C1=CC2=C(C=C1Cl)NC(=O)O2	Benzoxazolones	138.4769916
Chlorzoxazone|C07931	187.0269561	-1	[M+NH4]+	TZFWDZFKRBELIQ-UHFFFAOYSA-N	C7H4ClNO2	C1=CC2=C(C=C1Cl)NC(=O)O2	Benzoxazolones	137.2457632
Dantrolene sodium anhydrous|C07933	337.0543637	-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	188.8021282
Dantrolene sodium anhydrous|C07933	319.0437637	-1	[M+H-H2O]+	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	185.7444849
Dantrolene sodium anhydrous|C07933	359.0363637	-1	[M+Na]+	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	192.4414276
Dantrolene sodium anhydrous|C07933	354.0809637	-1	[M+NH4]+	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	191.6299522
Metaxalone|C07934	222.1124935	-1	[M+H]+	IMWZZHHPURKASS-UHFFFAOYSA-N	C12H15NO3	CC1=CC(=CC(=C1)OCC2CNC(=O)O2)C	Phenol ethers	149.1731994
Metaxalone|C07934	204.1018935	-1	[M+H-H2O]+	IMWZZHHPURKASS-UHFFFAOYSA-N	C12H15NO3	CC1=CC(=CC(=C1)OCC2CNC(=O)O2)C	Phenol ethers	145.054433
Metaxalone|C07934	244.0944935	-1	[M+Na]+	IMWZZHHPURKASS-UHFFFAOYSA-N	C12H15NO3	CC1=CC(=CC(=C1)OCC2CNC(=O)O2)C	Phenol ethers	154.1106266
Metaxalone|C07934	239.1390935	-1	[M+NH4]+	IMWZZHHPURKASS-UHFFFAOYSA-N	C12H15NO3	CC1=CC(=CC(=C1)OCC2CNC(=O)O2)C	Phenol ethers	153.0062532
Orphenadrine|C07935	270.1852645	-1	[M+H]+	QVYRGXJJSLMXQH-UHFFFAOYSA-N	C18H23NO	CC1=CC=CC=C1C(C2=CC=CC=C2)OCCN(C)C	Diphenylmethanes	163.1584497
Orphenadrine|C07935	252.1746645	-1	[M+H-H2O]+	QVYRGXJJSLMXQH-UHFFFAOYSA-N	C18H23NO	CC1=CC=CC=C1C(C2=CC=CC=C2)OCCN(C)C	Diphenylmethanes	159.4055451
Orphenadrine|C07935	292.1672645	-1	[M+Na]+	QVYRGXJJSLMXQH-UHFFFAOYSA-N	C18H23NO	CC1=CC=CC=C1C(C2=CC=CC=C2)OCCN(C)C	Diphenylmethanes	167.6494186
Orphenadrine|C07935	287.2118645	-1	[M+NH4]+	QVYRGXJJSLMXQH-UHFFFAOYSA-N	C18H23NO	CC1=CC=CC=C1C(C2=CC=CC=C2)OCCN(C)C	Diphenylmethanes	166.6456714
Riluzole|C07937	235.0147685	-1	[M+H]+	FTALBRSUTCGOEG-UHFFFAOYSA-N	C8H5F3N2OS	C1=CC2=C(C=C1OC(F)(F)F)SC(=N2)N	Benzothiazoles	145.5086074
Riluzole|C07937	217.0041685	-1	[M+H-H2O]+	FTALBRSUTCGOEG-UHFFFAOYSA-N	C8H5F3N2OS	C1=CC2=C(C=C1OC(F)(F)F)SC(=N2)N	Benzothiazoles	141.6226218
Riluzole|C07937	256.9967685	-1	[M+Na]+	FTALBRSUTCGOEG-UHFFFAOYSA-N	C8H5F3N2OS	C1=CC2=C(C=C1OC(F)(F)F)SC(=N2)N	Benzothiazoles	150.160847
Riluzole|C07937	252.0413685	-1	[M+NH4]+	FTALBRSUTCGOEG-UHFFFAOYSA-N	C8H5F3N2OS	C1=CC2=C(C=C1OC(F)(F)F)SC(=N2)N	Benzothiazoles	149.1208619
Amantadine hydrochloride|C07939	188.1200774	-1	[M+H]+	WOLHOYHSEKDWQH-UHFFFAOYSA-N	C10H18ClN	C1C2CC3CC1CC(C2)(C3)N.Cl	Monoalkylamines	141.3742467
Amantadine hydrochloride|C07939	170.1094774	-1	[M+H-H2O]+	WOLHOYHSEKDWQH-UHFFFAOYSA-N	C10H18ClN	C1C2CC3CC1CC(C2)(C3)N.Cl	Monoalkylamines	137.2381568
Amantadine hydrochloride|C07939	210.1020774	-1	[M+Na]+	WOLHOYHSEKDWQH-UHFFFAOYSA-N	C10H18ClN	C1C2CC3CC1CC(C2)(C3)N.Cl	Monoalkylamines	146.3348437
Amantadine hydrochloride|C07939	205.1466774	-1	[M+NH4]+	WOLHOYHSEKDWQH-UHFFFAOYSA-N	C10H18ClN	C1C2CC3CC1CC(C2)(C3)N.Cl	Monoalkylamines	145.225056
Biperiden|C07941	312.2322148	-1	[M+H]+	YSXKPIUOCJLQIE-UHFFFAOYSA-N	C21H29NO	C1CCN(CC1)CCC(C2CC3CC2C=C3)(C4=CC=CC=C4)O	Aralkylamines	178.013035
Biperiden|C07941	294.2216148	-1	[M+H-H2O]+	YSXKPIUOCJLQIE-UHFFFAOYSA-N	C21H29NO	C1CCN(CC1)CCC(C2CC3CC2C=C3)(C4=CC=CC=C4)O	Aralkylamines	174.9008077
Biperiden|C07941	334.2142148	-1	[M+Na]+	YSXKPIUOCJLQIE-UHFFFAOYSA-N	C21H29NO	C1CCN(CC1)CCC(C2CC3CC2C=C3)(C4=CC=CC=C4)O	Aralkylamines	181.7207554
Biperiden|C07941	329.2588148	-1	[M+NH4]+	YSXKPIUOCJLQIE-UHFFFAOYSA-N	C21H29NO	C1CCN(CC1)CCC(C2CC3CC2C=C3)(C4=CC=CC=C4)O	Aralkylamines	180.8936853
Entacapone|C07943	306.1084707	-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	168.7327315
Entacapone|C07943	288.0978707	-1	[M+H-H2O]+	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	165.4907381
Entacapone|C07943	328.0904707	-1	[M+Na]+	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	172.5980576
Entacapone|C07943	323.1350707	-1	[M+NH4]+	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	171.7355357
Tolcapone|C07949	274.0710225	-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	160.4534942
Tolcapone|C07949	256.0604225	-1	[M+H-H2O]+	MIQPIUSUKVNLNT-UHFFFAOYSA-N	C14H11NO5	CC1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-]	Benzophenones	156.5747594
Tolcapone|C07949	296.0530225	-1	[M+Na]+	MIQPIUSUKVNLNT-UHFFFAOYSA-N	C14H11NO5	CC1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-]	Benzophenones	165.0952382
Tolcapone|C07949	291.0976225	-1	[M+NH4]+	MIQPIUSUKVNLNT-UHFFFAOYSA-N	C14H11NO5	CC1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-]	Benzophenones	164.0577733
Chlorpromazine hydrochloride|C07952	355.0797252	-1	[M+H]+	FBSMERQALIEGJT-UHFFFAOYSA-N	C17H20Cl2N2S	CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl.Cl	Phenothiazines	175.4766118
Chlorpromazine hydrochloride|C07952	337.0691252	-1	[M+H-H2O]+	FBSMERQALIEGJT-UHFFFAOYSA-N	C17H20Cl2N2S	CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl.Cl	Phenothiazines	172.571362
Chlorpromazine hydrochloride|C07952	377.0617252	-1	[M+Na]+	FBSMERQALIEGJT-UHFFFAOYSA-N	C17H20Cl2N2S	CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl.Cl	Phenothiazines	178.9298547
Chlorpromazine hydrochloride|C07952	372.1063252	-1	[M+NH4]+	FBSMERQALIEGJT-UHFFFAOYSA-N	C17H20Cl2N2S	CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl.Cl	Phenothiazines	178.1603227
Chlorprothixene|C07953	316.0921484	-1	[M+H]+	WSPOMRSOLSGNFJ-AUWJEWJLSA-N	C18H18ClNS	CN(C)CC/C=C\1/C2=CC=CC=C2SC3=C1C=C(C=C3)Cl	Thioxanthenes	170.4179386
Chlorprothixene|C07953	298.0815484	-1	[M+H-H2O]+	WSPOMRSOLSGNFJ-AUWJEWJLSA-N	C18H18ClNS	CN(C)CC/C=C\1/C2=CC=CC=C2SC3=C1C=C(C=C3)Cl	Thioxanthenes	167.1005083
Chlorprothixene|C07953	338.0741484	-1	[M+Na]+	WSPOMRSOLSGNFJ-AUWJEWJLSA-N	C18H18ClNS	CN(C)CC/C=C\1/C2=CC=CC=C2SC3=C1C=C(C=C3)Cl	Thioxanthenes	174.3751074
Chlorprothixene|C07953	333.1187484	-1	[M+NH4]+	WSPOMRSOLSGNFJ-AUWJEWJLSA-N	C18H18ClNS	CN(C)CC/C=C\1/C2=CC=CC=C2SC3=C1C=C(C=C3)Cl	Thioxanthenes	173.4919038
Fluphenazine enanthate|C07955	550.2709834	-1	[M+H]+	LRWSFOSWNAQHHW-UHFFFAOYSA-N	C29H38F3N3O2S	CCCCCCC(=O)OCCN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F	Phenothiazines	225.25977
Fluphenazine enanthate|C07955	532.2603834	-1	[M+H-H2O]+	LRWSFOSWNAQHHW-UHFFFAOYSA-N	C29H38F3N3O2S	CCCCCCC(=O)OCCN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F	Phenothiazines	224.1477747
Fluphenazine enanthate|C07955	572.2529834	-1	[M+Na]+	LRWSFOSWNAQHHW-UHFFFAOYSA-N	C29H38F3N3O2S	CCCCCCC(=O)OCCN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F	Phenothiazines	226.5331736
Fluphenazine enanthate|C07955	567.2975834	-1	[M+NH4]+	LRWSFOSWNAQHHW-UHFFFAOYSA-N	C29H38F3N3O2S	CCCCCCC(=O)OCCN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F	Phenothiazines	226.2541473
Fluphenazine depot|C07956	592.3179337	-1	[M+H]+	VIQCGTZFEYDQMR-UHFFFAOYSA-N	C32H44F3N3O2S	CCCCCCCCCC(=O)OCCN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F	NA	234.5711805
Fluphenazine depot|C07956	574.3073337	-1	[M+H-H2O]+	VIQCGTZFEYDQMR-UHFFFAOYSA-N	C32H44F3N3O2S	CCCCCCCCCC(=O)OCCN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F	NA	233.7395143
Fluphenazine depot|C07956	614.2999337	-1	[M+Na]+	VIQCGTZFEYDQMR-UHFFFAOYSA-N	C32H44F3N3O2S	CCCCCCCCCC(=O)OCCN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F	NA	235.5069782
Fluphenazine depot|C07956	609.3445337	-1	[M+NH4]+	VIQCGTZFEYDQMR-UHFFFAOYSA-N	C32H44F3N3O2S	CCCCCCCCCC(=O)OCCN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F	NA	235.3036158
Lithium carbonate|C07964	75.02405296	-1	[M+H]+	XGZVUEUWXADBQD-UHFFFAOYSA-L	CLi2O3	[Li+].[Li+].C(=O)([O-])[O-]	NA	101.0523187
Lithium carbonate|C07964	57.01345296	-1	[M+H-H2O]+	XGZVUEUWXADBQD-UHFFFAOYSA-L	CLi2O3	[Li+].[Li+].C(=O)([O-])[O-]	NA	97.10940176
Lithium carbonate|C07964	97.00605296	-1	[M+Na]+	XGZVUEUWXADBQD-UHFFFAOYSA-L	CLi2O3	[Li+].[Li+].C(=O)([O-])[O-]	NA	105.7979792
Lithium carbonate|C07964	92.05065296	-1	[M+NH4]+	XGZVUEUWXADBQD-UHFFFAOYSA-L	CLi2O3	[Li+].[Li+].C(=O)([O-])[O-]	NA	104.7346496
Tirofiban|C07965	441.2417935	-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	204.2731598
Tirofiban|C07965	423.2311935	-1	[M+H-H2O]+	COKMIXFXJJXBQG-NRFANRHFSA-N	C22H36N2O5S	CCCCS(=O)(=O)N[C@@H](CC1=CC=C(C=C1)OCCCCC2CCNCC2)C(=O)O	Phenylalanine and derivatives	202.4005143
Tirofiban|C07965	463.2237935	-1	[M+Na]+	COKMIXFXJJXBQG-NRFANRHFSA-N	C22H36N2O5S	CCCCS(=O)(=O)N[C@@H](CC1=CC=C(C=C1)OCCCCC2CCNCC2)C(=O)O	Phenylalanine and derivatives	206.4693533
Tirofiban|C07965	458.2683935	-1	[M+NH4]+	COKMIXFXJJXBQG-NRFANRHFSA-N	C22H36N2O5S	CCCCS(=O)(=O)N[C@@H](CC1=CC=C(C=C1)OCCCCC2CCNCC2)C(=O)O	Phenylalanine and derivatives	205.9828599
Cerivastatin|C07966	460.2494017	-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	213.6618586
Cerivastatin|C07966	442.2388017	-1	[M+H-H2O]+	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	211.5024083
Cerivastatin|C07966	482.2314017	-1	[M+Na]+	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	216.2102405
Cerivastatin|C07966	477.2760017	-1	[M+NH4]+	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	215.6441517
Bithionol|C07967	354.8915612	-1	[M+H]+	JFIOVJDNOJYLKP-UHFFFAOYSA-N	C12H6Cl4O2S	C1=C(C=C(C(=C1Cl)O)SC2=CC(=CC(=C2O)Cl)Cl)Cl	Diarylthioethers	162.8986059
Bithionol|C07967	336.8809612	-1	[M+H-H2O]+	JFIOVJDNOJYLKP-UHFFFAOYSA-N	C12H6Cl4O2S	C1=C(C=C(C(=C1Cl)O)SC2=CC(=CC(=C2O)Cl)Cl)Cl	Diarylthioethers	159.8413415
Bithionol|C07967	376.8735612	-1	[M+Na]+	JFIOVJDNOJYLKP-UHFFFAOYSA-N	C12H6Cl4O2S	C1=C(C=C(C(=C1Cl)O)SC2=CC(=CC(=C2O)Cl)Cl)Cl	Diarylthioethers	166.5364045
Bithionol|C07967	371.9181612	-1	[M+NH4]+	JFIOVJDNOJYLKP-UHFFFAOYSA-N	C12H6Cl4O2S	C1=C(C=C(C(=C1Cl)O)SC2=CC(=CC(=C2O)Cl)Cl)Cl	Diarylthioethers	165.7253655
Diethylcarbamazine|C07968	200.1757625	-1	[M+H]+	RCKMWOKWVGPNJF-UHFFFAOYSA-N	C10H21N3O	CCN(CC)C(=O)N1CCN(CC1)C	Piperazine carboxamides	145.3089094
Diethylcarbamazine|C07968	182.1651625	-1	[M+H-H2O]+	RCKMWOKWVGPNJF-UHFFFAOYSA-N	C10H21N3O	CCN(CC)C(=O)N1CCN(CC1)C	Piperazine carboxamides	141.4667962
Diethylcarbamazine|C07968	222.1577625	-1	[M+Na]+	RCKMWOKWVGPNJF-UHFFFAOYSA-N	C10H21N3O	CCN(CC)C(=O)N1CCN(CC1)C	Piperazine carboxamides	149.9116377
Diethylcarbamazine|C07968	217.2023625	-1	[M+NH4]+	RCKMWOKWVGPNJF-UHFFFAOYSA-N	C10H21N3O	CCN(CC)C(=O)N1CCN(CC1)C	Piperazine carboxamides	148.8824278
Metrifonate|C07971	256.9298785	-1	[M+H]+	NFACJZMKEDPNKN-UHFFFAOYSA-N	C4H8Cl3O4P	COP(=O)(C(C(Cl)(Cl)Cl)O)OC	Dialkyl alkylphosphonates	146.1985371
Metrifonate|C07971	238.9192785	-1	[M+H-H2O]+	NFACJZMKEDPNKN-UHFFFAOYSA-N	C4H8Cl3O4P	COP(=O)(C(C(Cl)(Cl)Cl)O)OC	Dialkyl alkylphosphonates	143.0405955
Metrifonate|C07971	278.9118785	-1	[M+Na]+	NFACJZMKEDPNKN-UHFFFAOYSA-N	C4H8Cl3O4P	COP(=O)(C(C(Cl)(Cl)Cl)O)OC	Dialkyl alkylphosphonates	149.9648432
Metrifonate|C07971	273.9564785	-1	[M+NH4]+	NFACJZMKEDPNKN-UHFFFAOYSA-N	C4H8Cl3O4P	COP(=O)(C(C(Cl)(Cl)Cl)O)OC	Dialkyl alkylphosphonates	149.1243044
Piperazine|C07973	87.0916984	-1	[M+H]+	GLUUGHFHXGJENI-UHFFFAOYSA-N	C4H10N2	C1CNCCN1	Piperazines	117.5188937
Piperazine|C07973	69.0810984	-1	[M+H-H2O]+	GLUUGHFHXGJENI-UHFFFAOYSA-N	C4H10N2	C1CNCCN1	Piperazines	112.335085
Piperazine|C07973	109.0736984	-1	[M+Na]+	GLUUGHFHXGJENI-UHFFFAOYSA-N	C4H10N2	C1CNCCN1	Piperazines	123.7681154
Piperazine|C07973	104.1182984	-1	[M+NH4]+	GLUUGHFHXGJENI-UHFFFAOYSA-N	C4H10N2	C1CNCCN1	Piperazines	122.3669131
Imipramine hydrochloride|C07982	317.1779267	-1	[M+H]+	XZZXIYZZBJDEEP-UHFFFAOYSA-N	C19H25ClN2	CN(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31.Cl	Dibenzazepines	173.4633566
Imipramine hydrochloride|C07982	299.1673267	-1	[M+H-H2O]+	XZZXIYZZBJDEEP-UHFFFAOYSA-N	C19H25ClN2	CN(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31.Cl	Dibenzazepines	170.0614181
Imipramine hydrochloride|C07982	339.1599267	-1	[M+Na]+	XZZXIYZZBJDEEP-UHFFFAOYSA-N	C19H25ClN2	CN(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31.Cl	Dibenzazepines	177.5236832
Imipramine hydrochloride|C07982	334.2045267	-1	[M+NH4]+	XZZXIYZZBJDEEP-UHFFFAOYSA-N	C19H25ClN2	CN(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31.Cl	Dibenzazepines	176.6172247
Magnesium salicylate|C07995	299.0400798	-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	174.9356243
Magnesium salicylate|C07995	281.0294798	-1	[M+H-H2O]+	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	171.9053494
Magnesium salicylate|C07995	321.0220798	-1	[M+Na]+	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	178.5442584
Magnesium salicylate|C07995	316.0666798	-1	[M+NH4]+	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	177.7394356
Dehydroemetine|C07996	479.290458	-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	218.9046176
Dehydroemetine|C07996	461.279858	-1	[M+H-H2O]+	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	216.8945792
Dehydroemetine|C07996	501.272458	-1	[M+Na]+	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	221.2736005
Dehydroemetine|C07996	496.317058	-1	[M+NH4]+	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	220.747666
Eflornithine|C07997	183.0939842	-1	[M+H]+	VLCYCQAOQCDTCN-UHFFFAOYSA-N	C6H12F2N2O2	C(CC(C(F)F)(C(=O)O)N)CN	Alpha amino acids	140.530884
Eflornithine|C07997	165.0833842	-1	[M+H-H2O]+	VLCYCQAOQCDTCN-UHFFFAOYSA-N	C6H12F2N2O2	C(CC(C(F)F)(C(=O)O)N)CN	Alpha amino acids	136.7681715
Eflornithine|C07997	205.0759842	-1	[M+Na]+	VLCYCQAOQCDTCN-UHFFFAOYSA-N	C6H12F2N2O2	C(CC(C(F)F)(C(=O)O)N)CN	Alpha amino acids	145.0383024
Eflornithine|C07997	200.1205842	-1	[M+NH4]+	VLCYCQAOQCDTCN-UHFFFAOYSA-N	C6H12F2N2O2	C(CC(C(F)F)(C(=O)O)N)CN	Alpha amino acids	144.0304252
Furazolidone|C07999	226.0458704	-1	[M+H]+	PLHJDBGFXBMTGZ-WEVVVXLNSA-N	C8H7N3O5	C1COC(=O)N1/N=C/C2=CC=C(O2)[N+](=O)[O-]	Nitrofurans	147.4334763
Furazolidone|C07999	208.0352704	-1	[M+H-H2O]+	PLHJDBGFXBMTGZ-WEVVVXLNSA-N	C8H7N3O5	C1COC(=O)N1/N=C/C2=CC=C(O2)[N+](=O)[O-]	Nitrofurans	143.3163269
Furazolidone|C07999	248.0278704	-1	[M+Na]+	PLHJDBGFXBMTGZ-WEVVVXLNSA-N	C8H7N3O5	C1COC(=O)N1/N=C/C2=CC=C(O2)[N+](=O)[O-]	Nitrofurans	152.3681223
Furazolidone|C07999	243.0724704	-1	[M+NH4]+	PLHJDBGFXBMTGZ-WEVVVXLNSA-N	C8H7N3O5	C1COC(=O)N1/N=C/C2=CC=C(O2)[N+](=O)[O-]	Nitrofurans	151.2644535
Melarsoprol|C08001	399.0037727	-1	[M+H]+	JCYZMTMYPZHVBF-UHFFFAOYSA-N	C12H15AsN6OS2	C1C(S[As](S1)C2=CC=C(C=C2)NC3=NC(=NC(=N3)N)N)CO	NA	176.6139118
Melarsoprol|C08001	380.9931727	-1	[M+H-H2O]+	JCYZMTMYPZHVBF-UHFFFAOYSA-N	C12H15AsN6OS2	C1C(S[As](S1)C2=CC=C(C=C2)NC3=NC(=NC(=N3)N)N)CO	NA	174.7744166
Melarsoprol|C08001	420.9857727	-1	[M+Na]+	JCYZMTMYPZHVBF-UHFFFAOYSA-N	C12H15AsN6OS2	C1C(S[As](S1)C2=CC=C(C=C2)NC3=NC(=NC(=N3)N)N)CO	NA	178.7723919
Melarsoprol|C08001	416.0303727	-1	[M+NH4]+	JCYZMTMYPZHVBF-UHFFFAOYSA-N	C12H15AsN6OS2	C1C(S[As](S1)C2=CC=C(C=C2)NC3=NC(=NC(=N3)N)N)CO	NA	178.2941396
Nifurtimox|C08002	288.0648916	-1	[M+H]+	ARFHIAQFJWUCFH-IZZDOVSWSA-N	C10H13N3O5S	CC1CS(=O)(=O)CCN1/N=C/C2=CC=C(O2)[N+](=O)[O-]	Nitrofurans	163.3110711
Nifurtimox|C08002	270.0542916	-1	[M+H-H2O]+	ARFHIAQFJWUCFH-IZZDOVSWSA-N	C10H13N3O5S	CC1CS(=O)(=O)CCN1/N=C/C2=CC=C(O2)[N+](=O)[O-]	Nitrofurans	159.795687
Nifurtimox|C08002	310.0468916	-1	[M+Na]+	ARFHIAQFJWUCFH-IZZDOVSWSA-N	C10H13N3O5S	CC1CS(=O)(=O)CCN1/N=C/C2=CC=C(O2)[N+](=O)[O-]	Nitrofurans	167.5086401
Nifurtimox|C08002	305.0914916	-1	[M+NH4]+	ARFHIAQFJWUCFH-IZZDOVSWSA-N	C10H13N3O5S	CC1CS(=O)(=O)CCN1/N=C/C2=CC=C(O2)[N+](=O)[O-]	Nitrofurans	166.5713651
Alfentanil|C08005	417.2608891	-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	199.6460669
Alfentanil|C08005	399.2502891	-1	[M+H-H2O]+	IDBPHNDTYPBSNI-UHFFFAOYSA-N	C21H32N6O3	CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCN3C(=O)N(N=N3)CC)COC	Anilides	197.3506837
Alfentanil|C08005	439.2428891	-1	[M+Na]+	IDBPHNDTYPBSNI-UHFFFAOYSA-N	C21H32N6O3	CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCN3C(=O)N(N=N3)CC)COC	Anilides	202.3584502
Alfentanil|C08005	434.2874891	-1	[M+NH4]+	IDBPHNDTYPBSNI-UHFFFAOYSA-N	C21H32N6O3	CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCN3C(=O)N(N=N3)CC)COC	Anilides	201.7555791
Buprenorphine|C08007	468.3108591	-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	210.9279313
Buprenorphine|C08007	450.3002591	-1	[M+H-H2O]+	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	209.1920649
Buprenorphine|C08007	490.2928591	-1	[M+Na]+	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	212.965159
Buprenorphine|C08007	485.3374591	-1	[M+NH4]+	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	212.5137319
Dezocine|C08010	246.1852645	-1	[M+H]+	VTMVHDZWSFQSQP-VBNZEHGJSA-N	C16H23NO	C[C@]12CCCCC[C@H]([C@@H]1N)CC3=C2C=C(C=C3)O	Tetralins	160.7982863
Dezocine|C08010	228.1746645	-1	[M+H-H2O]+	VTMVHDZWSFQSQP-VBNZEHGJSA-N	C16H23NO	C[C@]12CCCCC[C@H]([C@@H]1N)CC3=C2C=C(C=C3)O	Tetralins	157.1106711
Dezocine|C08010	268.1672645	-1	[M+Na]+	VTMVHDZWSFQSQP-VBNZEHGJSA-N	C16H23NO	C[C@]12CCCCC[C@H]([C@@H]1N)CC3=C2C=C(C=C3)O	Tetralins	165.2091504
Dezocine|C08010	263.2118645	-1	[M+NH4]+	VTMVHDZWSFQSQP-VBNZEHGJSA-N	C16H23NO	C[C@]12CCCCC[C@H]([C@@H]1N)CC3=C2C=C(C=C3)O	Tetralins	164.2235024
Levomethadyl acetate|C08012	354.2427795	-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	187.9678225
Levomethadyl acetate|C08012	336.2321795	-1	[M+H-H2O]+	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	185.0516127
Levomethadyl acetate|C08012	376.2247795	-1	[M+Na]+	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	191.4411362
Levomethadyl acetate|C08012	371.2693795	-1	[M+NH4]+	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	190.6664371
Levorphanol|C08014	258.1852645	-1	[M+H]+	JAQUASYNZVUNQP-USXIJHARSA-N	C17H23NO	CN1CC[C@]23CCCC[C@H]2[C@H]1CC4=C3C=C(C=C4)O	Morphinans	163.6741855
Levorphanol|C08014	240.1746645	-1	[M+H-H2O]+	JAQUASYNZVUNQP-USXIJHARSA-N	C17H23NO	CN1CC[C@]23CCCC[C@H]2[C@H]1CC4=C3C=C(C=C4)O	Morphinans	160.1033359
Levorphanol|C08014	280.1672645	-1	[M+Na]+	JAQUASYNZVUNQP-USXIJHARSA-N	C17H23NO	CN1CC[C@]23CCCC[C@H]2[C@H]1CC4=C3C=C(C=C4)O	Morphinans	167.9425531
Levorphanol|C08014	275.2118645	-1	[M+NH4]+	JAQUASYNZVUNQP-USXIJHARSA-N	C17H23NO	CN1CC[C@]23CCCC[C@H]2[C@H]1CC4=C3C=C(C=C4)O	Morphinans	166.9890232
Oxycodone|C08018	316.1543583	-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	175.3834257
Oxycodone|C08018	298.1437583	-1	[M+H-H2O]+	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	172.2500728
Oxycodone|C08018	338.1363583	-1	[M+Na]+	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	179.1162845
Oxycodone|C08018	333.1809583	-1	[M+NH4]+	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	178.2836093
Oxymorphone|C08019	302.1387082	-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	171.1702479
Oxymorphone|C08019	284.1281082	-1	[M+H-H2O]+	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	167.9117621
Oxymorphone|C08019	324.1207082	-1	[M+Na]+	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	175.0556958
Oxymorphone|C08019	319.1653082	-1	[M+NH4]+	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	174.1886391
Remifentanil|C08021	377.2071222	-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	190.339686
Remifentanil|C08021	359.1965222	-1	[M+H-H2O]+	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	187.8067424
Remifentanil|C08021	399.1891222	-1	[M+Na]+	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	193.3407581
Remifentanil|C08021	394.2337222	-1	[M+NH4]+	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	192.6729358
Sufentanil|C08022	387.2100994	-1	[M+H]+	GGCSSNBKKAUURC-UHFFFAOYSA-N	C22H30N2O2S	CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC3=CC=CS3)COC	Anilides	193.4846623
Sufentanil|C08022	369.1994994	-1	[M+H-H2O]+	GGCSSNBKKAUURC-UHFFFAOYSA-N	C22H30N2O2S	CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC3=CC=CS3)COC	Anilides	190.9760232
Sufentanil|C08022	409.1920994	-1	[M+Na]+	GGCSSNBKKAUURC-UHFFFAOYSA-N	C22H30N2O2S	CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC3=CC=CS3)COC	Anilides	196.4562812
Sufentanil|C08022	404.2366994	-1	[M+NH4]+	GGCSSNBKKAUURC-UHFFFAOYSA-N	C22H30N2O2S	CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC3=CC=CS3)COC	Anilides	195.7950771
Hydrocodone|C08024	300.1594437	-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	172.4542944
Hydrocodone|C08024	282.1488437	-1	[M+H-H2O]+	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	169.1964867
Hydrocodone|C08024	322.1414437	-1	[M+Na]+	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	176.3394294
Hydrocodone|C08024	317.1860437	-1	[M+NH4]+	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	175.4723939
Oxycodone hydrochloride|C08026	352.131036	-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	179.9510558
Oxycodone hydrochloride|C08026	334.120436	-1	[M+H-H2O]+	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	176.9925435
Oxycodone hydrochloride|C08026	374.113036	-1	[M+Na]+	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	183.4694614
Oxycodone hydrochloride|C08026	369.157636	-1	[M+NH4]+	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	182.685226
Nalmefene|C08027	340.1907439	-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	184.1513543
Nalmefene|C08027	322.1801439	-1	[M+H-H2O]+	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	181.3623093
Nalmefene|C08027	362.1727439	-1	[M+Na]+	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	187.4645056
Nalmefene|C08027	357.2173439	-1	[M+NH4]+	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	186.7263865
Methacycline hydrochloride|C08029	479.1215936	-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	205.0723662
Methacycline hydrochloride|C08029	461.1109936	-1	[M+H-H2O]+	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	202.8896033
Methacycline hydrochloride|C08029	501.1035936	-1	[M+Na]+	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	207.6436426
Methacycline hydrochloride|C08029	496.1481936	-1	[M+NH4]+	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	207.0729253
Erythromycin estolate|C08031	1056.649937	-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	323.1337839
Erythromycin estolate|C08031	1038.639337	-1	[M+H-H2O]+	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	323.7739753
Erythromycin estolate|C08031	1078.631937	-1	[M+Na]+	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	322.3121669
Erythromycin estolate|C08031	1073.676537	-1	[M+NH4]+	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	322.5012052
Quinupristin|C08032	1022.480461	-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	313.2658329
Quinupristin|C08032	1004.469861	-1	[M+H-H2O]+	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	313.7026527
Quinupristin|C08032	1044.462461	-1	[M+Na]+	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	312.6923748
Quinupristin|C08032	1039.507061	-1	[M+NH4]+	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	312.8254807
Dalfopristin|C08033	691.3371506	-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	255.2314474
Dalfopristin|C08033	673.3265506	-1	[M+H-H2O]+	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	254.4871669
Dalfopristin|C08033	713.3191506	-1	[M+Na]+	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	256.0693211
Dalfopristin|C08033	708.3637506	-1	[M+NH4]+	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	255.8871909
Chlorhexidine gluconate|C08038	897.3271022	-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	278.8411115
Chlorhexidine gluconate|C08038	879.3165022	-1	[M+H-H2O]+	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	279.2562404
Chlorhexidine gluconate|C08038	919.3091022	-1	[M+Na]+	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	278.2711302
Chlorhexidine gluconate|C08038	914.3537022	-1	[M+NH4]+	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	278.4056517
Hexachlorophene|C08039	404.8571956	-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	171.9509686
Hexachlorophene|C08039	386.8465956	-1	[M+H-H2O]+	ACGUYXCXAPNIKK-UHFFFAOYSA-N	C13H6Cl6O2	C1=C(C(=C(C(=C1Cl)Cl)CC2=C(C(=CC(=C2Cl)Cl)Cl)O)O)Cl	Diphenylmethanes	169.0190706
Hexachlorophene|C08039	426.8391956	-1	[M+Na]+	ACGUYXCXAPNIKK-UHFFFAOYSA-N	C13H6Cl6O2	C1=C(C(=C(C(=C1Cl)Cl)CC2=C(C(=CC(=C2Cl)Cl)Cl)O)O)Cl	Diphenylmethanes	175.4353904
Hexachlorophene|C08039	421.8837956	-1	[M+NH4]+	ACGUYXCXAPNIKK-UHFFFAOYSA-N	C13H6Cl6O2	C1=C(C(=C(C(=C1Cl)Cl)CC2=C(C(=CC(=C2Cl)Cl)Cl)O)O)Cl	Diphenylmethanes	174.6589559
Iodine aqueous|C08040	420.6844257	-1	[M+H]+	DKNPRRRKHAEUMW-UHFFFAOYSA-N	I3K	[K+].I[I-]I	NA	121.4175322
Iodine aqueous|C08040	402.6738257	-1	[M+H-H2O]+	DKNPRRRKHAEUMW-UHFFFAOYSA-N	I3K	[K+].I[I-]I	NA	119.3860012
Iodine aqueous|C08040	442.6664257	-1	[M+Na]+	DKNPRRRKHAEUMW-UHFFFAOYSA-N	I3K	[K+].I[I-]I	NA	123.8186011
Iodine aqueous|C08040	437.7110257	-1	[M+NH4]+	DKNPRRRKHAEUMW-UHFFFAOYSA-N	I3K	[K+].I[I-]I	NA	123.284879
Nitrofurazone|C08042	199.0462047	-1	[M+H]+	IAIWVQXQOWNYOU-FPYGCLRLSA-N	C6H6N4O4	C1=C(OC(=C1)[N+](=O)[O-])/C=N/NC(=O)N	Nitrofurans	141.3286166
Nitrofurazone|C08042	181.0356047	-1	[M+H-H2O]+	IAIWVQXQOWNYOU-FPYGCLRLSA-N	C6H6N4O4	C1=C(OC(=C1)[N+](=O)[O-])/C=N/NC(=O)N	Nitrofurans	137.2881322
Nitrofurazone|C08042	221.0282047	-1	[M+Na]+	IAIWVQXQOWNYOU-FPYGCLRLSA-N	C6H6N4O4	C1=C(OC(=C1)[N+](=O)[O-])/C=N/NC(=O)N	Nitrofurans	146.1719557
Nitrofurazone|C08042	216.0728047	-1	[M+NH4]+	IAIWVQXQOWNYOU-FPYGCLRLSA-N	C6H6N4O4	C1=C(OC(=C1)[N+](=O)[O-])/C=N/NC(=O)N	Nitrofurans	145.0886537
Kanamycin sulfate|C08046	583.2127378	-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	223.2544825
Kanamycin sulfate|C08046	565.2021378	-1	[M+H-H2O]+	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	222.0866371
Kanamycin sulfate|C08046	605.1947378	-1	[M+Na]+	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	224.593855
Kanamycin sulfate|C08046	600.2393378	-1	[M+NH4]+	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	224.3001673
Sulfamethizole|C08050	271.0318176	-1	[M+H]+	VACCAVUAMIDAGB-UHFFFAOYSA-N	C9H10N4O2S2	CC1=NN=C(S1)NS(=O)(=O)C2=CC=C(C=C2)N	Aminobenzenesulfonamides	159.0327343
Sulfamethizole|C08050	253.0212176	-1	[M+H-H2O]+	VACCAVUAMIDAGB-UHFFFAOYSA-N	C9H10N4O2S2	CC1=NN=C(S1)NS(=O)(=O)C2=CC=C(C=C2)N	Aminobenzenesulfonamides	155.4121752
Sulfamethizole|C08050	293.0138176	-1	[M+Na]+	VACCAVUAMIDAGB-UHFFFAOYSA-N	C9H10N4O2S2	CC1=NN=C(S1)NS(=O)(=O)C2=CC=C(C=C2)N	Aminobenzenesulfonamides	163.359151
Sulfamethizole|C08050	288.0584176	-1	[M+NH4]+	VACCAVUAMIDAGB-UHFFFAOYSA-N	C9H10N4O2S2	CC1=NN=C(S1)NS(=O)(=O)C2=CC=C(C=C2)N	Aminobenzenesulfonamides	162.3927873
Sulfacetamide sodium anhydrous|C08051	237.0304575	-1	[M+H]+	PQMSFAORUFMASU-UHFFFAOYSA-M	C8H9N2NaO3S	CC(=O)[N-]S(=O)(=O)C1=CC=C(C=C1)N.[Na+]	NA	161.595377
Sulfacetamide sodium anhydrous|C08051	219.0198575	-1	[M+H-H2O]+	PQMSFAORUFMASU-UHFFFAOYSA-M	C8H9N2NaO3S	CC(=O)[N-]S(=O)(=O)C1=CC=C(C=C1)N.[Na+]	NA	158.1275231
Sulfacetamide sodium anhydrous|C08051	259.0124575	-1	[M+Na]+	PQMSFAORUFMASU-UHFFFAOYSA-M	C8H9N2NaO3S	CC(=O)[N-]S(=O)(=O)C1=CC=C(C=C1)N.[Na+]	NA	165.7396014
Sulfacetamide sodium anhydrous|C08051	254.0570575	-1	[M+NH4]+	PQMSFAORUFMASU-UHFFFAOYSA-M	C8H9N2NaO3S	CC(=O)[N-]S(=O)(=O)C1=CC=C(C=C1)N.[Na+]	NA	164.8139076
Cinoxacin|C08052	263.0662715	-1	[M+H]+	VDUWPHTZYNWKRN-UHFFFAOYSA-N	C12H10N2O5	CCN1C2=CC3=C(C=C2C(=O)C(=N1)C(=O)O)OCO3	Cinnolines	155.9123675
Cinoxacin|C08052	245.0556715	-1	[M+H-H2O]+	VDUWPHTZYNWKRN-UHFFFAOYSA-N	C12H10N2O5	CCN1C2=CC3=C(C=C2C(=O)C(=N1)C(=O)O)OCO3	Cinnolines	152.0600578
Cinoxacin|C08052	285.0482715	-1	[M+Na]+	VDUWPHTZYNWKRN-UHFFFAOYSA-N	C12H10N2O5	CCN1C2=CC3=C(C=C2C(=O)C(=N1)C(=O)O)OCO3	Cinnolines	160.5223471
Cinoxacin|C08052	280.0928715	-1	[M+NH4]+	VDUWPHTZYNWKRN-UHFFFAOYSA-N	C12H10N2O5	CCN1C2=CC3=C(C=C2C(=O)C(=N1)C(=O)O)OCO3	Cinnolines	159.4919965
Lomefloxacin hydrochloride|C08053	388.1234258	-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	184.4612834
Lomefloxacin hydrochloride|C08053	370.1128258	-1	[M+H-H2O]+	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	181.6108254
Lomefloxacin hydrochloride|C08053	410.1054258	-1	[M+Na]+	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	187.8461259
Lomefloxacin hydrochloride|C08053	405.1500258	-1	[M+NH4]+	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	187.0921562
Moxifloxacin hydrochloride|C08054	438.1590624	-1	[M+H]+	IDIIJJHBXUESQI-UHFFFAOYSA-N	C21H25ClFN3O4	COC1=C2C(=CC(=C1N3CC4CCCNC4C3)F)C(=O)C(=CN2C5CC5)C(=O)O.Cl	Quinoline carboxylic acids	196.2382833
Moxifloxacin hydrochloride|C08054	420.1484624	-1	[M+H-H2O]+	IDIIJJHBXUESQI-UHFFFAOYSA-N	C21H25ClFN3O4	COC1=C2C(=CC(=C1N3CC4CCCNC4C3)F)C(=O)C(=CN2C5CC5)C(=O)O.Cl	Quinoline carboxylic acids	193.9808516
Moxifloxacin hydrochloride|C08054	460.1410624	-1	[M+Na]+	IDIIJJHBXUESQI-UHFFFAOYSA-N	C21H25ClFN3O4	COC1=C2C(=CC(=C1N3CC4CCCNC4C3)F)C(=O)C(=CN2C5CC5)C(=O)O.Cl	Quinoline carboxylic acids	198.9010815
Moxifloxacin hydrochloride|C08054	455.1856624	-1	[M+NH4]+	IDIIJJHBXUESQI-UHFFFAOYSA-N	C21H25ClFN3O4	COC1=C2C(=CC(=C1N3CC4CCCNC4C3)F)C(=O)C(=CN2C5CC5)C(=O)O.Cl	Quinoline carboxylic acids	198.3096995
Aminosalicylate sodium anhydrous|C08055	176.0318374	-1	[M+H]+	FVVDKUPCWXUVNP-UHFFFAOYSA-M	C7H6NNaO3	C1=CC(=C(C=C1N)O)C(=O)[O-].[Na+]	NA	148.063334
Aminosalicylate sodium anhydrous|C08055	158.0212374	-1	[M+H-H2O]+	FVVDKUPCWXUVNP-UHFFFAOYSA-M	C7H6NNaO3	C1=CC(=C(C=C1N)O)C(=O)[O-].[Na+]	NA	144.1337517
Aminosalicylate sodium anhydrous|C08055	198.0138374	-1	[M+Na]+	FVVDKUPCWXUVNP-UHFFFAOYSA-M	C7H6NNaO3	C1=CC(=C(C=C1N)O)C(=O)[O-].[Na+]	NA	152.7743029
Aminosalicylate sodium anhydrous|C08055	193.0584374	-1	[M+NH4]+	FVVDKUPCWXUVNP-UHFFFAOYSA-M	C7H6NNaO3	C1=CC(=C(C=C1N)O)C(=O)[O-].[Na+]	NA	151.7205542
Rifapentine|C08059	877.459374	-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	286.391065
Rifapentine|C08059	859.448774	-1	[M+H-H2O]+	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	286.2749941
Rifapentine|C08059	899.441374	-1	[M+Na]+	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	286.4793839
Rifapentine|C08059	894.485974	-1	[M+NH4]+	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	286.4645637
Carbazole|C08060	168.0807994	-1	[M+H]+	UJOBWOGCFQCDNV-UHFFFAOYSA-N	C12H9N	C1=CC=C2C(=C1)C3=CC=CC=C3N2	Carbazoles	134.1231749
Carbazole|C08060	150.0701994	-1	[M+H-H2O]+	UJOBWOGCFQCDNV-UHFFFAOYSA-N	C12H9N	C1=CC=C2C(=C1)C3=CC=CC=C3N2	Carbazoles	129.404402
Carbazole|C08060	190.0627994	-1	[M+Na]+	UJOBWOGCFQCDNV-UHFFFAOYSA-N	C12H9N	C1=CC=C2C(=C1)C3=CC=CC=C3N2	Carbazoles	139.7967437
Carbazole|C08060	185.1073994	-1	[M+NH4]+	UJOBWOGCFQCDNV-UHFFFAOYSA-N	C12H9N	C1=CC=C2C(=C1)C3=CC=CC=C3N2	Carbazoles	138.5260705
2'-Aminobiphenyl-2,3-diol|C08061	202.0862787	-1	[M+H]+	WPDDFIBFWKUENN-UHFFFAOYSA-N	C12H11NO2	C1=CC=C(C(=C1)C2=C(C(=CC=C2)O)O)N	Biphenyls and derivatives	144.6809136
2'-Aminobiphenyl-2,3-diol|C08061	184.0756787	-1	[M+H-H2O]+	WPDDFIBFWKUENN-UHFFFAOYSA-N	C12H11NO2	C1=CC=C(C(=C1)C2=C(C(=CC=C2)O)O)N	Biphenyls and derivatives	140.3058135
2'-Aminobiphenyl-2,3-diol|C08061	224.0682787	-1	[M+Na]+	WPDDFIBFWKUENN-UHFFFAOYSA-N	C12H11NO2	C1=CC=C(C(=C1)C2=C(C(=CC=C2)O)O)N	Biphenyls and derivatives	149.9318255
2'-Aminobiphenyl-2,3-diol|C08061	219.1128787	-1	[M+NH4]+	WPDDFIBFWKUENN-UHFFFAOYSA-N	C12H11NO2	C1=CC=C(C(=C1)C2=C(C(=CC=C2)O)O)N	Biphenyls and derivatives	148.7567298
2-Hydroxy-6-oxo-(2'-aminophenyl)-hexa-2,4-dienoate|C08062	234.0761079	-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	152.5716398
2-Hydroxy-6-oxo-(2'-aminophenyl)-hexa-2,4-dienoate|C08062	216.0655079	-1	[M+H-H2O]+	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	148.6986611
2-Hydroxy-6-oxo-(2'-aminophenyl)-hexa-2,4-dienoate|C08062	256.0581079	-1	[M+Na]+	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	157.2088494
2-Hydroxy-6-oxo-(2'-aminophenyl)-hexa-2,4-dienoate|C08062	251.1027079	-1	[M+NH4]+	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	156.1721708
1,4-Cyclohexanedione|C08063	113.0597296	-1	[M+H]+	DCZFGQYXRKMVFG-UHFFFAOYSA-N	C6H8O2	C1CC(=O)CCC1=O	Cyclic ketones	125.006482
1,4-Cyclohexanedione|C08063	95.0491296	-1	[M+H-H2O]+	DCZFGQYXRKMVFG-UHFFFAOYSA-N	C6H8O2	C1CC(=O)CCC1=O	Cyclic ketones	120.2011469
1,4-Cyclohexanedione|C08063	135.0417296	-1	[M+Na]+	DCZFGQYXRKMVFG-UHFFFAOYSA-N	C6H8O2	C1CC(=O)CCC1=O	Cyclic ketones	130.7894071
1,4-Cyclohexanedione|C08063	130.0863296	-1	[M+NH4]+	DCZFGQYXRKMVFG-UHFFFAOYSA-N	C6H8O2	C1CC(=O)CCC1=O	Cyclic ketones	129.493732
Saponarin|C08064	595.1657705	-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	233.9999099
Saponarin|C08064	577.1551705	-1	[M+H-H2O]+	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	232.5128216
Saponarin|C08064	617.1477705	-1	[M+Na]+	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	235.7266651
Saponarin|C08064	612.1923705	-1	[M+NH4]+	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	235.345871
Butoconazole|C08065	411.0251027	-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	188.7340499
Butoconazole|C08065	393.0145027	-1	[M+H-H2O]+	SWLMUYACZKCSHZ-UHFFFAOYSA-N	C19H17Cl3N2S	C1=CC(=C(C(=C1)Cl)SC(CCC2=CC=C(C=C2)Cl)CN3C=CN=C3)Cl	Phenylbutylamines	186.1353229
Butoconazole|C08065	433.0071027	-1	[M+Na]+	SWLMUYACZKCSHZ-UHFFFAOYSA-N	C19H17Cl3N2S	C1=CC(=C(C(=C1)Cl)SC(CCC2=CC=C(C=C2)Cl)CN3C=CN=C3)Cl	Phenylbutylamines	191.8124018
Butoconazole|C08065	428.0517027	-1	[M+NH4]+	SWLMUYACZKCSHZ-UHFFFAOYSA-N	C19H17Cl3N2S	C1=CC(=C(C(=C1)Cl)SC(CCC2=CC=C(C=C2)Cl)CN3C=CN=C3)Cl	Phenylbutylamines	191.1274462
Butoconazole nitrate|C08066	474.0207456	-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	199.3825746
Butoconazole nitrate|C08066	456.0101456	-1	[M+H-H2O]+	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	197.1623517
Butoconazole nitrate|C08066	496.0027456	-1	[M+Na]+	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	201.999185
Butoconazole nitrate|C08066	491.0473456	-1	[M+NH4]+	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	201.4182864
Butenafine|C08067	318.2216501	-1	[M+H]+	ABJKWBDEJIDSJZ-UHFFFAOYSA-N	C23H27N	CC(C)(C)C1=CC=C(C=C1)CN(C)CC2=CC=CC3=CC=CC=C32	Naphthalenes	179.4422991
Butenafine|C08067	300.2110501	-1	[M+H-H2O]+	ABJKWBDEJIDSJZ-UHFFFAOYSA-N	C23H27N	CC(C)(C)C1=CC=C(C=C1)CN(C)CC2=CC=CC3=CC=CC=C32	Naphthalenes	176.2498896
Butenafine|C08067	340.2036501	-1	[M+Na]+	ABJKWBDEJIDSJZ-UHFFFAOYSA-N	C23H27N	CC(C)(C)C1=CC=C(C=C1)CN(C)CC2=CC=CC3=CC=CC=C32	Naphthalenes	183.2510316
Butenafine|C08067	335.2482501	-1	[M+NH4]+	ABJKWBDEJIDSJZ-UHFFFAOYSA-N	C23H27N	CC(C)(C)C1=CC=C(C=C1)CN(C)CC2=CC=CC3=CC=CC=C32	Naphthalenes	182.4008887
Econazole|C08068	381.0322963	-1	[M+H]+	LEZWWPYKPKIXLL-UHFFFAOYSA-N	C18H15Cl3N2O	C1=CC(=CC=C1COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl	Benzylethers	182.1928536
Econazole|C08068	363.0216963	-1	[M+H-H2O]+	LEZWWPYKPKIXLL-UHFFFAOYSA-N	C18H15Cl3N2O	C1=CC(=CC=C1COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl	Benzylethers	179.3194394
Econazole|C08068	403.0142963	-1	[M+Na]+	LEZWWPYKPKIXLL-UHFFFAOYSA-N	C18H15Cl3N2O	C1=CC(=CC=C1COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl	Benzylethers	185.6055921
Econazole|C08068	398.0588963	-1	[M+NH4]+	LEZWWPYKPKIXLL-UHFFFAOYSA-N	C18H15Cl3N2O	C1=CC(=CC=C1COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl	Benzylethers	184.8453469
Econazole nitrate|C08069	444.0279392	-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	193.0873062
Econazole nitrate|C08069	426.0173392	-1	[M+H-H2O]+	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	190.6064244
Econazole nitrate|C08069	466.0099392	-1	[M+Na]+	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	196.0205943
Econazole nitrate|C08069	461.0545392	-1	[M+NH4]+	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	195.3684541
Miconazole nitrate|C08070	477.9889668	-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	196.5728979
Miconazole nitrate|C08070	459.9783668	-1	[M+H-H2O]+	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	194.3208474
Miconazole nitrate|C08070	499.9709668	-1	[M+Na]+	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	199.2275
Miconazole nitrate|C08070	495.0155668	-1	[M+NH4]+	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	198.6381192
Naftifine|C08071	288.1746998	-1	[M+H]+	OZGNYLLQHRPOBR-DHZHZOJOSA-N	C21H21N	CN(C/C=C/C1=CC=CC=C1)CC2=CC=CC3=CC=CC=C32	Naphthalenes	171.5120447
Naftifine|C08071	270.1640998	-1	[M+H-H2O]+	OZGNYLLQHRPOBR-DHZHZOJOSA-N	C21H21N	CN(C/C=C/C1=CC=CC=C1)CC2=CC=CC3=CC=CC=C32	Naphthalenes	167.927076
Naftifine|C08071	310.1566998	-1	[M+Na]+	OZGNYLLQHRPOBR-DHZHZOJOSA-N	C21H21N	CN(C/C=C/C1=CC=CC=C1)CC2=CC=CC3=CC=CC=C32	Naphthalenes	175.7964102
Naftifine|C08071	305.2012998	-1	[M+NH4]+	OZGNYLLQHRPOBR-DHZHZOJOSA-N	C21H21N	CN(C/C=C/C1=CC=CC=C1)CC2=CC=CC3=CC=CC=C32	Naphthalenes	174.8393903
Naftifine hydrochloride|C08072	324.1513776	-1	[M+H]+	OLUNPKFOFGZHRT-YGCVIUNWSA-N	C21H22ClN	CN(C/C=C/C1=CC=CC=C1)CC2=CC=CC3=CC=CC=C32.Cl	Naphthalenes	176.9388025
Naftifine hydrochloride|C08072	306.1407776	-1	[M+H-H2O]+	OLUNPKFOFGZHRT-YGCVIUNWSA-N	C21H22ClN	CN(C/C=C/C1=CC=CC=C1)CC2=CC=CC3=CC=CC=C32.Cl	Naphthalenes	173.5309189
Naftifine hydrochloride|C08072	346.1333776	-1	[M+Na]+	OLUNPKFOFGZHRT-YGCVIUNWSA-N	C21H22ClN	CN(C/C=C/C1=CC=CC=C1)CC2=CC=CC3=CC=CC=C32.Cl	Naphthalenes	181.0055298
Naftifine hydrochloride|C08072	341.1779776	-1	[M+NH4]+	OLUNPKFOFGZHRT-YGCVIUNWSA-N	C21H22ClN	CN(C/C=C/C1=CC=CC=C1)CC2=CC=CC3=CC=CC=C32.Cl	Naphthalenes	180.0977103
Natamycin|C08073	666.3120409	-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	258.8087592
Natamycin|C08073	648.3014409	-1	[M+H-H2O]+	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	257.6123094
Natamycin|C08073	688.2940409	-1	[M+Na]+	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	260.1919669
Natamycin|C08073	683.3386409	-1	[M+NH4]+	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	259.8875388
Oxiconazole|C08074	427.9885729	-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	188.7041317
Oxiconazole|C08074	409.9779729	-1	[M+H-H2O]+	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	186.1375191
Oxiconazole|C08074	449.9705729	-1	[M+Na]+	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	191.7423158
Oxiconazole|C08074	445.0151729	-1	[M+NH4]+	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	191.0665067
Oxiconazole nitrate|C08075	490.9842158	-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	199.046002
Oxiconazole nitrate|C08075	472.9736158	-1	[M+H-H2O]+	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	196.8578435
Oxiconazole nitrate|C08075	512.9662158	-1	[M+Na]+	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	201.6226347
Oxiconazole nitrate|C08075	508.0108158	-1	[M+NH4]+	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	201.0508274
Sulconazole|C08076	397.0094526	-1	[M+H]+	AFNXATANNDIXLG-UHFFFAOYSA-N	C18H15Cl3N2S	C1=CC(=CC=C1CSC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl	Dichlorobenzenes	184.121168
Sulconazole|C08076	378.9988526	-1	[M+H-H2O]+	AFNXATANNDIXLG-UHFFFAOYSA-N	C18H15Cl3N2S	C1=CC(=CC=C1CSC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl	Dichlorobenzenes	181.4477781
Sulconazole|C08076	418.9914526	-1	[M+Na]+	AFNXATANNDIXLG-UHFFFAOYSA-N	C18H15Cl3N2S	C1=CC(=CC=C1CSC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl	Dichlorobenzenes	187.2905888
Sulconazole|C08076	414.0360526	-1	[M+NH4]+	AFNXATANNDIXLG-UHFFFAOYSA-N	C18H15Cl3N2S	C1=CC(=CC=C1CSC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl	Dichlorobenzenes	186.5851117
Terbinafine|C08079	292.206	-1	[M+H]+	DOMXUEMWDBAQBQ-WEVVVXLNSA-N	C21H25N	CC(C)(C)C#C/C=C/CN(C)CC1=CC=CC2=CC=CC=C21	Naphthalenes	172.4163099
Terbinafine|C08079	274.1954	-1	[M+H-H2O]+	DOMXUEMWDBAQBQ-WEVVVXLNSA-N	C21H25N	CC(C)(C)C#C/C=C/CN(C)CC1=CC=CC2=CC=CC=C21	Naphthalenes	169.21113
Terbinafine|C08079	314.188	-1	[M+Na]+	DOMXUEMWDBAQBQ-WEVVVXLNSA-N	C21H25N	CC(C)(C)C#C/C=C/CN(C)CC1=CC=CC2=CC=CC=C21	Naphthalenes	176.2413224
Terbinafine|C08079	309.2326	-1	[M+NH4]+	DOMXUEMWDBAQBQ-WEVVVXLNSA-N	C21H25N	CC(C)(C)C#C/C=C/CN(C)CC1=CC=CC2=CC=CC=C21	Naphthalenes	175.3874451
Terconazole|C08080	532.1876955	-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	223.1841641
Terconazole|C08080	514.1770955	-1	[M+H-H2O]+	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	221.6622977
Terconazole|C08080	554.1696955	-1	[M+Na]+	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	224.9539596
Terconazole|C08080	549.2142955	-1	[M+NH4]+	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	224.5634106
Tioconazole|C08082	386.9887172	-1	[M+H]+	QXHHHPZILQDDPS-UHFFFAOYSA-N	C16H13Cl3N2OS	C1=CC(=C(C=C1Cl)Cl)C(CN2C=CN=C2)OCC3=C(SC=C3)Cl	Benzylethers	180.2490056
Tioconazole|C08082	368.9781172	-1	[M+H-H2O]+	QXHHHPZILQDDPS-UHFFFAOYSA-N	C16H13Cl3N2OS	C1=CC(=C(C=C1Cl)Cl)C(CN2C=CN=C2)OCC3=C(SC=C3)Cl	Benzylethers	177.4169267
Tioconazole|C08082	408.9707172	-1	[M+Na]+	QXHHHPZILQDDPS-UHFFFAOYSA-N	C16H13Cl3N2OS	C1=CC(=C(C=C1Cl)Cl)C(CN2C=CN=C2)OCC3=C(SC=C3)Cl	Benzylethers	183.6112442
Tioconazole|C08082	404.0153172	-1	[M+NH4]+	QXHHHPZILQDDPS-UHFFFAOYSA-N	C16H13Cl3N2OS	C1=CC(=C(C=C1Cl)Cl)C(CN2C=CN=C2)OCC3=C(SC=C3)Cl	Benzylethers	182.8623868
Amprenavir|C08086	506.2319571	-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	219.6399527
Amprenavir|C08086	488.2213571	-1	[M+H-H2O]+	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	217.832603
Amprenavir|C08086	528.2139571	-1	[M+Na]+	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	221.7564553
Amprenavir|C08086	523.2585571	-1	[M+NH4]+	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	221.2879206
Delavirdine mesylate|C08087	553.189775	-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	223.8706326
Delavirdine mesylate|C08087	535.179175	-1	[M+H-H2O]+	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	222.5115249
Delavirdine mesylate|C08087	575.171775	-1	[M+Na]+	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	225.4409796
Delavirdine mesylate|C08087	570.216375	-1	[M+NH4]+	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	225.0954646
Efavirenz|C08088	316.0346909	-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	166.1244314
Efavirenz|C08088	298.0240909	-1	[M+H-H2O]+	XPOQHMRABVBWPR-ZDUSSCGKSA-N	C14H9ClF3NO2	C1CC1C#C[C@]2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F	Benzoxazines	162.6044305
Efavirenz|C08088	338.0166909	-1	[M+Na]+	XPOQHMRABVBWPR-ZDUSSCGKSA-N	C14H9ClF3NO2	C1CC1C#C[C@]2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F	Benzoxazines	170.326686
Efavirenz|C08088	333.0612909	-1	[M+NH4]+	XPOQHMRABVBWPR-ZDUSSCGKSA-N	C14H9ClF3NO2	C1CC1C#C[C@]2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F	Benzoxazines	169.3884437
Indinavir sulfate|C08089	712.3374849	-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	260.9087755
Indinavir sulfate|C08089	694.3268849	-1	[M+H-H2O]+	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	260.4016929
Indinavir sulfate|C08089	734.3194849	-1	[M+Na]+	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	261.4542701
Indinavir sulfate|C08089	729.3640849	-1	[M+NH4]+	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	261.3383209
Dienestrol|C08090	267.13798	-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	162.9039502
Dienestrol|C08090	249.12738	-1	[M+H-H2O]+	NFDFQCUYFHCNBW-SCGPFSFSSA-N	C18H18O2	C/C=C(/C(=C/C)/C1=CC=C(C=C1)O)\C2=CC=C(C=C2)O	Stilbenes	158.9925084
Dienestrol|C08090	289.11998	-1	[M+Na]+	NFDFQCUYFHCNBW-SCGPFSFSSA-N	C18H18O2	C/C=C(/C(=C/C)/C1=CC=C(C=C1)O)\C2=CC=C(C=C2)O	Stilbenes	167.5874529
Dienestrol|C08090	284.16458	-1	[M+NH4]+	NFDFQCUYFHCNBW-SCGPFSFSSA-N	C18H18O2	C/C=C(/C(=C/C)/C1=CC=C(C=C1)O)\C2=CC=C(C=C2)O	Stilbenes	166.5403986
Nelfinavir mesylate|C08091	664.3084933	-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	248.8583487
Nelfinavir mesylate|C08091	646.2978933	-1	[M+H-H2O]+	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	248.3770062
Nelfinavir mesylate|C08091	686.2904933	-1	[M+Na]+	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	249.3686083
Nelfinavir mesylate|C08091	681.3350933	-1	[M+NH4]+	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	249.2609698
Oseltamivir|C08092	313.2122076	-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	179.4368053
Oseltamivir|C08092	295.2016076	-1	[M+H-H2O]+	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	176.6006069
Oseltamivir|C08092	335.1942076	-1	[M+Na]+	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	182.8079701
Oseltamivir|C08092	330.2388076	-1	[M+NH4]+	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	182.0567316
Oseltamivir phosphate|C08093	411.1891028	-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	200.5218283
Oseltamivir phosphate|C08093	393.1785028	-1	[M+H-H2O]+	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	198.2444429
Oseltamivir phosphate|C08093	433.1711028	-1	[M+Na]+	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	203.2100908
Oseltamivir phosphate|C08093	428.2157028	-1	[M+NH4]+	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	202.6128642
Rimantadine hydrochloride|C08094	216.1513776	-1	[M+H]+	OZBDFBJXRJWNAV-UHFFFAOYSA-N	C12H22ClN	CC(C12CC3CC(C1)CC(C3)C2)N.Cl	Monoalkylamines	149.4880395
Rimantadine hydrochloride|C08094	198.1407776	-1	[M+H-H2O]+	OZBDFBJXRJWNAV-UHFFFAOYSA-N	C12H22ClN	CC(C12CC3CC(C1)CC(C3)C2)N.Cl	Monoalkylamines	145.6526452
Rimantadine hydrochloride|C08094	238.1333776	-1	[M+Na]+	OZBDFBJXRJWNAV-UHFFFAOYSA-N	C12H22ClN	CC(C12CC3CC(C1)CC(C3)C2)N.Cl	Monoalkylamines	154.0801536
Rimantadine hydrochloride|C08094	233.1779776	-1	[M+NH4]+	OZBDFBJXRJWNAV-UHFFFAOYSA-N	C12H22ClN	CC(C12CC3CC(C1)CC(C3)C2)N.Cl	Monoalkylamines	153.0535669
Zanamivir|C08095	333.1404991	-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	175.2877571
Zanamivir|C08095	315.1298991	-1	[M+H-H2O]+	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	172.2638158
Zanamivir|C08095	355.1224991	-1	[M+Na]+	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	178.8858316
Zanamivir|C08095	350.1670991	-1	[M+NH4]+	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	178.0836574
Cefazolin sodium|C08098	477.0192583	-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	208.0877497
Cefazolin sodium|C08098	459.0086583	-1	[M+H-H2O]+	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	206.3779934
Cefazolin sodium|C08098	499.0012583	-1	[M+Na]+	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	210.0843726
Cefazolin sodium|C08098	494.0458583	-1	[M+NH4]+	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	209.6429368
Cephalexin monohydrate|C08099	366.1118419	-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	182.6044267
Cephalexin monohydrate|C08099	348.1012419	-1	[M+H-H2O]+	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	179.8158065
Cephalexin monohydrate|C08099	388.0938419	-1	[M+Na]+	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	185.9140853
Cephalexin monohydrate|C08099	383.1384419	-1	[M+NH4]+	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	185.1770372
Cephalothin sodium|C08100	419.0342226	-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	199.994717
Cephalothin sodium|C08100	401.0236226	-1	[M+H-H2O]+	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	197.8667552
Cephalothin sodium|C08100	441.0162226	-1	[M+Na]+	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	202.5005846
Cephalothin sodium|C08100	436.0608226	-1	[M+NH4]+	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	201.9444747
Cephapirin sodium|C08101	446.0451216	-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	205.2173688
Cephapirin sodium|C08101	428.0345216	-1	[M+H-H2O]+	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	203.2830908
Cephapirin sodium|C08101	468.0271216	-1	[M+Na]+	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	207.4872271
Cephapirin sodium|C08101	463.0717216	-1	[M+NH4]+	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	206.9842784
Cefamandole nafate|C08102	513.0621687	-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	218.0619022
Cefamandole nafate|C08102	495.0515687	-1	[M+H-H2O]+	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	216.4455227
Cefamandole nafate|C08102	535.0441687	-1	[M+Na]+	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	219.9445803
Cefamandole nafate|C08102	530.0887687	-1	[M+NH4]+	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	219.5288246
Cefmetazole|C08103	472.0526298	-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	196.8243773
Cefmetazole|C08103	454.0420298	-1	[M+H-H2O]+	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	195.1133275
Cefmetazole|C08103	494.0346298	-1	[M+Na]+	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	198.8225412
Cefmetazole|C08103	489.0792298	-1	[M+NH4]+	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	198.3807614
Cefmetazole sodium|C08104	494.034574	-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	208.9714378
Cefmetazole sodium|C08104	476.023974	-1	[M+H-H2O]+	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	207.4529248
Cefmetazole sodium|C08104	516.016574	-1	[M+Na]+	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	210.7360506
Cefmetazole sodium|C08104	511.061174	-1	[M+NH4]+	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	210.3467772
Cefonicid sodium|C08105	587.0060132	-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	223.782274
Cefonicid sodium|C08105	568.9954132	-1	[M+H-H2O]+	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	222.5659198
Cefonicid sodium|C08105	608.9880132	-1	[M+Na]+	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	225.1780107
Cefonicid sodium|C08105	604.0326132	-1	[M+NH4]+	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	224.8718899
Cefoxitin sodium|C08106	450.0400363	-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	204.8696347
Cefoxitin sodium|C08106	432.0294363	-1	[M+H-H2O]+	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	202.9186859
Cefoxitin sodium|C08106	472.0220363	-1	[M+Na]+	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	207.159674
Cefoxitin sodium|C08106	467.0666363	-1	[M+NH4]+	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	206.6521917
Cefuroxime axetil|C08107	511.1129641	-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	209.5769289
Cefuroxime axetil|C08107	493.1023641	-1	[M+H-H2O]+	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	207.866262
Cefuroxime axetil|C08107	533.0949641	-1	[M+Na]+	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	211.5740013
Cefuroxime axetil|C08107	528.1395641	-1	[M+NH4]+	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	211.1325246
Cefuroxime sodium|C08108	447.0581288	-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	205.5391549
Cefuroxime sodium|C08108	429.0475288	-1	[M+H-H2O]+	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	203.480513
Cefuroxime sodium|C08108	469.0401288	-1	[M+Na]+	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	207.9599057
Cefuroxime sodium|C08108	464.0847288	-1	[M+NH4]+	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	207.4230294
Loracarbef monohydrate|C08109	368.1007985	-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	182.5279297
Loracarbef monohydrate|C08109	350.0901985	-1	[M+H-H2O]+	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	179.6647638
Loracarbef monohydrate|C08109	390.0827985	-1	[M+Na]+	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	185.9280682
Loracarbef monohydrate|C08109	385.1273985	-1	[M+NH4]+	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	185.1706729
Cefdinir|C08110	396.0431106	-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	184.9073172
Cefdinir|C08110	378.0325106	-1	[M+H-H2O]+	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	182.4193773
Cefdinir|C08110	418.0251106	-1	[M+Na]+	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	187.8503164
Cefdinir|C08110	413.0697106	-1	[M+NH4]+	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	187.1958854
Cefepime|C08111	481.1322601	-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	204.3932081
Cefepime|C08111	463.1216601	-1	[M+H-H2O]+	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	202.7604573
Cefepime|C08111	503.1142601	-1	[M+Na]+	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	206.2971862
Cefepime|C08111	498.1588601	-1	[M+NH4]+	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	205.8765043
Cefoperazone sodium|C08112	668.1316453	-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	241.2950227
Cefoperazone sodium|C08112	650.1210453	-1	[M+H-H2O]+	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	240.5749905
Cefoperazone sodium|C08112	690.1136453	-1	[M+Na]+	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	242.0918605
Cefoperazone sodium|C08112	685.1582453	-1	[M+NH4]+	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	241.9200773
Cefotaxime sodium|C08113	478.0461843	-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	208.2460234
Cefotaxime sodium|C08113	460.0355843	-1	[M+H-H2O]+	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	206.5374659
Cefotaxime sodium|C08113	500.0281843	-1	[M+Na]+	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	210.2410621
Cefotaxime sodium|C08113	495.0727843	-1	[M+NH4]+	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	209.7999948
Cefpodoxime|C08114	428.0693254	-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	191.0132949
Cefpodoxime|C08114	410.0587254	-1	[M+H-H2O]+	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	188.8531246
Cefpodoxime|C08114	450.0513254	-1	[M+Na]+	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	193.5572032
Cefpodoxime|C08114	445.0959254	-1	[M+NH4]+	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	192.9926391
Cefpodoxime proxetil|C08115	558.1323197	-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	218.597347
Cefpodoxime proxetil|C08115	540.1217197	-1	[M+H-H2O]+	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	217.4629745
Cefpodoxime proxetil|C08115	580.1143197	-1	[M+Na]+	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	219.8953526
Cefpodoxime proxetil|C08115	575.1589197	-1	[M+NH4]+	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	219.61104
Ceftibuten|C08117	411.0427763	-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	186.9612876
Ceftibuten|C08117	393.0321763	-1	[M+H-H2O]+	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	184.590809
Ceftibuten|C08117	433.0247763	-1	[M+Na]+	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	189.7611864
Ceftibuten|C08117	428.0693763	-1	[M+NH4]+	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	189.1389861
Ceftizoxime sodium|C08118	406.0250549	-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	196.5119526
Ceftizoxime sodium|C08118	388.0144549	-1	[M+H-H2O]+	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	194.2665847
Ceftizoxime sodium|C08118	428.0070549	-1	[M+Na]+	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	199.1604118
Ceftizoxime sodium|C08118	423.0516549	-1	[M+NH4]+	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	198.5722283
Bacampicillin|C08122	466.1642714	-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	204.3828226
Bacampicillin|C08122	448.1536714	-1	[M+H-H2O]+	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	202.6284128
Bacampicillin|C08122	488.1462714	-1	[M+Na]+	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	206.4343669
Bacampicillin|C08122	483.1908714	-1	[M+NH4]+	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	205.9805106
Bacampicillin hydrochloride|C08123	502.1409491	-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	207.4550201
Bacampicillin hydrochloride|C08123	484.1303491	-1	[M+H-H2O]+	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	205.8509536
Bacampicillin hydrochloride|C08123	524.1229491	-1	[M+Na]+	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	209.3232827
Bacampicillin hydrochloride|C08123	519.1675491	-1	[M+NH4]+	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	208.9107178
Nafcillin sodium|C08124	437.1141872	-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	208.3606736
Nafcillin sodium|C08124	419.1035872	-1	[M+H-H2O]+	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	206.3298092
Nafcillin sodium|C08124	459.0961872	-1	[M+Na]+	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	210.7492292
Nafcillin sodium|C08124	454.1407872	-1	[M+NH4]+	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	210.2194469
Penicillin V|C08126	351.1009428	-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	178.193667
Penicillin V|C08126	333.0903428	-1	[M+H-H2O]+	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	175.5007323
Penicillin V|C08126	373.0829428	-1	[M+Na]+	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	181.3878156
Penicillin V|C08126	368.1275428	-1	[M+NH4]+	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	180.676684
Paricalcitol|C08127	417.3363456	-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	208.3066897
Paricalcitol|C08127	399.3257456	-1	[M+H-H2O]+	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	206.1190243
Paricalcitol|C08127	439.3183456	-1	[M+Na]+	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	210.894643
Paricalcitol|C08127	434.3629456	-1	[M+NH4]+	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	210.3191445
Calcium carbonate|C08129	100.9546348	-1	[M+H]+	VTYYLEPIZMXCLO-UHFFFAOYSA-L	CCaO3	C(=O)([O-])[O-].[Ca+2]	NA	106.1069205
Calcium carbonate|C08129	82.94403484	-1	[M+H-H2O]+	VTYYLEPIZMXCLO-UHFFFAOYSA-L	CCaO3	C(=O)([O-])[O-].[Ca+2]	NA	102.2354628
Calcium carbonate|C08129	122.9366348	-1	[M+Na]+	VTYYLEPIZMXCLO-UHFFFAOYSA-L	CCaO3	C(=O)([O-])[O-].[Ca+2]	NA	110.7634926
Calcium carbonate|C08129	117.9812348	-1	[M+NH4]+	VTYYLEPIZMXCLO-UHFFFAOYSA-L	CCaO3	C(=O)([O-])[O-].[Ca+2]	NA	109.7204229
Calcium chloride anhydrous|C08130	110.9075963	-1	[M+H]+	UXVMQQNJUSDDNG-UHFFFAOYSA-L	CaCl2	[Cl-].[Cl-].[Ca+2]	NA	127.0688387
Calcium chloride anhydrous|C08130	92.8969963	-1	[M+H-H2O]+	UXVMQQNJUSDDNG-UHFFFAOYSA-L	CaCl2	[Cl-].[Cl-].[Ca+2]	NA	123.4255062
Calcium chloride anhydrous|C08130	132.8895963	-1	[M+Na]+	UXVMQQNJUSDDNG-UHFFFAOYSA-L	CaCl2	[Cl-].[Cl-].[Ca+2]	NA	131.4544797
Calcium chloride anhydrous|C08130	127.9341963	-1	[M+NH4]+	UXVMQQNJUSDDNG-UHFFFAOYSA-L	CaCl2	[Cl-].[Cl-].[Ca+2]	NA	130.4717613
Calcium gluconate|C08133	431.0708465	-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	198.9227535
Calcium gluconate|C08133	413.0602465	-1	[M+H-H2O]+	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	196.927598
Calcium gluconate|C08133	453.0528465	-1	[M+Na]+	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	201.2685432
Calcium gluconate|C08133	448.0974465	-1	[M+NH4]+	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	200.7483235
Tricalcium phosphate|C08136	310.8019132	-1	[M+H]+	QORWJWZARLRLPR-UHFFFAOYSA-H	Ca3O8P2	[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[Ca+2].[Ca+2].[Ca+2]	NA	159.4762944
Tricalcium phosphate|C08136	292.7913132	-1	[M+H-H2O]+	QORWJWZARLRLPR-UHFFFAOYSA-H	Ca3O8P2	[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[Ca+2].[Ca+2].[Ca+2]	NA	156.3601219
Tricalcium phosphate|C08136	332.7839132	-1	[M+Na]+	QORWJWZARLRLPR-UHFFFAOYSA-H	Ca3O8P2	[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[Ca+2].[Ca+2].[Ca+2]	NA	163.1945167
Tricalcium phosphate|C08136	327.8285132	-1	[M+NH4]+	QORWJWZARLRLPR-UHFFFAOYSA-H	Ca3O8P2	[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[Ca+2].[Ca+2].[Ca+2]	NA	162.3645356
Tiludronic acid|C08141	318.93566	-1	[M+H]+	DKJJVAGXPKPDRL-UHFFFAOYSA-N	C7H9ClO6P2S	C1=CC(=CC=C1SC(P(=O)(O)O)P(=O)(O)O)Cl	Bisphosphonates	160.2174388
Tiludronic acid|C08141	300.92506	-1	[M+H-H2O]+	DKJJVAGXPKPDRL-UHFFFAOYSA-N	C7H9ClO6P2S	C1=CC(=CC=C1SC(P(=O)(O)O)P(=O)(O)O)Cl	Bisphosphonates	157.1302728
Tiludronic acid|C08141	340.91766	-1	[M+Na]+	DKJJVAGXPKPDRL-UHFFFAOYSA-N	C7H9ClO6P2S	C1=CC(=CC=C1SC(P(=O)(O)O)P(=O)(O)O)Cl	Bisphosphonates	163.8923432
Tiludronic acid|C08141	335.96226	-1	[M+NH4]+	DKJJVAGXPKPDRL-UHFFFAOYSA-N	C7H9ClO6P2S	C1=CC(=CC=C1SC(P(=O)(O)O)P(=O)(O)O)Cl	Bisphosphonates	163.0728842
Diethylstilbestrol diphosphate|C08145	429.0862911	-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	200.9749602
Diethylstilbestrol diphosphate|C08145	411.0756911	-1	[M+H-H2O]+	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	198.3739167
Diethylstilbestrol diphosphate|C08145	451.0682911	-1	[M+Na]+	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	204.0562041
Diethylstilbestrol diphosphate|C08145	446.1128911	-1	[M+NH4]+	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	203.3705886
Linezolid|C08146	338.1510845	-1	[M+H]+	TYZROVQLWOKYKF-ZDUSSCGKSA-N	C16H20FN3O4	CC(=O)NC[C@H]1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F	Phenylmorpholines	176.9760609
Linezolid|C08146	320.1404845	-1	[M+H-H2O]+	TYZROVQLWOKYKF-ZDUSSCGKSA-N	C16H20FN3O4	CC(=O)NC[C@H]1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F	Phenylmorpholines	174.0625231
Linezolid|C08146	360.1330845	-1	[M+Na]+	TYZROVQLWOKYKF-ZDUSSCGKSA-N	C16H20FN3O4	CC(=O)NC[C@H]1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F	Phenylmorpholines	180.4391493
Linezolid|C08146	355.1776845	-1	[M+NH4]+	TYZROVQLWOKYKF-ZDUSSCGKSA-N	C16H20FN3O4	CC(=O)NC[C@H]1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F	Phenylmorpholines	179.6674253
Hydroxyprogesterone caproate|C08148	429.2999601	-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	208.4573317
Hydroxyprogesterone caproate|C08148	411.2893601	-1	[M+H-H2O]+	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	206.5980279
Hydroxyprogesterone caproate|C08148	451.2819601	-1	[M+Na]+	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	210.6447605
Hydroxyprogesterone caproate|C08148	446.3265601	-1	[M+NH4]+	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	210.159522
Levonorgestrel|C08149	313.2162304	-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	180.3677594
Levonorgestrel|C08149	295.2056304	-1	[M+H-H2O]+	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	177.3418338
Levonorgestrel|C08149	335.1982304	-1	[M+Na]+	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	183.9716723
Levonorgestrel|C08149	330.2428304	-1	[M+NH4]+	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	183.1678549
Medroxyprogesterone acetate|C08150	387.2530098	-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	194.7322167
Medroxyprogesterone acetate|C08150	369.2424098	-1	[M+H-H2O]+	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	192.3231554
Medroxyprogesterone acetate|C08150	409.2350098	-1	[M+Na]+	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	197.587092
Medroxyprogesterone acetate|C08150	404.2796098	-1	[M+NH4]+	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	196.9517435
Megestrol acetate|C08151	385.2373598	-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	194.1779267
Megestrol acetate|C08151	367.2267598	-1	[M+H-H2O]+	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	191.6943645
Megestrol acetate|C08151	407.2193598	-1	[M+Na]+	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	197.1231873
Megestrol acetate|C08151	402.2639598	-1	[M+NH4]+	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	196.467517
Norethindrone acetate|C08152	341.211145	-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	185.6868218
Norethindrone acetate|C08152	323.200545	-1	[M+H-H2O]+	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	182.8645448
Norethindrone acetate|C08152	363.193145	-1	[M+Na]+	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	189.0426488
Norethindrone acetate|C08152	358.237745	-1	[M+NH4]+	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	188.2947064
Nandrolone decanoate|C08154	429.3363456	-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	212.5877508
Nandrolone decanoate|C08154	411.3257456	-1	[M+H-H2O]+	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	211.0035385
Nandrolone decanoate|C08154	451.3183456	-1	[M+Na]+	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	214.4377298
Nandrolone decanoate|C08154	446.3629456	-1	[M+NH4]+	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	214.0287203
Nandrolone phenpropionate|C08155	407.2580952	-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	205.661045
Nandrolone phenpropionate|C08155	389.2474952	-1	[M+H-H2O]+	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	203.5512413
Nandrolone phenpropionate|C08155	429.2400952	-1	[M+Na]+	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	208.1474879
Nandrolone phenpropionate|C08155	424.2846952	-1	[M+NH4]+	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	207.5954941
Testosterone cypionate|C08156	413.3050455	-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	208.732975
Testosterone cypionate|C08156	395.2944455	-1	[M+H-H2O]+	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	206.8362335
Testosterone cypionate|C08156	435.2870455	-1	[M+Na]+	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	210.9628134
Testosterone cypionate|C08156	430.3316455	-1	[M+NH4]+	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	210.4683315
Testosterone enanthate|C08157	401.3050455	-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	205.9615066
Testosterone enanthate|C08157	383.2944455	-1	[M+H-H2O]+	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	204.0620726
Testosterone enanthate|C08157	423.2870455	-1	[M+Na]+	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	208.1954553
Testosterone enanthate|C08157	418.3316455	-1	[M+NH4]+	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	207.6999684
Testosterone propionate|C08158	345.2424451	-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	189.6702354
Testosterone propionate|C08158	327.2318451	-1	[M+H-H2O]+	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	187.0838533
Testosterone propionate|C08158	367.2244451	-1	[M+Na]+	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	192.7389426
Testosterone propionate|C08158	362.2690451	-1	[M+NH4]+	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	192.0556449
Anastrozole|C08159	294.1713458	-1	[M+H]+	YBBLVLTVTVSKRW-UHFFFAOYSA-N	C17H19N5	CC(C)(C#N)C1=CC(=CC(=C1)CN2C=NC=N2)C(C)(C)C#N	Phenylpropanes	167.5329259
Anastrozole|C08159	276.1607458	-1	[M+H-H2O]+	YBBLVLTVTVSKRW-UHFFFAOYSA-N	C17H19N5	CC(C)(C#N)C1=CC(=CC(=C1)CN2C=NC=N2)C(C)(C)C#N	Phenylpropanes	164.1440499
Anastrozole|C08159	316.1533458	-1	[M+Na]+	YBBLVLTVTVSKRW-UHFFFAOYSA-N	C17H19N5	CC(C)(C#N)C1=CC(=CC(=C1)CN2C=NC=N2)C(C)(C)C#N	Phenylpropanes	171.5801771
Anastrozole|C08159	311.1979458	-1	[M+NH4]+	YBBLVLTVTVSKRW-UHFFFAOYSA-N	C17H19N5	CC(C)(C#N)C1=CC(=CC(=C1)CN2C=NC=N2)C(C)(C)C#N	Phenylpropanes	170.6763925
Bicalutamide|C08160	431.0683409	-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	191.9127057
Bicalutamide|C08160	413.0577409	-1	[M+H-H2O]+	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	189.4934985
Bicalutamide|C08160	453.0503409	-1	[M+Na]+	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	194.7708984
Bicalutamide|C08160	448.0949409	-1	[M+NH4]+	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	194.1356694
Clomiphene citrate|C08161	598.2202451	-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	240.5470694
Clomiphene citrate|C08161	580.2096451	-1	[M+H-H2O]+	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	239.303996
Clomiphene citrate|C08161	620.2022451	-1	[M+Na]+	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	241.9779963
Clomiphene citrate|C08161	615.2468451	-1	[M+NH4]+	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	241.6636948
Exemestane|C08162	297.1849302	-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	173.6123293
Exemestane|C08162	279.1743302	-1	[M+H-H2O]+	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	170.3651133
Exemestane|C08162	319.1669302	-1	[M+Na]+	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	177.4865907
Exemestane|C08162	314.2115302	-1	[M+NH4]+	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	176.6218091
Letrozole|C08163	286.1087454	-1	[M+H]+	HPJKCIUCZWXJDR-UHFFFAOYSA-N	C17H11N5	C1=CC(=CC=C1C#N)C(C2=CC=C(C=C2)C#N)N3C=NC=N3	Diphenylmethanes	167.5736113
Letrozole|C08163	268.0981454	-1	[M+H-H2O]+	HPJKCIUCZWXJDR-UHFFFAOYSA-N	C17H11N5	C1=CC(=CC=C1C#N)C(C2=CC=C(C=C2)C#N)N3C=NC=N3	Diphenylmethanes	163.8738046
Letrozole|C08163	308.0907454	-1	[M+Na]+	HPJKCIUCZWXJDR-UHFFFAOYSA-N	C17H11N5	C1=CC(=CC=C1C#N)C(C2=CC=C(C=C2)C#N)N3C=NC=N3	Diphenylmethanes	171.9968428
Letrozole|C08163	303.1353454	-1	[M+NH4]+	HPJKCIUCZWXJDR-UHFFFAOYSA-N	C17H11N5	C1=CC(=CC=C1C#N)C(C2=CC=C(C=C2)C#N)N3C=NC=N3	Diphenylmethanes	171.0086452
Nilutamide|C08164	318.0696405	-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	165.3946986
Nilutamide|C08164	300.0590405	-1	[M+H-H2O]+	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	162.14268
Nilutamide|C08164	340.0516405	-1	[M+Na]+	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	169.2704206
Nilutamide|C08164	335.0962405	-1	[M+NH4]+	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	168.4057313
Toremifene|C08166	406.1932424	-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	200.3358019
Toremifene|C08166	388.1826424	-1	[M+H-H2O]+	XFCLJVABOIYOMF-QPLCGJKRSA-N	C26H28ClNO	CN(C)CCOC1=CC=C(C=C1)/C(=C(/CCCl)\C2=CC=CC=C2)/C3=CC=CC=C3	Stilbenes	197.696474
Toremifene|C08166	428.1752424	-1	[M+Na]+	XFCLJVABOIYOMF-QPLCGJKRSA-N	C26H28ClNO	CN(C)CCOC1=CC=C(C=C1)/C(=C(/CCCl)\C2=CC=CC=C2)/C3=CC=CC=C3	Stilbenes	203.4661984
Toremifene|C08166	423.2198424	-1	[M+NH4]+	XFCLJVABOIYOMF-QPLCGJKRSA-N	C26H28ClNO	CN(C)CCOC1=CC=C(C=C1)/C(=C(/CCCl)\C2=CC=CC=C2)/C3=CC=CC=C3	Stilbenes	202.7692721
Meloxicam|C08169	352.042048	-1	[M+H]+	ZRVUJXDFFKFLMG-UHFFFAOYSA-N	C14H13N3O4S2	CC1=CN=C(S1)NC(=O)C2=C(C3=CC=CC=C3S(=O)(=O)N2C)O	Benzothiazines	177.623518
Meloxicam|C08169	334.031448	-1	[M+H-H2O]+	ZRVUJXDFFKFLMG-UHFFFAOYSA-N	C14H13N3O4S2	CC1=CN=C(S1)NC(=O)C2=C(C3=CC=CC=C3S(=O)(=O)N2C)O	Benzothiazines	174.5457014
Meloxicam|C08169	374.024048	-1	[M+Na]+	ZRVUJXDFFKFLMG-UHFFFAOYSA-N	C14H13N3O4S2	CC1=CN=C(S1)NC(=O)C2=C(C3=CC=CC=C3S(=O)(=O)N2C)O	Benzothiazines	181.2858758
Meloxicam|C08169	369.068648	-1	[M+NH4]+	ZRVUJXDFFKFLMG-UHFFFAOYSA-N	C14H13N3O4S2	CC1=CN=C(S1)NC(=O)C2=C(C3=CC=CC=C3S(=O)(=O)N2C)O	Benzothiazines	180.469351
Sodium thiosalicylate|C08171	176.9980947	-1	[M+H]+	HBAIZOJDXAXWHS-UHFFFAOYSA-M	C7H5NaO2S	C1=CC=C(C(=C1)C(=O)[O-])S.[Na+]	NA	146.0122268
Sodium thiosalicylate|C08171	158.9874947	-1	[M+H-H2O]+	HBAIZOJDXAXWHS-UHFFFAOYSA-M	C7H5NaO2S	C1=CC=C(C(=C1)C(=O)[O-])S.[Na+]	NA	142.0387847
Sodium thiosalicylate|C08171	198.9800947	-1	[M+Na]+	HBAIZOJDXAXWHS-UHFFFAOYSA-M	C7H5NaO2S	C1=CC=C(C(=C1)C(=O)[O-])S.[Na+]	NA	150.7768093
Sodium thiosalicylate|C08171	194.0246947	-1	[M+NH4]+	HBAIZOJDXAXWHS-UHFFFAOYSA-M	C7H5NaO2S	C1=CC=C(C(=C1)C(=O)[O-])S.[Na+]	NA	149.7109675
Cortisone acetate|C08173	403.2115389	-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	196.2402332
Cortisone acetate|C08173	385.2009389	-1	[M+H-H2O]+	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	193.9365909
Cortisone acetate|C08173	425.1935389	-1	[M+Na]+	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	198.9634356
Cortisone acetate|C08173	420.2381389	-1	[M+NH4]+	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	198.3580557
Dexamethasone acetate anhydrous|C08174	435.2177672	-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	202.0340963
Dexamethasone acetate anhydrous|C08174	417.2071672	-1	[M+H-H2O]+	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	199.8757485
Dexamethasone acetate anhydrous|C08174	457.1997672	-1	[M+Na]+	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	204.5806504
Dexamethasone acetate anhydrous|C08174	452.2443672	-1	[M+NH4]+	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	204.0150216
Dexamethasone sodium phosphate|C08175	517.1374215	-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	222.8541114
Dexamethasone sodium phosphate|C08175	499.1268215	-1	[M+H-H2O]+	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	221.1336325
Dexamethasone sodium phosphate|C08175	539.1194215	-1	[M+Na]+	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	224.866292
Dexamethasone sodium phosphate|C08175	534.1640215	-1	[M+NH4]+	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	224.4211091
Hydrocortisone cypionate|C08176	487.3054394	-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	218.9512836
Hydrocortisone cypionate|C08176	469.2948394	-1	[M+H-H2O]+	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	217.4732992
Hydrocortisone cypionate|C08176	509.2874394	-1	[M+Na]+	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	220.6720722
Hydrocortisone cypionate|C08176	504.3320394	-1	[M+NH4]+	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	220.2921363
Hydrocortisone sodium succinate|C08178	485.2146126	-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	222.6735982
Hydrocortisone sodium succinate|C08178	467.2040126	-1	[M+H-H2O]+	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	221.115801
Hydrocortisone sodium succinate|C08178	507.1966126	-1	[M+Na]+	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	224.4896584
Hydrocortisone sodium succinate|C08178	502.2412126	-1	[M+NH4]+	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	224.0884525
Methylprednisolone acetate|C08179	417.227189	-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	200.2490255
Methylprednisolone acetate|C08179	399.216589	-1	[M+H-H2O]+	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	197.995114
Methylprednisolone acetate|C08179	439.209189	-1	[M+Na]+	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	202.9123937
Methylprednisolone acetate|C08179	434.253789	-1	[M+NH4]+	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	202.3204175
Prednisolone acetate|C08180	403.2115389	-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	197.1633917
Prednisolone acetate|C08180	385.2009389	-1	[M+H-H2O]+	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	194.8148423
Prednisolone acetate|C08180	425.1935389	-1	[M+Na]+	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	199.9409389
Prednisolone acetate|C08180	420.2381389	-1	[M+NH4]+	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	199.3233534
Prednisolone tebutate|C08182	459.2741392	-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	210.2180117
Prednisolone tebutate|C08182	441.2635392	-1	[M+H-H2O]+	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	208.4717903
Prednisolone tebutate|C08182	481.2561392	-1	[M+Na]+	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	212.2659934
Prednisolone tebutate|C08182	476.3007392	-1	[M+NH4]+	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	211.8123234
Triamcinolone acetonide|C08183	435.2177672	-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	202.3362643
Triamcinolone acetonide|C08183	417.2071672	-1	[M+H-H2O]+	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	200.1748388
Triamcinolone acetonide|C08183	457.1997672	-1	[M+Na]+	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	204.8865652
Triamcinolone acetonide|C08183	452.2443672	-1	[M+NH4]+	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	204.3200928
Triamcinolone diacetate|C08184	479.2075964	-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	209.3048204
Triamcinolone diacetate|C08184	461.1969964	-1	[M+H-H2O]+	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	207.4348638
Triamcinolone diacetate|C08184	501.1895964	-1	[M+Na]+	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	211.4999127
Triamcinolone diacetate|C08184	496.2341964	-1	[M+NH4]+	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	211.0134555
Triamcinolone hexacetonide|C08185	533.2909322	-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	222.7942301
Triamcinolone hexacetonide|C08185	515.2803322	-1	[M+H-H2O]+	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	221.4963737
Triamcinolone hexacetonide|C08185	555.2729322	-1	[M+Na]+	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	224.300062
Triamcinolone hexacetonide|C08185	550.3175322	-1	[M+NH4]+	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	223.9681086
Fludrocortisone acetate|C08186	423.2177672	-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	199.7140885
Fludrocortisone acetate|C08186	405.2071672	-1	[M+H-H2O]+	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	197.5535066
Fludrocortisone acetate|C08186	445.1997672	-1	[M+Na]+	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	202.2628714
Fludrocortisone acetate|C08186	440.2443672	-1	[M+NH4]+	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	201.6967888
Cabergoline|C08187	452.3020257	-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	209.7499728
Cabergoline|C08187	434.2914257	-1	[M+H-H2O]+	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	207.8060725
Cabergoline|C08187	474.2840257	-1	[M+Na]+	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	212.0368162
Cabergoline|C08187	469.3286257	-1	[M+NH4]+	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	211.5295347
Aurothioglucose|C08193	393.0065882	-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	191.5986362
Aurothioglucose|C08193	374.9959882	-1	[M+H-H2O]+	XHVAWZZCDCWGBK-WYRLRVFGSA-M	C6H11AuO5S	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)[S-])O)O)O)O.[Au+]	NA	188.641988
Aurothioglucose|C08193	414.9885882	-1	[M+Na]+	XHVAWZZCDCWGBK-WYRLRVFGSA-M	C6H11AuO5S	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)[S-])O)O)O)O.[Au+]	NA	195.1106375
Aurothioglucose|C08193	410.0331882	-1	[M+NH4]+	XHVAWZZCDCWGBK-WYRLRVFGSA-M	C6H11AuO5S	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)[S-])O)O)O)O.[Au+]	NA	194.3282403
Meclofenoxate|C08195	258.0891712	-1	[M+H]+	XZTYGFHCIAKPGJ-UHFFFAOYSA-N	C12H16ClNO3	CN(C)CCOC(=O)COC1=CC=C(C=C1)Cl	Phenoxyacetic acid derivatives	155.8077404
Meclofenoxate|C08195	240.0785712	-1	[M+H-H2O]+	XZTYGFHCIAKPGJ-UHFFFAOYSA-N	C12H16ClNO3	CN(C)CCOC(=O)COC1=CC=C(C=C1)Cl	Phenoxyacetic acid derivatives	152.3741986
Meclofenoxate|C08195	280.0711712	-1	[M+Na]+	XZTYGFHCIAKPGJ-UHFFFAOYSA-N	C12H16ClNO3	CN(C)CCOC(=O)COC1=CC=C(C=C1)Cl	Phenoxyacetic acid derivatives	159.9080906
Meclofenoxate|C08195	275.1157712	-1	[M+NH4]+	XZTYGFHCIAKPGJ-UHFFFAOYSA-N	C12H16ClNO3	CN(C)CCOC(=O)COC1=CC=C(C=C1)Cl	Phenoxyacetic acid derivatives	158.992476
Neostigmine bromide|C08197	303.0702901	-1	[M+H]+	LULNWZDBKTWDGK-UHFFFAOYSA-M	C12H19BrN2O2	CN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C.[Br-]	Phenoxy compounds	172.1936604
Neostigmine bromide|C08197	285.0596901	-1	[M+H-H2O]+	LULNWZDBKTWDGK-UHFFFAOYSA-M	C12H19BrN2O2	CN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C.[Br-]	Phenoxy compounds	169.2822848
Neostigmine bromide|C08197	325.0522901	-1	[M+Na]+	LULNWZDBKTWDGK-UHFFFAOYSA-M	C12H19BrN2O2	CN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C.[Br-]	Phenoxy compounds	175.6587627
Neostigmine bromide|C08197	320.0968901	-1	[M+NH4]+	LULNWZDBKTWDGK-UHFFFAOYSA-M	C12H19BrN2O2	CN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C.[Br-]	Phenoxy compounds	174.886141
Neostigmine methylsulfate|C08200	335.1271576	-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	173.1723121
Neostigmine methylsulfate|C08200	317.1165576	-1	[M+H-H2O]+	OSZNNLWOYWAHSS-UHFFFAOYSA-M	C13H22N2O6S	CN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C.COS(=O)(=O)[O-]	Phenoxy compounds	170.4263868
Neostigmine methylsulfate|C08200	357.1091576	-1	[M+Na]+	OSZNNLWOYWAHSS-UHFFFAOYSA-M	C13H22N2O6S	CN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C.COS(=O)(=O)[O-]	Phenoxy compounds	176.4321934
Neostigmine methylsulfate|C08200	352.1537576	-1	[M+NH4]+	OSZNNLWOYWAHSS-UHFFFAOYSA-M	C13H22N2O6S	CN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C.COS(=O)(=O)[O-]	Phenoxy compounds	175.7061445
Acetylcholine chloride|C08201	182.0942566	-1	[M+H]+	JUGOREOARAHOCO-UHFFFAOYSA-M	C7H16ClNO2	CC(=O)OCC[N+](C)(C)C.[Cl-]	Acyl cholines	140.9307339
Acetylcholine chloride|C08201	164.0836566	-1	[M+H-H2O]+	JUGOREOARAHOCO-UHFFFAOYSA-M	C7H16ClNO2	CC(=O)OCC[N+](C)(C)C.[Cl-]	Acyl cholines	137.7227004
Acetylcholine chloride|C08201	204.0762566	-1	[M+Na]+	JUGOREOARAHOCO-UHFFFAOYSA-M	C7H16ClNO2	CC(=O)OCC[N+](C)(C)C.[Cl-]	Acyl cholines	144.7659402
Acetylcholine chloride|C08201	199.1208566	-1	[M+NH4]+	JUGOREOARAHOCO-UHFFFAOYSA-M	C7H16ClNO2	CC(=O)OCC[N+](C)(C)C.[Cl-]	Acyl cholines	143.9091302
Bethanechol chloride|C08202	197.1051556	-1	[M+H]+	XXRMYXBSBOVVBH-UHFFFAOYSA-N	C7H17ClN2O2	CC(C[N+](C)(C)C)OC(=O)N.[Cl-]	Tetraalkylammonium salts	145.9121275
Bethanechol chloride|C08202	179.0945556	-1	[M+H-H2O]+	XXRMYXBSBOVVBH-UHFFFAOYSA-N	C7H17ClN2O2	CC(C[N+](C)(C)C)OC(=O)N.[Cl-]	Tetraalkylammonium salts	142.8139327
Bethanechol chloride|C08202	219.0871556	-1	[M+Na]+	XXRMYXBSBOVVBH-UHFFFAOYSA-N	C7H17ClN2O2	CC(C[N+](C)(C)C)OC(=O)N.[Cl-]	Tetraalkylammonium salts	149.6118071
Bethanechol chloride|C08202	214.1317556	-1	[M+NH4]+	XXRMYXBSBOVVBH-UHFFFAOYSA-N	C7H17ClN2O2	CC(C[N+](C)(C)C)OC(=O)N.[Cl-]	Tetraalkylammonium salts	148.7856866
Doxercalciferol|C08211	413.341431	-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	208.2625497
Doxercalciferol|C08211	395.330831	-1	[M+H-H2O]+	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	206.0128854
Doxercalciferol|C08211	435.323431	-1	[M+Na]+	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	210.9275473
Doxercalciferol|C08211	430.368031	-1	[M+NH4]+	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	210.3345504
Levothyroxine sodium anhydrous|C08212	799.6759442	-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	213.8526984
Levothyroxine sodium anhydrous|C08212	781.6653442	-1	[M+H-H2O]+	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	213.2862983
Levothyroxine sodium anhydrous|C08212	821.6579442	-1	[M+Na]+	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	214.4574334
Levothyroxine sodium anhydrous|C08212	816.7025442	-1	[M+NH4]+	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	214.3293841
Iopanoic acid|C08217	571.8075227	-1	[M+H]+	OIRFJRBSRORBCM-UHFFFAOYSA-N	C11H12I3NO2	CCC(CC1=C(C(=C(C=C1I)I)N)I)C(=O)O	Phenylpropanoic acids	194.0172392
Iopanoic acid|C08217	553.7969227	-1	[M+H-H2O]+	OIRFJRBSRORBCM-UHFFFAOYSA-N	C11H12I3NO2	CCC(CC1=C(C(=C(C=C1I)I)N)I)C(=O)O	Phenylpropanoic acids	192.0486555
Iopanoic acid|C08217	593.7895227	-1	[M+Na]+	OIRFJRBSRORBCM-UHFFFAOYSA-N	C11H12I3NO2	CCC(CC1=C(C(=C(C=C1I)I)N)I)C(=O)O	Phenylpropanoic acids	196.3226472
Iopanoic acid|C08217	588.8341227	-1	[M+NH4]+	OIRFJRBSRORBCM-UHFFFAOYSA-N	C11H12I3NO2	CCC(CC1=C(C(=C(C=C1I)I)N)I)C(=O)O	Phenylpropanoic acids	195.8122817
Potassium iodide|C08219	166.8754797	-1	[M+H]+	NLKNQRATVPKPDG-UHFFFAOYSA-M	IK	[K+].[I-]	NA	137.0819556
Potassium iodide|C08219	148.8648797	-1	[M+H-H2O]+	NLKNQRATVPKPDG-UHFFFAOYSA-M	IK	[K+].[I-]	NA	133.5854591
Potassium iodide|C08219	188.8574797	-1	[M+Na]+	NLKNQRATVPKPDG-UHFFFAOYSA-M	IK	[K+].[I-]	NA	141.2848033
Potassium iodide|C08219	183.9020797	-1	[M+NH4]+	NLKNQRATVPKPDG-UHFFFAOYSA-M	IK	[K+].[I-]	NA	140.3436296
Risedronic acid|C08233	284.008375	-1	[M+H]+	IIDJRNMFWXDHID-UHFFFAOYSA-N	C7H11NO7P2	C1=CC(=CN=C1)CC(O)(P(=O)(O)O)P(=O)(O)O	Bisphosphonates	159.3350633
Risedronic acid|C08233	265.997775	-1	[M+H-H2O]+	IIDJRNMFWXDHID-UHFFFAOYSA-N	C7H11NO7P2	C1=CC(=CN=C1)CC(O)(P(=O)(O)O)P(=O)(O)O	Bisphosphonates	155.8795064
Risedronic acid|C08233	305.990375	-1	[M+Na]+	IIDJRNMFWXDHID-UHFFFAOYSA-N	C7H11NO7P2	C1=CC(=CN=C1)CC(O)(P(=O)(O)O)P(=O)(O)O	Bisphosphonates	163.4601158
Risedronic acid|C08233	301.034975	-1	[M+NH4]+	IIDJRNMFWXDHID-UHFFFAOYSA-N	C7H11NO7P2	C1=CC(=CN=C1)CC(O)(P(=O)(O)O)P(=O)(O)O	Bisphosphonates	162.5391394
beta-Cymaropyranose|C08234	163.096509	-1	[M+H]+	DBDJCJKVEBFXHG-XZBKPIIZSA-N	C7H14O4	C[C@@H]1[C@H]([C@H](C[C@@H](O1)O)OC)O	Hexoses	137.4499146
beta-Cymaropyranose|C08234	145.085909	-1	[M+H-H2O]+	DBDJCJKVEBFXHG-XZBKPIIZSA-N	C7H14O4	C[C@@H]1[C@H]([C@H](C[C@@H](O1)O)OC)O	Hexoses	133.0308322
beta-Cymaropyranose|C08234	185.078509	-1	[M+Na]+	DBDJCJKVEBFXHG-XZBKPIIZSA-N	C7H14O4	C[C@@H]1[C@H]([C@H](C[C@@H](O1)O)OC)O	Hexoses	142.7569516
beta-Cymaropyranose|C08234	180.123109	-1	[M+NH4]+	DBDJCJKVEBFXHG-XZBKPIIZSA-N	C7H14O4	C[C@@H]1[C@H]([C@H](C[C@@H](O1)O)OC)O	Hexoses	141.568973
Digitalose|C08235	179.0914237	-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	141.4926236
Digitalose|C08235	161.0808237	-1	[M+H-H2O]+	OEKPKBBXXDGXNB-IBISWUOJSA-N	C7H14O5	C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)OC)O	Hexoses	137.2386931
Digitalose|C08235	201.0734237	-1	[M+Na]+	OEKPKBBXXDGXNB-IBISWUOJSA-N	C7H14O5	C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)OC)O	Hexoses	146.5969334
Digitalose|C08235	196.1180237	-1	[M+NH4]+	OEKPKBBXXDGXNB-IBISWUOJSA-N	C7H14O5	C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)OC)O	Hexoses	145.4547623
alpha-Galactosyl-(1-6)-alpha-galactosyl-(1-6)-alpha-galactosyl-(1-6)-alpha-galactosyl-(1-6)-alpha-glucosyl-(1-2)-beta-fructose|C08238	991.3348057	-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	275.0868359
alpha-Galactosyl-(1-6)-alpha-galactosyl-(1-6)-alpha-galactosyl-(1-6)-alpha-galactosyl-(1-6)-alpha-glucosyl-(1-2)-beta-fructose|C08238	973.3242057	-1	[M+H-H2O]+	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	275.8511205
alpha-Galactosyl-(1-6)-alpha-galactosyl-(1-6)-alpha-galactosyl-(1-6)-alpha-galactosyl-(1-6)-alpha-glucosyl-(1-2)-beta-fructose|C08238	1013.316806	-1	[M+Na]+	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	274.1089941
alpha-Galactosyl-(1-6)-alpha-galactosyl-(1-6)-alpha-galactosyl-(1-6)-alpha-galactosyl-(1-6)-alpha-glucosyl-(1-2)-beta-fructose|C08238	1008.361406	-1	[M+NH4]+	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	274.3337034
Sodium 2-O-L-rhamnopyranosyl-4-deoxy-alpha-L-threo-hex-4-eno-pyranosiduronate|C08241	345.0792412	-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	190.5349807
Sodium 2-O-L-rhamnopyranosyl-4-deoxy-alpha-L-threo-hex-4-eno-pyranosiduronate|C08241	327.0686412	-1	[M+H-H2O]+	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	187.820997
Sodium 2-O-L-rhamnopyranosyl-4-deoxy-alpha-L-threo-hex-4-eno-pyranosiduronate|C08241	367.0612412	-1	[M+Na]+	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	193.7549696
Sodium 2-O-L-rhamnopyranosyl-4-deoxy-alpha-L-threo-hex-4-eno-pyranosiduronate|C08241	362.1058412	-1	[M+NH4]+	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	193.0379998
Lychnose|C08242	667.2291587	-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	237.9643578
Lychnose|C08242	649.2185587	-1	[M+H-H2O]+	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	237.3919368
Lychnose|C08242	689.2111587	-1	[M+Na]+	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	238.5826312
Lychnose|C08242	684.2557587	-1	[M+NH4]+	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	238.4509462
Melezitose|C08243	505.1763352	-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	210.0641964
Melezitose|C08243	487.1657352	-1	[M+H-H2O]+	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	208.3967379
Melezitose|C08243	527.1583352	-1	[M+Na]+	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	212.008329
Melezitose|C08243	522.2029352	-1	[M+NH4]+	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	211.5788058
2-O-alpha-L-Rhamnopyranosyl-D-glucopyranose|C08244	327.1285971	-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	176.1493169
2-O-alpha-L-Rhamnopyranosyl-D-glucopyranose|C08244	309.1179971	-1	[M+H-H2O]+	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	173.1096824
2-O-alpha-L-Rhamnopyranosyl-D-glucopyranose|C08244	349.1105971	-1	[M+Na]+	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	179.7652639
2-O-alpha-L-Rhamnopyranosyl-D-glucopyranose|C08244	344.1551971	-1	[M+NH4]+	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	178.9591845
Robinobiose|C08246	327.1285971	-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	176.7184964
Robinobiose|C08246	309.1179971	-1	[M+H-H2O]+	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	173.6413753
Robinobiose|C08246	349.1105971	-1	[M+Na]+	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	180.3800275
Robinobiose|C08246	344.1551971	-1	[M+NH4]+	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	179.5636889
Sesamose|C08248	667.2291587	-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	238.2187547
Sesamose|C08248	649.2185587	-1	[M+H-H2O]+	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	237.679403
Sesamose|C08248	689.2111587	-1	[M+Na]+	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	238.7969928
Sesamose|C08248	684.2557587	-1	[M+NH4]+	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	238.6743011
Pyrimidine 5'-deoxynucleotide|C08249	278.0662479	-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	159.5313233
Pyrimidine 5'-deoxynucleotide|C08249	260.0556479	-1	[M+H-H2O]+	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	156.0298092
Pyrimidine 5'-deoxynucleotide|C08249	300.0482479	-1	[M+Na]+	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	163.7123533
Pyrimidine 5'-deoxynucleotide|C08249	295.0928479	-1	[M+NH4]+	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	162.77877
Sophorose|C08250	343.1235117	-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	178.3483218
Sophorose|C08250	325.1129117	-1	[M+H-H2O]+	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	175.4114979
Sophorose|C08250	365.1055117	-1	[M+Na]+	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	181.8385683
Sophorose|C08250	360.1501117	-1	[M+NH4]+	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	181.0608434
Umbelliferose|C08251	505.1763352	-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	210.06618
Umbelliferose|C08251	487.1657352	-1	[M+H-H2O]+	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	208.3986004
Umbelliferose|C08251	527.1583352	-1	[M+Na]+	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	212.0104593
Umbelliferose|C08251	522.2029352	-1	[M+NH4]+	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	211.5809032
Verbascose|C08252	829.2819822	-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	259.1428442
Verbascose|C08252	811.2713822	-1	[M+H-H2O]+	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	259.4317439
Verbascose|C08252	851.2639822	-1	[M+Na]+	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	258.7266896
Verbascose|C08252	846.3085822	-1	[M+NH4]+	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	258.8265622
Clusianose|C08254	345.1391618	-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	174.5495634
Clusianose|C08254	327.1285618	-1	[M+H-H2O]+	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	171.8237565
Clusianose|C08254	367.1211618	-1	[M+Na]+	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	177.7842537
Clusianose|C08254	362.1657618	-1	[M+NH4]+	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	177.0639435
Perseitol|C08255	213.096903	-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	147.7511895
Perseitol|C08255	195.086303	-1	[M+H-H2O]+	OXQKEKGBFMQTML-RYRJNEICSA-N	C7H16O7	C([C@H]([C@H](C([C@@H]([C@H](CO)O)O)O)O)O)O	Sugar alcohols	144.1694868
Perseitol|C08255	235.078903	-1	[M+Na]+	OXQKEKGBFMQTML-RYRJNEICSA-N	C7H16O7	C([C@H]([C@H](C([C@@H]([C@H](CO)O)O)O)O)O)O	Sugar alcohols	152.035878
Perseitol|C08255	230.123503	-1	[M+NH4]+	OXQKEKGBFMQTML-RYRJNEICSA-N	C7H16O7	C([C@H]([C@H](C([C@@H]([C@H](CO)O)O)O)O)O)O	Sugar alcohols	151.0783781
(+)-Quercitol|C08258	165.0757736	-1	[M+H]+	IMPKVMRTXBRHRB-MBMOQRBOSA-N	C6H12O5	C1[C@H]([C@@H](C([C@H]([C@@H]1O)O)O)O)O	Cyclohexanols	138.7641204
(+)-Quercitol|C08258	147.0651736	-1	[M+H-H2O]+	IMPKVMRTXBRHRB-MBMOQRBOSA-N	C6H12O5	C1[C@H]([C@@H](C([C@H]([C@@H]1O)O)O)O)O	Cyclohexanols	134.4778574
(+)-Quercitol|C08258	187.0577736	-1	[M+Na]+	IMPKVMRTXBRHRB-MBMOQRBOSA-N	C6H12O5	C1[C@H]([C@@H](C([C@H]([C@@H]1O)O)O)O)O	Cyclohexanols	143.9087274
(+)-Quercitol|C08258	182.1023736	-1	[M+NH4]+	IMPKVMRTXBRHRB-MBMOQRBOSA-N	C6H12O5	C1[C@H]([C@@H](C([C@H]([C@@H]1O)O)O)O)O	Cyclohexanols	142.7573938
Azelaic acid|C08261	189.1121591	-1	[M+H]+	BDJRBEYXGGNYIS-UHFFFAOYSA-N	C9H16O4	C(CCCC(=O)O)CCCC(=O)O	Medium-chain fatty acids	142.6848156
Azelaic acid|C08261	171.1015591	-1	[M+H-H2O]+	BDJRBEYXGGNYIS-UHFFFAOYSA-N	C9H16O4	C(CCCC(=O)O)CCCC(=O)O	Medium-chain fatty acids	138.9729176
Azelaic acid|C08261	211.0941591	-1	[M+Na]+	BDJRBEYXGGNYIS-UHFFFAOYSA-N	C9H16O4	C(CCCC(=O)O)CCCC(=O)O	Medium-chain fatty acids	147.1308485
Azelaic acid|C08261	206.1387591	-1	[M+NH4]+	BDJRBEYXGGNYIS-UHFFFAOYSA-N	C9H16O4	C(CCCC(=O)O)CCCC(=O)O	Medium-chain fatty acids	146.1367466
3-Methylbutanoic acid|C08262	103.0753796	-1	[M+H]+	GWYFCOCPABKNJV-UHFFFAOYSA-N	C5H10O2	CC(C)CC(=O)O	Methyl-branched fatty acids	124.8253935
3-Methylbutanoic acid|C08262	85.0647796	-1	[M+H-H2O]+	GWYFCOCPABKNJV-UHFFFAOYSA-N	C5H10O2	CC(C)CC(=O)O	Methyl-branched fatty acids	120.5200111
3-Methylbutanoic acid|C08262	125.0573796	-1	[M+Na]+	GWYFCOCPABKNJV-UHFFFAOYSA-N	C5H10O2	CC(C)CC(=O)O	Methyl-branched fatty acids	130.0016764
3-Methylbutanoic acid|C08262	120.1019796	-1	[M+NH4]+	GWYFCOCPABKNJV-UHFFFAOYSA-N	C5H10O2	CC(C)CC(=O)O	Methyl-branched fatty acids	128.8424064
beta-Alaninebetaine|C08263	132.1019288	-1	[M+H]+	ACZVSMNFVFBOTM-UHFFFAOYSA-N	C6H13NO2	C[N+](C)(C)CCC(=O)[O-]	Tetraalkylammonium salts	127.1997026
beta-Alaninebetaine|C08263	114.0913288	-1	[M+H-H2O]+	ACZVSMNFVFBOTM-UHFFFAOYSA-N	C6H13NO2	C[N+](C)(C)CCC(=O)[O-]	Tetraalkylammonium salts	123.2551296
beta-Alaninebetaine|C08263	154.0839288	-1	[M+Na]+	ACZVSMNFVFBOTM-UHFFFAOYSA-N	C6H13NO2	C[N+](C)(C)CCC(=O)[O-]	Tetraalkylammonium salts	131.9335151
beta-Alaninebetaine|C08263	149.1285288	-1	[M+NH4]+	ACZVSMNFVFBOTM-UHFFFAOYSA-N	C6H13NO2	C[N+](C)(C)CCC(=O)[O-]	Tetraalkylammonium salts	130.8741835
L-Albizziine|C08264	148.0716912	-1	[M+H]+	GZYFIMLSHBLMKF-REOHCLBHSA-N	C4H9N3O3	C([C@@H](C(=O)O)N)NC(=O)N	L-alpha-amino acids	133.7048991
L-Albizziine|C08264	130.0610912	-1	[M+H-H2O]+	GZYFIMLSHBLMKF-REOHCLBHSA-N	C4H9N3O3	C([C@@H](C(=O)O)N)NC(=O)N	L-alpha-amino acids	129.735586
L-Albizziine|C08264	170.0536912	-1	[M+Na]+	GZYFIMLSHBLMKF-REOHCLBHSA-N	C4H9N3O3	C([C@@H](C(=O)O)N)NC(=O)N	L-alpha-amino acids	138.4669416
L-Albizziine|C08264	165.0982912	-1	[M+NH4]+	GZYFIMLSHBLMKF-REOHCLBHSA-N	C4H9N3O3	C([C@@H](C(=O)O)N)NC(=O)N	L-alpha-amino acids	137.4014344
Alliin|C08265	178.0532643	-1	[M+H]+	XUHLIQGRKRUKPH-ITZCMCNPSA-N	C6H11NO3S	C=CCS(=O)C[C@@H](C(=O)O)N	L-alpha-amino acids	139.8720906
Alliin|C08265	160.0426643	-1	[M+H-H2O]+	XUHLIQGRKRUKPH-ITZCMCNPSA-N	C6H11NO3S	C=CCS(=O)C[C@@H](C(=O)O)N	L-alpha-amino acids	136.1542931
Alliin|C08265	200.0352643	-1	[M+Na]+	XUHLIQGRKRUKPH-ITZCMCNPSA-N	C6H11NO3S	C=CCS(=O)C[C@@H](C(=O)O)N	L-alpha-amino acids	144.3251177
Alliin|C08265	195.0798643	-1	[M+NH4]+	XUHLIQGRKRUKPH-ITZCMCNPSA-N	C6H11NO3S	C=CCS(=O)C[C@@H](C(=O)O)N	L-alpha-amino acids	143.3294603
L-alpha-Amino-gamma-oxalylaminobutyric acid|C08266	191.0662715	-1	[M+H]+	DSBZQNMJXKJWTO-VKHMYHEASA-N	C6H10N2O5	C(CNC(=O)C(=O)O)[C@@H](C(=O)O)N	L-alpha-amino acids	140.4918312
L-alpha-Amino-gamma-oxalylaminobutyric acid|C08266	173.0556715	-1	[M+H-H2O]+	DSBZQNMJXKJWTO-VKHMYHEASA-N	C6H10N2O5	C(CNC(=O)C(=O)O)[C@@H](C(=O)O)N	L-alpha-amino acids	136.8210826
L-alpha-Amino-gamma-oxalylaminobutyric acid|C08266	213.0482715	-1	[M+Na]+	DSBZQNMJXKJWTO-VKHMYHEASA-N	C6H10N2O5	C(CNC(=O)C(=O)O)[C@@H](C(=O)O)N	L-alpha-amino acids	144.8866942
L-alpha-Amino-gamma-oxalylaminobutyric acid|C08266	208.0928715	-1	[M+NH4]+	DSBZQNMJXKJWTO-VKHMYHEASA-N	C6H10N2O5	C(CNC(=O)C(=O)O)[C@@H](C(=O)O)N	L-alpha-amino acids	143.9042179
L-Azetidine 2-carboxylic acid|C08267	102.0549785	-1	[M+H]+	IADUEWIQBXOCDZ-VKHMYHEASA-N	C4H7NO2	C1CN[C@@H]1C(=O)O	L-alpha-amino acids	122.784393
L-Azetidine 2-carboxylic acid|C08267	84.0443785	-1	[M+H-H2O]+	IADUEWIQBXOCDZ-VKHMYHEASA-N	C4H7NO2	C1CN[C@@H]1C(=O)O	L-alpha-amino acids	117.9345902
L-Azetidine 2-carboxylic acid|C08267	124.0369785	-1	[M+Na]+	IADUEWIQBXOCDZ-VKHMYHEASA-N	C4H7NO2	C1CN[C@@H]1C(=O)O	L-alpha-amino acids	128.6227851
L-Azetidine 2-carboxylic acid|C08267	119.0815785	-1	[M+NH4]+	IADUEWIQBXOCDZ-VKHMYHEASA-N	C4H7NO2	C1CN[C@@H]1C(=O)O	L-alpha-amino acids	127.3144932
L-Baikiain|C08268	128.0706286	-1	[M+H]+	YCQPUTODZKESPK-YFKPBYRVSA-N	C6H9NO2	C1C=CCN[C@@H]1C(=O)O	L-alpha-amino acids	127.6197011
L-Baikiain|C08268	110.0600286	-1	[M+H-H2O]+	YCQPUTODZKESPK-YFKPBYRVSA-N	C6H9NO2	C1C=CCN[C@@H]1C(=O)O	L-alpha-amino acids	122.8225086
L-Baikiain|C08268	150.0526286	-1	[M+Na]+	YCQPUTODZKESPK-YFKPBYRVSA-N	C6H9NO2	C1C=CCN[C@@H]1C(=O)O	L-alpha-amino acids	133.3912617
L-Baikiain|C08268	145.0972286	-1	[M+NH4]+	YCQPUTODZKESPK-YFKPBYRVSA-N	C6H9NO2	C1C=CCN[C@@H]1C(=O)O	L-alpha-amino acids	132.0982841
(-)-Betonicine|C08269	160.0968434	-1	[M+H]+	MUNWAHDYFVYIKH-RITPCOANSA-N	C7H13NO3	C[N+]1(C[C@@H](C[C@H]1C(=O)[O-])O)C	Proline and derivatives	131.5768762
(-)-Betonicine|C08269	142.0862434	-1	[M+H-H2O]+	MUNWAHDYFVYIKH-RITPCOANSA-N	C7H13NO3	C[N+]1(C[C@@H](C[C@H]1C(=O)[O-])O)C	Proline and derivatives	127.3574384
(-)-Betonicine|C08269	182.0788434	-1	[M+Na]+	MUNWAHDYFVYIKH-RITPCOANSA-N	C7H13NO3	C[N+]1(C[C@@H](C[C@H]1C(=O)[O-])O)C	Proline and derivatives	136.6412821
(-)-Betonicine|C08269	177.1234434	-1	[M+NH4]+	MUNWAHDYFVYIKH-RITPCOANSA-N	C7H13NO3	C[N+]1(C[C@@H](C[C@H]1C(=O)[O-])O)C	Proline and derivatives	135.5078966
L-Canaline|C08270	135.0764423	-1	[M+H]+	FQPGMQABJNQLLF-VKHMYHEASA-N	C4H10N2O3	C(CON)[C@@H](C(=O)O)N	Alpha amino acids	131.3794895
L-Canaline|C08270	117.0658423	-1	[M+H-H2O]+	FQPGMQABJNQLLF-VKHMYHEASA-N	C4H10N2O3	C(CON)[C@@H](C(=O)O)N	Alpha amino acids	127.3045206
L-Canaline|C08270	157.0584423	-1	[M+Na]+	FQPGMQABJNQLLF-VKHMYHEASA-N	C4H10N2O3	C(CON)[C@@H](C(=O)O)N	Alpha amino acids	136.2714066
L-Canaline|C08270	152.1030423	-1	[M+NH4]+	FQPGMQABJNQLLF-VKHMYHEASA-N	C4H10N2O3	C(CON)[C@@H](C(=O)O)N	Alpha amino acids	135.1765363
Coprine|C08271	203.102657	-1	[M+H]+	OEEZRBUCLFMTLD-YFKPBYRVSA-N	C8H14N2O4	C1CC1(NC(=O)CC[C@@H](C(=O)O)N)O	L-alpha-amino acids	143.9244151
Coprine|C08271	185.092057	-1	[M+H-H2O]+	OEEZRBUCLFMTLD-YFKPBYRVSA-N	C8H14N2O4	C1CC1(NC(=O)CC[C@@H](C(=O)O)N)O	L-alpha-amino acids	140.2651085
Coprine|C08271	225.084657	-1	[M+Na]+	OEEZRBUCLFMTLD-YFKPBYRVSA-N	C8H14N2O4	C1CC1(NC(=O)CC[C@@H](C(=O)O)N)O	L-alpha-amino acids	148.3031229
Coprine|C08271	220.129257	-1	[M+NH4]+	OEEZRBUCLFMTLD-YFKPBYRVSA-N	C8H14N2O4	C1CC1(NC(=O)CC[C@@H](C(=O)O)N)O	L-alpha-amino acids	147.3244974
Kinetin|C08272	216.08801	-1	[M+H]+	QANMHLXAZMSUEX-UHFFFAOYSA-N	C10H9N5O	C1=COC(=C1)CNC2=NC=NC3=C2NC=N3	6-alkylaminopurines	148.7761113
Kinetin|C08272	198.07741	-1	[M+H-H2O]+	QANMHLXAZMSUEX-UHFFFAOYSA-N	C10H9N5O	C1=COC(=C1)CNC2=NC=NC3=C2NC=N3	6-alkylaminopurines	144.5308291
Kinetin|C08272	238.07001	-1	[M+Na]+	QANMHLXAZMSUEX-UHFFFAOYSA-N	C10H9N5O	C1=COC(=C1)CNC2=NC=NC3=C2NC=N3	6-alkylaminopurines	153.868241
Kinetin|C08272	233.11461	-1	[M+NH4]+	QANMHLXAZMSUEX-UHFFFAOYSA-N	C10H9N5O	C1=COC(=C1)CNC2=NC=NC3=C2NC=N3	6-alkylaminopurines	152.7289687
2,5-Dihydrophenylalanine|C08273	168.1019288	-1	[M+H]+	FSZMHEMPLAVBQZ-QMMMGPOBSA-N	C9H13NO2	C1C=CCC(=C1)C[C@@H](C(=O)O)N	L-alpha-amino acids	138.5652821
2,5-Dihydrophenylalanine|C08273	150.0913288	-1	[M+H-H2O]+	FSZMHEMPLAVBQZ-QMMMGPOBSA-N	C9H13NO2	C1C=CCC(=C1)C[C@@H](C(=O)O)N	L-alpha-amino acids	134.3035652
2,5-Dihydrophenylalanine|C08273	190.0839288	-1	[M+Na]+	FSZMHEMPLAVBQZ-QMMMGPOBSA-N	C9H13NO2	C1C=CCC(=C1)C[C@@H](C(=O)O)N	L-alpha-amino acids	143.6800017
2,5-Dihydrophenylalanine|C08273	185.1285288	-1	[M+NH4]+	FSZMHEMPLAVBQZ-QMMMGPOBSA-N	C9H13NO2	C1C=CCC(=C1)C[C@@H](C(=O)O)N	L-alpha-amino acids	142.5353979
L-Djenkolic acid|C08275	255.046799	-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	150.9031011
L-Djenkolic acid|C08275	237.036199	-1	[M+H-H2O]+	JMQMNWIBUCGUDO-WHFBIAKZSA-N	C7H14N2O4S2	C([C@@H](C(=O)O)N)SCSC[C@@H](C(=O)O)N	L-cysteine-S-conjugates	147.9475007
L-Djenkolic acid|C08275	277.028799	-1	[M+Na]+	JMQMNWIBUCGUDO-WHFBIAKZSA-N	C7H14N2O4S2	C([C@@H](C(=O)O)N)SCSC[C@@H](C(=O)O)N	L-cysteine-S-conjugates	154.4229974
L-Djenkolic acid|C08275	272.073399	-1	[M+NH4]+	JMQMNWIBUCGUDO-WHFBIAKZSA-N	C7H14N2O4S2	C([C@@H](C(=O)O)N)SCSC[C@@H](C(=O)O)N	L-cysteine-S-conjugates	153.6379498
3-(Methylthio)propanoate|C08276	121.0318006	-1	[M+H]+	CAOMCZAIALVUPA-UHFFFAOYSA-N	C4H8O2S	CSCCC(=O)O	Straight chain fatty acids	126.7314431
3-(Methylthio)propanoate|C08276	103.0212006	-1	[M+H-H2O]+	CAOMCZAIALVUPA-UHFFFAOYSA-N	C4H8O2S	CSCCC(=O)O	Straight chain fatty acids	122.6042406
3-(Methylthio)propanoate|C08276	143.0138006	-1	[M+Na]+	CAOMCZAIALVUPA-UHFFFAOYSA-N	C4H8O2S	CSCCC(=O)O	Straight chain fatty acids	131.6889487
3-(Methylthio)propanoate|C08276	138.0584006	-1	[M+NH4]+	CAOMCZAIALVUPA-UHFFFAOYSA-N	C4H8O2S	CSCCC(=O)O	Straight chain fatty acids	130.5791186
Sebacic acid|C08277	203.1278092	-1	[M+H]+	CXMXRPHRNRROMY-UHFFFAOYSA-N	C10H18O4	C(CCCCC(=O)O)CCCC(=O)O	Medium-chain fatty acids	146.4765135
Sebacic acid|C08277	185.1172092	-1	[M+H-H2O]+	CXMXRPHRNRROMY-UHFFFAOYSA-N	C10H18O4	C(CCCCC(=O)O)CCCC(=O)O	Medium-chain fatty acids	142.8705102
Sebacic acid|C08277	225.1098092	-1	[M+Na]+	CXMXRPHRNRROMY-UHFFFAOYSA-N	C10H18O4	C(CCCCC(=O)O)CCCC(=O)O	Medium-chain fatty acids	150.7928718
Sebacic acid|C08277	220.1544092	-1	[M+NH4]+	CXMXRPHRNRROMY-UHFFFAOYSA-N	C10H18O4	C(CCCCC(=O)O)CCCC(=O)O	Medium-chain fatty acids	149.8280404
Suberic acid|C08278	175.096509	-1	[M+H]+	TYFQFVWCELRYAO-UHFFFAOYSA-N	C8H14O4	C(CCCC(=O)O)CCC(=O)O	Medium-chain fatty acids	139.1129395
Suberic acid|C08278	157.085909	-1	[M+H-H2O]+	TYFQFVWCELRYAO-UHFFFAOYSA-N	C8H14O4	C(CCCC(=O)O)CCC(=O)O	Medium-chain fatty acids	135.2952151
Suberic acid|C08278	197.078509	-1	[M+Na]+	TYFQFVWCELRYAO-UHFFFAOYSA-N	C8H14O4	C(CCCC(=O)O)CCC(=O)O	Medium-chain fatty acids	143.6887214
Suberic acid|C08278	192.123109	-1	[M+NH4]+	TYFQFVWCELRYAO-UHFFFAOYSA-N	C8H14O4	C(CCCC(=O)O)CCC(=O)O	Medium-chain fatty acids	142.6653171
Tiglic acid|C08279	101.0597296	-1	[M+H]+	UIERETOOQGIECD-ONEGZZNKSA-N	C5H8O2	C/C=C(\C)/C(=O)O	Methyl-branched fatty acids	125.0780062
Tiglic acid|C08279	83.0491296	-1	[M+H-H2O]+	UIERETOOQGIECD-ONEGZZNKSA-N	C5H8O2	C/C=C(\C)/C(=O)O	Methyl-branched fatty acids	120.6899186
Tiglic acid|C08279	123.0417296	-1	[M+Na]+	UIERETOOQGIECD-ONEGZZNKSA-N	C5H8O2	C/C=C(\C)/C(=O)O	Methyl-branched fatty acids	130.3553398
Tiglic acid|C08279	118.0863296	-1	[M+NH4]+	UIERETOOQGIECD-ONEGZZNKSA-N	C5H8O2	C/C=C(\C)/C(=O)O	Methyl-branched fatty acids	129.1732813
Hypoglycin B|C08280	271.1288718	-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	161.3473173
Hypoglycin B|C08280	253.1182718	-1	[M+H-H2O]+	UYDZYCPIQSRXKU-CIUDSAMLSA-N	C12H18N2O5	C=C1C[C@H]1C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N	Dipeptides	158.2638285
Hypoglycin B|C08280	293.1108718	-1	[M+Na]+	UYDZYCPIQSRXKU-CIUDSAMLSA-N	C12H18N2O5	C=C1C[C@H]1C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N	Dipeptides	165.0210429
Hypoglycin B|C08280	288.1554718	-1	[M+NH4]+	UYDZYCPIQSRXKU-CIUDSAMLSA-N	C12H18N2O5	C=C1C[C@H]1C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N	Dipeptides	164.2015353
Docosanoic acid|C08281	341.341431	-1	[M+H]+	UKMSUNONTOPOIO-UHFFFAOYSA-N	C22H44O2	CCCCCCCCCCCCCCCCCCCCCC(=O)O	Very long-chain fatty acids	202.6446032
Docosanoic acid|C08281	323.330831	-1	[M+H-H2O]+	UKMSUNONTOPOIO-UHFFFAOYSA-N	C22H44O2	CCCCCCCCCCCCCCCCCCCCCC(=O)O	Very long-chain fatty acids	200.150725
Docosanoic acid|C08281	363.323431	-1	[M+Na]+	UKMSUNONTOPOIO-UHFFFAOYSA-N	C22H44O2	CCCCCCCCCCCCCCCCCCCCCC(=O)O	Very long-chain fatty acids	205.6084548
Docosanoic acid|C08281	358.368031	-1	[M+NH4]+	UKMSUNONTOPOIO-UHFFFAOYSA-N	C22H44O2	CCCCCCCCCCCCCCCCCCCCCC(=O)O	Very long-chain fatty acids	204.9480213
Chaulmoogric acid|C08282	281.2475305	-1	[M+H]+	XMVQWNRDPAAMJB-QGZVFWFLSA-N	C18H32O2	C1C[C@@H](C=C1)CCCCCCCCCCCCC(=O)O	Long-chain fatty acids	174.7483978
Chaulmoogric acid|C08282	263.2369305	-1	[M+H-H2O]+	XMVQWNRDPAAMJB-QGZVFWFLSA-N	C18H32O2	C1C[C@@H](C=C1)CCCCCCCCCCCCC(=O)O	Long-chain fatty acids	171.7093157
Chaulmoogric acid|C08282	303.2295305	-1	[M+Na]+	XMVQWNRDPAAMJB-QGZVFWFLSA-N	C18H32O2	C1C[C@@H](C=C1)CCCCCCCCCCCCC(=O)O	Long-chain fatty acids	178.3708919
Chaulmoogric acid|C08282	298.2741305	-1	[M+NH4]+	XMVQWNRDPAAMJB-QGZVFWFLSA-N	C18H32O2	C1C[C@@H](C=C1)CCCCCCCCCCCCC(=O)O	Long-chain fatty acids	177.5626464
Homostachydrine|C08283	158.1175788	-1	[M+H]+	XULZWQRXYTVUTE-UHFFFAOYSA-N	C8H15NO2	C[N+]1(CCCCC1C(=O)[O-])C	Alpha amino acids	131.2562864
Homostachydrine|C08283	140.1069788	-1	[M+H-H2O]+	XULZWQRXYTVUTE-UHFFFAOYSA-N	C8H15NO2	C[N+]1(CCCCC1C(=O)[O-])C	Alpha amino acids	126.9131788
Homostachydrine|C08283	180.0995788	-1	[M+Na]+	XULZWQRXYTVUTE-UHFFFAOYSA-N	C8H15NO2	C[N+]1(CCCCC1C(=O)[O-])C	Alpha amino acids	136.4719907
Homostachydrine|C08283	175.1441788	-1	[M+NH4]+	XULZWQRXYTVUTE-UHFFFAOYSA-N	C8H15NO2	C[N+]1(CCCCC1C(=O)[O-])C	Alpha amino acids	135.3044659
gamma-Hydroxy-L-arginine|C08284	191.1138904	-1	[M+H]+	OPCBKDJCJYBGTQ-BKLSDQPFSA-N	C6H14N4O3	C([C@@H](C(=O)O)N)C(CN=C(N)N)O	L-alpha-amino acids	142.0906089
gamma-Hydroxy-L-arginine|C08284	173.1032904	-1	[M+H-H2O]+	OPCBKDJCJYBGTQ-BKLSDQPFSA-N	C6H14N4O3	C([C@@H](C(=O)O)N)C(CN=C(N)N)O	L-alpha-amino acids	138.4141915
gamma-Hydroxy-L-arginine|C08284	213.0958904	-1	[M+Na]+	OPCBKDJCJYBGTQ-BKLSDQPFSA-N	C6H14N4O3	C([C@@H](C(=O)O)N)C(CN=C(N)N)O	L-alpha-amino acids	146.4923181
gamma-Hydroxy-L-arginine|C08284	208.1404904	-1	[M+NH4]+	OPCBKDJCJYBGTQ-BKLSDQPFSA-N	C6H14N4O3	C([C@@H](C(=O)O)N)C(CN=C(N)N)O	L-alpha-amino acids	145.5083055
10,16-Dihydroxyhexadecanoic acid|C08285	289.2373598	-1	[M+H]+	VJZBXAQGWLMYMS-UHFFFAOYSA-N	C16H32O4	C(CCCCC(=O)O)CCCC(CCCCCCO)O	Long-chain fatty acids	174.778802
10,16-Dihydroxyhexadecanoic acid|C08285	271.2267598	-1	[M+H-H2O]+	VJZBXAQGWLMYMS-UHFFFAOYSA-N	C16H32O4	C(CCCCC(=O)O)CCCC(CCCCCCO)O	Long-chain fatty acids	171.8456809
10,16-Dihydroxyhexadecanoic acid|C08285	311.2193598	-1	[M+Na]+	VJZBXAQGWLMYMS-UHFFFAOYSA-N	C16H32O4	C(CCCCC(=O)O)CCCC(CCCCCCO)O	Long-chain fatty acids	178.2738717
10,16-Dihydroxyhexadecanoic acid|C08285	306.2639598	-1	[M+NH4]+	VJZBXAQGWLMYMS-UHFFFAOYSA-N	C16H32O4	C(CCCCC(=O)O)CCCC(CCCCCCO)O	Long-chain fatty acids	177.4941665
(+)-gamma-Hydroxy-L-homoarginine|C08286	205.1295405	-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	145.1202081
(+)-gamma-Hydroxy-L-homoarginine|C08286	187.1189405	-1	[M+H-H2O]+	UFBPWFODSIJGPL-UHNVWZDZSA-N	C7H16N4O3	C(CN=C(N)N)[C@H](C[C@@H](C(=O)O)N)O	L-alpha-amino acids	141.5404793
(+)-gamma-Hydroxy-L-homoarginine|C08286	227.1115405	-1	[M+Na]+	UFBPWFODSIJGPL-UHNVWZDZSA-N	C7H16N4O3	C(CN=C(N)N)[C@H](C[C@@H](C(=O)O)N)O	L-alpha-amino acids	149.4032714
(+)-gamma-Hydroxy-L-homoarginine|C08286	222.1561405	-1	[M+NH4]+	UFBPWFODSIJGPL-UHNVWZDZSA-N	C7H16N4O3	C(CN=C(N)N)[C@H](C[C@@H](C(=O)O)N)O	L-alpha-amino acids	148.4460632
Hypoglycin|C08287	142.0862787	-1	[M+H]+	OOJZCXFXPZGUBJ-WDSKDSINSA-N	C7H11NO2	C=C1C[C@H]1C[C@@H](C(=O)O)N	L-alpha-amino acids	132.1707161
Hypoglycin|C08287	124.0756787	-1	[M+H-H2O]+	OOJZCXFXPZGUBJ-WDSKDSINSA-N	C7H11NO2	C=C1C[C@H]1C[C@@H](C(=O)O)N	L-alpha-amino acids	127.8653547
Hypoglycin|C08287	164.0682787	-1	[M+Na]+	OOJZCXFXPZGUBJ-WDSKDSINSA-N	C7H11NO2	C=C1C[C@H]1C[C@@H](C(=O)O)N	L-alpha-amino acids	137.3412897
Hypoglycin|C08287	159.1128787	-1	[M+NH4]+	OOJZCXFXPZGUBJ-WDSKDSINSA-N	C7H11NO2	C=C1C[C@H]1C[C@@H](C(=O)O)N	L-alpha-amino acids	136.1838494
Indospicine|C08288	174.1237268	-1	[M+H]+	SILQDLDAWPQMEL-YFKPBYRVSA-N	C7H15N3O2	C(CCC(=N)N)C[C@@H](C(=O)O)N	L-alpha-amino acids	139.3557715
Indospicine|C08288	156.1131268	-1	[M+H-H2O]+	SILQDLDAWPQMEL-YFKPBYRVSA-N	C7H15N3O2	C(CCC(=N)N)C[C@@H](C(=O)O)N	L-alpha-amino acids	135.549152
Indospicine|C08288	196.1057268	-1	[M+Na]+	SILQDLDAWPQMEL-YFKPBYRVSA-N	C7H15N3O2	C(CCC(=N)N)C[C@@H](C(=O)O)N	L-alpha-amino acids	143.9175662
Indospicine|C08288	191.1503268	-1	[M+NH4]+	SILQDLDAWPQMEL-YFKPBYRVSA-N	C7H15N3O2	C(CCC(=N)N)C[C@@H](C(=O)O)N	L-alpha-amino acids	142.8973566
Isowillardiine|C08289	200.0666058	-1	[M+H]+	AZSWUZQIIMMKOZ-BYPYZUCNSA-N	C7H9N3O4	C1=CNC(=O)N(C1=O)C[C@@H](C(=O)O)N	L-alpha-amino acids	142.8747253
Isowillardiine|C08289	182.0560058	-1	[M+H-H2O]+	AZSWUZQIIMMKOZ-BYPYZUCNSA-N	C7H9N3O4	C1=CNC(=O)N(C1=O)C[C@@H](C(=O)O)N	L-alpha-amino acids	138.9093063
Isowillardiine|C08289	222.0486058	-1	[M+Na]+	AZSWUZQIIMMKOZ-BYPYZUCNSA-N	C7H9N3O4	C1=CNC(=O)N(C1=O)C[C@@H](C(=O)O)N	L-alpha-amino acids	147.6261543
Isowillardiine|C08289	217.0932058	-1	[M+NH4]+	AZSWUZQIIMMKOZ-BYPYZUCNSA-N	C7H9N3O4	C1=CNC(=O)N(C1=O)C[C@@H](C(=O)O)N	L-alpha-amino acids	146.5635982
Lathyrine|C08290	183.0876756	-1	[M+H]+	LIRGSTWGMWYHBN-YFKPBYRVSA-N	C7H10N4O2	C1=CN=C(N=C1C[C@@H](C(=O)O)N)N	L-alpha-amino acids	140.3747367
Lathyrine|C08290	165.0770756	-1	[M+H-H2O]+	LIRGSTWGMWYHBN-YFKPBYRVSA-N	C7H10N4O2	C1=CN=C(N=C1C[C@@H](C(=O)O)N)N	L-alpha-amino acids	136.1731907
Lathyrine|C08290	205.0696756	-1	[M+Na]+	LIRGSTWGMWYHBN-YFKPBYRVSA-N	C7H10N4O2	C1=CN=C(N=C1C[C@@H](C(=O)O)N)N	L-alpha-amino acids	145.4150844
Lathyrine|C08290	200.1142756	-1	[M+NH4]+	LIRGSTWGMWYHBN-YFKPBYRVSA-N	C7H10N4O2	C1=CN=C(N=C1C[C@@H](C(=O)O)N)N	L-alpha-amino acids	144.2873335
3-Methylamino-L-alanine|C08291	119.0815276	-1	[M+H]+	UJVHVMNGOZXSOZ-VKHMYHEASA-N	C4H10N2O2	CNC[C@@H](C(=O)O)N	Alpha amino acids	129.725729
3-Methylamino-L-alanine|C08291	101.0709276	-1	[M+H-H2O]+	UJVHVMNGOZXSOZ-VKHMYHEASA-N	C4H10N2O2	CNC[C@@H](C(=O)O)N	Alpha amino acids	125.5645251
3-Methylamino-L-alanine|C08291	141.0635276	-1	[M+Na]+	UJVHVMNGOZXSOZ-VKHMYHEASA-N	C4H10N2O2	CNC[C@@H](C(=O)O)N	Alpha amino acids	134.7241987
3-Methylamino-L-alanine|C08291	136.1081276	-1	[M+NH4]+	UJVHVMNGOZXSOZ-VKHMYHEASA-N	C4H10N2O2	CNC[C@@H](C(=O)O)N	Alpha amino acids	133.6051862
alpha-(Methylenecyclopropyl)glycine|C08292	128.0706286	-1	[M+H]+	MPIZVHPMGFWKMJ-UHFFFAOYSA-N	C6H9NO2	C=C1CC1C(C(=O)O)N	L-alpha-amino acids	128.8413786
alpha-(Methylenecyclopropyl)glycine|C08292	110.0600286	-1	[M+H-H2O]+	MPIZVHPMGFWKMJ-UHFFFAOYSA-N	C6H9NO2	C=C1CC1C(C(=O)O)N	L-alpha-amino acids	124.3984855
alpha-(Methylenecyclopropyl)glycine|C08292	150.0526286	-1	[M+Na]+	MPIZVHPMGFWKMJ-UHFFFAOYSA-N	C6H9NO2	C=C1CC1C(C(=O)O)N	L-alpha-amino acids	134.1808474
alpha-(Methylenecyclopropyl)glycine|C08292	145.0972286	-1	[M+NH4]+	MPIZVHPMGFWKMJ-UHFFFAOYSA-N	C6H9NO2	C=C1CC1C(C(=O)O)N	L-alpha-amino acids	132.9852374
O-Oxalylhomoserine|C08294	192.0502871	-1	[M+H]+	VKKDEHWBBKSWQQ-VKHMYHEASA-N	C6H9NO6	C(COC(=O)C(=O)O)[C@@H](C(=O)O)N	Alpha amino acids	140.9637098
O-Oxalylhomoserine|C08294	174.0396871	-1	[M+H-H2O]+	VKKDEHWBBKSWQQ-VKHMYHEASA-N	C6H9NO6	C(COC(=O)C(=O)O)[C@@H](C(=O)O)N	Alpha amino acids	137.2875673
O-Oxalylhomoserine|C08294	214.0322871	-1	[M+Na]+	VKKDEHWBBKSWQQ-VKHMYHEASA-N	C6H9NO6	C(COC(=O)C(=O)O)[C@@H](C(=O)O)N	Alpha amino acids	145.3650791
O-Oxalylhomoserine|C08294	209.0768871	-1	[M+NH4]+	VKKDEHWBBKSWQQ-VKHMYHEASA-N	C6H9NO6	C(COC(=O)C(=O)O)[C@@H](C(=O)O)N	Alpha amino acids	144.3811436
S-[(E)-Prop-1-enyl]-L-cysteine S-oxide|C08295	178.0532643	-1	[M+H]+	OKYHUOHBRKWCQJ-FTJYXMLISA-N	C6H11NO3S	C/C=C/S(=O)C[C@@H](C(=O)O)N	Alpha amino acids	140.2210973
S-[(E)-Prop-1-enyl]-L-cysteine S-oxide|C08295	160.0426643	-1	[M+H-H2O]+	OKYHUOHBRKWCQJ-FTJYXMLISA-N	C6H11NO3S	C/C=C/S(=O)C[C@@H](C(=O)O)N	Alpha amino acids	136.4898695
S-[(E)-Prop-1-enyl]-L-cysteine S-oxide|C08295	200.0352643	-1	[M+Na]+	OKYHUOHBRKWCQJ-FTJYXMLISA-N	C6H11NO3S	C/C=C/S(=O)C[C@@H](C(=O)O)N	Alpha amino acids	144.6904587
S-[(E)-Prop-1-enyl]-L-cysteine S-oxide|C08295	195.0798643	-1	[M+NH4]+	OKYHUOHBRKWCQJ-FTJYXMLISA-N	C6H11NO3S	C/C=C/S(=O)C[C@@H](C(=O)O)N	Alpha amino acids	143.6911248
Quisqualic acid|C08296	190.0458704	-1	[M+H]+	ASNFTDCKZKHJSW-REOHCLBHSA-N	C5H7N3O5	C([C@@H](C(=O)O)N)N1C(=O)NC(=O)O1	L-alpha-amino acids	139.9488187
Quisqualic acid|C08296	172.0352704	-1	[M+H-H2O]+	ASNFTDCKZKHJSW-REOHCLBHSA-N	C5H7N3O5	C([C@@H](C(=O)O)N)N1C(=O)NC(=O)O1	L-alpha-amino acids	135.9030303
Quisqualic acid|C08296	212.0278704	-1	[M+Na]+	ASNFTDCKZKHJSW-REOHCLBHSA-N	C5H7N3O5	C([C@@H](C(=O)O)N)N1C(=O)NC(=O)O1	L-alpha-amino acids	144.7991397
Quisqualic acid|C08296	207.0724704	-1	[M+NH4]+	ASNFTDCKZKHJSW-REOHCLBHSA-N	C5H7N3O5	C([C@@H](C(=O)O)N)N1C(=O)NC(=O)O1	L-alpha-amino acids	143.7142159
Tricholomic acid|C08298	161.0557068	-1	[M+H]+	NTHMUJMQOXQYBR-OKKQSCSOSA-N	C5H8N2O4	C1[C@H](ONC1=O)[C@@H](C(=O)O)N	L-alpha-amino acids	135.082329
Tricholomic acid|C08298	143.0451068	-1	[M+H-H2O]+	NTHMUJMQOXQYBR-OKKQSCSOSA-N	C5H8N2O4	C1[C@H](ONC1=O)[C@@H](C(=O)O)N	L-alpha-amino acids	130.7252165
Tricholomic acid|C08298	183.0377068	-1	[M+Na]+	NTHMUJMQOXQYBR-OKKQSCSOSA-N	C5H8N2O4	C1[C@H](ONC1=O)[C@@H](C(=O)O)N	L-alpha-amino acids	140.3141075
Tricholomic acid|C08298	178.0823068	-1	[M+NH4]+	NTHMUJMQOXQYBR-OKKQSCSOSA-N	C5H8N2O4	C1[C@H](ONC1=O)[C@@H](C(=O)O)N	L-alpha-amino acids	139.1430574
Bufotenine|C08299	205.1335633	-1	[M+H]+	VTTONGPRPXSUTJ-UHFFFAOYSA-N	C12H16N2O	CN(C)CCC1=CNC2=C1C=C(C=C2)O	Serotonins	145.4584294
Bufotenine|C08299	187.1229633	-1	[M+H-H2O]+	VTTONGPRPXSUTJ-UHFFFAOYSA-N	C12H16N2O	CN(C)CCC1=CNC2=C1C=C(C=C2)O	Serotonins	141.3457773
Bufotenine|C08299	227.1155633	-1	[M+Na]+	VTTONGPRPXSUTJ-UHFFFAOYSA-N	C12H16N2O	CN(C)CCC1=CNC2=C1C=C(C=C2)O	Serotonins	150.3893673
Bufotenine|C08299	222.1601633	-1	[M+NH4]+	VTTONGPRPXSUTJ-UHFFFAOYSA-N	C12H16N2O	CN(C)CCC1=CNC2=C1C=C(C=C2)O	Serotonins	149.2863645
D-Cathinone|C08301	150.0913641	-1	[M+H]+	PUAQLLVFLMYYJJ-ZETCQYMHSA-N	C9H11NO	C[C@@H](C(=O)C1=CC=CC=C1)N	Alkyl-phenylketones	132.3814588
D-Cathinone|C08301	132.0807641	-1	[M+H-H2O]+	PUAQLLVFLMYYJJ-ZETCQYMHSA-N	C9H11NO	C[C@@H](C(=O)C1=CC=CC=C1)N	Alkyl-phenylketones	127.8056298
D-Cathinone|C08301	172.0733641	-1	[M+Na]+	PUAQLLVFLMYYJJ-ZETCQYMHSA-N	C9H11NO	C[C@@H](C(=O)C1=CC=CC=C1)N	Alkyl-phenylketones	137.8810315
D-Cathinone|C08301	167.1179641	-1	[M+NH4]+	PUAQLLVFLMYYJJ-ZETCQYMHSA-N	C9H11NO	C[C@@H](C(=O)C1=CC=CC=C1)N	Alkyl-phenylketones	136.6495359
N,N-Dimethyltryptamine|C08302	189.1386486	-1	[M+H]+	DMULVCHRPCFFGV-UHFFFAOYSA-N	C12H16N2	CN(C)CCC1=CNC2=CC=CC=C21	Tryptamines and derivatives	141.2945341
N,N-Dimethyltryptamine|C08302	171.1280486	-1	[M+H-H2O]+	DMULVCHRPCFFGV-UHFFFAOYSA-N	C12H16N2	CN(C)CCC1=CNC2=CC=CC=C21	Tryptamines and derivatives	137.0327378
N,N-Dimethyltryptamine|C08302	211.1206486	-1	[M+Na]+	DMULVCHRPCFFGV-UHFFFAOYSA-N	C12H16N2	CN(C)CCC1=CNC2=CC=CC=C21	Tryptamines and derivatives	146.4085275
N,N-Dimethyltryptamine|C08302	206.1652486	-1	[M+NH4]+	DMULVCHRPCFFGV-UHFFFAOYSA-N	C12H16N2	CN(C)CCC1=CNC2=CC=CC=C21	Tryptamines and derivatives	145.2641644
Galegine|C08303	128.1182475	-1	[M+H]+	UVMLHMAIUVSYOL-UHFFFAOYSA-N	C6H13N3	CC(=CCN=C(N)N)C	Guanidines	129.9902908
Galegine|C08303	110.1076475	-1	[M+H-H2O]+	UVMLHMAIUVSYOL-UHFFFAOYSA-N	C6H13N3	CC(=CCN=C(N)N)C	Guanidines	125.84457
Galegine|C08303	150.1002475	-1	[M+Na]+	UVMLHMAIUVSYOL-UHFFFAOYSA-N	C6H13N3	CC(=CCN=C(N)N)C	Guanidines	134.9693773
Galegine|C08303	145.1448475	-1	[M+NH4]+	UVMLHMAIUVSYOL-UHFFFAOYSA-N	C6H13N3	CC(=CCN=C(N)N)C	Guanidines	133.8547797
Gramine|C08304	175.1229986	-1	[M+H]+	OCDGBSUVYYVKQZ-UHFFFAOYSA-N	C11H14N2	CN(C)CC1=CNC2=CC=CC=C21	3-alkylindoles	136.7351376
Gramine|C08304	157.1123986	-1	[M+H-H2O]+	OCDGBSUVYYVKQZ-UHFFFAOYSA-N	C11H14N2	CN(C)CC1=CNC2=CC=CC=C21	3-alkylindoles	132.3217817
Gramine|C08304	197.1049986	-1	[M+Na]+	OCDGBSUVYYVKQZ-UHFFFAOYSA-N	C11H14N2	CN(C)CC1=CNC2=CC=CC=C21	3-alkylindoles	142.0349512
Gramine|C08304	192.1495986	-1	[M+NH4]+	OCDGBSUVYYVKQZ-UHFFFAOYSA-N	C11H14N2	CN(C)CC1=CNC2=CC=CC=C21	3-alkylindoles	140.8486221
Gyromitrin|C08305	101.0709629	-1	[M+H]+	IMAGWKUTFZRWSB-HWKANZROSA-N	C4H8N2O	C/C=N/N(C)C=O	N-alkylated hydrazones	126.4627843
Gyromitrin|C08305	83.0603629	-1	[M+H-H2O]+	IMAGWKUTFZRWSB-HWKANZROSA-N	C4H8N2O	C/C=N/N(C)C=O	N-alkylated hydrazones	122.1584082
Gyromitrin|C08305	123.0529629	-1	[M+Na]+	IMAGWKUTFZRWSB-HWKANZROSA-N	C4H8N2O	C/C=N/N(C)C=O	N-alkylated hydrazones	131.6379381
Gyromitrin|C08305	118.0975629	-1	[M+NH4]+	IMAGWKUTFZRWSB-HWKANZROSA-N	C4H8N2O	C/C=N/N(C)C=O	N-alkylated hydrazones	130.4789133
Hexylamine|C08306	102.1277496	-1	[M+H]+	BMVXCPBXGZKUPN-UHFFFAOYSA-N	C6H15N	CCCCCCN	Monoalkylamines	125.5004619
Hexylamine|C08306	84.1171496	-1	[M+H-H2O]+	BMVXCPBXGZKUPN-UHFFFAOYSA-N	C6H15N	CCCCCCN	Monoalkylamines	121.1604392
Hexylamine|C08306	124.1097496	-1	[M+Na]+	BMVXCPBXGZKUPN-UHFFFAOYSA-N	C6H15N	CCCCCCN	Monoalkylamines	130.7191511
Hexylamine|C08306	119.1543496	-1	[M+NH4]+	BMVXCPBXGZKUPN-UHFFFAOYSA-N	C6H15N	CCCCCCN	Monoalkylamines	129.5503097
Hordatine A|C08307	551.308902	-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	228.6892648
Hordatine A|C08307	533.298302	-1	[M+H-H2O]+	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	227.3895113
Hordatine A|C08307	573.290902	-1	[M+Na]+	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	230.1904412
Hordatine A|C08307	568.335502	-1	[M+NH4]+	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	229.8602046
Hordatine B|C08308	581.3194667	-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	235.4728501
Hordatine B|C08308	563.3088667	-1	[M+H-H2O]+	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	234.2971564
Hordatine B|C08308	603.3014667	-1	[M+Na]+	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	236.8241777
Hordatine B|C08308	598.3460667	-1	[M+NH4]+	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	236.5275671
N,N-Dimethyl-5-methoxytryptamine|C08309	219.1492133	-1	[M+H]+	ZSTKHSQDNIGFLM-UHFFFAOYSA-N	C13H18N2O	CN(C)CCC1=CNC2=C1C=C(C=C2)OC	Tryptamines and derivatives	149.6714596
N,N-Dimethyl-5-methoxytryptamine|C08309	201.1386133	-1	[M+H-H2O]+	ZSTKHSQDNIGFLM-UHFFFAOYSA-N	C13H18N2O	CN(C)CCC1=CNC2=C1C=C(C=C2)OC	Tryptamines and derivatives	145.6888544
N,N-Dimethyl-5-methoxytryptamine|C08309	241.1312133	-1	[M+Na]+	ZSTKHSQDNIGFLM-UHFFFAOYSA-N	C13H18N2O	CN(C)CCC1=CNC2=C1C=C(C=C2)OC	Tryptamines and derivatives	154.443484
N,N-Dimethyl-5-methoxytryptamine|C08309	236.1758133	-1	[M+NH4]+	ZSTKHSQDNIGFLM-UHFFFAOYSA-N	C13H18N2O	CN(C)CCC1=CNC2=C1C=C(C=C2)OC	Tryptamines and derivatives	153.3763196
N-Methylmescaline|C08310	226.1437936	-1	[M+H]+	OTXANOLOOUNVSR-UHFFFAOYSA-N	C12H19NO3	CNCCC1=CC(=C(C(=C1)OC)OC)OC	Phenethylamines	152.4146501
N-Methylmescaline|C08310	208.1331936	-1	[M+H-H2O]+	OTXANOLOOUNVSR-UHFFFAOYSA-N	C12H19NO3	CNCCC1=CC(=C(C(=C1)OC)OC)OC	Phenethylamines	148.5880778
N-Methylmescaline|C08310	248.1257936	-1	[M+Na]+	OTXANOLOOUNVSR-UHFFFAOYSA-N	C12H19NO3	CNCCC1=CC(=C(C(=C1)OC)OC)OC	Phenethylamines	156.9960188
N-Methylmescaline|C08310	243.1703936	-1	[M+NH4]+	OTXANOLOOUNVSR-UHFFFAOYSA-N	C12H19NO3	CNCCC1=CC(=C(C(=C1)OC)OC)OC	Phenethylamines	155.9718513
Muscimol|C08311	115.0502275	-1	[M+H]+	ZJQHPWUVQPJPQT-UHFFFAOYSA-N	C4H6N2O2	C1=C(ONC1=O)CN	Aralkylamines	124.4861207
Muscimol|C08311	97.0396275	-1	[M+H-H2O]+	ZJQHPWUVQPJPQT-UHFFFAOYSA-N	C4H6N2O2	C1=C(ONC1=O)CN	Aralkylamines	119.6216965
Muscimol|C08311	137.0322275	-1	[M+Na]+	ZJQHPWUVQPJPQT-UHFFFAOYSA-N	C4H6N2O2	C1=C(ONC1=O)CN	Aralkylamines	130.3411761
Muscimol|C08311	132.0768275	-1	[M+NH4]+	ZJQHPWUVQPJPQT-UHFFFAOYSA-N	C4H6N2O2	C1=C(ONC1=O)CN	Aralkylamines	129.0292406
Psilocin|C08312	205.1335633	-1	[M+H]+	SPCIYGNTAMCTRO-UHFFFAOYSA-N	C12H16N2O	CN(C)CCC1=CNC2=C1C(=CC=C2)O	Tryptamines and derivatives	145.5226507
Psilocin|C08312	187.1229633	-1	[M+H-H2O]+	SPCIYGNTAMCTRO-UHFFFAOYSA-N	C12H16N2O	CN(C)CCC1=CNC2=C1C(=CC=C2)O	Tryptamines and derivatives	141.4110408
Psilocin|C08312	227.1155633	-1	[M+Na]+	SPCIYGNTAMCTRO-UHFFFAOYSA-N	C12H16N2O	CN(C)CCC1=CNC2=C1C(=CC=C2)O	Tryptamines and derivatives	150.4522856
Psilocin|C08312	222.1601633	-1	[M+NH4]+	SPCIYGNTAMCTRO-UHFFFAOYSA-N	C12H16N2O	CN(C)CCC1=CNC2=C1C(=CC=C2)O	Tryptamines and derivatives	149.3495795
Skatole|C08313	132.0807994	-1	[M+H]+	ZFRKQXVRDFCRJG-UHFFFAOYSA-N	C9H9N	CC1=CNC2=CC=CC=C12	3-methylindoles	123.6019352
Skatole|C08313	114.0701994	-1	[M+H-H2O]+	ZFRKQXVRDFCRJG-UHFFFAOYSA-N	C9H9N	CC1=CNC2=CC=CC=C12	3-methylindoles	118.6390911
Skatole|C08313	154.0627994	-1	[M+Na]+	ZFRKQXVRDFCRJG-UHFFFAOYSA-N	C9H9N	CC1=CNC2=CC=CC=C12	3-methylindoles	129.576123
Skatole|C08313	149.1073994	-1	[M+NH4]+	ZFRKQXVRDFCRJG-UHFFFAOYSA-N	C9H9N	CC1=CNC2=CC=CC=C12	3-methylindoles	128.2374268
(9R,10R)-Dihydroxyoctadecanoic acid|C08314	317.2686599	-1	[M+H]+	VACHUYIREGFMSP-IAGOWNOFSA-N	C18H36O4	CCCCCCCC[C@H]([C@@H](CCCCCCCC(=O)O)O)O	Long-chain fatty acids	189.3803971
(9R,10R)-Dihydroxyoctadecanoic acid|C08314	299.2580599	-1	[M+H-H2O]+	VACHUYIREGFMSP-IAGOWNOFSA-N	C18H36O4	CCCCCCCC[C@H]([C@@H](CCCCCCCC(=O)O)O)O	Long-chain fatty acids	186.6264105
(9R,10R)-Dihydroxyoctadecanoic acid|C08314	339.2506599	-1	[M+Na]+	VACHUYIREGFMSP-IAGOWNOFSA-N	C18H36O4	CCCCCCCC[C@H]([C@@H](CCCCCCCC(=O)O)O)O	Long-chain fatty acids	192.6569956
(9R,10R)-Dihydroxyoctadecanoic acid|C08314	334.2952599	-1	[M+NH4]+	VACHUYIREGFMSP-IAGOWNOFSA-N	C18H36O4	CCCCCCCC[C@H]([C@@H](CCCCCCCC(=O)O)O)O	Long-chain fatty acids	191.9265189
(9Z,11E,13E)-Octadecatrienoic acid|C08315	279.2318804	-1	[M+H]+	CUXYLFPMQMFGPL-WPOADVJFSA-N	C18H30O2	CCCC/C=C/C=C/C=C\CCCCCCCC(=O)O	Lineolic acids and derivatives	175.4036904
(9Z,11E,13E)-Octadecatrienoic acid|C08315	261.2212804	-1	[M+H-H2O]+	CUXYLFPMQMFGPL-WPOADVJFSA-N	C18H30O2	CCCC/C=C/C=C/C=C\CCCCCCCC(=O)O	Lineolic acids and derivatives	172.2638563
(9Z,11E,13E)-Octadecatrienoic acid|C08315	301.2138804	-1	[M+Na]+	CUXYLFPMQMFGPL-WPOADVJFSA-N	C18H30O2	CCCC/C=C/C=C/C=C\CCCCCCCC(=O)O	Lineolic acids and derivatives	179.1516101
(9Z,11E,13E)-Octadecatrienoic acid|C08315	296.2584804	-1	[M+NH4]+	CUXYLFPMQMFGPL-WPOADVJFSA-N	C18H30O2	CCCC/C=C/C=C/C=C\CCCCCCCC(=O)O	Lineolic acids and derivatives	178.3148561
Erucic acid|C08316	339.3257809	-1	[M+H]+	DPUOLQHDNGRHBS-KTKRTIGZSA-N	C22H42O2	CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O	Very long-chain fatty acids	198.4924634
Erucic acid|C08316	321.3151809	-1	[M+H-H2O]+	DPUOLQHDNGRHBS-KTKRTIGZSA-N	C22H42O2	CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O	Very long-chain fatty acids	195.941449
Erucic acid|C08316	361.3077809	-1	[M+Na]+	DPUOLQHDNGRHBS-KTKRTIGZSA-N	C22H42O2	CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O	Very long-chain fatty acids	201.5253349
Erucic acid|C08316	356.3523809	-1	[M+NH4]+	DPUOLQHDNGRHBS-KTKRTIGZSA-N	C22H42O2	CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O	Very long-chain fatty acids	200.8494121
12-Hydroxydodecanoic acid|C08317	217.1798448	-1	[M+H]+	ZDHCZVWCTKTBRY-UHFFFAOYSA-N	C12H24O3	C(CCCCCC(=O)O)CCCCCO	Medium-chain hydroxy acids and derivatives	152.0581615
12-Hydroxydodecanoic acid|C08317	199.1692448	-1	[M+H-H2O]+	ZDHCZVWCTKTBRY-UHFFFAOYSA-N	C12H24O3	C(CCCCCC(=O)O)CCCCCO	Medium-chain hydroxy acids and derivatives	148.596704
12-Hydroxydodecanoic acid|C08317	239.1618448	-1	[M+Na]+	ZDHCZVWCTKTBRY-UHFFFAOYSA-N	C12H24O3	C(CCCCCC(=O)O)CCCCCO	Medium-chain hydroxy acids and derivatives	156.1983094
12-Hydroxydodecanoic acid|C08317	234.2064448	-1	[M+NH4]+	ZDHCZVWCTKTBRY-UHFFFAOYSA-N	C12H24O3	C(CCCCCC(=O)O)CCCCCO	Medium-chain hydroxy acids and derivatives	155.2731771
(9Z,12Z)-(8R)-Hydroxyoctadeca-9,12-dienoic acid|C08318	297.2424451	-1	[M+H]+	UKRXAPMQXXXXTD-QMEIEYGNSA-N	C18H32O3	CCCCC/C=C\C/C=C\[C@@H](CCCCCCC(=O)O)O	Lineolic acids and derivatives	181.2405355
(9Z,12Z)-(8R)-Hydroxyoctadeca-9,12-dienoic acid|C08318	279.2318451	-1	[M+H-H2O]+	UKRXAPMQXXXXTD-QMEIEYGNSA-N	C18H32O3	CCCCC/C=C\C/C=C\[C@@H](CCCCCCC(=O)O)O	Lineolic acids and derivatives	178.2666547
(9Z,12Z)-(8R)-Hydroxyoctadeca-9,12-dienoic acid|C08318	319.2244451	-1	[M+Na]+	UKRXAPMQXXXXTD-QMEIEYGNSA-N	C18H32O3	CCCCC/C=C\C/C=C\[C@@H](CCCCCCC(=O)O)O	Lineolic acids and derivatives	184.7854383
(9Z,12Z)-(8R)-Hydroxyoctadeca-9,12-dienoic acid|C08318	314.2690451	-1	[M+NH4]+	UKRXAPMQXXXXTD-QMEIEYGNSA-N	C18H32O3	CCCCC/C=C\C/C=C\[C@@H](CCCCCCC(=O)O)O	Lineolic acids and derivatives	183.994491
alpha-Licanic acid|C08319	293.211145	-1	[M+H]+	DTRGDWOPRCXRET-WPOADVJFSA-N	C18H28O3	CCCC/C=C/C=C/C=C\CCCCC(=O)CCC(=O)O	Lineolic acids and derivatives	177.7409533
alpha-Licanic acid|C08319	275.200545	-1	[M+H-H2O]+	DTRGDWOPRCXRET-WPOADVJFSA-N	C18H28O3	CCCC/C=C/C=C/C=C\CCCCC(=O)CCC(=O)O	Lineolic acids and derivatives	174.657316
alpha-Licanic acid|C08319	315.193145	-1	[M+Na]+	DTRGDWOPRCXRET-WPOADVJFSA-N	C18H28O3	CCCC/C=C/C=C/C=C\CCCCC(=O)CCC(=O)O	Lineolic acids and derivatives	181.4195517
alpha-Licanic acid|C08319	310.237745	-1	[M+NH4]+	DTRGDWOPRCXRET-WPOADVJFSA-N	C18H28O3	CCCC/C=C/C=C/C=C\CCCCC(=O)CCC(=O)O	Lineolic acids and derivatives	180.5984931
Tetracosanoic acid|C08320	369.3727312	-1	[M+H]+	QZZGJDVWLFXDLK-UHFFFAOYSA-N	C24H48O2	CCCCCCCCCCCCCCCCCCCCCCCC(=O)O	Very long-chain fatty acids	212.4791353
Tetracosanoic acid|C08320	351.3621312	-1	[M+H-H2O]+	QZZGJDVWLFXDLK-UHFFFAOYSA-N	C24H48O2	CCCCCCCCCCCCCCCCCCCCCCCC(=O)O	Very long-chain fatty acids	210.1985233
Tetracosanoic acid|C08320	391.3547312	-1	[M+Na]+	QZZGJDVWLFXDLK-UHFFFAOYSA-N	C24H48O2	CCCCCCCCCCCCCCCCCCCCCCCC(=O)O	Very long-chain fatty acids	215.1851121
Tetracosanoic acid|C08320	386.3993312	-1	[M+NH4]+	QZZGJDVWLFXDLK-UHFFFAOYSA-N	C24H48O2	CCCCCCCCCCCCCCCCCCCCCCCC(=O)O	Very long-chain fatty acids	214.5825735
Malvalic acid|C08321	281.2475305	-1	[M+H]+	HPSSZFFAYWBIPY-UHFFFAOYSA-N	C18H32O2	CCCCCCCCC1=C(C1)CCCCCCC(=O)O	Long-chain fatty acids	178.1724666
Malvalic acid|C08321	263.2369305	-1	[M+H-H2O]+	HPSSZFFAYWBIPY-UHFFFAOYSA-N	C18H32O2	CCCCCCCCC1=C(C1)CCCCCCC(=O)O	Long-chain fatty acids	175.1610062
Malvalic acid|C08321	303.2295305	-1	[M+Na]+	HPSSZFFAYWBIPY-UHFFFAOYSA-N	C18H32O2	CCCCCCCCC1=C(C1)CCCCCCC(=O)O	Long-chain fatty acids	181.7621697
Malvalic acid|C08321	298.2741305	-1	[M+NH4]+	HPSSZFFAYWBIPY-UHFFFAOYSA-N	C18H32O2	CCCCCCCCC1=C(C1)CCCCCCC(=O)O	Long-chain fatty acids	180.9612272
Myristoleic acid|C08322	227.2005803	-1	[M+H]+	YWWVWXASSLXJHU-WAYWQWQTSA-N	C14H26O2	CCCC/C=C\CCCCCCCC(=O)O	Long-chain fatty acids	160.7040881
Myristoleic acid|C08322	209.1899803	-1	[M+H-H2O]+	YWWVWXASSLXJHU-WAYWQWQTSA-N	C14H26O2	CCCC/C=C\CCCCCCCC(=O)O	Long-chain fatty acids	157.255455
Myristoleic acid|C08322	249.1825803	-1	[M+Na]+	YWWVWXASSLXJHU-WAYWQWQTSA-N	C14H26O2	CCCC/C=C\CCCCCCCC(=O)O	Long-chain fatty acids	164.8285237
Myristoleic acid|C08322	244.2271803	-1	[M+NH4]+	YWWVWXASSLXJHU-WAYWQWQTSA-N	C14H26O2	CCCC/C=C\CCCCCCCC(=O)O	Long-chain fatty acids	163.9069378
(15Z)-Tetracosenoic acid|C08323	367.3570811	-1	[M+H]+	GWHCXVQVJPWHRF-KTKRTIGZSA-N	C24H46O2	CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O	Very long-chain fatty acids	207.7047057
(15Z)-Tetracosenoic acid|C08323	349.3464811	-1	[M+H-H2O]+	GWHCXVQVJPWHRF-KTKRTIGZSA-N	C24H46O2	CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O	Very long-chain fatty acids	205.3631912
(15Z)-Tetracosenoic acid|C08323	389.3390811	-1	[M+Na]+	GWHCXVQVJPWHRF-KTKRTIGZSA-N	C24H46O2	CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O	Very long-chain fatty acids	210.4840701
(15Z)-Tetracosenoic acid|C08323	384.3836811	-1	[M+NH4]+	GWHCXVQVJPWHRF-KTKRTIGZSA-N	C24H46O2	CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O	Very long-chain fatty acids	209.8650796
Acalyphin|C08324	361.1241804	-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	181.1117659
Acalyphin|C08324	343.1135804	-1	[M+H-H2O]+	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	178.2355651
Acalyphin|C08324	383.1061804	-1	[M+Na]+	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	184.5279707
Acalyphin|C08324	378.1507804	-1	[M+NH4]+	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	183.7669392
Amygdalin|C08325	458.1657109	-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	204.5771116
Amygdalin|C08325	440.1551109	-1	[M+H-H2O]+	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	202.5734931
Amygdalin|C08325	480.1477109	-1	[M+Na]+	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	206.9296199
Amygdalin|C08325	475.1923109	-1	[M+NH4]+	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	206.4082294
Anthemis glycoside A|C08326	868.287008	-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	263.5653483
Anthemis glycoside A|C08326	850.276408	-1	[M+H-H2O]+	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	264.0754024
Anthemis glycoside A|C08326	890.269008	-1	[M+Na]+	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	262.8811573
Anthemis glycoside A|C08326	885.313608	-1	[M+NH4]+	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	263.0412668
Anthemis glycoside B|C08327	736.2447492	-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	249.3694396
Anthemis glycoside B|C08327	718.2341492	-1	[M+H-H2O]+	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	249.2457922
Anthemis glycoside B|C08327	758.2267492	-1	[M+Na]+	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	249.4456924
Anthemis glycoside B|C08327	753.2713492	-1	[M+NH4]+	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	249.4356362
Cardiospermin|C08328	276.107802	-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	162.8067666
Cardiospermin|C08328	258.097202	-1	[M+H-H2O]+	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	159.479829
Cardiospermin|C08328	298.089802	-1	[M+Na]+	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	166.77567
Cardiospermin|C08328	293.134402	-1	[M+NH4]+	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	165.8898123
Deidaclin|C08329	272.1128874	-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	162.9276773
Deidaclin|C08329	254.1022874	-1	[M+H-H2O]+	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	159.4393482
Deidaclin|C08329	294.0948874	-1	[M+Na]+	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	167.0928866
Deidaclin|C08329	289.1394874	-1	[M+NH4]+	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	166.1628438
p-Glucosyloxymandelonitrile|C08330	312.107802	-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	172.2028099
p-Glucosyloxymandelonitrile|C08330	294.097202	-1	[M+H-H2O]+	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	169.0540948
p-Glucosyloxymandelonitrile|C08330	334.089802	-1	[M+Na]+	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	175.9523618
p-Glucosyloxymandelonitrile|C08330	329.134402	-1	[M+NH4]+	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	175.1161219
Gynocardin|C08331	304.1027166	-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	169.065725
Gynocardin|C08331	286.0921166	-1	[M+H-H2O]+	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	165.8108767
Gynocardin|C08331	326.0847166	-1	[M+Na]+	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	172.9448318
Gynocardin|C08331	321.1293166	-1	[M+NH4]+	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	172.0793872
Heterodendrin|C08332	262.1285375	-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	160.4550596
Heterodendrin|C08332	244.1179375	-1	[M+H-H2O]+	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	157.0654844
Heterodendrin|C08332	284.1105375	-1	[M+Na]+	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	164.501025
Heterodendrin|C08332	279.1551375	-1	[M+NH4]+	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	163.5977387
Linustatin|C08333	410.1657109	-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	193.6512123
Linustatin|C08333	392.1551109	-1	[M+H-H2O]+	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	191.3427148
Linustatin|C08333	432.1477109	-1	[M+Na]+	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	196.3755105
Linustatin|C08333	427.1923109	-1	[M+NH4]+	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	195.770347
Lotaustralin|C08334	262.1285375	-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	160.9034662
Lotaustralin|C08334	244.1179375	-1	[M+H-H2O]+	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	157.4582279
Lotaustralin|C08334	284.1105375	-1	[M+Na]+	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	165.017438
Lotaustralin|C08334	279.1551375	-1	[M+NH4]+	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	164.0988153
Neolinustatin|C08336	424.181361	-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	198.3536074
Neolinustatin|C08336	406.170761	-1	[M+H-H2O]+	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	196.1437347
Neolinustatin|C08336	446.163361	-1	[M+Na]+	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	200.9579361
Neolinustatin|C08336	441.207961	-1	[M+NH4]+	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	200.3797756
Proacaciberin|C08337	392.1551462	-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	190.5262802
Proacaciberin|C08337	374.1445462	-1	[M+H-H2O]+	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	188.0693292
Proacaciberin|C08337	414.1371462	-1	[M+Na]+	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	193.4313984
Proacaciberin|C08337	409.1817462	-1	[M+NH4]+	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	192.7855122
Proacacipetalin|C08338	260.1128874	-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	160.1542181
Proacacipetalin|C08338	242.1022874	-1	[M+H-H2O]+	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	156.7177004
Proacacipetalin|C08338	282.0948874	-1	[M+Na]+	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	164.2573997
Proacacipetalin|C08338	277.1394874	-1	[M+NH4]+	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	163.3412237
Proteacin|C08339	474.1606255	-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	206.3224933
Proteacin|C08339	456.1500255	-1	[M+H-H2O]+	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	204.4565431
Proteacin|C08339	496.1426255	-1	[M+Na]+	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	208.507447
Proteacin|C08339	491.1872255	-1	[M+NH4]+	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	208.0237795
Sarmentosin|C08340	276.107802	-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	161.3212171
Sarmentosin|C08340	258.097202	-1	[M+H-H2O]+	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	158.0245545
Sarmentosin|C08340	298.089802	-1	[M+Na]+	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	165.2533554
Sarmentosin|C08340	293.134402	-1	[M+NH4]+	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	164.3757673
Sarmentosin epoxide|C08341	292.1027166	-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	165.0361162
Sarmentosin epoxide|C08341	274.0921166	-1	[M+H-H2O]+	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	161.7017633
Sarmentosin epoxide|C08341	314.0847166	-1	[M+Na]+	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	169.0127952
Sarmentosin epoxide|C08341	309.1293166	-1	[M+NH4]+	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	168.1253059
Triglochinin|C08342	360.0925459	-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	177.8800318
Triglochinin|C08342	342.0819459	-1	[M+H-H2O]+	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	175.239851
Triglochinin|C08342	382.0745459	-1	[M+Na]+	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	181.009837
Triglochinin|C08342	377.1191459	-1	[M+NH4]+	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	180.3132046
Volkenin|C08344	288.107802	-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	166.1186819
Volkenin|C08344	270.097202	-1	[M+H-H2O]+	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	162.7621005
Volkenin|C08344	310.089802	-1	[M+Na]+	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	170.1224986
Volkenin|C08344	305.134402	-1	[M+NH4]+	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	169.2288917
Zierin|C08345	312.107802	-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	172.3412309
Zierin|C08345	294.097202	-1	[M+H-H2O]+	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	169.1182187
Zierin|C08345	334.089802	-1	[M+Na]+	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	176.1812554
Zierin|C08345	329.134402	-1	[M+NH4]+	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	175.3246416
beta-D-Apiose|C08346	151.0601235	-1	[M+H]+	ASNHGEVAWNWCRQ-VPENINKCSA-N	C5H10O5	C1[C@@]([C@H]([C@@H](O1)O)O)(CO)O	Pentoses	132.3082597
beta-D-Apiose|C08346	133.0495235	-1	[M+H-H2O]+	ASNHGEVAWNWCRQ-VPENINKCSA-N	C5H10O5	C1[C@@]([C@H]([C@@H](O1)O)O)(CO)O	Pentoses	127.8554645
beta-D-Apiose|C08346	173.0421235	-1	[M+Na]+	ASNHGEVAWNWCRQ-VPENINKCSA-N	C5H10O5	C1[C@@]([C@H]([C@@H](O1)O)O)(CO)O	Pentoses	137.6576452
beta-D-Apiose|C08346	168.0867235	-1	[M+NH4]+	ASNHGEVAWNWCRQ-VPENINKCSA-N	C5H10O5	C1[C@@]([C@H]([C@@H](O1)O)O)(CO)O	Pentoses	136.4600064
Estradiol-17beta 3-sulfate|C08357	353.1417451	-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	184.103533
Estradiol-17beta 3-sulfate|C08357	335.1311451	-1	[M+H-H2O]+	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	181.3110943
Estradiol-17beta 3-sulfate|C08357	375.1237451	-1	[M+Na]+	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	187.4194878
Estradiol-17beta 3-sulfate|C08357	370.1683451	-1	[M+NH4]+	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	186.6808643
2-Methoxyestrone 3-sulfate|C08358	381.1366597	-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	189.1143012
2-Methoxyestrone 3-sulfate|C08358	363.1260597	-1	[M+H-H2O]+	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	186.4866978
2-Methoxyestrone 3-sulfate|C08358	403.1186597	-1	[M+Na]+	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	192.2293358
2-Methoxyestrone 3-sulfate|C08358	398.1632597	-1	[M+NH4]+	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	191.5359751
2-Methoxyestradiol-17beta 3-sulfate|C08359	383.1523098	-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	190.4395545
2-Methoxyestradiol-17beta 3-sulfate|C08359	365.1417098	-1	[M+H-H2O]+	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	187.8622352
2-Methoxyestradiol-17beta 3-sulfate|C08359	405.1343098	-1	[M+Na]+	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	193.4933974
2-Methoxyestradiol-17beta 3-sulfate|C08359	400.1789098	-1	[M+NH4]+	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	192.8138128
(9Z)-Hexadecenoic acid|C08362	255.2318804	-1	[M+H]+	SECPZKHBENQXJG-FPLPWBNLSA-N	C16H30O2	CCCCCC/C=C\CCCCCCCC(=O)O	Long-chain fatty acids	170.0733184
(9Z)-Hexadecenoic acid|C08362	237.2212804	-1	[M+H-H2O]+	SECPZKHBENQXJG-FPLPWBNLSA-N	C16H30O2	CCCCCC/C=C\CCCCCCCC(=O)O	Long-chain fatty acids	166.8543698
(9Z)-Hexadecenoic acid|C08362	277.2138804	-1	[M+Na]+	SECPZKHBENQXJG-FPLPWBNLSA-N	C16H30O2	CCCCCC/C=C\CCCCCCCC(=O)O	Long-chain fatty acids	173.9176505
(9Z)-Hexadecenoic acid|C08362	272.2584804	-1	[M+NH4]+	SECPZKHBENQXJG-FPLPWBNLSA-N	C16H30O2	CCCCCC/C=C\CCCCCCCC(=O)O	Long-chain fatty acids	173.0591798
(6Z)-Octadecenoic acid|C08363	283.2631806	-1	[M+H]+	CNVZJPUDSLNTQU-SEYXRHQNSA-N	C18H34O2	CCCCCCCCCCC/C=C\CCCCC(=O)O	Long-chain fatty acids	179.5693575
(6Z)-Octadecenoic acid|C08363	265.2525806	-1	[M+H-H2O]+	CNVZJPUDSLNTQU-SEYXRHQNSA-N	C18H34O2	CCCCCCCCCCC/C=C\CCCCC(=O)O	Long-chain fatty acids	176.5778762
(6Z)-Octadecenoic acid|C08363	305.2451806	-1	[M+Na]+	CNVZJPUDSLNTQU-SEYXRHQNSA-N	C18H34O2	CCCCCCCCCCC/C=C\CCCCC(=O)O	Long-chain fatty acids	183.1368209
(6Z)-Octadecenoic acid|C08363	300.2897806	-1	[M+NH4]+	CNVZJPUDSLNTQU-SEYXRHQNSA-N	C18H34O2	CCCCCCCCCCC/C=C\CCCCC(=O)O	Long-chain fatty acids	182.3406855
Ricinoleic acid|C08365	299.2580952	-1	[M+H]+	WBHHMMIMDMUBKC-QJWNTBNXSA-N	C18H34O3	CCCCCC[C@H](C/C=C\CCCCCCCC(=O)O)O	Long-chain fatty acids	183.1736945
Ricinoleic acid|C08365	281.2474952	-1	[M+H-H2O]+	WBHHMMIMDMUBKC-QJWNTBNXSA-N	C18H34O3	CCCCCC[C@H](C/C=C\CCCCCCCC(=O)O)O	Long-chain fatty acids	180.2752825
Ricinoleic acid|C08365	321.2400952	-1	[M+Na]+	WBHHMMIMDMUBKC-QJWNTBNXSA-N	C18H34O3	CCCCCC[C@H](C/C=C\CCCCCCCC(=O)O)O	Long-chain fatty acids	186.6268401
Ricinoleic acid|C08365	316.2846952	-1	[M+NH4]+	WBHHMMIMDMUBKC-QJWNTBNXSA-N	C18H34O3	CCCCCC[C@H](C/C=C\CCCCCCCC(=O)O)O	Long-chain fatty acids	185.8565421
Sterculic acid|C08366	295.2631806	-1	[M+H]+	PQRKPYLNZGDCFH-UHFFFAOYSA-N	C19H34O2	CCCCCCCCC1=C(C1)CCCCCCCC(=O)O	Medium-chain fatty acids	183.1564228
Sterculic acid|C08366	277.2525806	-1	[M+H-H2O]+	PQRKPYLNZGDCFH-UHFFFAOYSA-N	C19H34O2	CCCCCCCCC1=C(C1)CCCCCCCC(=O)O	Medium-chain fatty acids	180.2667158
Sterculic acid|C08366	317.2451806	-1	[M+Na]+	PQRKPYLNZGDCFH-UHFFFAOYSA-N	C19H34O2	CCCCCCCCC1=C(C1)CCCCCCCC(=O)O	Medium-chain fatty acids	186.5980535
Sterculic acid|C08366	312.2897806	-1	[M+NH4]+	PQRKPYLNZGDCFH-UHFFFAOYSA-N	C19H34O2	CCCCCCCCC1=C(C1)CCCCCCCC(=O)O	Medium-chain fatty acids	185.8304368
(11E)-Octadecenoic acid|C08367	283.2631806	-1	[M+H]+	UWHZIFQPPBDJPM-BQYQJAHWSA-N	C18H34O2	CCCCCC/C=C/CCCCCCCCCC(=O)O	Long-chain fatty acids	179.5693575
(11E)-Octadecenoic acid|C08367	265.2525806	-1	[M+H-H2O]+	UWHZIFQPPBDJPM-BQYQJAHWSA-N	C18H34O2	CCCCCC/C=C/CCCCCCCCCC(=O)O	Long-chain fatty acids	176.5778762
(11E)-Octadecenoic acid|C08367	305.2451806	-1	[M+Na]+	UWHZIFQPPBDJPM-BQYQJAHWSA-N	C18H34O2	CCCCCC/C=C/CCCCCCCCCC(=O)O	Long-chain fatty acids	183.1368209
(11E)-Octadecenoic acid|C08367	300.2897806	-1	[M+NH4]+	UWHZIFQPPBDJPM-BQYQJAHWSA-N	C18H34O2	CCCCCC/C=C/CCCCCCCCCC(=O)O	Long-chain fatty acids	182.3406855
Vernolic acid|C08368	297.2424451	-1	[M+H]+	CCPPLLJZDQAOHD-BEBBCNLGSA-N	C18H32O3	CCCCC[C@H]1[C@H](O1)C/C=C\CCCCCCCC(=O)O	Long-chain fatty acids	182.3871097
Vernolic acid|C08368	279.2318451	-1	[M+H-H2O]+	CCPPLLJZDQAOHD-BEBBCNLGSA-N	C18H32O3	CCCCC[C@H]1[C@H](O1)C/C=C\CCCCCCCC(=O)O	Long-chain fatty acids	179.4252505
Vernolic acid|C08368	319.2244451	-1	[M+Na]+	CCPPLLJZDQAOHD-BEBBCNLGSA-N	C18H32O3	CCCCC[C@H]1[C@H](O1)C/C=C\CCCCCCCC(=O)O	Long-chain fatty acids	185.9159497
Vernolic acid|C08368	314.2690451	-1	[M+NH4]+	CCPPLLJZDQAOHD-BEBBCNLGSA-N	C18H32O3	CCCCC[C@H]1[C@H](O1)C/C=C\CCCCCCCC(=O)O	Long-chain fatty acids	185.1287566
Diallyl disulfide|C08369	147.0296924	-1	[M+H]+	PFRGXCVKLLPLIP-UHFFFAOYSA-N	C6H10S2	C=CCSSCC=C	Allyl sulfur compounds	128.8129577
Diallyl disulfide|C08369	129.0190924	-1	[M+H-H2O]+	PFRGXCVKLLPLIP-UHFFFAOYSA-N	C6H10S2	C=CCSSCC=C	Allyl sulfur compounds	124.849028
Diallyl disulfide|C08369	169.0116924	-1	[M+Na]+	PFRGXCVKLLPLIP-UHFFFAOYSA-N	C6H10S2	C=CCSSCC=C	Allyl sulfur compounds	133.5695457
Diallyl disulfide|C08369	164.0562924	-1	[M+NH4]+	PFRGXCVKLLPLIP-UHFFFAOYSA-N	C6H10S2	C=CCSSCC=C	Allyl sulfur compounds	132.5051608
Diallyl sulfide|C08370	115.0576214	-1	[M+H]+	UBJVUCKUDDKUJF-UHFFFAOYSA-N	C6H10S	C=CCSCC=C	Allyl sulfur compounds	124.0576818
Diallyl sulfide|C08370	97.0470214	-1	[M+H-H2O]+	UBJVUCKUDDKUJF-UHFFFAOYSA-N	C6H10S	C=CCSCC=C	Allyl sulfur compounds	119.8406397
Diallyl sulfide|C08370	137.0396214	-1	[M+Na]+	UBJVUCKUDDKUJF-UHFFFAOYSA-N	C6H10S	C=CCSCC=C	Allyl sulfur compounds	129.1257692
Diallyl sulfide|C08370	132.0842214	-1	[M+NH4]+	UBJVUCKUDDKUJF-UHFFFAOYSA-N	C6H10S	C=CCSCC=C	Allyl sulfur compounds	127.9909231
Dimethyl disulfide|C08371	94.99839224	-1	[M+H]+	WQOXQRCZOLPYPM-UHFFFAOYSA-N	C2H6S2	CSSC	Dialkyldisulfides	122.5321685
Dimethyl disulfide|C08371	76.98779224	-1	[M+H-H2O]+	WQOXQRCZOLPYPM-UHFFFAOYSA-N	C2H6S2	CSSC	Dialkyldisulfides	118.4024294
Dimethyl disulfide|C08371	116.9803922	-1	[M+Na]+	WQOXQRCZOLPYPM-UHFFFAOYSA-N	C2H6S2	CSSC	Dialkyldisulfides	127.497217
Dimethyl disulfide|C08371	112.0249922	-1	[M+NH4]+	WQOXQRCZOLPYPM-UHFFFAOYSA-N	C2H6S2	CSSC	Dialkyldisulfides	126.3852617
Dimethyl trisulfide|C08372	126.9704632	-1	[M+H]+	YWHLKYXPLRWGSE-UHFFFAOYSA-N	C2H6S3	CSSSC	Organic trisulfides	123.8070154
Dimethyl trisulfide|C08372	108.9598632	-1	[M+H-H2O]+	YWHLKYXPLRWGSE-UHFFFAOYSA-N	C2H6S3	CSSSC	Organic trisulfides	119.9441557
Dimethyl trisulfide|C08372	148.9524632	-1	[M+Na]+	YWHLKYXPLRWGSE-UHFFFAOYSA-N	C2H6S3	CSSSC	Organic trisulfides	128.4430784
Dimethyl trisulfide|C08372	143.9970632	-1	[M+NH4]+	YWHLKYXPLRWGSE-UHFFFAOYSA-N	C2H6S3	CSSSC	Organic trisulfides	127.4055916
Dipropyl disulfide|C08373	151.0609926	-1	[M+H]+	ALVPFGSHPUPROW-UHFFFAOYSA-N	C6H14S2	CCCSSCCC	Dialkyldisulfides	132.7291667
Dipropyl disulfide|C08373	133.0503926	-1	[M+H-H2O]+	ALVPFGSHPUPROW-UHFFFAOYSA-N	C6H14S2	CCCSSCCC	Dialkyldisulfides	128.9040098
Dipropyl disulfide|C08373	173.0429926	-1	[M+Na]+	ALVPFGSHPUPROW-UHFFFAOYSA-N	C6H14S2	CCCSSCCC	Dialkyldisulfides	137.316006
Dipropyl disulfide|C08373	168.0875926	-1	[M+NH4]+	ALVPFGSHPUPROW-UHFFFAOYSA-N	C6H14S2	CCCSSCCC	Dialkyldisulfides	136.2899205
Dodecane|C08374	171.210751	-1	[M+H]+	SNRUBQQJIBEYMU-UHFFFAOYSA-N	C12H26	CCCCCCCCCCCC	Alkanes	149.2138229
Dodecane|C08374	153.200151	-1	[M+H-H2O]+	SNRUBQQJIBEYMU-UHFFFAOYSA-N	C12H26	CCCCCCCCCCCC	Alkanes	145.3777054
Dodecane|C08374	193.192751	-1	[M+Na]+	SNRUBQQJIBEYMU-UHFFFAOYSA-N	C12H26	CCCCCCCCCCCC	Alkanes	153.8136462
Dodecane|C08374	188.237351	-1	[M+NH4]+	SNRUBQQJIBEYMU-UHFFFAOYSA-N	C12H26	CCCCCCCCCCCC	Alkanes	152.7846691
(3Z,6Z,9Z)-3,6,9-Dodecatrien-1-ol|C08375	181.1587154	-1	[M+H]+	OFAUAWIRDOCHFP-PDBXOOCHSA-N	C12H20O	CC/C=C\C/C=C\C/C=C\CCO	Fatty alcohols	145.2838848
(3Z,6Z,9Z)-3,6,9-Dodecatrien-1-ol|C08375	163.1481154	-1	[M+H-H2O]+	OFAUAWIRDOCHFP-PDBXOOCHSA-N	C12H20O	CC/C=C\C/C=C\C/C=C\CCO	Fatty alcohols	141.381993
(3Z,6Z,9Z)-3,6,9-Dodecatrien-1-ol|C08375	203.1407154	-1	[M+Na]+	OFAUAWIRDOCHFP-PDBXOOCHSA-N	C12H20O	CC/C=C\C/C=C\C/C=C\CCO	Fatty alcohols	149.9626361
(3Z,6Z,9Z)-3,6,9-Dodecatrien-1-ol|C08375	198.1853154	-1	[M+NH4]+	OFAUAWIRDOCHFP-PDBXOOCHSA-N	C12H20O	CC/C=C\C/C=C\C/C=C\CCO	Fatty alcohols	148.9159968
Hentriacontane|C08376	437.5081026	-1	[M+H]+	IUJAMGNYPWYUPM-UHFFFAOYSA-N	C31H64	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	Alkanes	239.8614834
Hentriacontane|C08376	419.4975026	-1	[M+H-H2O]+	IUJAMGNYPWYUPM-UHFFFAOYSA-N	C31H64	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	Alkanes	238.1495961
Hentriacontane|C08376	459.4901026	-1	[M+Na]+	IUJAMGNYPWYUPM-UHFFFAOYSA-N	C31H64	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	Alkanes	241.8855583
Hentriacontane|C08376	454.5347026	-1	[M+NH4]+	IUJAMGNYPWYUPM-UHFFFAOYSA-N	C31H64	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	Alkanes	241.4355536
14,16-Hentriacontanedione|C08377	465.4666316	-1	[M+H]+	LZBJUTTUMRSJBP-UHFFFAOYSA-N	C31H60O2	CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCC	Beta-diketones	239.8414341
14,16-Hentriacontanedione|C08377	447.4560316	-1	[M+H-H2O]+	LZBJUTTUMRSJBP-UHFFFAOYSA-N	C31H60O2	CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCC	Beta-diketones	238.1827434
14,16-Hentriacontanedione|C08377	487.4486316	-1	[M+Na]+	LZBJUTTUMRSJBP-UHFFFAOYSA-N	C31H60O2	CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCC	Beta-diketones	241.7988035
14,16-Hentriacontanedione|C08377	482.4932316	-1	[M+NH4]+	LZBJUTTUMRSJBP-UHFFFAOYSA-N	C31H60O2	CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCC	Beta-diketones	241.3640042
Hentriacontan-1-ol|C08378	453.5030172	-1	[M+H]+	ROOBHHSRWJOKSH-UHFFFAOYSA-N	C31H64O	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO	Fatty alcohols	242.0282479
Hentriacontan-1-ol|C08378	435.4924172	-1	[M+H-H2O]+	ROOBHHSRWJOKSH-UHFFFAOYSA-N	C31H64O	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO	Fatty alcohols	240.3860252
Hentriacontan-1-ol|C08378	475.4850172	-1	[M+Na]+	ROOBHHSRWJOKSH-UHFFFAOYSA-N	C31H64O	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO	Fatty alcohols	243.9676077
Hentriacontan-1-ol|C08378	470.5296172	-1	[M+NH4]+	ROOBHHSRWJOKSH-UHFFFAOYSA-N	C31H64O	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO	Fatty alcohols	243.5366686
Hentriacontan-16-one|C08379	451.4873671	-1	[M+H]+	UNRFDARCMOHDBJ-UHFFFAOYSA-N	C31H62O	CCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCC	Ketones	239.4767824
Hentriacontan-16-one|C08379	433.4767671	-1	[M+H-H2O]+	UNRFDARCMOHDBJ-UHFFFAOYSA-N	C31H62O	CCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCC	Ketones	237.7899055
Hentriacontan-16-one|C08379	473.4693671	-1	[M+Na]+	UNRFDARCMOHDBJ-UHFFFAOYSA-N	C31H62O	CCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCC	Ketones	241.4692677
Hentriacontan-16-one|C08379	468.5139671	-1	[M+NH4]+	UNRFDARCMOHDBJ-UHFFFAOYSA-N	C31H62O	CCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCC	Ketones	241.026485
2-Heptanone|C08380	115.1117652	-1	[M+H]+	CATSNJVOTSVZJV-UHFFFAOYSA-N	C7H14O	CCCCCC(=O)C	Ketones	128.3630609
2-Heptanone|C08380	97.1011652	-1	[M+H-H2O]+	CATSNJVOTSVZJV-UHFFFAOYSA-N	C7H14O	CCCCCC(=O)C	Ketones	124.0447951
2-Heptanone|C08380	137.0937652	-1	[M+Na]+	CATSNJVOTSVZJV-UHFFFAOYSA-N	C7H14O	CCCCCC(=O)C	Ketones	133.5541907
2-Heptanone|C08380	132.1383652	-1	[M+NH4]+	CATSNJVOTSVZJV-UHFFFAOYSA-N	C7H14O	CCCCCC(=O)C	Ketones	132.391657
Hexacosan-1-ol|C08381	383.4247668	-1	[M+H]+	IRHTZOCLLONTOC-UHFFFAOYSA-N	C26H54O	CCCCCCCCCCCCCCCCCCCCCCCCCCO	Fatty alcohols	220.8237036
Hexacosan-1-ol|C08381	365.4141668	-1	[M+H-H2O]+	IRHTZOCLLONTOC-UHFFFAOYSA-N	C26H54O	CCCCCCCCCCCCCCCCCCCCCCCCCCO	Fatty alcohols	218.7051068
Hexacosan-1-ol|C08381	405.4067668	-1	[M+Na]+	IRHTZOCLLONTOC-UHFFFAOYSA-N	C26H54O	CCCCCCCCCCCCCCCCCCCCCCCCCCO	Fatty alcohols	223.3353649
Hexacosan-1-ol|C08381	400.4513668	-1	[M+NH4]+	IRHTZOCLLONTOC-UHFFFAOYSA-N	C26H54O	CCCCCCCCCCCCCCCCCCCCCCCCCCO	Fatty alcohols	222.7762985
Lenthionine|C08382	188.8989552	-1	[M+H]+	DZKOKXZNCDGVRY-UHFFFAOYSA-N	C2H4S5	C1SSCSSS1	Organic trisulfides	131.1478115
Lenthionine|C08382	170.8883552	-1	[M+H-H2O]+	DZKOKXZNCDGVRY-UHFFFAOYSA-N	C2H4S5	C1SSCSSS1	Organic trisulfides	126.9275714
Lenthionine|C08382	210.8809552	-1	[M+Na]+	DZKOKXZNCDGVRY-UHFFFAOYSA-N	C2H4S5	C1SSCSSS1	Organic trisulfides	136.213099
Lenthionine|C08382	205.9255552	-1	[M+NH4]+	DZKOKXZNCDGVRY-UHFFFAOYSA-N	C2H4S5	C1SSCSSS1	Organic trisulfides	135.0795225
Methyl allyl disulfide|C08383	121.0140423	-1	[M+H]+	XNZOTQPMYMCTBZ-UHFFFAOYSA-N	C4H8S2	CSSCC=C	Allyl sulfur compounds	123.5026847
Methyl allyl disulfide|C08383	103.0034423	-1	[M+H-H2O]+	XNZOTQPMYMCTBZ-UHFFFAOYSA-N	C4H8S2	CSSCC=C	Allyl sulfur compounds	119.3481391
Methyl allyl disulfide|C08383	142.9960423	-1	[M+Na]+	XNZOTQPMYMCTBZ-UHFFFAOYSA-N	C4H8S2	CSSCC=C	Allyl sulfur compounds	128.494313
Methyl allyl disulfide|C08383	138.0406423	-1	[M+NH4]+	XNZOTQPMYMCTBZ-UHFFFAOYSA-N	C4H8S2	CSSCC=C	Allyl sulfur compounds	127.3767191
Nonacosane|C08384	409.4768024	-1	[M+H]+	IGGUPRCHHJZPBS-UHFFFAOYSA-N	C29H60	CCCCCCCCCCCCCCCCCCCCCCCCCCCCC	Alkanes	232.3290232
Nonacosane|C08384	391.4662024	-1	[M+H-H2O]+	IGGUPRCHHJZPBS-UHFFFAOYSA-N	C29H60	CCCCCCCCCCCCCCCCCCCCCCCCCCCCC	Alkanes	230.4300673
Nonacosane|C08384	431.4588024	-1	[M+Na]+	IGGUPRCHHJZPBS-UHFFFAOYSA-N	C29H60	CCCCCCCCCCCCCCCCCCCCCCCCCCCCC	Alkanes	234.5776056
Nonacosane|C08384	426.5034024	-1	[M+NH4]+	IGGUPRCHHJZPBS-UHFFFAOYSA-N	C29H60	CCCCCCCCCCCCCCCCCCCCCCCCCCCCC	Alkanes	234.0773604
(10S)-Nonacosan-10-ol|C08385	425.471717	-1	[M+H]+	CPGCVOVWHCWVTP-LJAQVGFWSA-N	C29H60O	CCCCCCCCCCCCCCCCCCC[C@H](CCCCCCCCC)O	Long-chain fatty alcohols	235.479159
(10S)-Nonacosan-10-ol|C08385	407.461117	-1	[M+H-H2O]+	CPGCVOVWHCWVTP-LJAQVGFWSA-N	C29H60O	CCCCCCCCCCCCCCCCCCC[C@H](CCCCCCCCC)O	Long-chain fatty alcohols	233.6509729
(10S)-Nonacosan-10-ol|C08385	447.453717	-1	[M+Na]+	CPGCVOVWHCWVTP-LJAQVGFWSA-N	C29H60O	CCCCCCCCCCCCCCCCCCC[C@H](CCCCCCCCC)O	Long-chain fatty alcohols	237.6412423
(10S)-Nonacosan-10-ol|C08385	442.498317	-1	[M+NH4]+	CPGCVOVWHCWVTP-LJAQVGFWSA-N	C29H60O	CCCCCCCCCCCCCCCCCCC[C@H](CCCCCCCCC)O	Long-chain fatty alcohols	237.1605063
Nonacosan-10-one|C08386	423.4560669	-1	[M+H]+	ZPVRGRJHOPAZOE-UHFFFAOYSA-N	C29H58O	CCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCC	Ketones	232.0001094
Nonacosan-10-one|C08386	405.4454669	-1	[M+H-H2O]+	ZPVRGRJHOPAZOE-UHFFFAOYSA-N	C29H58O	CCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCC	Ketones	230.131435
Nonacosan-10-one|C08386	445.4380669	-1	[M+Na]+	ZPVRGRJHOPAZOE-UHFFFAOYSA-N	C29H58O	CCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCC	Ketones	234.2107488
Nonacosan-10-one|C08386	440.4826669	-1	[M+NH4]+	ZPVRGRJHOPAZOE-UHFFFAOYSA-N	C29H58O	CCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCC	Ketones	233.7191501
Octacosan-1-ol|C08387	411.4560669	-1	[M+H]+	CNNRPFQICPFDPO-UHFFFAOYSA-N	C28H58O	CCCCCCCCCCCCCCCCCCCCCCCCCCCCO	Fatty alcohols	229.8785643
Octacosan-1-ol|C08387	393.4454669	-1	[M+H-H2O]+	CNNRPFQICPFDPO-UHFFFAOYSA-N	C28H58O	CCCCCCCCCCCCCCCCCCCCCCCCCCCCO	Fatty alcohols	227.9597882
Octacosan-1-ol|C08387	433.4380669	-1	[M+Na]+	CNNRPFQICPFDPO-UHFFFAOYSA-N	C28H58O	CCCCCCCCCCCCCCCCCCCCCCCCCCCCO	Fatty alcohols	232.1496968
Octacosan-1-ol|C08387	428.4826669	-1	[M+NH4]+	CNNRPFQICPFDPO-UHFFFAOYSA-N	C28H58O	CCCCCCCCCCCCCCCCCCCCCCCCCCCCO	Fatty alcohols	231.6445259
Pentadecane|C08388	213.2577013	-1	[M+H]+	YCOZIPAWZNQLMR-UHFFFAOYSA-N	C15H32	CCCCCCCCCCCCCCC	Alkanes	164.4667413
Pentadecane|C08388	195.2471013	-1	[M+H-H2O]+	YCOZIPAWZNQLMR-UHFFFAOYSA-N	C15H32	CCCCCCCCCCCCCCC	Alkanes	160.9891874
Pentadecane|C08388	235.2397013	-1	[M+Na]+	YCOZIPAWZNQLMR-UHFFFAOYSA-N	C15H32	CCCCCCCCCCCCCCC	Alkanes	168.6282906
Pentadecane|C08388	230.2843013	-1	[M+NH4]+	YCOZIPAWZNQLMR-UHFFFAOYSA-N	C15H32	CCCCCCCCCCCCCCC	Alkanes	167.6981652
Propanethial S-oxide|C08389	91.02123586	-1	[M+H]+	BAZSXBOAXJLRNH-UHFFFAOYSA-N	C3H6OS	CCC=S=O	Thioaldehyde s-oxides	124.1916261
Propanethial S-oxide|C08389	73.01063586	-1	[M+H-H2O]+	BAZSXBOAXJLRNH-UHFFFAOYSA-N	C3H6OS	CCC=S=O	Thioaldehyde s-oxides	119.7340993
Propanethial S-oxide|C08389	113.0032359	-1	[M+Na]+	BAZSXBOAXJLRNH-UHFFFAOYSA-N	C3H6OS	CCC=S=O	Thioaldehyde s-oxides	129.5558436
Propanethial S-oxide|C08389	108.0478359	-1	[M+NH4]+	BAZSXBOAXJLRNH-UHFFFAOYSA-N	C3H6OS	CCC=S=O	Thioaldehyde s-oxides	128.3539963
Propane-1-thiol|C08390	77.04197132	-1	[M+H]+	SUVIGLJNEAMWEG-UHFFFAOYSA-N	C3H8S	CCCS	Alkylthiols	120.5890264
Propane-1-thiol|C08390	59.03137132	-1	[M+H-H2O]+	SUVIGLJNEAMWEG-UHFFFAOYSA-N	C3H8S	CCCS	Alkylthiols	116.1009434
Propane-1-thiol|C08390	99.02397132	-1	[M+Na]+	SUVIGLJNEAMWEG-UHFFFAOYSA-N	C3H8S	CCCS	Alkylthiols	125.9928745
Propane-1-thiol|C08390	94.06857132	-1	[M+NH4]+	SUVIGLJNEAMWEG-UHFFFAOYSA-N	C3H8S	CCCS	Alkylthiols	124.7818704
Propane-2-thiol|C08391	77.04197132	-1	[M+H]+	KJRCEJOSASVSRA-UHFFFAOYSA-N	C3H8S	CC(C)S	Alkylthiols	122.2686291
Propane-2-thiol|C08391	59.03137132	-1	[M+H-H2O]+	KJRCEJOSASVSRA-UHFFFAOYSA-N	C3H8S	CC(C)S	Alkylthiols	117.9059724
Propane-2-thiol|C08391	99.02397132	-1	[M+Na]+	KJRCEJOSASVSRA-UHFFFAOYSA-N	C3H8S	CC(C)S	Alkylthiols	127.5189444
Propane-2-thiol|C08391	94.06857132	-1	[M+NH4]+	KJRCEJOSASVSRA-UHFFFAOYSA-N	C3H8S	CC(C)S	Alkylthiols	126.3425921
Triacontan-1-ol|C08392	439.4873671	-1	[M+H]+	REZQBEBOWJAQKS-UHFFFAOYSA-N	C30H62O	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO	Fatty alcohols	238.1949755
Triacontan-1-ol|C08392	421.4767671	-1	[M+H-H2O]+	REZQBEBOWJAQKS-UHFFFAOYSA-N	C30H62O	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO	Fatty alcohols	236.4640147
Triacontan-1-ol|C08392	461.4693671	-1	[M+Na]+	REZQBEBOWJAQKS-UHFFFAOYSA-N	C30H62O	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO	Fatty alcohols	240.2406288
Triacontan-1-ol|C08392	456.5139671	-1	[M+NH4]+	REZQBEBOWJAQKS-UHFFFAOYSA-N	C30H62O	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO	Fatty alcohols	239.7859232
Tritriacontane|C08393	465.5394027	-1	[M+H]+	SUJUOAZFECLBOA-UHFFFAOYSA-N	C33H68	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	Alkanes	246.5863827
Tritriacontane|C08393	447.5288027	-1	[M+H-H2O]+	SUJUOAZFECLBOA-UHFFFAOYSA-N	C33H68	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	Alkanes	245.0469343
Tritriacontane|C08393	487.5214027	-1	[M+Na]+	SUJUOAZFECLBOA-UHFFFAOYSA-N	C33H68	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	Alkanes	248.4041186
Tritriacontane|C08393	482.5660027	-1	[M+NH4]+	SUJUOAZFECLBOA-UHFFFAOYSA-N	C33H68	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	Alkanes	248.0002291
Tritriacontane-16,18-dione|C08394	493.4979318	-1	[M+H]+	BYKYTXUAKJDVPV-UHFFFAOYSA-N	C33H64O2	CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCCCC	Beta-diketones	246.5693683
Tritriacontane-16,18-dione|C08394	475.4873318	-1	[M+H-H2O]+	BYKYTXUAKJDVPV-UHFFFAOYSA-N	C33H64O2	CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCCCC	Beta-diketones	245.0745748
Tritriacontane-16,18-dione|C08394	515.4799318	-1	[M+Na]+	BYKYTXUAKJDVPV-UHFFFAOYSA-N	C33H64O2	CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCCCC	Beta-diketones	248.3306972
Tritriacontane-16,18-dione|C08394	510.5245318	-1	[M+NH4]+	BYKYTXUAKJDVPV-UHFFFAOYSA-N	C33H64O2	CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCCCC	Beta-diketones	247.9397039
Aethusin|C08395	171.1168506	-1	[M+H]+	OUUDSRYJNWAHPD-FIXGFOPZSA-N	C13H14	CC/C=C/C=C/C#CC#C/C=C/C	Enynes	139.853553
Aethusin|C08395	153.1062506	-1	[M+H-H2O]+	OUUDSRYJNWAHPD-FIXGFOPZSA-N	C13H14	CC/C=C/C=C/C#CC#C/C=C/C	Enynes	135.6799087
Aethusin|C08395	193.0988506	-1	[M+Na]+	OUUDSRYJNWAHPD-FIXGFOPZSA-N	C13H14	CC/C=C/C=C/C#CC#C/C=C/C	Enynes	144.8656134
Aethusin|C08395	188.1434506	-1	[M+NH4]+	OUUDSRYJNWAHPD-FIXGFOPZSA-N	C13H14	CC/C=C/C=C/C#CC#C/C=C/C	Enynes	143.7436853
Anacyclin|C08396	272.2009146	-1	[M+H]+	CAZNLADLZFVEBY-SQIWNDBBSA-N	C18H25NO	CCCC#CC#CCC/C=C/C=C/C(=O)NCC(C)C	N-acyl amines	172.1008922
Anacyclin|C08396	254.1903146	-1	[M+H-H2O]+	CAZNLADLZFVEBY-SQIWNDBBSA-N	C18H25NO	CCCC#CC#CCC/C=C/C=C/C(=O)NCC(C)C	N-acyl amines	168.8760348
Anacyclin|C08396	294.1829146	-1	[M+Na]+	CAZNLADLZFVEBY-SQIWNDBBSA-N	C18H25NO	CCCC#CC#CCC/C=C/C=C/C(=O)NCC(C)C	N-acyl amines	175.9517421
Anacyclin|C08396	289.2275146	-1	[M+NH4]+	CAZNLADLZFVEBY-SQIWNDBBSA-N	C18H25NO	CCCC#CC#CCC/C=C/C=C/C(=O)NCC(C)C	N-acyl amines	175.0918674
5-(3-Buten-1-ynyl)-2,2'-bithiophene|C08397	217.0140423	-1	[M+H]+	GWAIEOFEEWQORO-UHFFFAOYSA-N	C12H8S2	C=CC#CC1=CC=C(S1)C2=CC=CS2	Bi- and oligothiophenes	142.6166509
5-(3-Buten-1-ynyl)-2,2'-bithiophene|C08397	199.0034423	-1	[M+H-H2O]+	GWAIEOFEEWQORO-UHFFFAOYSA-N	C12H8S2	C=CC#CC1=CC=C(S1)C2=CC=CS2	Bi- and oligothiophenes	138.2765934
5-(3-Buten-1-ynyl)-2,2'-bithiophene|C08397	238.9960423	-1	[M+Na]+	GWAIEOFEEWQORO-UHFFFAOYSA-N	C12H8S2	C=CC#CC1=CC=C(S1)C2=CC=CS2	Bi- and oligothiophenes	147.8250158
5-(3-Buten-1-ynyl)-2,2'-bithiophene|C08397	234.0406423	-1	[M+NH4]+	GWAIEOFEEWQORO-UHFFFAOYSA-N	C12H8S2	C=CC#CC1=CC=C(S1)C2=CC=CS2	Bi- and oligothiophenes	146.6594879
Capillin|C08398	169.0648149	-1	[M+H]+	RAZOKRUZEQERLH-UHFFFAOYSA-N	C12H8O	CC#CC#CC(=O)C1=CC=CC=C1	Benzoyl derivatives	132.8362503
Capillin|C08398	151.0542149	-1	[M+H-H2O]+	RAZOKRUZEQERLH-UHFFFAOYSA-N	C12H8O	CC#CC#CC(=O)C1=CC=CC=C1	Benzoyl derivatives	128.2968588
Capillin|C08398	191.0468149	-1	[M+Na]+	RAZOKRUZEQERLH-UHFFFAOYSA-N	C12H8O	CC#CC#CC(=O)C1=CC=CC=C1	Benzoyl derivatives	138.2908528
Capillin|C08398	186.0914149	-1	[M+NH4]+	RAZOKRUZEQERLH-UHFFFAOYSA-N	C12H8O	CC#CC#CC(=O)C1=CC=CC=C1	Benzoyl derivatives	137.0695402
Carlina oxide|C08399	183.080465	-1	[M+H]+	ICRHFCVRNWSKQH-UHFFFAOYSA-N	C13H10O	C1=CC=C(C=C1)CC#CC2=CC=CO2	Benzene and substituted derivatives	137.9833806
Carlina oxide|C08399	165.069865	-1	[M+H-H2O]+	ICRHFCVRNWSKQH-UHFFFAOYSA-N	C13H10O	C1=CC=C(C=C1)CC#CC2=CC=CO2	Benzene and substituted derivatives	133.2499526
Carlina oxide|C08399	205.062465	-1	[M+Na]+	ICRHFCVRNWSKQH-UHFFFAOYSA-N	C13H10O	C1=CC=C(C=C1)CC#CC2=CC=CO2	Benzene and substituted derivatives	143.6739977
Carlina oxide|C08399	200.107065	-1	[M+NH4]+	ICRHFCVRNWSKQH-UHFFFAOYSA-N	C13H10O	C1=CC=C(C=C1)CC#CC2=CC=CO2	Benzene and substituted derivatives	142.3995608
Glucoalyssin|C08400	452.0713592	-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	195.146464
Glucoalyssin|C08400	434.0607592	-1	[M+H-H2O]+	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	193.2899425
Glucoalyssin|C08400	474.0533592	-1	[M+Na]+	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	197.3216466
Glucoalyssin|C08400	469.0979592	-1	[M+NH4]+	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	196.8400164
Glucoberteroin|C08401	436.0764446	-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	193.030824
Glucoberteroin|C08401	418.0658446	-1	[M+H-H2O]+	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	191.102273
Glucoberteroin|C08401	458.0584446	-1	[M+Na]+	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	195.2939172
Glucoberteroin|C08401	453.1030446	-1	[M+NH4]+	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	194.792472
Cicutoxin|C08402	259.1692801	-1	[M+H]+	FQVNSJQTSOVRKZ-JNRDBWBESA-N	C17H22O2	CCC[C@H](/C=C/C=C/C=C/C#CC#CCCCO)O	Long-chain fatty alcohols	166.2914706
Cicutoxin|C08402	241.1586801	-1	[M+H-H2O]+	FQVNSJQTSOVRKZ-JNRDBWBESA-N	C17H22O2	CCC[C@H](/C=C/C=C/C=C/C#CC#CCCCO)O	Long-chain fatty alcohols	162.8596521
Cicutoxin|C08402	281.1512801	-1	[M+Na]+	FQVNSJQTSOVRKZ-JNRDBWBESA-N	C17H22O2	CCC[C@H](/C=C/C=C/C=C/C#CC#CCCCO)O	Long-chain fatty alcohols	170.3947691
Cicutoxin|C08402	276.1958801	-1	[M+NH4]+	FQVNSJQTSOVRKZ-JNRDBWBESA-N	C17H22O2	CCC[C@H](/C=C/C=C/C=C/C#CC#CCCCO)O	Long-chain fatty alcohols	169.4780044
Glucobrassicanapin|C08403	388.0730734	-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	185.0912932
Glucobrassicanapin|C08403	370.0624734	-1	[M+H-H2O]+	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	182.6790851
Glucobrassicanapin|C08403	410.0550734	-1	[M+Na]+	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	187.9428776
Glucobrassicanapin|C08403	405.0996734	-1	[M+NH4]+	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	187.3089558
Glucocapparin|C08404	334.0261232	-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	169.3389396
Glucocapparin|C08404	316.0155232	-1	[M+H-H2O]+	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	166.419198
Glucocapparin|C08404	356.0081232	-1	[M+Na]+	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	172.8094231
Glucocapparin|C08404	351.0527232	-1	[M+NH4]+	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	172.0360497
Glucocheirolin|C08405	440.0349737	-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	190.2304788
Glucocheirolin|C08405	422.0243737	-1	[M+H-H2O]+	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	188.1493394
Glucocheirolin|C08405	462.0169737	-1	[M+Na]+	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	192.6782944
Glucocheirolin|C08405	457.0615737	-1	[M+NH4]+	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	192.135355
Glucocleomin|C08406	406.0836381	-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	187.5792563
Glucocleomin|C08406	388.0730381	-1	[M+H-H2O]+	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	185.2776741
Glucocleomin|C08406	428.0656381	-1	[M+Na]+	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	190.2960945
Glucocleomin|C08406	423.1102381	-1	[M+NH4]+	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	189.6925188
Glucocochlearin|C08407	376.0730734	-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	181.1075554
Glucocochlearin|C08407	358.0624734	-1	[M+H-H2O]+	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	178.5649235
Glucocochlearin|C08407	398.0550734	-1	[M+Na]+	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	184.1180572
Glucocochlearin|C08407	393.0996734	-1	[M+NH4]+	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	183.4483396
Glucoconringiin|C08408	392.067988	-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	182.6472252
Glucoconringiin|C08408	374.057388	-1	[M+H-H2O]+	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	180.2564103
Glucoconringiin|C08408	414.049988	-1	[M+Na]+	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	185.4727994
Glucoconringiin|C08408	409.094588	-1	[M+NH4]+	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	184.8447308
Glucoerucin|C08409	422.0607945	-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	189.4655257
Glucoerucin|C08409	404.0501945	-1	[M+H-H2O]+	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	187.386876
Glucoerucin|C08409	444.0427945	-1	[M+Na]+	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	191.911087
Glucoerucin|C08409	439.0873945	-1	[M+NH4]+	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	191.3685818
Glucoerysolin|C08410	454.0506237	-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	193.6496376
Glucoerysolin|C08410	436.0400237	-1	[M+H-H2O]+	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	191.7157791
Glucoerysolin|C08410	476.0326237	-1	[M+Na]+	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	195.9184193
Glucoerysolin|C08410	471.0772237	-1	[M+NH4]+	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	195.4157663
Glucoiberin|C08411	424.040059	-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	188.0801089
Glucoiberin|C08411	406.029459	-1	[M+H-H2O]+	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	185.9270981
Glucoiberin|C08411	446.022059	-1	[M+Na]+	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	190.6157044
Glucoiberin|C08411	441.066659	-1	[M+NH4]+	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	190.0529736
Glucoiberverin|C08412	408.0451444	-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	185.9094398
Glucoiberverin|C08412	390.0345444	-1	[M+H-H2O]+	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	183.678852
Glucoiberverin|C08412	430.0271444	-1	[M+Na]+	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	188.5398201
Glucoiberverin|C08412	425.0717444	-1	[M+NH4]+	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	187.9557148
Glucolepidiin|C08413	348.0417733	-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	174.1301136
Glucolepidiin|C08413	330.0311733	-1	[M+H-H2O]+	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	171.3321476
Glucolepidiin|C08413	370.0237733	-1	[M+Na]+	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	177.4518854
Glucolepidiin|C08413	365.0683733	-1	[M+NH4]+	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	176.7120405
Glucolimnanthin|C08414	440.067988	-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	196.2063812
Glucolimnanthin|C08414	422.057388	-1	[M+H-H2O]+	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	193.9493882
Glucolimnanthin|C08414	462.049988	-1	[M+Na]+	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	198.8671072
Glucolimnanthin|C08414	457.094588	-1	[M+NH4]+	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	198.2763397
Gluconapin|C08415	374.0574233	-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	181.5496354
Gluconapin|C08415	356.0468233	-1	[M+H-H2O]+	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	178.9804816
Gluconapin|C08415	396.0394233	-1	[M+Na]+	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	184.5923508
Gluconapin|C08415	391.0840233	-1	[M+NH4]+	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	183.915387
Gluconapoleiferin|C08416	404.067988	-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	187.5663403
Gluconapoleiferin|C08416	386.057388	-1	[M+H-H2O]+	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	185.266273
Gluconapoleiferin|C08416	426.049988	-1	[M+Na]+	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	190.2810133
Gluconapoleiferin|C08416	421.094588	-1	[M+NH4]+	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	189.6779562
Gluconasturtiin|C08417	424.0730734	-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	192.8778291
Gluconasturtiin|C08417	406.0624734	-1	[M+H-H2O]+	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	190.5146693
Gluconasturtiin|C08417	446.0550734	-1	[M+Na]+	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	195.6680172
Gluconasturtiin|C08417	441.0996734	-1	[M+NH4]+	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	195.0480795
Glucoputranjivin|C08418	362.0574233	-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	176.3088645
Glucoputranjivin|C08418	344.0468233	-1	[M+H-H2O]+	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	173.6701551
Glucoputranjivin|C08418	384.0394233	-1	[M+Na]+	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	179.4366015
Glucoputranjivin|C08418	379.0840233	-1	[M+NH4]+	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	178.7404613
Glucoraphanin|C08419	438.0557091	-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	191.6170256
Glucoraphanin|C08419	420.0451091	-1	[M+H-H2O]+	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	189.6128853
Glucoraphanin|C08419	460.0377091	-1	[M+Na]+	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	193.9715967
Glucoraphanin|C08419	455.0823091	-1	[M+NH4]+	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	193.4496057
Glucoraphenin|C08420	436.040059	-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	192.0309359
Glucoraphenin|C08420	418.029459	-1	[M+H-H2O]+	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	189.9686401
Glucoraphenin|C08420	458.022059	-1	[M+Na]+	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	194.4559279
Glucoraphenin|C08420	453.066659	-1	[M+NH4]+	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	193.9181168
4-Hydroxyglucobrassicin|C08422	465.063237	-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	199.4126251
4-Hydroxyglucobrassicin|C08422	447.052637	-1	[M+H-H2O]+	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	197.3204445
4-Hydroxyglucobrassicin|C08422	487.045237	-1	[M+Na]+	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	201.8725846
4-Hydroxyglucobrassicin|C08422	482.089837	-1	[M+NH4]+	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	201.3270339
4-Methoxyglucobrassicin|C08423	479.0788871	-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	204.0310367
4-Methoxyglucobrassicin|C08423	461.0682871	-1	[M+H-H2O]+	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	202.0179976
4-Methoxyglucobrassicin|C08423	501.0608871	-1	[M+Na]+	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	206.3948322
4-Methoxyglucobrassicin|C08423	496.1054871	-1	[M+NH4]+	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	205.870916
Neoglucobrassicin|C08424	479.0788871	-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	204.1984589
Neoglucobrassicin|C08424	461.0682871	-1	[M+H-H2O]+	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	202.1786747
Neoglucobrassicin|C08424	501.0608871	-1	[M+Na]+	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	206.5704749
Neoglucobrassicin|C08424	496.1054871	-1	[M+NH4]+	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	206.0447068
Progoitrin|C08425	390.052338	-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	183.6392145
Progoitrin|C08425	372.041738	-1	[M+H-H2O]+	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	181.1793165
Progoitrin|C08425	412.034338	-1	[M+Na]+	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	186.5484581
Progoitrin|C08425	407.078938	-1	[M+NH4]+	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	185.9015915
Sinalbin|C08426	426.052338	-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	191.1818982
Sinalbin|C08426	408.041738	-1	[M+H-H2O]+	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	188.8461566
Sinalbin|C08426	448.034338	-1	[M+Na]+	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	193.9384869
Sinalbin|C08426	443.078938	-1	[M+NH4]+	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	193.3261358
Sinigrin|C08427	360.0417733	-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	177.5652692
Sinigrin|C08427	342.0311733	-1	[M+H-H2O]+	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	174.8522256
Sinigrin|C08427	382.0237733	-1	[M+Na]+	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	180.783338
Sinigrin|C08427	377.0683733	-1	[M+NH4]+	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	180.0668735
(N-Sulfoindol-3-yl)methylglucosinolate|C08428	529.0251372	-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	207.7023165
(N-Sulfoindol-3-yl)methylglucosinolate|C08428	511.0145372	-1	[M+H-H2O]+	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	206.0149548
(N-Sulfoindol-3-yl)methylglucosinolate|C08428	551.0071372	-1	[M+Na]+	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	209.6694595
(N-Sulfoindol-3-yl)methylglucosinolate|C08428	546.0517372	-1	[M+NH4]+	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	209.2348706
Clitidine 5'-phosphate|C08429	351.0588168	-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	175.1211759
Clitidine 5'-phosphate|C08429	333.0482168	-1	[M+H-H2O]+	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	172.2204434
Clitidine 5'-phosphate|C08429	373.0408168	-1	[M+Na]+	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	178.5673401
Clitidine 5'-phosphate|C08429	368.0854168	-1	[M+NH4]+	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	177.7995546
Convicine|C08430	306.0932146	-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	168.1358257
Convicine|C08430	288.0826146	-1	[M+H-H2O]+	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	164.748385
Convicine|C08430	328.0752146	-1	[M+Na]+	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	172.176333
Convicine|C08430	323.1198146	-1	[M+NH4]+	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	171.2745476
Cordycepin|C08431	252.1091394	-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	157.6783213
Cordycepin|C08431	234.0985394	-1	[M+H-H2O]+	OFEZSBMBBKLLBJ-BAJZRUMYSA-N	C10H13N5O3	C1[C@H](O[C@H]([C@@H]1O)N2C=NC3=C2N=CN=C3N)CO	Purine 3'-deoxyribonucleosides	153.9342959
Cordycepin|C08431	274.0911394	-1	[M+Na]+	OFEZSBMBBKLLBJ-BAJZRUMYSA-N	C10H13N5O3	C1[C@H](O[C@H]([C@@H]1O)N2C=NC3=C2N=CN=C3N)CO	Purine 3'-deoxyribonucleosides	162.1563025
Cordycepin|C08431	269.1357394	-1	[M+NH4]+	OFEZSBMBBKLLBJ-BAJZRUMYSA-N	C10H13N5O3	C1[C@H](O[C@H]([C@@H]1O)N2C=NC3=C2N=CN=C3N)CO	Purine 3'-deoxyribonucleosides	161.1556916
Isoguanosine|C08432	284.0989686	-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	163.6657175
Isoguanosine|C08432	266.0883686	-1	[M+H-H2O]+	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	160.1610105
Isoguanosine|C08432	306.0809686	-1	[M+Na]+	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	167.8502872
Isoguanosine|C08432	301.1255686	-1	[M+NH4]+	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	166.9159398
Amataine|C08433	717.3646856	-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	253.9051255
Amataine|C08433	699.3540856	-1	[M+H-H2O]+	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	253.4959326
Amataine|C08433	739.3466856	-1	[M+Na]+	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	254.3396171
Amataine|C08433	734.3912856	-1	[M+NH4]+	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	254.2478785
6-Methylaminopurine|C08434	150.0774453	-1	[M+H]+	CKOMXBHMKXXTNW-UHFFFAOYSA-N	C6H7N5	CNC1=NC=NC2=C1NC=N2	6-alkylaminopurines	132.6638503
6-Methylaminopurine|C08434	132.0668453	-1	[M+H-H2O]+	CKOMXBHMKXXTNW-UHFFFAOYSA-N	C6H7N5	CNC1=NC=NC2=C1NC=N2	6-alkylaminopurines	128.0259444
6-Methylaminopurine|C08434	172.0594453	-1	[M+Na]+	CKOMXBHMKXXTNW-UHFFFAOYSA-N	C6H7N5	CNC1=NC=NC2=C1NC=N2	6-alkylaminopurines	138.2392618
6-Methylaminopurine|C08434	167.1040453	-1	[M+NH4]+	CKOMXBHMKXXTNW-UHFFFAOYSA-N	C6H7N5	CNC1=NC=NC2=C1NC=N2	6-alkylaminopurines	136.9906642
Triacanthine|C08435	204.1243955	-1	[M+H]+	BEPGTHDUUROBHM-UHFFFAOYSA-N	C10H13N5	CC(=CCN1C=NC(=C2C1=NC=N2)N)C	6-aminopurines	145.942709
Triacanthine|C08435	186.1137955	-1	[M+H-H2O]+	BEPGTHDUUROBHM-UHFFFAOYSA-N	C10H13N5	CC(=CCN1C=NC(=C2C1=NC=N2)N)C	6-aminopurines	141.9279163
Triacanthine|C08435	226.1063955	-1	[M+Na]+	BEPGTHDUUROBHM-UHFFFAOYSA-N	C10H13N5	CC(=CCN1C=NC(=C2C1=NC=N2)N)C	6-aminopurines	150.7540124
Triacanthine|C08435	221.1509955	-1	[M+NH4]+	BEPGTHDUUROBHM-UHFFFAOYSA-N	C10H13N5	CC(=CCN1C=NC(=C2C1=NC=N2)N)C	6-aminopurines	149.6779961
Vicine|C08437	305.109199	-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	168.8772021
Vicine|C08437	287.098599	-1	[M+H-H2O]+	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	165.5081448
Vicine|C08437	327.091199	-1	[M+Na]+	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	172.8952845
Vicine|C08437	322.135799	-1	[M+NH4]+	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	171.9985529
alpha-Amanitin|C08438	919.3614678	-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	282.5327204
alpha-Amanitin|C08438	901.3508678	-1	[M+H-H2O]+	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	282.9040683
alpha-Amanitin|C08438	941.3434678	-1	[M+Na]+	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	282.0216644
alpha-Amanitin|C08438	936.3880678	-1	[M+NH4]+	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	282.1423776
Phalloidin|C08439	789.3236257	-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	265.9116133
Phalloidin|C08439	771.3130257	-1	[M+H-H2O]+	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	265.855845
Phalloidin|C08439	811.3056257	-1	[M+Na]+	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	265.9112608
Phalloidin|C08439	806.3502257	-1	[M+NH4]+	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	265.9178724
Phaseolotoxin|C08440	532.206167	-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	211.7231671
Phaseolotoxin|C08440	514.195567	-1	[M+H-H2O]+	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	210.4626075
Phaseolotoxin|C08440	554.188167	-1	[M+Na]+	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	213.1773834
Phaseolotoxin|C08440	549.232767	-1	[M+NH4]+	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	212.8576497
Tentoxin|C08441	415.2340057	-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	201.512589
Tentoxin|C08441	397.2234057	-1	[M+H-H2O]+	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	199.0538149
Tentoxin|C08441	437.2160057	-1	[M+Na]+	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	204.4226248
Tentoxin|C08441	432.2606057	-1	[M+NH4]+	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	203.7753697
Ustiloxin|C08442	674.2701932	-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	247.3966813
Ustiloxin|C08442	656.2595932	-1	[M+H-H2O]+	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	246.8450484
Ustiloxin|C08442	696.2521932	-1	[M+Na]+	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	247.9915794
Ustiloxin|C08442	691.2967932	-1	[M+NH4]+	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	247.8649714
Victorin C|C08443	815.2183189	-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	261.2329363
Victorin C|C08443	797.2077189	-1	[M+H-H2O]+	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	261.4333183
Victorin C|C08443	837.2003189	-1	[M+Na]+	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	260.9206901
Victorin C|C08443	832.2449189	-1	[M+NH4]+	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	260.9975347
Dehydrofalcarinone|C08445	241.1587154	-1	[M+H]+	HLHBDMWPPKHNDQ-KHPPLWFESA-N	C17H20O	C=CCCCCC/C=C\CC#CC#CC(=O)C=C	Enones	163.1259206
Dehydrofalcarinone|C08445	223.1481154	-1	[M+H-H2O]+	HLHBDMWPPKHNDQ-KHPPLWFESA-N	C17H20O	C=CCCCCC/C=C\CC#CC#CC(=O)C=C	Enones	159.5295534
Dehydrofalcarinone|C08445	263.1407154	-1	[M+Na]+	HLHBDMWPPKHNDQ-KHPPLWFESA-N	C17H20O	C=CCCCCC/C=C\CC#CC#CC(=O)C=C	Enones	167.4310931
Dehydrofalcarinone|C08445	258.1853154	-1	[M+NH4]+	HLHBDMWPPKHNDQ-KHPPLWFESA-N	C17H20O	C=CCCCCC/C=C\CC#CC#CC(=O)C=C	Enones	166.4687244
Dehydromatricaria ester|C08446	173.0597296	-1	[M+H]+	LBAVIXQTLKRIGP-MDZDMXLPSA-N	C11H8O2	CC#CC#CC#C/C=C/C(=O)OC	Fatty acid esters	137.0152971
Dehydromatricaria ester|C08446	155.0491296	-1	[M+H-H2O]+	LBAVIXQTLKRIGP-MDZDMXLPSA-N	C11H8O2	CC#CC#CC#C/C=C/C(=O)OC	Fatty acid esters	132.8781443
Dehydromatricaria ester|C08446	195.0417296	-1	[M+Na]+	LBAVIXQTLKRIGP-MDZDMXLPSA-N	C11H8O2	CC#CC#CC#C/C=C/C(=O)OC	Fatty acid esters	141.9816077
Dehydromatricaria ester|C08446	190.0863296	-1	[M+NH4]+	LBAVIXQTLKRIGP-MDZDMXLPSA-N	C11H8O2	CC#CC#CC#C/C=C/C(=O)OC	Fatty acid esters	140.8701088
Dehydrosafynol|C08447	199.0753796	-1	[M+H]+	CZFQZIRMRQWYEB-YWVDXFKGSA-N	C13H10O2	C/C=C/C#CC#CC#CC#C[C@H](CO)O	Long-chain fatty alcohols	144.6636164
Dehydrosafynol|C08447	181.0647796	-1	[M+H-H2O]+	CZFQZIRMRQWYEB-YWVDXFKGSA-N	C13H10O2	C/C=C/C#CC#CC#CC#C[C@H](CO)O	Long-chain fatty alcohols	140.7010048
Dehydrosafynol|C08447	221.0573796	-1	[M+Na]+	CZFQZIRMRQWYEB-YWVDXFKGSA-N	C13H10O2	C/C=C/C#CC#CC#CC#C[C@H](CO)O	Long-chain fatty alcohols	149.4156687
Dehydrosafynol|C08447	216.1019796	-1	[M+NH4]+	CZFQZIRMRQWYEB-YWVDXFKGSA-N	C13H10O2	C/C=C/C#CC#CC#CC#C[C@H](CO)O	Long-chain fatty alcohols	148.3525826
Eutypine|C08448	187.0753796	-1	[M+H]+	SFCYVTIQMNZUCZ-UHFFFAOYSA-N	C12H10O2	CC(=C)C#CC1=C(C=CC(=C1)C=O)O	Hydroxybenzaldehydes	138.6820877
Eutypine|C08448	169.0647796	-1	[M+H-H2O]+	SFCYVTIQMNZUCZ-UHFFFAOYSA-N	C12H10O2	CC(=C)C#CC1=C(C=CC(=C1)C=O)O	Hydroxybenzaldehydes	134.3842797
Eutypine|C08448	209.0573796	-1	[M+Na]+	SFCYVTIQMNZUCZ-UHFFFAOYSA-N	C12H10O2	CC(=C)C#CC1=C(C=CC(=C1)C=O)O	Hydroxybenzaldehydes	143.8404837
Eutypine|C08448	204.1019796	-1	[M+NH4]+	SFCYVTIQMNZUCZ-UHFFFAOYSA-N	C12H10O2	CC(=C)C#CC1=C(C=CC(=C1)C=O)O	Hydroxybenzaldehydes	142.6860687
Falcarindiol|C08449	261.1849302	-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	171.4696442
Falcarindiol|C08449	243.1743302	-1	[M+H-H2O]+	QWCNQXNAFCBLLV-YWALDVPYSA-N	C17H24O2	CCCCCCC/C=C\[C@@H](C#CC#C[C@@H](C=C)O)O	Long-chain fatty alcohols	168.0841157
Falcarindiol|C08449	283.1669302	-1	[M+Na]+	QWCNQXNAFCBLLV-YWALDVPYSA-N	C17H24O2	CCCCCCC/C=C\[C@@H](C#CC#C[C@@H](C=C)O)O	Long-chain fatty alcohols	175.5165543
Falcarindiol|C08449	278.2115302	-1	[M+NH4]+	QWCNQXNAFCBLLV-YWALDVPYSA-N	C17H24O2	CCCCCCC/C=C\[C@@H](C#CC#C[C@@H](C=C)O)O	Long-chain fatty alcohols	174.6124896
Falcarinol|C08450	245.1900156	-1	[M+H]+	UGJAEDFOKNAMQD-QXPKXGMISA-N	C17H24O	CCCCCCC/C=C\CC#CC#C[C@@H](C=C)O	Long-chain fatty alcohols	167.3265908
Falcarinol|C08450	227.1794156	-1	[M+H-H2O]+	UGJAEDFOKNAMQD-QXPKXGMISA-N	C17H24O	CCCCCCC/C=C\CC#CC#C[C@@H](C=C)O	Long-chain fatty alcohols	163.8466766
Falcarinol|C08450	267.1720156	-1	[M+Na]+	UGJAEDFOKNAMQD-QXPKXGMISA-N	C17H24O	CCCCCCC/C=C\CC#CC#C[C@@H](C=C)O	Long-chain fatty alcohols	171.4896146
Falcarinol|C08450	262.2166156	-1	[M+NH4]+	UGJAEDFOKNAMQD-QXPKXGMISA-N	C17H24O	CCCCCCC/C=C\CC#CC#C[C@@H](C=C)O	Long-chain fatty alcohols	170.5592895
Falcarinone|C08451	243.1743655	-1	[M+H]+	UQEBOJRXTNLPKZ-KHPPLWFESA-N	C17H22O	CCCCCCC/C=C\CC#CC#CC(=O)C=C	Enones	165.1600598
Falcarinone|C08451	225.1637655	-1	[M+H-H2O]+	UQEBOJRXTNLPKZ-KHPPLWFESA-N	C17H22O	CCCCCCC/C=C\CC#CC#CC(=O)C=C	Enones	161.6344148
Falcarinone|C08451	265.1563655	-1	[M+Na]+	UQEBOJRXTNLPKZ-KHPPLWFESA-N	C17H22O	CCCCCCC/C=C\CC#CC#CC(=O)C=C	Enones	169.379003
Falcarinone|C08451	260.2009655	-1	[M+NH4]+	UQEBOJRXTNLPKZ-KHPPLWFESA-N	C17H22O	CCCCCCC/C=C\CC#CC#CC(=O)C=C	Enones	168.436063
Ichthyotherol|C08452	215.1066798	-1	[M+H]+	WFJPISZWZQHNLX-GELOPOQCSA-N	C14H14O2	CC#CC#CC#C/C=C/[C@H]1[C@@H](CCCO1)O	Oxanes	151.0623197
Ichthyotherol|C08452	197.0960798	-1	[M+H-H2O]+	WFJPISZWZQHNLX-GELOPOQCSA-N	C14H14O2	CC#CC#CC#C/C=C/[C@H]1[C@@H](CCCO1)O	Oxanes	146.9670534
Ichthyotherol|C08452	237.0886798	-1	[M+Na]+	WFJPISZWZQHNLX-GELOPOQCSA-N	C14H14O2	CC#CC#CC#C/C=C/[C@H]1[C@@H](CCCO1)O	Oxanes	155.9728015
Ichthyotherol|C08452	232.1332798	-1	[M+NH4]+	WFJPISZWZQHNLX-GELOPOQCSA-N	C14H14O2	CC#CC#CC#C/C=C/[C@H]1[C@@H](CCCO1)O	Oxanes	154.8743355
Lachnophyllum ester|C08453	177.0910297	-1	[M+H]+	LWONXTYZMYZRSU-MDZDMXLPSA-N	C11H12O2	CCCC#CC#C/C=C/C(=O)OC	Fatty acid esters	141.542332
Lachnophyllum ester|C08453	159.0804297	-1	[M+H-H2O]+	LWONXTYZMYZRSU-MDZDMXLPSA-N	C11H12O2	CCCC#CC#C/C=C/C(=O)OC	Fatty acid esters	137.525096
Lachnophyllum ester|C08453	199.0730297	-1	[M+Na]+	LWONXTYZMYZRSU-MDZDMXLPSA-N	C11H12O2	CCCC#CC#C/C=C/C(=O)OC	Fatty acid esters	146.3617908
Lachnophyllum ester|C08453	194.1176297	-1	[M+NH4]+	LWONXTYZMYZRSU-MDZDMXLPSA-N	C11H12O2	CCCC#CC#C/C=C/C(=O)OC	Fatty acid esters	145.2834412
(E,E,E)-N-(2-Methylpropyl)hexadeca-2,6,8-trien-10-ynamide|C08454	302.2478649	-1	[M+H]+	OIPHBJBKSAKTTI-IVZWYUIFSA-N	C20H31NO	CCCCCC#C/C=C/C=C/CC/C=C/C(=O)NCC(C)C	N-acyl amines	182.7978073
(E,E,E)-N-(2-Methylpropyl)hexadeca-2,6,8-trien-10-ynamide|C08454	284.2372649	-1	[M+H-H2O]+	OIPHBJBKSAKTTI-IVZWYUIFSA-N	C20H31NO	CCCCCC#C/C=C/C=C/CC/C=C/C(=O)NCC(C)C	N-acyl amines	179.8328223
(E,E,E)-N-(2-Methylpropyl)hexadeca-2,6,8-trien-10-ynamide|C08454	324.2298649	-1	[M+Na]+	OIPHBJBKSAKTTI-IVZWYUIFSA-N	C20H31NO	CCCCCC#C/C=C/C=C/CC/C=C/C(=O)NCC(C)C	N-acyl amines	186.3322651
(E,E,E)-N-(2-Methylpropyl)hexadeca-2,6,8-trien-10-ynamide|C08454	319.2744649	-1	[M+NH4]+	OIPHBJBKSAKTTI-IVZWYUIFSA-N	C20H31NO	CCCCCC#C/C=C/C=C/CC/C=C/C(=O)NCC(C)C	N-acyl amines	185.5436321
Mycosinol|C08455	215.0702943	-1	[M+H]+	FZRGCIPZQGXDCM-IZZDOVSWSA-N	C13H10O3	CC#CC#C/C=C/1\C=CC2(O1)C(C=CO2)O	Ketals	149.88309
Mycosinol|C08455	197.0596943	-1	[M+H-H2O]+	FZRGCIPZQGXDCM-IZZDOVSWSA-N	C13H10O3	CC#CC#C/C=C/1\C=CC2(O1)C(C=CO2)O	Ketals	145.5926559
Mycosinol|C08455	237.0522943	-1	[M+Na]+	FZRGCIPZQGXDCM-IZZDOVSWSA-N	C13H10O3	CC#CC#C/C=C/1\C=CC2(O1)C(C=CO2)O	Ketals	155.0307067
Mycosinol|C08455	232.0968943	-1	[M+NH4]+	FZRGCIPZQGXDCM-IZZDOVSWSA-N	C13H10O3	CC#CC#C/C=C/1\C=CC2(O1)C(C=CO2)O	Ketals	153.8788899
Phenylheptatriyne|C08456	165.0699003	-1	[M+H]+	ACKWHAMNCLDPRO-UHFFFAOYSA-N	C13H8	CC#CC#CC#CC1=CC=CC=C1	Benzene and substituted derivatives	130.6841331
Phenylheptatriyne|C08456	147.0593003	-1	[M+H-H2O]+	ACKWHAMNCLDPRO-UHFFFAOYSA-N	C13H8	CC#CC#CC#CC1=CC=CC=C1	Benzene and substituted derivatives	126.0894371
Phenylheptatriyne|C08456	187.0519003	-1	[M+Na]+	ACKWHAMNCLDPRO-UHFFFAOYSA-N	C13H8	CC#CC#CC#CC1=CC=CC=C1	Benzene and substituted derivatives	136.2069647
Phenylheptatriyne|C08456	182.0965003	-1	[M+NH4]+	ACKWHAMNCLDPRO-UHFFFAOYSA-N	C13H8	CC#CC#CC#CC1=CC=CC=C1	Benzene and substituted derivatives	134.9702025
1-Phenyl-5-heptene-1,3-diyne|C08457	167.0855504	-1	[M+H]+	OQOPFMDMSRLRRH-NSCUHMNNSA-N	C13H10	C/C=C/C#CC#CC1=CC=CC=C1	Benzene and substituted derivatives	132.7439207
1-Phenyl-5-heptene-1,3-diyne|C08457	149.0749504	-1	[M+H-H2O]+	OQOPFMDMSRLRRH-NSCUHMNNSA-N	C13H10	C/C=C/C#CC#CC1=CC=CC=C1	Benzene and substituted derivatives	128.1853139
1-Phenyl-5-heptene-1,3-diyne|C08457	189.0675504	-1	[M+Na]+	OQOPFMDMSRLRRH-NSCUHMNNSA-N	C13H10	C/C=C/C#CC#CC1=CC=CC=C1	Benzene and substituted derivatives	138.2224154
1-Phenyl-5-heptene-1,3-diyne|C08457	184.1121504	-1	[M+NH4]+	OQOPFMDMSRLRRH-NSCUHMNNSA-N	C13H10	C/C=C/C#CC#CC1=CC=CC=C1	Benzene and substituted derivatives	136.9956749
Safynol|C08458	201.0910297	-1	[M+H]+	GVCJUCQUVWZELI-DXFRQSKKSA-N	C13H12O2	C/C=C/C#CC#CC#C/C=C/[C@H](CO)O	Long-chain fatty alcohols	146.1790899
Safynol|C08458	183.0804297	-1	[M+H-H2O]+	GVCJUCQUVWZELI-DXFRQSKKSA-N	C13H12O2	C/C=C/C#CC#CC#C/C=C/[C@H](CO)O	Long-chain fatty alcohols	142.2473177
Safynol|C08458	223.0730297	-1	[M+Na]+	GVCJUCQUVWZELI-DXFRQSKKSA-N	C13H12O2	C/C=C/C#CC#CC#C/C=C/[C@H](CO)O	Long-chain fatty alcohols	150.8933436
Safynol|C08458	218.1176297	-1	[M+NH4]+	GVCJUCQUVWZELI-DXFRQSKKSA-N	C13H12O2	C/C=C/C#CC#CC#C/C=C/[C@H](CO)O	Long-chain fatty alcohols	149.8387929
Stearolic acid|C08459	281.2475305	-1	[M+H]+	RGTIBVZDHOMOKC-UHFFFAOYSA-N	C18H32O2	CCCCCCCCC#CCCCCCCCC(=O)O	Long-chain fatty acids	178.2279092
Stearolic acid|C08459	263.2369305	-1	[M+H-H2O]+	RGTIBVZDHOMOKC-UHFFFAOYSA-N	C18H32O2	CCCCCCCCC#CCCCCCCCC(=O)O	Long-chain fatty acids	175.2041476
Stearolic acid|C08459	303.2295305	-1	[M+Na]+	RGTIBVZDHOMOKC-UHFFFAOYSA-N	C18H32O2	CCCCCCCCC#CCCCCCCCC(=O)O	Long-chain fatty acids	181.8347325
Stearolic acid|C08459	298.2741305	-1	[M+NH4]+	RGTIBVZDHOMOKC-UHFFFAOYSA-N	C18H32O2	CCCCCCCCC#CCCCCCCCC(=O)O	Long-chain fatty acids	181.0297287
alpha-Terthienyl|C08460	248.9861133	-1	[M+H]+	KXSFECAJUBPPFE-UHFFFAOYSA-N	C12H8S3	C1=CSC(=C1)C2=CC=C(S2)C3=CC=CS3	Bi- and oligothiophenes	150.52723
alpha-Terthienyl|C08460	230.9755133	-1	[M+H-H2O]+	KXSFECAJUBPPFE-UHFFFAOYSA-N	C12H8S3	C1=CSC(=C1)C2=CC=C(S2)C3=CC=CS3	Bi- and oligothiophenes	146.3795141
alpha-Terthienyl|C08460	270.9681133	-1	[M+Na]+	KXSFECAJUBPPFE-UHFFFAOYSA-N	C12H8S3	C1=CSC(=C1)C2=CC=C(S2)C3=CC=CS3	Bi- and oligothiophenes	155.4996701
alpha-Terthienyl|C08460	266.0127133	-1	[M+NH4]+	KXSFECAJUBPPFE-UHFFFAOYSA-N	C12H8S3	C1=CSC(=C1)C2=CC=C(S2)C3=CC=CS3	Bi- and oligothiophenes	154.3874331
Thiarubrine A|C08461	229.0140423	-1	[M+H]+	XZHCLKKXXPKULI-UHFFFAOYSA-N	C13H8S2	CC#CC1=CC=C(SS1)C#CC#CC=C	Dithiins	147.7663443
Thiarubrine A|C08461	211.0034423	-1	[M+H-H2O]+	XZHCLKKXXPKULI-UHFFFAOYSA-N	C13H8S2	CC#CC1=CC=C(SS1)C#CC#CC=C	Dithiins	143.6678686
Thiarubrine A|C08461	250.9960423	-1	[M+Na]+	XZHCLKKXXPKULI-UHFFFAOYSA-N	C13H8S2	CC#CC1=CC=C(SS1)C#CC#CC=C	Dithiins	152.6804573
Thiarubrine A|C08461	246.0406423	-1	[M+NH4]+	XZHCLKKXXPKULI-UHFFFAOYSA-N	C13H8S2	CC#CC1=CC=C(SS1)C#CC#CC=C	Dithiins	151.5811991
Thiarubrine B|C08462	229.0140423	-1	[M+H]+	BXWWIWROJFOGMW-UHFFFAOYSA-N	C13H8S2	CC#CC#CC1=CC=C(SS1)C#CC=C	Dithiins	147.7737274
Thiarubrine B|C08462	211.0034423	-1	[M+H-H2O]+	BXWWIWROJFOGMW-UHFFFAOYSA-N	C13H8S2	CC#CC#CC1=CC=C(SS1)C#CC=C	Dithiins	143.6745288
Thiarubrine B|C08462	250.9960423	-1	[M+Na]+	BXWWIWROJFOGMW-UHFFFAOYSA-N	C13H8S2	CC#CC#CC1=CC=C(SS1)C#CC=C	Dithiins	152.6887343
Thiarubrine B|C08462	246.0406423	-1	[M+NH4]+	BXWWIWROJFOGMW-UHFFFAOYSA-N	C13H8S2	CC#CC#CC1=CC=C(SS1)C#CC=C	Dithiins	151.5892736
Triacetylene|C08463	75.02295008	-1	[M+H]+	MZHROOGPARRVHS-UHFFFAOYSA-N	C6H2	C#CC#CC#C	Alkatriynes	114.2247477
Triacetylene|C08463	57.01235008	-1	[M+H-H2O]+	MZHROOGPARRVHS-UHFFFAOYSA-N	C6H2	C#CC#CC#C	Alkatriynes	109.4643151
Triacetylene|C08463	97.00495008	-1	[M+Na]+	MZHROOGPARRVHS-UHFFFAOYSA-N	C6H2	C#CC#CC#C	Alkatriynes	119.9605208
Triacetylene|C08463	92.04955008	-1	[M+NH4]+	MZHROOGPARRVHS-UHFFFAOYSA-N	C6H2	C#CC#CC#C	Alkatriynes	118.6747421
1-Tridecene-3,5,7,9,11-pentayne|C08464	163.0542502	-1	[M+H]+	KKBHBCOJHHCOCL-UHFFFAOYSA-N	C13H6	CC#CC#CC#CC#CC#CC=C	Enynes	131.6007689
1-Tridecene-3,5,7,9,11-pentayne|C08464	145.0436502	-1	[M+H-H2O]+	KKBHBCOJHHCOCL-UHFFFAOYSA-N	C13H6	CC#CC#CC#CC#CC#CC=C	Enynes	127.2682349
1-Tridecene-3,5,7,9,11-pentayne|C08464	185.0362502	-1	[M+Na]+	KKBHBCOJHHCOCL-UHFFFAOYSA-N	C13H6	CC#CC#CC#CC#CC#CC=C	Enynes	136.8078192
1-Tridecene-3,5,7,9,11-pentayne|C08464	180.0808502	-1	[M+NH4]+	KKBHBCOJHHCOCL-UHFFFAOYSA-N	C13H6	CC#CC#CC#CC#CC#CC=C	Enynes	135.6418362
Wyerone|C08465	259.096509	-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	161.6495967
Wyerone|C08465	241.085909	-1	[M+H-H2O]+	NQZCQIDFBYCBAU-JHGYFVHDSA-N	C15H14O4	CC/C=C\C#CC(=O)C1=CC=C(O1)/C=C/C(=O)OC	Furanoid fatty acids	157.8764031
Wyerone|C08465	281.078509	-1	[M+Na]+	NQZCQIDFBYCBAU-JHGYFVHDSA-N	C15H14O4	CC/C=C\C#CC(=O)C1=CC=C(O1)/C=C/C(=O)OC	Furanoid fatty acids	166.1656722
Wyerone|C08465	276.123109	-1	[M+NH4]+	NQZCQIDFBYCBAU-JHGYFVHDSA-N	C15H14O4	CC/C=C\C#CC(=O)C1=CC=C(O1)/C=C/C(=O)OC	Furanoid fatty acids	165.1562337
Wyerone acid|C08466	245.080859	-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	157.0021596
Wyerone acid|C08466	227.070259	-1	[M+H-H2O]+	ZLZFXXJOALTVDA-JWAQTBJPSA-N	C14H12O4	CC/C=C\C#CC(=O)C1=CC=C(O1)/C=C/C(=O)O	Furanoid fatty acids	153.1133289
Wyerone acid|C08466	267.062859	-1	[M+Na]+	ZLZFXXJOALTVDA-JWAQTBJPSA-N	C14H12O4	CC/C=C\C#CC(=O)C1=CC=C(O1)/C=C/C(=O)O	Furanoid fatty acids	161.6595596
Wyerone acid|C08466	262.107459	-1	[M+NH4]+	ZLZFXXJOALTVDA-JWAQTBJPSA-N	C14H12O4	CC/C=C\C#CC(=O)C1=CC=C(O1)/C=C/C(=O)O	Furanoid fatty acids	160.6182476
Asimicin|C08467	623.488155	-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	274.9165671
Asimicin|C08467	605.477555	-1	[M+H-H2O]+	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	273.8989953
Asimicin|C08467	645.470155	-1	[M+Na]+	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	276.0963632
Asimicin|C08467	640.514755	-1	[M+NH4]+	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	275.8363625
Acremoauxin A|C08468	324.1441876	-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	176.2210998
Acremoauxin A|C08468	306.1335876	-1	[M+H-H2O]+	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	173.2832611
Acremoauxin A|C08468	346.1261876	-1	[M+Na]+	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	179.7143761
Acremoauxin A|C08468	341.1707876	-1	[M+NH4]+	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	178.9357976
Aristolochic acid|C08469	342.0608518	-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	174.9943521
Aristolochic acid|C08469	324.0502518	-1	[M+H-H2O]+	BBFQZRXNYIEMAW-UHFFFAOYSA-N	C17H11NO7	COC1=CC=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)O	Aristolochic acids and derivatives	171.727252
Aristolochic acid|C08469	364.0428518	-1	[M+Na]+	BBFQZRXNYIEMAW-UHFFFAOYSA-N	C17H11NO7	COC1=CC=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)O	Aristolochic acids and derivatives	178.8877969
Aristolochic acid|C08469	359.0874518	-1	[M+NH4]+	BBFQZRXNYIEMAW-UHFFFAOYSA-N	C17H11NO7	COC1=CC=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)O	Aristolochic acids and derivatives	178.0191762
Bullatacinone|C08470	623.488155	-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	274.9590121
Bullatacinone|C08470	605.477555	-1	[M+H-H2O]+	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	273.9617887
Bullatacinone|C08470	645.470155	-1	[M+Na]+	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	276.1144454
Bullatacinone|C08470	640.514755	-1	[M+NH4]+	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	275.8598912
Chalcogran|C08471	157.1223299	-1	[M+H]+	DCWKALWZHORJAO-DTWKUNHWSA-N	C9H16O2	CC[C@H]1CC[C@]2(O1)CCCO2	Ketals	135.31133
Chalcogran|C08471	139.1117299	-1	[M+H-H2O]+	DCWKALWZHORJAO-DTWKUNHWSA-N	C9H16O2	CC[C@H]1CC[C@]2(O1)CCCO2	Ketals	130.6636288
Chalcogran|C08471	179.1043299	-1	[M+Na]+	DCWKALWZHORJAO-DTWKUNHWSA-N	C9H16O2	CC[C@H]1CC[C@]2(O1)CCCO2	Ketals	140.8986117
Chalcogran|C08471	174.1489299	-1	[M+NH4]+	DCWKALWZHORJAO-DTWKUNHWSA-N	C9H16O2	CC[C@H]1CC[C@]2(O1)CCCO2	Ketals	139.6473455
Avenanthramide A|C08472	300.0866726	-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	168.9280951
Avenanthramide A|C08472	282.0760726	-1	[M+H-H2O]+	QGUMNWHANDITDB-FPYGCLRLSA-N	C16H13NO5	C1=CC(=CC=C1/C=C/C(=O)NC2=C(C=C(C=C2)O)C(=O)O)O	Avenanthramides	165.4630426
Avenanthramide A|C08472	322.0686726	-1	[M+Na]+	QGUMNWHANDITDB-FPYGCLRLSA-N	C16H13NO5	C1=CC(=CC=C1/C=C/C(=O)NC2=C(C=C(C=C2)O)C(=O)O)O	Avenanthramides	173.0638269
Avenanthramide A|C08472	317.1132726	-1	[M+NH4]+	QGUMNWHANDITDB-FPYGCLRLSA-N	C16H13NO5	C1=CC(=CC=C1/C=C/C(=O)NC2=C(C=C(C=C2)O)C(=O)O)O	Avenanthramides	172.140529
Cibarian|C08473	383.0932742	-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	180.0450845
Cibarian|C08473	365.0826742	-1	[M+H-H2O]+	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	177.6175146
Cibarian|C08473	405.0752742	-1	[M+Na]+	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	182.9159307
Cibarian|C08473	400.1198742	-1	[M+NH4]+	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	182.2776184
Coronarian|C08474	383.0932742	-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	179.7475617
Coronarian|C08474	365.0826742	-1	[M+H-H2O]+	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	177.3395328
Coronarian|C08474	405.0752742	-1	[M+Na]+	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	182.5946887
Coronarian|C08474	400.1198742	-1	[M+NH4]+	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	181.9617105
Cucumopine|C08475	284.0877352	-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	162.4389476
Cucumopine|C08475	266.0771352	-1	[M+H-H2O]+	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	158.9609328
Cucumopine|C08475	306.0697352	-1	[M+Na]+	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	166.5917457
Cucumopine|C08475	301.1143352	-1	[M+NH4]+	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	165.6644825
Chelidonic acid|C08476	185.0080879	-1	[M+H]+	PBAYDYUZOSNJGU-UHFFFAOYSA-N	C7H4O6	C1=C(OC(=CC1=O)C(=O)O)C(=O)O	Pyranones and derivatives	137.2146555
Chelidonic acid|C08476	166.9974879	-1	[M+H-H2O]+	PBAYDYUZOSNJGU-UHFFFAOYSA-N	C7H4O6	C1=C(OC(=CC1=O)C(=O)O)C(=O)O	Pyranones and derivatives	132.8269769
Chelidonic acid|C08476	206.9900879	-1	[M+Na]+	PBAYDYUZOSNJGU-UHFFFAOYSA-N	C7H4O6	C1=C(OC(=CC1=O)C(=O)O)C(=O)O	Pyranones and derivatives	142.482429
Chelidonic acid|C08476	202.0346879	-1	[M+NH4]+	PBAYDYUZOSNJGU-UHFFFAOYSA-N	C7H4O6	C1=C(OC(=CC1=O)C(=O)O)C(=O)O	Pyranones and derivatives	141.3033891
Dianthalexin|C08477	240.0655432	-1	[M+H]+	MPLDCQODSRHTBW-UHFFFAOYSA-N	C14H9NO3	C1=CC=C(C=C1)C2=NC3=C(C=CC(=C3)O)C(=O)O2	Benzoxazines	152.4159043
Dianthalexin|C08477	222.0549432	-1	[M+H-H2O]+	MPLDCQODSRHTBW-UHFFFAOYSA-N	C14H9NO3	C1=CC=C(C=C1)C2=NC3=C(C=CC(=C3)O)C(=O)O2	Benzoxazines	148.427559
Dianthalexin|C08477	262.0475432	-1	[M+Na]+	MPLDCQODSRHTBW-UHFFFAOYSA-N	C14H9NO3	C1=CC=C(C=C1)C2=NC3=C(C=CC(=C3)O)C(=O)O2	Benzoxazines	157.1929589
Dianthalexin|C08477	257.0921432	-1	[M+NH4]+	MPLDCQODSRHTBW-UHFFFAOYSA-N	C14H9NO3	C1=CC=C(C=C1)C2=NC3=C(C=CC(=C3)O)C(=O)O2	Benzoxazines	156.1248492
Dianthramine|C08478	290.0659372	-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	163.9591599
Dianthramine|C08478	272.0553372	-1	[M+H-H2O]+	SVZLTRRSGWXPBL-UHFFFAOYSA-N	C14H11NO6	C1=CC(=C(C=C1O)NC2=C(C=CC(=C2)O)C(=O)O)C(=O)O	Hydroxybenzoic acid derivatives	160.4676859
Dianthramine|C08478	312.0479372	-1	[M+Na]+	SVZLTRRSGWXPBL-UHFFFAOYSA-N	C14H11NO6	C1=CC(=C(C=C1O)NC2=C(C=CC(=C2)O)C(=O)O)C(=O)O	Hydroxybenzoic acid derivatives	168.1274685
Dianthramine|C08478	307.0925372	-1	[M+NH4]+	SVZLTRRSGWXPBL-UHFFFAOYSA-N	C14H11NO6	C1=CC(=C(C=C1O)NC2=C(C=CC(=C2)O)C(=O)O)C(=O)O	Hydroxybenzoic acid derivatives	167.1967966
Indican|C08481	296.1128874	-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	170.1580918
Indican|C08481	278.1022874	-1	[M+H-H2O]+	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	166.7661019
Indican|C08481	318.0948874	-1	[M+Na]+	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	174.2047922
Indican|C08481	313.1394874	-1	[M+NH4]+	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	173.30155
Cucurbic acid|C08482	213.1485447	-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	151.5700778
Cucurbic acid|C08482	195.1379447	-1	[M+H-H2O]+	LYSGIJUGUGJIPS-UOMVISFLSA-N	C12H20O3	CC/C=C\C[C@H]1[C@H](CC[C@@H]1O)CC(=O)O	Jasmonic acids	147.7799666
Cucurbic acid|C08482	235.1305447	-1	[M+Na]+	LYSGIJUGUGJIPS-UOMVISFLSA-N	C12H20O3	CC/C=C\C[C@H]1[C@H](CC[C@@H]1O)CC(=O)O	Jasmonic acids	156.107564
Cucurbic acid|C08482	230.1751447	-1	[M+NH4]+	LYSGIJUGUGJIPS-UOMVISFLSA-N	C12H20O3	CC/C=C\C[C@H]1[C@H](CC[C@@H]1O)CC(=O)O	Jasmonic acids	155.0932298
14-Dihydroxycornestin|C08483	309.1332885	-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	173.3342673
14-Dihydroxycornestin|C08483	291.1226885	-1	[M+H-H2O]+	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	170.0155757
14-Dihydroxycornestin|C08483	331.1152885	-1	[M+Na]+	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	177.2924609
14-Dihydroxycornestin|C08483	326.1598885	-1	[M+NH4]+	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	176.4090763
Epoxymurin-A|C08484	531.4771963	-1	[M+H]+	BUQYQSMGNYBXDM-QOCHGBHMSA-N	C35H62O3	CCCCCCCCCCCC/C=C\CCC1C(O1)CCCCCCCCCCCCC2=CC(OC2=O)C	Annonaceous acetogenins	251.5562792
Epoxymurin-A|C08484	513.4665963	-1	[M+H-H2O]+	BUQYQSMGNYBXDM-QOCHGBHMSA-N	C35H62O3	CCCCCCCCCCCC/C=C\CCC1C(O1)CCCCCCCCCCCCC2=CC(OC2=O)C	Annonaceous acetogenins	250.0958198
Epoxymurin-A|C08484	553.4591963	-1	[M+Na]+	BUQYQSMGNYBXDM-QOCHGBHMSA-N	C35H62O3	CCCCCCCCCCCC/C=C\CCC1C(O1)CCCCCCCCCCCCC2=CC(OC2=O)C	Annonaceous acetogenins	253.271246
Epoxymurin-A|C08484	548.5037963	-1	[M+NH4]+	BUQYQSMGNYBXDM-QOCHGBHMSA-N	C35H62O3	CCCCCCCCCCCC/C=C\CCC1C(O1)CCCCCCCCCCCCC2=CC(OC2=O)C	Annonaceous acetogenins	252.8911286
2-(4-Methoxyphenethyl)chromone|C08485	281.1172445	-1	[M+H]+	ZQBJPQZBIGVILA-UHFFFAOYSA-N	C18H16O3	COC1=CC=C(C=C1)CCC2=CC(=O)C3=CC=CC=C3O2	Chromones	167.8961504
2-(4-Methoxyphenethyl)chromone|C08485	263.1066445	-1	[M+H-H2O]+	ZQBJPQZBIGVILA-UHFFFAOYSA-N	C18H16O3	COC1=CC=C(C=C1)CCC2=CC(=O)C3=CC=CC=C3O2	Chromones	164.0218678
2-(4-Methoxyphenethyl)chromone|C08485	303.0992445	-1	[M+Na]+	ZQBJPQZBIGVILA-UHFFFAOYSA-N	C18H16O3	COC1=CC=C(C=C1)CCC2=CC(=O)C3=CC=CC=C3O2	Chromones	172.5329806
2-(4-Methoxyphenethyl)chromone|C08485	298.1438445	-1	[M+NH4]+	ZQBJPQZBIGVILA-UHFFFAOYSA-N	C18H16O3	COC1=CC=C(C=C1)CCC2=CC(=O)C3=CC=CC=C3O2	Chromones	171.4965727
Ethyl(E,Z)-decadienoate|C08486	197.15363	-1	[M+H]+	OPCRGEVPIBLWAY-QNRZBPGKSA-N	C12H20O2	CCCCC/C=C\C=C\C(=O)OCC	Fatty acid esters	150.1039778
Ethyl(E,Z)-decadienoate|C08486	179.14303	-1	[M+H-H2O]+	OPCRGEVPIBLWAY-QNRZBPGKSA-N	C12H20O2	CCCCC/C=C\C=C\C(=O)OCC	Fatty acid esters	146.3503973
Ethyl(E,Z)-decadienoate|C08486	219.13563	-1	[M+Na]+	OPCRGEVPIBLWAY-QNRZBPGKSA-N	C12H20O2	CCCCC/C=C\C=C\C(=O)OCC	Fatty acid esters	154.6006751
Ethyl(E,Z)-decadienoate|C08486	214.18023	-1	[M+NH4]+	OPCRGEVPIBLWAY-QNRZBPGKSA-N	C12H20O2	CCCCC/C=C\C=C\C(=O)OCC	Fatty acid esters	153.5951718
Ethyl tiglate|C08487	129.0910297	-1	[M+H]+	OAPHLAAOJMTMLY-GQCTYLIASA-N	C7H12O2	CCOC(=O)/C(=C/C)/C	Fatty acid esters	130.1286257
Ethyl tiglate|C08487	111.0804297	-1	[M+H-H2O]+	OAPHLAAOJMTMLY-GQCTYLIASA-N	C7H12O2	CCOC(=O)/C(=C/C)/C	Fatty acid esters	125.9557764
Ethyl tiglate|C08487	151.0730297	-1	[M+Na]+	OAPHLAAOJMTMLY-GQCTYLIASA-N	C7H12O2	CCOC(=O)/C(=C/C)/C	Fatty acid esters	135.140733
Ethyl tiglate|C08487	146.1176297	-1	[M+NH4]+	OAPHLAAOJMTMLY-GQCTYLIASA-N	C7H12O2	CCOC(=O)/C(=C/C)/C	Fatty acid esters	134.0187006
Giganin|C08488	581.4775903	-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	259.2359908
Giganin|C08488	563.4669903	-1	[M+H-H2O]+	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	258.05345
Giganin|C08488	603.4595903	-1	[M+Na]+	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	260.6153491
Giganin|C08488	598.5041903	-1	[M+NH4]+	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	260.3105361
(Z)-3,5-Hexadienyl butyrate|C08489	169.1223299	-1	[M+H]+	USOPMHKCANPDTP-WAYWQWQTSA-N	C10H16O2	CCCC(=O)OCC/C=C\C=C	Fatty acid esters	142.2605527
(Z)-3,5-Hexadienyl butyrate|C08489	151.1117299	-1	[M+H-H2O]+	USOPMHKCANPDTP-WAYWQWQTSA-N	C10H16O2	CCCC(=O)OCC/C=C\C=C	Fatty acid esters	138.399826
(Z)-3,5-Hexadienyl butyrate|C08489	191.1043299	-1	[M+Na]+	USOPMHKCANPDTP-WAYWQWQTSA-N	C10H16O2	CCCC(=O)OCC/C=C\C=C	Fatty acid esters	146.8890051
(Z)-3,5-Hexadienyl butyrate|C08489	186.1489299	-1	[M+NH4]+	USOPMHKCANPDTP-WAYWQWQTSA-N	C10H16O2	CCCC(=O)OCC/C=C\C=C	Fatty acid esters	145.8537105
Jasmone|C08490	165.1274153	-1	[M+H]+	XMLSXPIVAXONDL-PLNGDYQASA-N	C11H16O	CC/C=C\CC1=C(CCC1=O)C	Cyclic ketones	137.7092443
Jasmone|C08490	147.1168153	-1	[M+H-H2O]+	XMLSXPIVAXONDL-PLNGDYQASA-N	C11H16O	CC/C=C\CC1=C(CCC1=O)C	Cyclic ketones	133.4129331
Jasmone|C08490	187.1094153	-1	[M+Na]+	XMLSXPIVAXONDL-PLNGDYQASA-N	C11H16O	CC/C=C\CC1=C(CCC1=O)C	Cyclic ketones	142.8674611
Jasmone|C08490	182.1540153	-1	[M+NH4]+	XMLSXPIVAXONDL-PLNGDYQASA-N	C11H16O	CC/C=C\CC1=C(CCC1=O)C	Cyclic ketones	141.7129298
(-)-Jasmonic acid|C08491	211.1328946	-1	[M+H]+	ZNJFBWYDHIGLCU-HWKXXFMVSA-N	C12H18O3	CC/C=C\C[C@@H]1[C@H](CCC1=O)CC(=O)O	Jasmonic acids	149.9216712
(-)-Jasmonic acid|C08491	193.1222946	-1	[M+H-H2O]+	ZNJFBWYDHIGLCU-HWKXXFMVSA-N	C12H18O3	CC/C=C\C[C@@H]1[C@H](CCC1=O)CC(=O)O	Jasmonic acids	146.092481
(-)-Jasmonic acid|C08491	233.1148946	-1	[M+Na]+	ZNJFBWYDHIGLCU-HWKXXFMVSA-N	C12H18O3	CC/C=C\C[C@@H]1[C@H](CCC1=O)CC(=O)O	Jasmonic acids	154.5070014
(-)-Jasmonic acid|C08491	228.1594946	-1	[M+NH4]+	ZNJFBWYDHIGLCU-HWKXXFMVSA-N	C12H18O3	CC/C=C\C[C@@H]1[C@H](CCC1=O)CC(=O)O	Jasmonic acids	153.4818685
3-Hexenol|C08492	101.0961151	-1	[M+H]+	UFLHIIWVXFIJGU-ARJAWSKDSA-N	C6H12O	CC/C=C\CCO	Fatty alcohols	125.0780482
3-Hexenol|C08492	83.0855151	-1	[M+H-H2O]+	UFLHIIWVXFIJGU-ARJAWSKDSA-N	C6H12O	CC/C=C\CCO	Fatty alcohols	120.6620452
3-Hexenol|C08492	123.0781151	-1	[M+Na]+	UFLHIIWVXFIJGU-ARJAWSKDSA-N	C6H12O	CC/C=C\CCO	Fatty alcohols	130.389586
3-Hexenol|C08492	118.1227151	-1	[M+NH4]+	UFLHIIWVXFIJGU-ARJAWSKDSA-N	C6H12O	CC/C=C\CCO	Fatty alcohols	129.1998044
Indole-3-carboxaldehyde|C08493	146.0600639	-1	[M+H]+	OLNJUISKUQQNIM-UHFFFAOYSA-N	C9H7NO	C1=CC=C2C(=C1)C(=CN2)C=O	Indoles	129.8589861
Indole-3-carboxaldehyde|C08493	128.0494639	-1	[M+H-H2O]+	OLNJUISKUQQNIM-UHFFFAOYSA-N	C9H7NO	C1=CC=C2C(=C1)C(=CN2)C=O	Indoles	125.1147107
Indole-3-carboxaldehyde|C08493	168.0420639	-1	[M+Na]+	OLNJUISKUQQNIM-UHFFFAOYSA-N	C9H7NO	C1=CC=C2C(=C1)C(=CN2)C=O	Indoles	135.5645621
Indole-3-carboxaldehyde|C08493	163.0866639	-1	[M+NH4]+	OLNJUISKUQQNIM-UHFFFAOYSA-N	C9H7NO	C1=CC=C2C(=C1)C(=CN2)C=O	Indoles	134.2865912
Isotan B|C08494	310.0921519	-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	170.9748351
Isotan B|C08494	292.0815519	-1	[M+H-H2O]+	LTHSNPIAECYJIX-OAYJICASSA-N	C14H15NO7	C1C2=CC=CC=C2C(=N1)OC(=O)C3[C@H]([C@@H]([C@](O3)(CO)O)O)O	NA	167.7131686
Isotan B|C08494	332.0741519	-1	[M+Na]+	LTHSNPIAECYJIX-OAYJICASSA-N	C14H15NO7	C1C2=CC=CC=C2C(=N1)OC(=O)C3[C@H]([C@@H]([C@](O3)(CO)O)O)O	NA	174.8622242
Isotan B|C08494	327.1187519	-1	[M+NH4]+	LTHSNPIAECYJIX-OAYJICASSA-N	C14H15NO7	C1C2=CC=CC=C2C(=N1)OC(=O)C3[C@H]([C@@H]([C@](O3)(CO)O)O)O	NA	173.994916
Karakin|C08495	484.1045671	-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	198.4613135
Karakin|C08495	466.0939671	-1	[M+H-H2O]+	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	196.7323136
Karakin|C08495	506.0865671	-1	[M+Na]+	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	200.481476
Karakin|C08495	501.1311671	-1	[M+NH4]+	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	200.0347279
Lycomarasmine B|C08496	278.0982999	-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	158.6819375
Lycomarasmine B|C08496	260.0876999	-1	[M+H-H2O]+	YRSDOJQPYZOCMY-ROLXFIACSA-N	C9H15N3O7	C([C@@H](C(=O)O)NCC(C(=O)O)NCC(=O)N)C(=O)O	Aspartic acid and derivatives	155.6715473
Lycomarasmine B|C08496	300.0802999	-1	[M+Na]+	YRSDOJQPYZOCMY-ROLXFIACSA-N	C9H15N3O7	C([C@@H](C(=O)O)NCC(C(=O)O)NCC(=O)N)C(=O)O	Aspartic acid and derivatives	162.2673335
Lycomarasmine B|C08496	295.1248999	-1	[M+NH4]+	YRSDOJQPYZOCMY-ROLXFIACSA-N	C9H15N3O7	C([C@@H](C(=O)O)NCC(C(=O)O)NCC(=O)N)C(=O)O	Aspartic acid and derivatives	161.4676512
(E)-2-Hexenal|C08497	99.08046502	-1	[M+H]+	MBDOYVRWFFCFHM-SNAWJCMRSA-N	C6H10O	CCC/C=C/C=O	Medium-chain aldehydes	124.4846589
(E)-2-Hexenal|C08497	81.06986502	-1	[M+H-H2O]+	MBDOYVRWFFCFHM-SNAWJCMRSA-N	C6H10O	CCC/C=C/C=O	Medium-chain aldehydes	120.0528969
(E)-2-Hexenal|C08497	121.062465	-1	[M+Na]+	MBDOYVRWFFCFHM-SNAWJCMRSA-N	C6H10O	CCC/C=C/C=O	Medium-chain aldehydes	129.815574
(E)-2-Hexenal|C08497	116.107065	-1	[M+NH4]+	MBDOYVRWFFCFHM-SNAWJCMRSA-N	C6H10O	CCC/C=C/C=O	Medium-chain aldehydes	128.6214109
Lilac aldehyde|C08498	169.1223299	-1	[M+H]+	YPZQHCLBLRWNMJ-LPEHRKFASA-N	C10H16O2	C[C@@H](C=O)[C@@H]1CC[C@@](O1)(C)C=C	Tetrahydrofurans	138.2856345
Lilac aldehyde|C08498	151.1117299	-1	[M+H-H2O]+	YPZQHCLBLRWNMJ-LPEHRKFASA-N	C10H16O2	C[C@@H](C=O)[C@@H]1CC[C@@](O1)(C)C=C	Tetrahydrofurans	133.9738024
Lilac aldehyde|C08498	191.1043299	-1	[M+Na]+	YPZQHCLBLRWNMJ-LPEHRKFASA-N	C10H16O2	C[C@@H](C=O)[C@@H]1CC[C@@](O1)(C)C=C	Tetrahydrofurans	143.4626794
Lilac aldehyde|C08498	186.1489299	-1	[M+NH4]+	YPZQHCLBLRWNMJ-LPEHRKFASA-N	C10H16O2	C[C@@H](C=O)[C@@H]1CC[C@@](O1)(C)C=C	Tetrahydrofurans	142.3039147
Nona-2,6-dienal|C08499	139.1117652	-1	[M+H]+	HZYHMHHBBBSGHB-ODYTWBPASA-N	C9H14O	CC/C=C\CC/C=C/C=O	Medium-chain aldehydes	133.2561791
Nona-2,6-dienal|C08499	121.1011652	-1	[M+H-H2O]+	HZYHMHHBBBSGHB-ODYTWBPASA-N	C9H14O	CC/C=C\CC/C=C/C=O	Medium-chain aldehydes	129.0636991
Nona-2,6-dienal|C08499	161.0937652	-1	[M+Na]+	HZYHMHHBBBSGHB-ODYTWBPASA-N	C9H14O	CC/C=C\CC/C=C/C=O	Medium-chain aldehydes	138.2917024
Nona-2,6-dienal|C08499	156.1383652	-1	[M+NH4]+	HZYHMHHBBBSGHB-ODYTWBPASA-N	C9H14O	CC/C=C\CC/C=C/C=O	Medium-chain aldehydes	137.1644429
gamma-Nonalactone|C08501	157.1223299	-1	[M+H]+	OALYTRUKMRCXNH-QMMMGPOBSA-N	C9H16O2	CCCCC[C@H]1CCC(=O)O1	Gamma butyrolactones	136.9253481
gamma-Nonalactone|C08501	139.1117299	-1	[M+H-H2O]+	OALYTRUKMRCXNH-QMMMGPOBSA-N	C9H16O2	CCCCC[C@H]1CCC(=O)O1	Gamma butyrolactones	132.5524762
gamma-Nonalactone|C08501	179.1043299	-1	[M+Na]+	OALYTRUKMRCXNH-QMMMGPOBSA-N	C9H16O2	CCCCC[C@H]1CCC(=O)O1	Gamma butyrolactones	142.1771614
gamma-Nonalactone|C08501	174.1489299	-1	[M+NH4]+	OALYTRUKMRCXNH-QMMMGPOBSA-N	C9H16O2	CCCCC[C@H]1CCC(=O)O1	Gamma butyrolactones	141.0015181
Parasorbic acid|C08502	113.0597296	-1	[M+H]+	DYNKRGCMLGUEMN-YFKPBYRVSA-N	C6H8O2	C[C@H]1CC=CC(=O)O1	Dihydropyranones	122.0919042
Parasorbic acid|C08502	95.0491296	-1	[M+H-H2O]+	DYNKRGCMLGUEMN-YFKPBYRVSA-N	C6H8O2	C[C@H]1CC=CC(=O)O1	Dihydropyranones	117.0580931
Parasorbic acid|C08502	135.0417296	-1	[M+Na]+	DYNKRGCMLGUEMN-YFKPBYRVSA-N	C6H8O2	C[C@H]1CC=CC(=O)O1	Dihydropyranones	128.1541266
Parasorbic acid|C08502	130.0863296	-1	[M+NH4]+	DYNKRGCMLGUEMN-YFKPBYRVSA-N	C6H8O2	C[C@H]1CC=CC(=O)O1	Dihydropyranones	126.7954515
Pinolidoxin|C08503	339.1802388	-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	186.2681223
Pinolidoxin|C08503	321.1696388	-1	[M+H-H2O]+	TXPRZPDVUZCNLB-YECGNMMBSA-N	C18H26O6	CCCC1C(C(/C=C/CCC(C(=O)O1)OC(=O)/C=C/C=C/C)O)O	Oxocins	183.237314
Pinolidoxin|C08503	361.1622388	-1	[M+Na]+	TXPRZPDVUZCNLB-YECGNMMBSA-N	C18H26O6	CCCC1C(C(/C=C/CCC(C(=O)O1)OC(=O)/C=C/C=C/C)O)O	Oxocins	189.875411
Pinolidoxin|C08503	356.2068388	-1	[M+NH4]+	TXPRZPDVUZCNLB-YECGNMMBSA-N	C18H26O6	CCCC1C(C(/C=C/CCC(C(=O)O1)OC(=O)/C=C/C=C/C)O)O	Oxocins	189.0710788
Macrozamin|C08504	385.1453098	-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	186.6627006
Macrozamin|C08504	367.1347098	-1	[M+H-H2O]+	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	184.028289
Macrozamin|C08504	407.1273098	-1	[M+Na]+	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	189.7839733
Macrozamin|C08504	402.1719098	-1	[M+NH4]+	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	189.0894053
Purpureacin-1|C08505	639.4830696	-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	276.6501099
Purpureacin-1|C08505	621.4724696	-1	[M+H-H2O]+	HKMBLJVHVBJAIH-UHFFFAOYSA-N	C37H66O8	CCCCCCCCCCC(C1CCC(O1)C(CCC(C2CCC(O2)CCCCCCCC(CC3=CC(OC3=O)C)O)O)O)O	Annonaceous acetogenins	275.6909254
Purpureacin-1|C08505	661.4650696	-1	[M+Na]+	HKMBLJVHVBJAIH-UHFFFAOYSA-N	C37H66O8	CCCCCCCCCCC(C1CCC(O1)C(CCC(C2CCC(O2)CCCCCCCC(CC3=CC(OC3=O)C)O)O)O)O	Annonaceous acetogenins	277.7592488
Purpureacin-1|C08505	656.5096696	-1	[M+NH4]+	HKMBLJVHVBJAIH-UHFFFAOYSA-N	C37H66O8	CCCCCCCCCCC(C1CCC(O1)C(CCC(C2CCC(O2)CCCCCCCC(CC3=CC(OC3=O)C)O)O)O)O	Annonaceous acetogenins	277.5151167
Methoxybrassinin|C08506	267.0620552	-1	[M+H]+	KFZBENSULWNJKD-UHFFFAOYSA-N	C12H14N2OS2	CON1C=C(C2=CC=CC=C21)CNC(=S)SC	3-alkylindoles	156.7089669
Methoxybrassinin|C08506	249.0514552	-1	[M+H-H2O]+	KFZBENSULWNJKD-UHFFFAOYSA-N	C12H14N2OS2	CON1C=C(C2=CC=CC=C21)CNC(=S)SC	3-alkylindoles	153.1412102
Methoxybrassinin|C08506	289.0440552	-1	[M+Na]+	KFZBENSULWNJKD-UHFFFAOYSA-N	C12H14N2OS2	CON1C=C(C2=CC=CC=C21)CNC(=S)SC	3-alkylindoles	160.9720817
Methoxybrassinin|C08506	284.0886552	-1	[M+NH4]+	KFZBENSULWNJKD-UHFFFAOYSA-N	C12H14N2OS2	CON1C=C(C2=CC=CC=C21)CNC(=S)SC	3-alkylindoles	160.0198773
Miserotoxin|C08507	268.1027166	-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	159.3317739
Miserotoxin|C08507	250.0921166	-1	[M+H-H2O]+	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	155.9489165
Miserotoxin|C08507	290.0847166	-1	[M+Na]+	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	163.3692832
Miserotoxin|C08507	285.1293166	-1	[M+NH4]+	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	162.4679274
Putaminoxin|C08509	213.1485447	-1	[M+H]+	SQAZDQDTNRHIGZ-QGXXYDBCSA-N	C12H20O3	CCCC1C/C=C/[C@H](CCCC(=O)O1)O	Oxocins	151.4662504
Putaminoxin|C08509	195.1379447	-1	[M+H-H2O]+	SQAZDQDTNRHIGZ-QGXXYDBCSA-N	C12H20O3	CCCC1C/C=C/[C@H](CCCC(=O)O1)O	Oxocins	147.2507165
Putaminoxin|C08509	235.1305447	-1	[M+Na]+	SQAZDQDTNRHIGZ-QGXXYDBCSA-N	C12H20O3	CCCC1C/C=C/[C@H](CCCC(=O)O1)O	Oxocins	156.5226362
Putaminoxin|C08509	230.1751447	-1	[M+NH4]+	SQAZDQDTNRHIGZ-QGXXYDBCSA-N	C12H20O3	CCCC1C/C=C/[C@H](CCCC(=O)O1)O	Oxocins	155.3913664
Ruscopine|C08510	307.2128763	-1	[M+H]+	JVNVHIPXYJPRRV-UHFFFAOYSA-N	C16H26N4O2	COC1=C(C=C(C=C1)CCC(CCCN=CN)N=CN)OC	Dimethoxybenzenes	176.2082125
Ruscopine|C08510	289.2022763	-1	[M+H-H2O]+	JVNVHIPXYJPRRV-UHFFFAOYSA-N	C16H26N4O2	COC1=C(C=C(C=C1)CCC(CCCN=CN)N=CN)OC	Dimethoxybenzenes	173.1187441
Ruscopine|C08510	329.1948763	-1	[M+Na]+	JVNVHIPXYJPRRV-UHFFFAOYSA-N	C16H26N4O2	COC1=C(C=C(C=C1)CCC(CCCN=CN)N=CN)OC	Dimethoxybenzenes	179.888323
Ruscopine|C08510	324.2394763	-1	[M+NH4]+	JVNVHIPXYJPRRV-UHFFFAOYSA-N	C16H26N4O2	COC1=C(C=C(C=C1)CCC(CCCN=CN)N=CN)OC	Dimethoxybenzenes	179.0674605
Tenuazonic acid|C08511	198.1124935	-1	[M+H]+	KLBSRSYHIIAQTG-PZICIZFRSA-N	C10H15NO3	CC[C@H](C)[C@H]1C(=O)C(C(=O)N1)C(=O)C	Beta-diketones	143.3309668
Tenuazonic acid|C08511	180.1018935	-1	[M+H-H2O]+	KLBSRSYHIIAQTG-PZICIZFRSA-N	C10H15NO3	CC[C@H](C)[C@H]1C(=O)C(C(=O)N1)C(=O)C	Beta-diketones	139.301598
Tenuazonic acid|C08511	220.0944935	-1	[M+Na]+	KLBSRSYHIIAQTG-PZICIZFRSA-N	C10H15NO3	CC[C@H](C)[C@H]1C(=O)C(C(=O)N1)C(=O)C	Beta-diketones	148.161013
Tenuazonic acid|C08511	215.1390935	-1	[M+NH4]+	KLBSRSYHIIAQTG-PZICIZFRSA-N	C10H15NO3	CC[C@H](C)[C@H]1C(=O)C(C(=O)N1)C(=O)C	Beta-diketones	147.0806808
Ranunculin|C08512	277.0918176	-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	164.1238762
Ranunculin|C08512	259.0812176	-1	[M+H-H2O]+	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	160.5682707
Ranunculin|C08512	299.0738176	-1	[M+Na]+	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	168.3705784
Ranunculin|C08512	294.1184176	-1	[M+NH4]+	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	167.422225
Acetylcaranine|C08513	314.1387082	-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	173.6454988
Acetylcaranine|C08513	296.1281082	-1	[M+H-H2O]+	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	170.3635092
Acetylcaranine|C08513	336.1207082	-1	[M+Na]+	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	177.5590629
Acetylcaranine|C08513	331.1653082	-1	[M+NH4]+	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	176.6857223
3-Acetylnerbowdine|C08514	362.1598376	-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	184.3955409
3-Acetylnerbowdine|C08514	344.1492376	-1	[M+H-H2O]+	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	181.6248757
3-Acetylnerbowdine|C08514	384.1418376	-1	[M+Na]+	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	187.6850218
3-Acetylnerbowdine|C08514	379.1864376	-1	[M+NH4]+	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	186.9523555
Albomaculine|C08515	346.164923	-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	181.7820863
Albomaculine|C08515	328.154323	-1	[M+H-H2O]+	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	178.7298257
Albomaculine|C08515	368.146923	-1	[M+Na]+	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	185.4150653
Albomaculine|C08515	363.191523	-1	[M+NH4]+	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	184.604989
Amaryllisine|C08516	318.1700084	-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	176.7179519
Amaryllisine|C08516	300.1594084	-1	[M+H-H2O]+	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	173.5613336
Amaryllisine|C08516	340.1520084	-1	[M+Na]+	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	180.4789407
Amaryllisine|C08516	335.1966084	-1	[M+NH4]+	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	179.6399499
Ambelline|C08517	332.1492729	-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	178.5522082
Ambelline|C08517	314.1386729	-1	[M+H-H2O]+	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	175.436105
Ambelline|C08517	354.1312729	-1	[M+Na]+	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	182.2631006
Ambelline|C08517	349.1758729	-1	[M+NH4]+	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	181.4354634
Belladine|C08518	316.1907439	-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	178.6168152
Belladine|C08518	298.1801439	-1	[M+H-H2O]+	LTXRLUQBZWBCGH-UHFFFAOYSA-N	C19H25NO3	CN(CCC1=CC=C(C=C1)OC)CC2=CC(=C(C=C2)OC)OC	Norbelladine-type amaryllidaceae alkaloids	175.3617379
Belladine|C08518	338.1727439	-1	[M+Na]+	LTXRLUQBZWBCGH-UHFFFAOYSA-N	C19H25NO3	CN(CCC1=CC=C(C=C1)OC)CC2=CC(=C(C=C2)OC)OC	Norbelladine-type amaryllidaceae alkaloids	182.4993104
Belladine|C08518	333.2173439	-1	[M+NH4]+	LTXRLUQBZWBCGH-UHFFFAOYSA-N	C19H25NO3	CN(CCC1=CC=C(C=C1)OC)CC2=CC(=C(C=C2)OC)OC	Norbelladine-type amaryllidaceae alkaloids	181.632802
Brunsvigine|C08519	288.1230582	-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	168.4313894
Brunsvigine|C08519	270.1124582	-1	[M+H-H2O]+	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	164.9484752
Brunsvigine|C08519	310.1050582	-1	[M+Na]+	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	172.5905506
Brunsvigine|C08519	305.1496582	-1	[M+NH4]+	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	171.6618159
Candimine|C08520	346.1285375	-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	180.1121917
Candimine|C08520	328.1179375	-1	[M+H-H2O]+	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	176.9854477
Candimine|C08520	368.1105375	-1	[M+Na]+	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	183.8354601
Candimine|C08520	363.1551375	-1	[M+NH4]+	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	183.0050908
Caranine|C08521	272.1281435	-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	164.1644765
Caranine|C08521	254.1175435	-1	[M+H-H2O]+	XKYSLILSDJBMCU-DAXOMENPSA-N	C16H17NO3	C1CN2CC3=CC4=C(C=C3[C@H]5[C@H]2C1=CC[C@H]5O)OCO4	Lycorine-type amaryllidaceae alkaloids	160.5191984
Caranine|C08521	294.1101435	-1	[M+Na]+	XKYSLILSDJBMCU-DAXOMENPSA-N	C16H17NO3	C1CN2CC3=CC4=C(C=C3[C@H]5[C@H]2C1=CC[C@H]5O)OCO4	Lycorine-type amaryllidaceae alkaloids	168.5225646
Caranine|C08521	289.1547435	-1	[M+NH4]+	XKYSLILSDJBMCU-DAXOMENPSA-N	C16H17NO3	C1CN2CC3=CC4=C(C=C3[C@H]5[C@H]2C1=CC[C@H]5O)OCO4	Lycorine-type amaryllidaceae alkaloids	167.5489172
Caribine|C08522	327.1703427	-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	179.0437054
Caribine|C08522	309.1597427	-1	[M+H-H2O]+	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	175.8970652
Caribine|C08522	349.1523427	-1	[M+Na]+	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	182.7926242
Caribine|C08522	344.1969427	-1	[M+NH4]+	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	181.9563434
Carinatine|C08523	304.1543583	-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	172.2390611
Carinatine|C08523	286.1437583	-1	[M+H-H2O]+	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	168.9346133
Carinatine|C08523	326.1363583	-1	[M+Na]+	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	176.1799712
Carinatine|C08523	321.1809583	-1	[M+NH4]+	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	175.3004733
Cavinine|C08524	348.1441876	-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	181.6743143
Cavinine|C08524	330.1335876	-1	[M+H-H2O]+	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	178.7585953
Cavinine|C08524	370.1261876	-1	[M+Na]+	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	185.1406075
Cavinine|C08524	365.1707876	-1	[M+NH4]+	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	184.3681081
Crinamine|C08525	302.1387082	-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	171.9651916
Crinamine|C08525	284.1281082	-1	[M+H-H2O]+	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	168.6242801
Crinamine|C08525	324.1207082	-1	[M+Na]+	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	175.9507917
Crinamine|C08525	319.1653082	-1	[M+NH4]+	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	175.0612025
Galanthamine|C08526	288.1594437	-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	168.4215798
Galanthamine|C08526	270.1488437	-1	[M+H-H2O]+	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	164.9243195
Galanthamine|C08526	310.1414437	-1	[M+Na]+	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	172.5988805
Galanthamine|C08526	305.1860437	-1	[M+NH4]+	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	171.6659961
Hippeastrine|C08528	316.1179728	-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	173.6615559
Hippeastrine|C08528	298.1073728	-1	[M+H-H2O]+	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	170.2938718
Hippeastrine|C08528	338.0999728	-1	[M+Na]+	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	177.6793077
Hippeastrine|C08528	333.1445728	-1	[M+NH4]+	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	176.7825203
Kalbreclasine|C08529	470.1293254	-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	205.047202
Kalbreclasine|C08529	452.1187254	-1	[M+H-H2O]+	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	202.9973427
Kalbreclasine|C08529	492.1113254	-1	[M+Na]+	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	207.456124
Kalbreclasine|C08529	487.1559254	-1	[M+NH4]+	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	206.9220185
Lycorenine|C08530	318.1700084	-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	176.4249981
Lycorenine|C08530	300.1594084	-1	[M+H-H2O]+	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	173.1472143
Lycorenine|C08530	340.1520084	-1	[M+Na]+	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	180.3335741
Lycorenine|C08530	335.1966084	-1	[M+NH4]+	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	179.4613435
Lycoricidine|C08531	292.0815872	-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	167.4649226
Lycoricidine|C08531	274.0709872	-1	[M+H-H2O]+	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	163.9316043
Lycoricidine|C08531	314.0635872	-1	[M+Na]+	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	171.6844742
Lycoricidine|C08531	309.1081872	-1	[M+NH4]+	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	170.7422347
Lycorine|C08532	288.1230582	-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	167.7266529
Lycorine|C08532	270.1124582	-1	[M+H-H2O]+	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	164.2037098
Lycorine|C08532	310.1050582	-1	[M+Na]+	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	171.9346859
Lycorine|C08532	305.1496582	-1	[M+NH4]+	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	170.9949332
Narciclasine|C08533	308.0765019	-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	170.3986872
Narciclasine|C08533	290.0659019	-1	[M+H-H2O]+	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	166.9875471
Narciclasine|C08533	330.0585019	-1	[M+Na]+	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	174.4685826
Narciclasine|C08533	325.1031019	-1	[M+NH4]+	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	173.560128
Narwedine|C08534	286.1437936	-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	166.6120602
Narwedine|C08534	268.1331936	-1	[M+H-H2O]+	QENVUHCAYXAROT-YOEHRIQHSA-N	C17H19NO3	CN1CC[C@@]23C=CC(=O)C[C@@H]2OC4=C(C=CC(=C34)C1)OC	Galanthamine-type amaryllidaceae alkaloids	163.0678575
Narwedine|C08534	308.1257936	-1	[M+Na]+	QENVUHCAYXAROT-YOEHRIQHSA-N	C17H19NO3	CN1CC[C@@]23C=CC(=O)C[C@@H]2OC4=C(C=CC(=C34)C1)OC	Galanthamine-type amaryllidaceae alkaloids	170.8467004
Narwedine|C08534	303.1703936	-1	[M+NH4]+	QENVUHCAYXAROT-YOEHRIQHSA-N	C17H19NO3	CN1CC[C@@]23C=CC(=O)C[C@@H]2OC4=C(C=CC(=C34)C1)OC	Galanthamine-type amaryllidaceae alkaloids	169.9008865
Pancratistatin|C08535	326.0870666	-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	174.1796184
Pancratistatin|C08535	308.0764666	-1	[M+H-H2O]+	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	170.9373465
Pancratistatin|C08535	348.0690666	-1	[M+Na]+	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	178.0430022
Pancratistatin|C08535	343.1136666	-1	[M+NH4]+	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	177.1811359
Pretazettine|C08536	332.1492729	-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	179.2840807
Pretazettine|C08536	314.1386729	-1	[M+H-H2O]+	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	176.1286534
Pretazettine|C08536	354.1312729	-1	[M+Na]+	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	183.0429432
Pretazettine|C08536	349.1758729	-1	[M+NH4]+	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	182.2044953
Amaranthin|C08537	727.1828771	-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	245.0958258
Amaranthin|C08537	709.1722771	-1	[M+H-H2O]+	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	244.8302319
Amaranthin|C08537	749.1648771	-1	[M+Na]+	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	245.3425932
Amaranthin|C08537	744.2094771	-1	[M+NH4]+	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	245.2943622
Betalamic acid|C08538	212.0553725	-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	145.8862814
Betalamic acid|C08538	194.0447725	-1	[M+H-H2O]+	YQDKULBMDMPFLH-FSRBREEPSA-N	C9H9NO5	C\1[C@H](NC(=C/C1=C/C=O)C(=O)O)C(=O)O	L-alpha-amino acids	141.8992763
Betalamic acid|C08538	234.0373725	-1	[M+Na]+	YQDKULBMDMPFLH-FSRBREEPSA-N	C9H9NO5	C\1[C@H](NC(=C/C1=C/C=O)C(=O)O)C(=O)O	L-alpha-amino acids	150.663315
Betalamic acid|C08538	229.0819725	-1	[M+NH4]+	YQDKULBMDMPFLH-FSRBREEPSA-N	C9H9NO5	C\1[C@H](NC(=C/C1=C/C=O)C(=O)O)C(=O)O	L-alpha-amino acids	149.5950572
Betanidin|C08539	389.0979656	-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	186.1682048
Betanidin|C08539	371.0873656	-1	[M+H-H2O]+	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	183.5702431
Betanidin|C08539	411.0799656	-1	[M+Na]+	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	189.2452416
Betanidin|C08539	406.1245656	-1	[M+NH4]+	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	188.5606206
Betanin|C08540	551.1507891	-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	218.7525028
Betanin|C08540	533.1401891	-1	[M+H-H2O]+	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	217.4089613
Betanin|C08540	573.1327891	-1	[M+Na]+	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	220.3032128
Betanin|C08540	568.1773891	-1	[M+NH4]+	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	219.9621855
Bougainvillein-r-I|C08541	713.2036126	-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	245.0042951
Bougainvillein-r-I|C08541	695.1930126	-1	[M+H-H2O]+	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	244.6872187
Bougainvillein-r-I|C08541	735.1856126	-1	[M+Na]+	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	245.3134153
Bougainvillein-r-I|C08541	730.2302126	-1	[M+NH4]+	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	245.2511761
Celosianin II|C08542	903.2302213	-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	270.4629657
Celosianin II|C08542	885.2196213	-1	[M+H-H2O]+	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	270.9863765
Celosianin II|C08542	925.2122213	-1	[M+Na]+	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	269.7626909
Celosianin II|C08542	920.2568213	-1	[M+NH4]+	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	269.9264034
Dopaxanthin|C08543	391.1136157	-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	188.7967587
Dopaxanthin|C08543	373.1030157	-1	[M+H-H2O]+	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	186.1894337
Dopaxanthin|C08543	413.0956157	-1	[M+Na]+	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	191.8849787
Dopaxanthin|C08543	408.1402157	-1	[M+NH4]+	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	191.1978602
Gomphrenin-I|C08544	551.1507891	-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	218.7835379
Gomphrenin-I|C08544	533.1401891	-1	[M+H-H2O]+	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	217.4213498
Gomphrenin-I|C08544	573.1327891	-1	[M+Na]+	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	220.3568578
Gomphrenin-I|C08544	568.1773891	-1	[M+NH4]+	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	220.0107482
Squamocin|C08545	623.488155	-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	274.9020508
Squamocin|C08545	605.477555	-1	[M+H-H2O]+	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	273.8835181
Squamocin|C08545	645.470155	-1	[M+Na]+	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	276.0830116
Squamocin|C08545	640.514755	-1	[M+NH4]+	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	275.8227491
Tiglyl tiglate|C08546	169.1223299	-1	[M+H]+	QJXVZKLQKPUDPW-XVYDYJIPSA-N	C10H16O2	C/C=C(\C)/COC(=O)/C(=C/C)/C	Fatty acid esters	139.2198591
Tiglyl tiglate|C08546	151.1117299	-1	[M+H-H2O]+	QJXVZKLQKPUDPW-XVYDYJIPSA-N	C10H16O2	C/C=C(\C)/COC(=O)/C(=C/C)/C	Fatty acid esters	135.3789542
Tiglyl tiglate|C08546	191.1043299	-1	[M+Na]+	QJXVZKLQKPUDPW-XVYDYJIPSA-N	C10H16O2	C/C=C(\C)/COC(=O)/C(=C/C)/C	Fatty acid esters	143.824287
Tiglyl tiglate|C08546	186.1489299	-1	[M+NH4]+	QJXVZKLQKPUDPW-XVYDYJIPSA-N	C10H16O2	C/C=C(\C)/COC(=O)/C(=C/C)/C	Fatty acid esters	142.7943918
Gomphrenin-V|C08547	727.1981333	-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	249.4958428
Gomphrenin-V|C08547	709.1875333	-1	[M+H-H2O]+	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	249.2208158
Gomphrenin-V|C08547	749.1801333	-1	[M+Na]+	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	249.754741
Gomphrenin-V|C08547	744.2247333	-1	[M+NH4]+	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	249.7037165
Humilixanthin|C08548	327.1187011	-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	172.0196227
Humilixanthin|C08548	309.1081011	-1	[M+H-H2O]+	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	169.1552443
Humilixanthin|C08548	349.1007011	-1	[M+Na]+	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	175.4237723
Humilixanthin|C08548	344.1453011	-1	[M+NH4]+	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	174.6652331
Indicaxanthin|C08549	309.1081364	-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	167.6144326
Indicaxanthin|C08549	291.0975364	-1	[M+H-H2O]+	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	164.3906094
Indicaxanthin|C08549	331.0901364	-1	[M+Na]+	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	171.4562881
Indicaxanthin|C08549	326.1347364	-1	[M+NH4]+	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	170.5991809
Iresinin I|C08550	871.2251359	-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	264.7361998
Iresinin I|C08550	853.2145359	-1	[M+H-H2O]+	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	265.1661118
Iresinin I|C08550	893.2071359	-1	[M+Na]+	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	264.1479572
Iresinin I|C08550	888.2517359	-1	[M+NH4]+	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	264.2866164
Lampranthin II|C08552	727.1981333	-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	249.4402467
Lampranthin II|C08552	709.1875333	-1	[M+H-H2O]+	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	249.1846051
Lampranthin II|C08552	749.1801333	-1	[M+Na]+	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	249.6757676
Lampranthin II|C08552	744.2247333	-1	[M+NH4]+	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	249.6299857
PM-Toxin A|C08553	585.4361194	-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	256.4695076
PM-Toxin A|C08553	567.4255194	-1	[M+H-H2O]+	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	255.2659206
PM-Toxin A|C08553	607.4181194	-1	[M+Na]+	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	257.8748371
PM-Toxin A|C08553	602.4627194	-1	[M+NH4]+	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	257.5641425
Miraxanthin-I|C08554	359.0907721	-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	179.4175003
Miraxanthin-I|C08554	341.0801721	-1	[M+H-H2O]+	PGXCYTPRVAQFES-DUXPYHPUSA-N	C14H18N2O7S	CS(=O)CCC(C(=O)O)N/C=C/C1=CC(=NC(C1)C(=O)O)C(=O)O	NA	176.7696363
Miraxanthin-I|C08554	381.0727721	-1	[M+Na]+	PGXCYTPRVAQFES-DUXPYHPUSA-N	C14H18N2O7S	CS(=O)CCC(C(=O)O)N/C=C/C1=CC(=NC(C1)C(=O)O)C(=O)O	NA	182.5570627
Miraxanthin-I|C08554	376.1173721	-1	[M+NH4]+	PGXCYTPRVAQFES-DUXPYHPUSA-N	C14H18N2O7S	CS(=O)CCC(C(=O)O)N/C=C/C1=CC(=NC(C1)C(=O)O)C(=O)O	NA	181.8581943
Miraxanthin-II|C08555	327.0823155	-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	171.0203612
Miraxanthin-II|C08555	309.0717155	-1	[M+H-H2O]+	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	168.0774436
Miraxanthin-II|C08555	349.0643155	-1	[M+Na]+	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	174.5199666
Miraxanthin-II|C08555	344.1089155	-1	[M+NH4]+	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	173.7399489
Miraxanthin-III|C08556	331.1288718	-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	177.5076308
Miraxanthin-III|C08556	313.1182718	-1	[M+H-H2O]+	WMBBIDQRFOUIDC-SOFGYWHQSA-N	C17H18N2O5	C1C(N=C(C=C1/C=C/NCCC2=CC=C(C=C2)O)C(=O)O)C(=O)O	NA	174.42927
Miraxanthin-III|C08556	353.1108718	-1	[M+Na]+	WMBBIDQRFOUIDC-SOFGYWHQSA-N	C17H18N2O5	C1C(N=C(C=C1/C=C/NCCC2=CC=C(C=C2)O)C(=O)O)C(=O)O	NA	181.1712706
Miraxanthin-III|C08556	348.1554718	-1	[M+NH4]+	WMBBIDQRFOUIDC-SOFGYWHQSA-N	C17H18N2O5	C1C(N=C(C=C1/C=C/NCCC2=CC=C(C=C2)O)C(=O)O)C(=O)O	NA	180.3543992
Miraxanthin-V|C08557	347.1237864	-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	180.4323179
Miraxanthin-V|C08557	329.1131864	-1	[M+H-H2O]+	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	177.4731613
Miraxanthin-V|C08557	369.1057864	-1	[M+Na]+	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	183.9501829
Miraxanthin-V|C08557	364.1503864	-1	[M+NH4]+	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	183.1661974
Tuberonic acid glucoside|C08558	389.1806327	-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	191.8491896
Tuberonic acid glucoside|C08558	371.1700327	-1	[M+H-H2O]+	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	189.33708
Tuberonic acid glucoside|C08558	411.1626327	-1	[M+Na]+	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	194.8222831
Tuberonic acid glucoside|C08558	406.2072327	-1	[M+NH4]+	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	194.1610117
Musca-aurin-I|C08559	352.0775645	-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	177.5965049
Musca-aurin-I|C08559	334.0669645	-1	[M+H-H2O]+	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	174.5630212
Musca-aurin-I|C08559	374.0595645	-1	[M+Na]+	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	181.2044194
Musca-aurin-I|C08559	369.1041645	-1	[M+NH4]+	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	180.4001991
Musca-aurin-II|C08560	421.0877948	-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	191.9422806
Musca-aurin-II|C08560	403.0771948	-1	[M+H-H2O]+	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	189.5029428
Musca-aurin-II|C08560	443.0697948	-1	[M+Na]+	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	194.8254086
Musca-aurin-II|C08560	438.1143948	-1	[M+NH4]+	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	194.1845245
Tuliposide A|C08561	279.1074677	-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	163.6501377
Tuliposide A|C08561	261.0968677	-1	[M+H-H2O]+	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	160.3646781
Tuliposide A|C08561	301.0894677	-1	[M+Na]+	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	167.5683869
Tuliposide A|C08561	296.1340677	-1	[M+NH4]+	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	166.69395
Musca-aurin-VII|C08562	349.1142844	-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	176.9019519
Musca-aurin-VII|C08562	331.1036844	-1	[M+H-H2O]+	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	174.0082808
Musca-aurin-VII|C08562	371.0962844	-1	[M+Na]+	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	180.3401745
Musca-aurin-VII|C08562	366.1408844	-1	[M+NH4]+	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	179.5741142
Muscapurpurin|C08563	419.0721448	-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	189.0672115
Muscapurpurin|C08563	401.0615448	-1	[M+H-H2O]+	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	186.6498012
Muscapurpurin|C08563	441.0541448	-1	[M+Na]+	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	191.923861
Muscapurpurin|C08563	436.0987448	-1	[M+NH4]+	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	191.2889184
Portulacaxanthin I|C08564	325.103051	-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	170.9045457
Portulacaxanthin I|C08564	307.092451	-1	[M+H-H2O]+	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	167.7957926
Portulacaxanthin I|C08564	347.085051	-1	[M+Na]+	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	174.6055695
Portulacaxanthin I|C08564	342.129651	-1	[M+NH4]+	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	173.7802438
Portulacaxanthin II|C08565	375.1187011	-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	186.1479515
Portulacaxanthin II|C08565	357.1081011	-1	[M+H-H2O]+	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	183.4286677
Portulacaxanthin II|C08565	397.1007011	-1	[M+Na]+	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	189.3729083
Portulacaxanthin II|C08565	392.1453011	-1	[M+NH4]+	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	188.6549599
Portulacaxanthin III|C08566	269.0768362	-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	158.2367393
Portulacaxanthin III|C08566	251.0662362	-1	[M+H-H2O]+	VJIMPUXYHCVBGR-CMLYIYFCSA-N	C11H12N2O6	C1[C@H](N=C(C=C1/C=C/NCC(=O)O)C(=O)O)C(=O)O	NA	154.7844289
Portulacaxanthin III|C08566	291.0588362	-1	[M+Na]+	VJIMPUXYHCVBGR-CMLYIYFCSA-N	C11H12N2O6	C1[C@H](N=C(C=C1/C=C/NCC(=O)O)C(=O)O)C(=O)O	NA	162.3591667
Portulacaxanthin III|C08566	286.1034362	-1	[M+NH4]+	VJIMPUXYHCVBGR-CMLYIYFCSA-N	C11H12N2O6	C1[C@H](N=C(C=C1/C=C/NCC(=O)O)C(=O)O)C(=O)O	NA	161.4386546
Prebetanin|C08567	631.107604	-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	227.4970871
Prebetanin|C08567	613.097004	-1	[M+H-H2O]+	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	226.6130218
Prebetanin|C08567	653.089604	-1	[M+Na]+	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	228.4903401
Prebetanin|C08567	648.134204	-1	[M+NH4]+	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	228.2746467
Vulgaxanthin-I|C08568	340.11395	-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	174.3909
Vulgaxanthin-I|C08568	322.10335	-1	[M+H-H2O]+	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	171.6096785
Vulgaxanthin-I|C08568	362.09595	-1	[M+Na]+	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	177.6933725
Vulgaxanthin-I|C08568	357.14055	-1	[M+NH4]+	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	176.9577694
Vulgaxanthin-II|C08569	341.0979656	-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	174.2827846
Vulgaxanthin-II|C08569	323.0873656	-1	[M+H-H2O]+	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	171.5001676
Vulgaxanthin-II|C08569	363.0799656	-1	[M+Na]+	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	177.5868912
Vulgaxanthin-II|C08569	358.1245656	-1	[M+NH4]+	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	176.8509263
Tuliposide B|C08570	295.1023823	-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	166.0354401
Tuliposide B|C08570	277.0917823	-1	[M+H-H2O]+	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	162.8633961
Tuliposide B|C08570	317.0843823	-1	[M+Na]+	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	169.8147948
Tuliposide B|C08570	312.1289823	-1	[M+NH4]+	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	168.9717106
gamma-Undecalactone|C08571	185.15363	-1	[M+H]+	PHXATPHONSXBIL-JTQLQIEISA-N	C11H20O2	CCCCCCC[C@H]1CCC(=O)O1	Gamma butyrolactones	146.0991764
gamma-Undecalactone|C08571	167.14303	-1	[M+H-H2O]+	PHXATPHONSXBIL-JTQLQIEISA-N	C11H20O2	CCCCCCC[C@H]1CCC(=O)O1	Gamma butyrolactones	142.0284925
gamma-Undecalactone|C08571	207.13563	-1	[M+Na]+	PHXATPHONSXBIL-JTQLQIEISA-N	C11H20O2	CCCCCCC[C@H]1CCC(=O)O1	Gamma butyrolactones	150.9809461
gamma-Undecalactone|C08571	202.18023	-1	[M+NH4]+	PHXATPHONSXBIL-JTQLQIEISA-N	C11H20O2	CCCCCCC[C@H]1CCC(=O)O1	Gamma butyrolactones	149.8888307
Uvaricin|C08572	649.5038051	-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	272.6381992
Uvaricin|C08572	631.4932051	-1	[M+H-H2O]+	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	271.7050362
Uvaricin|C08572	671.4858051	-1	[M+Na]+	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	273.7181788
Uvaricin|C08572	666.5304051	-1	[M+NH4]+	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	273.4803698
Abyssinone VI|C08573	393.2060596	-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	199.0903054
Abyssinone VI|C08573	375.1954596	-1	[M+H-H2O]+	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	196.2732288
Abyssinone VI|C08573	415.1880596	-1	[M+Na]+	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	202.4397977
Abyssinone VI|C08573	410.2326596	-1	[M+NH4]+	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	201.6932784
Apigeninidin|C08574	256.0730339	-1	[M+H]+	ZKMZBAABQFUXFE-UHFFFAOYSA-O	C15H11O4	C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2)O)O)O	7-hydroxyflavonoids	157.4230114
Apigeninidin|C08574	238.0624339	-1	[M+H-H2O]+	ZKMZBAABQFUXFE-UHFFFAOYSA-O	C15H11O4	C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2)O)O)O	7-hydroxyflavonoids	153.3712577
Apigeninidin|C08574	278.0550339	-1	[M+Na]+	ZKMZBAABQFUXFE-UHFFFAOYSA-O	C15H11O4	C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2)O)O)O	7-hydroxyflavonoids	162.276893
Apigeninidin|C08574	273.0996339	-1	[M+NH4]+	ZKMZBAABQFUXFE-UHFFFAOYSA-O	C15H11O4	C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2)O)O)O	7-hydroxyflavonoids	161.1915179
Aurantinidin|C08575	288.0628632	-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	165.3343386
Aurantinidin|C08575	270.0522632	-1	[M+H-H2O]+	VGONRPRFJVEJKB-UHFFFAOYSA-O	C15H11O6	C1=CC(=CC=C1C2=C(C=C3C(=[O+]2)C=C(C(=C3O)O)O)O)O	7-hydroxyflavonoids	161.5690099
Aurantinidin|C08575	310.0448632	-1	[M+Na]+	VGONRPRFJVEJKB-UHFFFAOYSA-O	C15H11O6	C1=CC(=CC=C1C2=C(C=C3C(=[O+]2)C=C(C(=C3O)O)O)O)O	7-hydroxyflavonoids	169.837126
Aurantinidin|C08575	305.0894632	-1	[M+NH4]+	VGONRPRFJVEJKB-UHFFFAOYSA-O	C15H11O6	C1=CC(=CC=C1C2=C(C=C3C(=[O+]2)C=C(C(=C3O)O)O)O)O	7-hydroxyflavonoids	168.831035
Aureusidin|C08576	287.0550381	-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	165.7825312
Aureusidin|C08576	269.0444381	-1	[M+H-H2O]+	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	162.0035547
Aureusidin|C08576	309.0370381	-1	[M+Na]+	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	170.3019119
Aureusidin|C08576	304.0816381	-1	[M+NH4]+	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	169.2920869
Bracteatin|C08577	303.0499527	-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	169.1469825
Bracteatin|C08577	285.0393527	-1	[M+H-H2O]+	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	165.4945585
Bracteatin|C08577	325.0319527	-1	[M+Na]+	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	173.5113187
Bracteatin|C08577	320.0765527	-1	[M+NH4]+	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	172.5364979
Butein|C08578	273.0757736	-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	163.2098716
Butein|C08578	255.0651736	-1	[M+H-H2O]+	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	159.3324801
Butein|C08578	295.0577736	-1	[M+Na]+	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	167.8498278
Butein|C08578	290.1023736	-1	[M+NH4]+	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	166.8127803
Antheraxanthin|C08579	585.4302461	-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	263.5455751
Antheraxanthin|C08579	567.4196461	-1	[M+H-H2O]+	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	261.9504631
Antheraxanthin|C08579	607.4122461	-1	[M+Na]+	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	265.437949
Antheraxanthin|C08579	602.4568461	-1	[M+NH4]+	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	265.0165881
Astaxanthin|C08580	597.3938606	-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	260.5813724
Astaxanthin|C08580	579.3832606	-1	[M+H-H2O]+	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	258.9304243
Astaxanthin|C08580	619.3758606	-1	[M+Na]+	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	262.5379855
Astaxanthin|C08580	614.4204606	-1	[M+NH4]+	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	262.1025179
Azafrin|C08581	427.28431	-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	211.9073759
Azafrin|C08581	409.27371	-1	[M+H-H2O]+	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	209.5887344
Azafrin|C08581	449.26631	-1	[M+Na]+	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	214.6608209
Azafrin|C08581	444.31091	-1	[M+NH4]+	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	214.0474773
Bixin|C08582	395.2217097	-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	206.4822286
Bixin|C08582	377.2111097	-1	[M+H-H2O]+	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	203.7898869
Bixin|C08582	417.2037097	-1	[M+Na]+	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	209.6889906
Bixin|C08582	412.2483097	-1	[M+NH4]+	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	208.9737324
Canthaxanthin|C08583	565.4040313	-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	251.9642672
Canthaxanthin|C08583	547.3934313	-1	[M+H-H2O]+	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	250.1871758
Canthaxanthin|C08583	587.3860313	-1	[M+Na]+	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	254.07875
Canthaxanthin|C08583	582.4306313	-1	[M+NH4]+	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	253.6073232
Capsanthin|C08584	585.4302461	-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	262.357014
Capsanthin|C08584	567.4196461	-1	[M+H-H2O]+	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	260.740888
Capsanthin|C08584	607.4122461	-1	[M+Na]+	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	264.2744414
Capsanthin|C08584	602.4568461	-1	[M+NH4]+	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	263.8474899
Capsorubin|C08585	601.4251607	-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	264.6017766
Capsorubin|C08585	583.4145607	-1	[M+H-H2O]+	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	263.0593783
Capsorubin|C08585	623.4071607	-1	[M+Na]+	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	266.4287511
Capsorubin|C08585	618.4517607	-1	[M+NH4]+	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	266.0222331
delta-Carotene|C08586	537.4455022	-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	243.2540382
delta-Carotene|C08586	519.4349022	-1	[M+H-H2O]+	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	241.5992503
delta-Carotene|C08586	559.4275022	-1	[M+Na]+	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	245.2292366
delta-Carotene|C08586	554.4721022	-1	[M+NH4]+	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	244.7882512
beta-Carotene 5,6-epoxide|C08587	553.4404169	-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	256.8043213
beta-Carotene 5,6-epoxide|C08587	535.4298169	-1	[M+H-H2O]+	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	255.0787591
beta-Carotene 5,6-epoxide|C08587	575.4224169	-1	[M+Na]+	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	258.8587147
beta-Carotene 5,6-epoxide|C08587	570.4670169	-1	[M+NH4]+	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	258.400565
Crocetin|C08588	329.1747594	-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	185.870247
Crocetin|C08588	311.1641594	-1	[M+H-H2O]+	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	182.7758676
Crocetin|C08588	351.1567594	-1	[M+Na]+	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	189.5620794
Crocetin|C08588	346.2013594	-1	[M+NH4]+	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	188.7380231
Crocin|C08589	977.3860534	-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	294.2130284
Crocin|C08589	959.3754534	-1	[M+H-H2O]+	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	294.5639002
Crocin|C08589	999.3680534	-1	[M+Na]+	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	293.7347952
Crocin|C08589	994.4126534	-1	[M+NH4]+	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	293.8473599
Zeinoxanthin|C08590	553.4404169	-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	254.2811532
Zeinoxanthin|C08590	535.4298169	-1	[M+H-H2O]+	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	252.5263349
Zeinoxanthin|C08590	575.4224169	-1	[M+Na]+	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	256.3710573
Zeinoxanthin|C08590	570.4670169	-1	[M+NH4]+	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	255.904922
beta-Cryptoxanthin|C08591	553.4404169	-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	255.5737765
beta-Cryptoxanthin|C08591	535.4298169	-1	[M+H-H2O]+	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	253.824045
beta-Cryptoxanthin|C08591	575.4224169	-1	[M+Na]+	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	257.6566063
beta-Cryptoxanthin|C08591	570.4670169	-1	[M+NH4]+	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	257.1921484
Echinenone|C08592	551.4247668	-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	251.6462126
Echinenone|C08592	533.4141668	-1	[M+H-H2O]+	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	249.8517213
Echinenone|C08592	573.4067668	-1	[M+Na]+	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	253.7835984
Echinenone|C08592	568.4513668	-1	[M+NH4]+	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	253.3068499
Eschscholtzxanthin|C08593	567.4196814	-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	257.6274846
Eschscholtzxanthin|C08593	549.4090814	-1	[M+H-H2O]+	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	255.8748483
Eschscholtzxanthin|C08593	589.4016814	-1	[M+Na]+	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	259.7120976
Eschscholtzxanthin|C08593	584.4462814	-1	[M+NH4]+	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	259.2474061
Flavoxanthin|C08594	585.4302461	-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	262.0024299
Flavoxanthin|C08594	567.4196461	-1	[M+H-H2O]+	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	260.392455
Flavoxanthin|C08594	607.4122461	-1	[M+Na]+	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	263.9113891
Flavoxanthin|C08594	602.4568461	-1	[M+NH4]+	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	263.4864385
Capensinidin|C08595	346.104728	-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	180.1460821
Capensinidin|C08595	328.094128	-1	[M+H-H2O]+	GYLVPQXQQPMCKK-UHFFFAOYSA-O	C18H17O7	COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC)O	5-O-methylated flavonoids	176.8248303
Capensinidin|C08595	368.086728	-1	[M+Na]+	GYLVPQXQQPMCKK-UHFFFAOYSA-O	C18H17O7	COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC)O	5-O-methylated flavonoids	184.1060116
Capensinidin|C08595	363.131328	-1	[M+NH4]+	GYLVPQXQQPMCKK-UHFFFAOYSA-O	C18H17O7	COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC)O	5-O-methylated flavonoids	183.2223662
Fucoxanthin|C08596	659.43064	-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	276.8312098
Fucoxanthin|C08596	641.42004	-1	[M+H-H2O]+	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	275.5407924
Fucoxanthin|C08596	681.41264	-1	[M+Na]+	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	278.3540243
Fucoxanthin|C08596	676.45724	-1	[M+NH4]+	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	278.0157424
Helenien|C08597	1045.894663	-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	350.8267837
Helenien|C08597	1027.884063	-1	[M+H-H2O]+	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	351.1549402
Helenien|C08597	1067.876663	-1	[M+Na]+	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	350.3985393
Helenien|C08597	1062.921263	-1	[M+NH4]+	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	350.4977137
Carthamone|C08598	449.1078616	-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	204.0389869
Carthamone|C08598	431.0972616	-1	[M+H-H2O]+	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	201.6471641
Carthamone|C08598	471.0898616	-1	[M+Na]+	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	206.8640758
Carthamone|C08598	466.1344616	-1	[M+NH4]+	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	206.236277
Lactucaxanthin|C08599	569.4353315	-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	259.1946902
Lactucaxanthin|C08599	551.4247315	-1	[M+H-H2O]+	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	257.4701843
Lactucaxanthin|C08599	591.4173315	-1	[M+Na]+	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	261.2452601
Lactucaxanthin|C08599	586.4619315	-1	[M+NH4]+	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	260.7882144
Silandrin|C08600	467.1336825	-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	210.8463957
Silandrin|C08600	449.1230825	-1	[M+H-H2O]+	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	208.6206167
Silandrin|C08600	489.1156825	-1	[M+Na]+	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	213.4701824
Silandrin|C08600	484.1602825	-1	[M+NH4]+	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	212.8876286
Lutein|C08601	569.4353315	-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	259.283646
Lutein|C08601	551.4247315	-1	[M+H-H2O]+	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	257.5783386
Lutein|C08601	591.4173315	-1	[M+Na]+	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	261.3107634
Lutein|C08601	586.4619315	-1	[M+NH4]+	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	260.8590062
Lutein 5,6-epoxide|C08602	585.4302461	-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	263.6656886
Lutein 5,6-epoxide|C08602	567.4196461	-1	[M+H-H2O]+	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	262.0496905
Lutein 5,6-epoxide|C08602	607.4122461	-1	[M+Na]+	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	265.5834913
Lutein 5,6-epoxide|C08602	602.4568461	-1	[M+NH4]+	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	265.1564044
Lycoxanthin|C08603	553.4404169	-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	242.4494333
Lycoxanthin|C08603	535.4298169	-1	[M+H-H2O]+	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	240.7829348
Lycoxanthin|C08603	575.4224169	-1	[M+Na]+	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	244.4389247
Lycoxanthin|C08603	570.4670169	-1	[M+NH4]+	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	243.9947168
Chrysanthemin|C08604	450.1156867	-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	203.2609998
Chrysanthemin|C08604	432.1050867	-1	[M+H-H2O]+	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	200.8447721
Chrysanthemin|C08604	472.0976867	-1	[M+Na]+	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	206.1160808
Chrysanthemin|C08604	467.1422867	-1	[M+NH4]+	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	205.4815015
Citroxanthin|C08605	553.4404169	-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	255.0135514
Citroxanthin|C08605	535.4298169	-1	[M+H-H2O]+	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	253.287966
Citroxanthin|C08605	575.4224169	-1	[M+Na]+	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	257.0665269
Citroxanthin|C08605	570.4670169	-1	[M+NH4]+	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	256.6088352
Neoxanthin|C08606	601.4251607	-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	266.2327326
Neoxanthin|C08606	583.4145607	-1	[M+H-H2O]+	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	264.6970811
Neoxanthin|C08606	623.4071607	-1	[M+Na]+	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	268.0525155
Neoxanthin|C08606	618.4517607	-1	[M+NH4]+	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	267.6475188
Neurosporaxanthin|C08607	499.3570811	-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	234.4273566
Neurosporaxanthin|C08607	481.3464811	-1	[M+H-H2O]+	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	232.4887973
Neurosporaxanthin|C08607	521.3390811	-1	[M+Na]+	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	236.7323179
Neurosporaxanthin|C08607	516.3836811	-1	[M+NH4]+	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	236.2185885
Norbixin|C08608	381.2060596	-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	202.2433505
Norbixin|C08608	363.1954596	-1	[M+H-H2O]+	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	199.433553
Norbixin|C08608	403.1880596	-1	[M+Na]+	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	205.5919261
Norbixin|C08608	398.2326596	-1	[M+NH4]+	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	204.84485
Physalien|C08609	1045.894663	-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	350.8851622
Physalien|C08609	1027.884063	-1	[M+H-H2O]+	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	351.215056
Physalien|C08609	1067.876663	-1	[M+Na]+	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	350.4549801
Physalien|C08609	1062.921263	-1	[M+NH4]+	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	350.5545739
Rhodoxanthin|C08610	563.3883812	-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	253.3267488
Rhodoxanthin|C08610	545.3777812	-1	[M+H-H2O]+	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	251.5164248
Rhodoxanthin|C08610	585.3703812	-1	[M+Na]+	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	255.4816688
Rhodoxanthin|C08610	580.4149812	-1	[M+NH4]+	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	255.0011389
Rubixanthin|C08611	553.4404169	-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	249.8062837
Rubixanthin|C08611	535.4298169	-1	[M+H-H2O]+	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	248.188343
Rubixanthin|C08611	575.4224169	-1	[M+Na]+	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	251.7334871
Rubixanthin|C08611	570.4670169	-1	[M+NH4]+	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	251.3036092
Cyanidin 3-O-(6''-glucosyl-2''-xylosylgalactoside)|C08612	744.210769	-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	250.9951431
Cyanidin 3-O-(6''-glucosyl-2''-xylosylgalactoside)|C08612	726.200169	-1	[M+H-H2O]+	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	250.5808666
Cyanidin 3-O-(6''-glucosyl-2''-xylosylgalactoside)|C08612	766.192769	-1	[M+Na]+	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	251.4230246
Cyanidin 3-O-(6''-glucosyl-2''-xylosylgalactoside)|C08612	761.237369	-1	[M+NH4]+	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	251.334001
Torulene|C08613	535.4298522	-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	244.010808
Torulene|C08613	517.4192522	-1	[M+H-H2O]+	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	242.2941502
Torulene|C08613	557.4118522	-1	[M+Na]+	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	246.0599248
Torulene|C08613	552.4564522	-1	[M+NH4]+	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	245.6024298
Violaxanthin|C08614	601.4251607	-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	266.8455684
Violaxanthin|C08614	583.4145607	-1	[M+H-H2O]+	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	265.337797
Violaxanthin|C08614	623.4071607	-1	[M+Na]+	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	268.6315461
Violaxanthin|C08614	618.4517607	-1	[M+NH4]+	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	268.2341483
alpha-Amyrin|C08615	427.3934666	-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	213.6610685
alpha-Amyrin|C08615	409.3828666	-1	[M+H-H2O]+	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	211.8140327
alpha-Amyrin|C08615	449.3754666	-1	[M+Na]+	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	215.8459058
alpha-Amyrin|C08615	444.4200666	-1	[M+NH4]+	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	215.3600643
beta-Amyrin|C08616	427.3934666	-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	217.5571317
beta-Amyrin|C08616	409.3828666	-1	[M+H-H2O]+	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	215.7756164
beta-Amyrin|C08616	449.3754666	-1	[M+Na]+	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	219.6649499
beta-Amyrin|C08616	444.4200666	-1	[M+NH4]+	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	219.1961869
Asiatic acid|C08617	489.357475	-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	217.0877266
Asiatic acid|C08617	471.346875	-1	[M+H-H2O]+	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	215.5243564
Asiatic acid|C08617	511.339475	-1	[M+Na]+	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	218.9213989
Asiatic acid|C08617	506.384075	-1	[M+NH4]+	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	218.5151859
Betulin|C08618	443.3883812	-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	213.3689329
Betulin|C08618	425.3777812	-1	[M+H-H2O]+	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	211.6414321
Betulin|C08618	465.3703812	-1	[M+Na]+	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	215.4060331
Betulin|C08618	460.4149812	-1	[M+NH4]+	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	214.9536695
Betulinic acid|C08619	457.3676458	-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	214.7723342
Betulinic acid|C08619	439.3570458	-1	[M+H-H2O]+	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	213.092236
Betulinic acid|C08619	479.3496458	-1	[M+Na]+	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	216.7500289
Betulinic acid|C08619	474.3942458	-1	[M+NH4]+	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	216.311204
Cyanidin 3-O-rutinoside|C08620	596.1735955	-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	230.7547408
Cyanidin 3-O-rutinoside|C08620	578.1629955	-1	[M+H-H2O]+	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	229.4706178
Cyanidin 3-O-rutinoside|C08620	618.1555955	-1	[M+Na]+	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	232.2344583
Cyanidin 3-O-rutinoside|C08620	613.2001955	-1	[M+NH4]+	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	231.9092844
Dammarenediol-I|C08621	445.4040313	-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	217.4006949
Dammarenediol-I|C08621	427.3934313	-1	[M+H-H2O]+	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	215.673221
Dammarenediol-I|C08621	467.3860313	-1	[M+Na]+	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	219.4403353
Dammarenediol-I|C08621	462.4306313	-1	[M+NH4]+	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	218.9871522
Dipterocarpol|C08622	443.3883812	-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	216.0886446
Dipterocarpol|C08622	425.3777812	-1	[M+H-H2O]+	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	214.3123687
Dipterocarpol|C08622	465.3703812	-1	[M+Na]+	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	218.1875346
Dipterocarpol|C08622	460.4149812	-1	[M+NH4]+	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	217.721026
alpha-Elemolic acid|C08623	457.3676458	-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	216.6276838
alpha-Elemolic acid|C08623	439.3570458	-1	[M+H-H2O]+	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	214.8966202
alpha-Elemolic acid|C08623	479.3496458	-1	[M+Na]+	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	218.6676617
alpha-Elemolic acid|C08623	474.3942458	-1	[M+NH4]+	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	218.2147895
Fernene|C08625	411.398552	-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	211.6664194
Fernene|C08625	393.387952	-1	[M+H-H2O]+	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	209.7358293
Fernene|C08625	433.380552	-1	[M+Na]+	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	213.9547804
Fernene|C08625	428.425152	-1	[M+NH4]+	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	213.4454559
Friedelin|C08626	427.3934666	-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	217.6429914
Friedelin|C08626	409.3828666	-1	[M+H-H2O]+	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	215.875674
Friedelin|C08626	449.3754666	-1	[M+Na]+	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	219.7345752
Friedelin|C08626	444.4200666	-1	[M+NH4]+	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	219.2693668
Hopane-29-acetate|C08627	471.4196814	-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	224.4311259
Hopane-29-acetate|C08627	453.4090814	-1	[M+H-H2O]+	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	222.9208296
Hopane-29-acetate|C08627	493.4016814	-1	[M+Na]+	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	226.2100262
Hopane-29-acetate|C08627	488.4462814	-1	[M+NH4]+	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	225.8152017
Lupeol|C08628	427.3934666	-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	214.2957533
Lupeol|C08628	409.3828666	-1	[M+H-H2O]+	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	212.4890102
Lupeol|C08628	449.3754666	-1	[M+Na]+	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	216.4310597
Lupeol|C08628	444.4200666	-1	[M+NH4]+	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	215.956417
Cyanidin 3,5,3'-tri-O-glucoside|C08629	774.2213337	-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	255.5484373
Cyanidin 3,5,3'-tri-O-glucoside|C08629	756.2107337	-1	[M+H-H2O]+	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	255.3409109
Cyanidin 3,5,3'-tri-O-glucoside|C08629	796.2033337	-1	[M+Na]+	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	255.7268791
Cyanidin 3,5,3'-tri-O-glucoside|C08629	791.2479337	-1	[M+NH4]+	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	255.6938036
Lupeol acetate|C08630	469.4040313	-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	224.6900741
Lupeol acetate|C08630	451.3934313	-1	[M+H-H2O]+	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	223.1463505
Lupeol acetate|C08630	491.3860313	-1	[M+Na]+	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	226.5074598
Lupeol acetate|C08630	486.4306313	-1	[M+NH4]+	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	226.1041819
Messagenin|C08631	445.3676458	-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	210.7647078
Messagenin|C08631	427.3570458	-1	[M+H-H2O]+	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	209.0269826
Messagenin|C08631	467.3496458	-1	[M+Na]+	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	212.8114704
Messagenin|C08631	462.3942458	-1	[M+NH4]+	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	212.3571986
Papyriferic acid|C08632	605.4048192	-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	241.5655388
Papyriferic acid|C08632	587.3942192	-1	[M+H-H2O]+	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	240.6439383
Papyriferic acid|C08632	627.3868192	-1	[M+Na]+	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	242.6281356
Papyriferic acid|C08632	622.4314192	-1	[M+NH4]+	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	242.3945585
Pristimerin|C08633	465.2999601	-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	215.9488245
Pristimerin|C08633	447.2893601	-1	[M+H-H2O]+	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	214.115151
Pristimerin|C08633	487.2819601	-1	[M+Na]+	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	218.1130009
Pristimerin|C08633	482.3265601	-1	[M+NH4]+	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	217.6322318
Sapelin A|C08634	475.3782105	-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	218.5894761
Sapelin A|C08634	457.3676105	-1	[M+H-H2O]+	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	216.9357162
Sapelin A|C08634	497.3602105	-1	[M+Na]+	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	220.5344615
Sapelin A|C08634	492.4048105	-1	[M+NH4]+	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	220.1030626
Taccalonolide A|C08635	703.2960565	-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	246.0289821
Taccalonolide A|C08635	685.2854565	-1	[M+H-H2O]+	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	245.5924226
Taccalonolide A|C08635	725.2780565	-1	[M+Na]+	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	246.4890256
Taccalonolide A|C08635	720.3226565	-1	[M+NH4]+	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	246.3922787
Taraxasterol|C08636	427.3934666	-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	214.3052734
Taraxasterol|C08636	409.3828666	-1	[M+H-H2O]+	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	212.4835575
Taraxasterol|C08636	449.3754666	-1	[M+Na]+	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	216.4592366
Taraxasterol|C08636	444.4200666	-1	[M+NH4]+	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	215.9803518
Taraxerol|C08637	427.3934666	-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	217.7998094
Taraxerol|C08637	409.3828666	-1	[M+H-H2O]+	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	216.0156868
Taraxerol|C08637	449.3754666	-1	[M+Na]+	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	219.9107275
Taraxerol|C08637	444.4200666	-1	[M+NH4]+	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	219.4412737
Tingenone|C08638	421.2737453	-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	205.3547994
Tingenone|C08638	403.2631453	-1	[M+H-H2O]+	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	203.172403
Tingenone|C08638	443.2557453	-1	[M+Na]+	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	207.9393961
Tingenone|C08638	438.3003453	-1	[M+NH4]+	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	207.3643593
Cyanin|C08639	612.1685102	-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	232.573598
Cyanin|C08639	594.1579102	-1	[M+H-H2O]+	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	231.3675804
Cyanin|C08639	634.1505102	-1	[M+Na]+	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	233.9583065
Cyanin|C08639	629.1951102	-1	[M+NH4]+	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	233.6545175
Delphinidin 3,3',5'-tri-O-glucoside|C08640	790.2162483	-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	257.2373803
Delphinidin 3,3',5'-tri-O-glucoside|C08640	772.2056483	-1	[M+H-H2O]+	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	257.0522763
Delphinidin 3,3',5'-tri-O-glucoside|C08640	812.1982483	-1	[M+Na]+	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	257.3888666
Delphinidin 3,3',5'-tri-O-glucoside|C08640	807.2428483	-1	[M+NH4]+	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	257.3618271
Gentiodelphin|C08641	1114.279636	-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	293.7723462
Gentiodelphin|C08641	1096.269036	-1	[M+H-H2O]+	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	294.7602712
Gentiodelphin|C08641	1136.261636	-1	[M+Na]+	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	292.5247024
Gentiodelphin|C08641	1131.306236	-1	[M+NH4]+	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	292.8099237
Hirsutidin|C08643	346.104728	-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	179.7358742
Hirsutidin|C08643	328.094128	-1	[M+H-H2O]+	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	176.4022651
Hirsutidin|C08643	368.086728	-1	[M+Na]+	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	183.710873
Hirsutidin|C08643	363.131328	-1	[M+NH4]+	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	182.8238319
Hispidol|C08644	255.0652089	-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	158.582486
Hispidol|C08644	237.0546089	-1	[M+H-H2O]+	KEZLDSPIRVZOKZ-AUWJEWJLSA-N	C15H10O4	C1=CC(=CC=C1/C=C\2/C(=O)C3=C(O2)C=C(C=C3)O)O	Aurone flavonoids	154.5407217
Hispidol|C08644	277.0472089	-1	[M+Na]+	KEZLDSPIRVZOKZ-AUWJEWJLSA-N	C15H10O4	C1=CC(=CC=C1/C=C\2/C(=O)C3=C(O2)C=C(C=C3)O)O	Aurone flavonoids	163.4240678
Hispidol|C08644	272.0918089	-1	[M+NH4]+	KEZLDSPIRVZOKZ-AUWJEWJLSA-N	C15H10O4	C1=CC(=CC=C1/C=C\2/C(=O)C3=C(O2)C=C(C=C3)O)O	Aurone flavonoids	162.3414758
6-Hydroxycyanidin|C08646	304.0577778	-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	168.7154972
6-Hydroxycyanidin|C08646	286.0471778	-1	[M+H-H2O]+	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	165.0770379
6-Hydroxycyanidin|C08646	326.0397778	-1	[M+Na]+	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	173.0628589
6-Hydroxycyanidin|C08646	321.0843778	-1	[M+NH4]+	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	172.0918576
Isobavachalcone|C08648	325.1434593	-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	180.2898397
Isobavachalcone|C08648	307.1328593	-1	[M+H-H2O]+	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	176.8522011
Isobavachalcone|C08648	347.1254593	-1	[M+Na]+	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	184.3932383
Isobavachalcone|C08648	342.1700593	-1	[M+NH4]+	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	183.4771183
Isobutrin|C08649	597.1814206	-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	231.8377183
Isobutrin|C08649	579.1708206	-1	[M+H-H2O]+	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	230.6302015
Isobutrin|C08649	619.1634206	-1	[M+Na]+	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	233.2241778
Isobutrin|C08649	614.2080206	-1	[M+NH4]+	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	232.9200026
Isoliquiritigenin|C08650	257.080859	-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	159.4670079
Isoliquiritigenin|C08650	239.070259	-1	[M+H-H2O]+	DXDRHHKMWQZJHT-FPYGCLRLSA-N	C15H12O4	C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2)O)O)O	2'-Hydroxychalcones	155.4578095
Isoliquiritigenin|C08650	279.062859	-1	[M+Na]+	DXDRHHKMWQZJHT-FPYGCLRLSA-N	C15H12O4	C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2)O)O)O	2'-Hydroxychalcones	164.2685973
Isoliquiritigenin|C08650	274.107459	-1	[M+NH4]+	DXDRHHKMWQZJHT-FPYGCLRLSA-N	C15H12O4	C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2)O)O)O	2'-Hydroxychalcones	163.1950435
Leptosidin|C08651	301.0706882	-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	169.5277366
Leptosidin|C08651	283.0600882	-1	[M+H-H2O]+	PFRGTMTYWMVLMU-QPEQYQDCSA-N	C16H12O6	COC1=C(C=CC2=C1O/C(=C\C3=CC(=C(C=C3)O)O)/C2=O)O	Aurone flavonoids	165.8478089
Leptosidin|C08651	323.0526882	-1	[M+Na]+	PFRGTMTYWMVLMU-QPEQYQDCSA-N	C16H12O6	COC1=C(C=CC2=C1O/C(=C\C3=CC(=C(C=C3)O)O)/C2=O)O	Aurone flavonoids	173.9258378
Leptosidin|C08651	318.0972882	-1	[M+NH4]+	PFRGTMTYWMVLMU-QPEQYQDCSA-N	C16H12O6	COC1=C(C=CC2=C1O/C(=C\C3=CC(=C(C=C3)O)O)/C2=O)O	Aurone flavonoids	172.9433871
Luteolinidin|C08652	272.0679485	-1	[M+H]+	GDNIGMNXEKGFIP-UHFFFAOYSA-O	C15H11O5	C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2)O)O)O)O	7-hydroxyflavonoids	161.1367311
Luteolinidin|C08652	254.0573485	-1	[M+H-H2O]+	GDNIGMNXEKGFIP-UHFFFAOYSA-O	C15H11O5	C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2)O)O)O)O	7-hydroxyflavonoids	157.2171665
Luteolinidin|C08652	294.0499485	-1	[M+Na]+	GDNIGMNXEKGFIP-UHFFFAOYSA-O	C15H11O5	C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2)O)O)O)O	7-hydroxyflavonoids	165.8284749
Luteolinidin|C08652	289.0945485	-1	[M+NH4]+	GDNIGMNXEKGFIP-UHFFFAOYSA-O	C15H11O5	C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2)O)O)O)O	7-hydroxyflavonoids	164.7797235
Malonylawobanin|C08653	860.2005982	-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	265.8355536
Malonylawobanin|C08653	842.1899982	-1	[M+H-H2O]+	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	266.0344123
Malonylawobanin|C08653	882.1825982	-1	[M+Na]+	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	265.5259479
Malonylawobanin|C08653	877.2271982	-1	[M+NH4]+	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	265.602121
Acetylbrowniine|C08654	510.3061677	-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	217.1555117
Acetylbrowniine|C08654	492.2955677	-1	[M+H-H2O]+	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	215.7008852
Acetylbrowniine|C08654	532.2881677	-1	[M+Na]+	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	218.8487306
Acetylbrowniine|C08654	527.3327677	-1	[M+NH4]+	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	218.4749176
Aconifine|C08655	662.3171263	-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	242.9926194
Aconifine|C08655	644.3065263	-1	[M+H-H2O]+	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	242.3335316
Aconifine|C08655	684.2991263	-1	[M+Na]+	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	243.7228728
Aconifine|C08655	679.3437263	-1	[M+NH4]+	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	243.5653516
Ajaconine|C08656	360.2533442	-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	189.366207
Ajaconine|C08656	342.2427442	-1	[M+H-H2O]+	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	186.8778239
Ajaconine|C08656	382.2353442	-1	[M+Na]+	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	192.3149171
Ajaconine|C08656	377.2799442	-1	[M+NH4]+	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	191.6587048
Anhwiedelphinine|C08657	653.306896	-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	243.5379521
Anhwiedelphinine|C08657	635.296296	-1	[M+H-H2O]+	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	242.9264234
Anhwiedelphinine|C08657	675.288896	-1	[M+Na]+	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	244.2098057
Anhwiedelphinine|C08657	670.333496	-1	[M+NH4]+	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	244.0654831
Anopterine|C08658	542.3112531	-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	224.6030702
Anopterine|C08658	524.3006531	-1	[M+H-H2O]+	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	223.3972885
Anopterine|C08658	564.2932531	-1	[M+Na]+	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	225.9960197
Anopterine|C08658	559.3378531	-1	[M+NH4]+	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	225.6895595
Inuline|C08659	587.3327168	-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	234.0114227
Inuline|C08659	569.3221168	-1	[M+H-H2O]+	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	233.0201793
Inuline|C08659	609.3147168	-1	[M+Na]+	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	235.1432593
Inuline|C08659	604.3593168	-1	[M+NH4]+	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	234.895585
Atisine|C08660	344.2584296	-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	185.3884558
Atisine|C08660	326.2478296	-1	[M+H-H2O]+	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	182.710279
Atisine|C08660	366.2404296	-1	[M+Na]+	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	188.5694025
Atisine|C08660	361.2850296	-1	[M+NH4]+	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	187.8607851
Avadharidine|C08661	686.3647452	-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	249.1905416
Avadharidine|C08661	668.3541452	-1	[M+H-H2O]+	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	248.7957746
Avadharidine|C08661	708.3467452	-1	[M+Na]+	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	249.6024865
Avadharidine|C08661	703.3913452	-1	[M+NH4]+	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	249.516304
Barbinine|C08662	667.322546	-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	245.1661454
Barbinine|C08662	649.311946	-1	[M+H-H2O]+	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	244.6095373
Barbinine|C08662	689.304546	-1	[M+Na]+	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	245.77372
Barbinine|C08662	684.349146	-1	[M+NH4]+	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	245.6436226
Beiwutine|C08663	648.3014762	-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	240.4154342
Beiwutine|C08663	630.2908762	-1	[M+H-H2O]+	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	239.7009494
Beiwutine|C08663	670.2834762	-1	[M+Na]+	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	241.2113312
Beiwutine|C08663	665.3280762	-1	[M+NH4]+	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	241.0392022
Bikhaconitine|C08664	674.3535119	-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	247.1594276
Bikhaconitine|C08664	656.3429119	-1	[M+H-H2O]+	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	246.5406155
Bikhaconitine|C08664	696.3355119	-1	[M+Na]+	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	247.8461596
Bikhaconitine|C08664	691.3801119	-1	[M+NH4]+	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	247.6979087
Browniine|C08665	468.295603	-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	210.7303638
Browniine|C08665	450.285003	-1	[M+H-H2O]+	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	209.0066015
Browniine|C08665	490.277603	-1	[M+Na]+	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	212.7494004
Browniine|C08665	485.322203	-1	[M+NH4]+	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	212.3024016
Cammaconine|C08666	408.2744736	-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	199.1312276
Cammaconine|C08666	390.2638736	-1	[M+H-H2O]+	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	197.0127411
Cammaconine|C08666	430.2564736	-1	[M+Na]+	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	201.6289174
Cammaconine|C08666	425.3010736	-1	[M+NH4]+	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	201.0743258
Cardiopetalidine|C08667	364.2482588	-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	188.6503029
Cardiopetalidine|C08667	346.2376588	-1	[M+H-H2O]+	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	186.187501
Cardiopetalidine|C08667	386.2302588	-1	[M+Na]+	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	191.5673179
Cardiopetalidine|C08667	381.2748588	-1	[M+NH4]+	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	190.9182953
Septentriodine|C08668	701.3644109	-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	252.0030124
Septentriodine|C08668	683.3538109	-1	[M+H-H2O]+	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	251.6543617
Septentriodine|C08668	723.3464109	-1	[M+Na]+	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	252.3609971
Septentriodine|C08668	718.3910109	-1	[M+NH4]+	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	252.2867548
Cassaidine|C08669	408.3108591	-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	202.2838036
Cassaidine|C08669	390.3002591	-1	[M+H-H2O]+	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	200.1956692
Cassaidine|C08669	430.2928591	-1	[M+Na]+	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	204.7481603
Cassaidine|C08669	425.3374591	-1	[M+NH4]+	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	204.2007261
Cassaine|C08670	406.295209	-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	200.6397003
Cassaine|C08670	388.284609	-1	[M+H-H2O]+	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	198.5052714
Cassaine|C08670	428.277209	-1	[M+Na]+	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	203.1603612
Cassaine|C08670	423.321809	-1	[M+NH4]+	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	202.6002544
Condelphine|C08671	450.2850383	-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	206.8763037
Condelphine|C08671	432.2744383	-1	[M+H-H2O]+	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	205.0758434
Condelphine|C08671	472.2670383	-1	[M+Na]+	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	208.9879469
Condelphine|C08671	467.3116383	-1	[M+NH4]+	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	208.5201707
Cuauchichicine|C08672	344.2584296	-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	184.1182209
Cuauchichicine|C08672	326.2478296	-1	[M+H-H2O]+	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	181.4351715
Cuauchichicine|C08672	366.2404296	-1	[M+Na]+	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	187.3053612
Cuauchichicine|C08672	361.2850296	-1	[M+NH4]+	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	186.595324
14-Deacetylnudicauline|C08673	669.3381961	-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	246.2696168
14-Deacetylnudicauline|C08673	651.3275961	-1	[M+H-H2O]+	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	245.743849
14-Deacetylnudicauline|C08673	691.3201961	-1	[M+Na]+	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	246.8399441
14-Deacetylnudicauline|C08673	686.3647961	-1	[M+NH4]+	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	246.718205
Delavaine A|C08674	715.380061	-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	255.5096924
Delavaine A|C08674	697.369461	-1	[M+H-H2O]+	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	255.188153
Delavaine A|C08674	737.362061	-1	[M+Na]+	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	255.8367661
Delavaine A|C08674	732.406661	-1	[M+NH4]+	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	255.7692825
Delcorine|C08675	480.295603	-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	212.287141
Delcorine|C08675	462.285003	-1	[M+H-H2O]+	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	210.6174906
Delcorine|C08675	502.277603	-1	[M+Na]+	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	214.2411994
Delcorine|C08675	497.322203	-1	[M+NH4]+	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	213.8087447
Delcosine|C08676	454.2799529	-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	207.8798993
Delcosine|C08676	436.2693529	-1	[M+H-H2O]+	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	206.0656506
Delcosine|C08676	476.2619529	-1	[M+Na]+	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	210.0076809
Delcosine|C08676	471.3065529	-1	[M+NH4]+	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	209.5363329
Delphinine|C08677	600.3167324	-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	234.8585863
Delphinine|C08677	582.3061324	-1	[M+H-H2O]+	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	233.8978245
Delphinine|C08677	622.2987324	-1	[M+Na]+	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	235.9551533
Delphinine|C08677	617.3433324	-1	[M+NH4]+	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	235.7152433
Delsoline|C08678	468.295603	-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	210.5831603
Delsoline|C08678	450.285003	-1	[M+H-H2O]+	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	208.8655572
Delsoline|C08678	490.277603	-1	[M+Na]+	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	212.5944462
Delsoline|C08678	485.322203	-1	[M+NH4]+	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	212.1492169
Deltaline|C08679	508.2905176	-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	214.3560687
Deltaline|C08679	490.2799176	-1	[M+H-H2O]+	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	212.8293802
Deltaline|C08679	530.2725176	-1	[M+Na]+	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	216.1374723
Deltaline|C08679	525.3171176	-1	[M+NH4]+	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	215.7437591
Denudatine|C08680	344.2584296	-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	186.0802061
Denudatine|C08680	326.2478296	-1	[M+H-H2O]+	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	183.4508229
Denudatine|C08680	366.2404296	-1	[M+Na]+	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	189.201649
Denudatine|C08680	361.2850296	-1	[M+NH4]+	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	188.5064398
Elatine|C08681	695.3538462	-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	250.3221819
Elatine|C08681	677.3432462	-1	[M+H-H2O]+	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	249.854925
Elatine|C08681	717.3358462	-1	[M+Na]+	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	250.825416
Elatine|C08681	712.3804462	-1	[M+NH4]+	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	250.7183859
Erythrophleguine|C08682	450.2850383	-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	208.1086393
Erythrophleguine|C08682	432.2744383	-1	[M+H-H2O]+	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	206.2404454
Erythrophleguine|C08682	472.2670383	-1	[M+Na]+	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	210.3045642
Erythrophleguine|C08682	467.3116383	-1	[M+NH4]+	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	209.8176349
Falaconitine|C08683	630.3272971	-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	241.5469324
Falaconitine|C08683	612.3166971	-1	[M+H-H2O]+	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	240.7269871
Falaconitine|C08683	652.3092971	-1	[M+Na]+	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	242.4729372
Falaconitine|C08683	647.3538971	-1	[M+NH4]+	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	242.2713478
Finaconitine|C08684	631.322546	-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	238.8216695
Finaconitine|C08684	613.311946	-1	[M+H-H2O]+	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	238.0597211
Finaconitine|C08684	653.304546	-1	[M+Na]+	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	239.6766719
Finaconitine|C08684	648.349146	-1	[M+NH4]+	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	239.4911081
Garryine|C08685	344.2584296	-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	186.0976419
Garryine|C08685	326.2478296	-1	[M+H-H2O]+	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	183.43585
Garryine|C08685	366.2404296	-1	[M+Na]+	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	189.258523
Garryine|C08685	361.2850296	-1	[M+NH4]+	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	188.5544352
Heteratisine|C08686	392.2431734	-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	193.488447
Heteratisine|C08686	374.2325734	-1	[M+H-H2O]+	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	191.1612574
Heteratisine|C08686	414.2251734	-1	[M+Na]+	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	196.24025
Heteratisine|C08686	409.2697734	-1	[M+NH4]+	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	195.6284373
Hetisine|C08687	330.2063939	-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	181.3227123
Hetisine|C08687	312.1957939	-1	[M+H-H2O]+	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	178.5993796
Hetisine|C08687	352.1883939	-1	[M+Na]+	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	184.557022
Hetisine|C08687	347.2329939	-1	[M+NH4]+	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	183.836545
Hypaconitine|C08688	616.311647	-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	236.9485044
Hypaconitine|C08688	598.301047	-1	[M+H-H2O]+	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	236.0761272
Hypaconitine|C08688	638.293647	-1	[M+Na]+	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	237.9366971
Hypaconitine|C08688	633.338247	-1	[M+NH4]+	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	237.7212632
Icaceine|C08689	376.2482588	-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	193.1990043
Icaceine|C08689	358.2376588	-1	[M+H-H2O]+	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	190.718809
Icaceine|C08689	398.2302588	-1	[M+Na]+	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	196.1385123
Icaceine|C08689	393.2748588	-1	[M+NH4]+	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	195.4842971
Icacine|C08690	406.222438	-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	196.9289886
Icacine|C08690	388.211838	-1	[M+H-H2O]+	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	194.6829762
Icacine|C08690	428.204438	-1	[M+Na]+	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	199.582162
Icacine|C08690	423.249038	-1	[M+NH4]+	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	198.9925379
Indaconitine|C08691	630.3272971	-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	239.3448358
Indaconitine|C08691	612.3166971	-1	[M+H-H2O]+	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	238.5316452
Indaconitine|C08691	652.3092971	-1	[M+Na]+	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	240.2628556
Indaconitine|C08691	647.3538971	-1	[M+NH4]+	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	240.0630413
Jesaconitine|C08692	676.3327764	-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	246.8510231
Jesaconitine|C08692	658.3221764	-1	[M+H-H2O]+	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	246.2787355
Jesaconitine|C08692	698.3147764	-1	[M+Na]+	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	247.4775223
Jesaconitine|C08692	693.3593764	-1	[M+NH4]+	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	247.3431788
Karakoline|C08693	378.2639089	-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	193.0378482
Karakoline|C08693	360.2533089	-1	[M+H-H2O]+	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	190.6947183
Karakoline|C08693	400.2459089	-1	[M+Na]+	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	195.809373
Karakoline|C08693	395.2905089	-1	[M+NH4]+	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	195.1930902
Lappaconitine|C08694	585.3170667	-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	232.6696964
Lappaconitine|C08694	567.3064667	-1	[M+H-H2O]+	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	231.6607541
Lappaconitine|C08694	607.2990667	-1	[M+Na]+	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	233.8230108
Lappaconitine|C08694	602.3436667	-1	[M+NH4]+	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	233.5705071
Lindheimerine|C08695	342.2427795	-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	185.1322414
Lindheimerine|C08695	324.2321795	-1	[M+H-H2O]+	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	182.4392669
Lindheimerine|C08695	364.2247795	-1	[M+Na]+	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	188.331177
Lindheimerine|C08695	359.2693795	-1	[M+NH4]+	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	187.6185116
Lycaconitine|C08696	669.3381961	-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	245.2901042
Lycaconitine|C08696	651.3275961	-1	[M+H-H2O]+	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	244.7515676
Lycaconitine|C08696	691.3201961	-1	[M+Na]+	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	245.8759695
Lycaconitine|C08696	686.3647961	-1	[M+NH4]+	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	245.7507323
Lycoctonine|C08697	468.295603	-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	209.8812113
Lycoctonine|C08697	450.285003	-1	[M+H-H2O]+	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	208.1427671
Lycoctonine|C08697	490.277603	-1	[M+Na]+	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	211.9178061
Lycoctonine|C08697	485.322203	-1	[M+NH4]+	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	211.4668841
Mesaconitine|C08698	632.3065616	-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	238.8820543
Mesaconitine|C08698	614.2959616	-1	[M+H-H2O]+	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	238.0975329
Mesaconitine|C08698	654.2885616	-1	[M+Na]+	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	239.7627235
Mesaconitine|C08698	649.3331616	-1	[M+NH4]+	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	239.5715544
Methyllycaconitine|C08699	683.3538462	-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	249.0447988
Methyllycaconitine|C08699	665.3432462	-1	[M+H-H2O]+	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	248.5553908
Methyllycaconitine|C08699	705.3358462	-1	[M+Na]+	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	249.5731175
Methyllycaconitine|C08699	700.3804462	-1	[M+NH4]+	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	249.4606203
Napelline|C08700	360.2533442	-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	188.9372182
Napelline|C08700	342.2427442	-1	[M+H-H2O]+	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	186.4124522
Napelline|C08700	382.2353442	-1	[M+Na]+	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	191.9304531
Napelline|C08700	377.2799442	-1	[M+NH4]+	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	191.2641928
Norerythrostachaldine|C08701	408.2744736	-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	200.9475647
Norerythrostachaldine|C08701	390.2638736	-1	[M+H-H2O]+	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	198.7725377
Norerythrostachaldine|C08701	430.2564736	-1	[M+Na]+	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	203.5152496
Norerythrostachaldine|C08701	425.3010736	-1	[M+NH4]+	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	202.9447852
Nudicauline|C08702	711.3487608	-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	252.1250567
Nudicauline|C08702	693.3381608	-1	[M+H-H2O]+	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	251.7588721
Nudicauline|C08702	733.3307608	-1	[M+Na]+	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	252.5047056
Nudicauline|C08702	728.3753608	-1	[M+NH4]+	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	252.4255542
Ovatine|C08703	386.2689943	-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	193.56406
Ovatine|C08703	368.2583943	-1	[M+H-H2O]+	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	191.228094
Ovatine|C08703	408.2509943	-1	[M+Na]+	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	196.3287538
Ovatine|C08703	403.2955943	-1	[M+NH4]+	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	195.7138266
Pseudoaconitine|C08704	690.3484265	-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	248.8851121
Pseudoaconitine|C08704	672.3378265	-1	[M+H-H2O]+	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	248.349933
Pseudoaconitine|C08704	712.3304265	-1	[M+Na]+	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	249.4692249
Pseudoaconitine|C08704	707.3750265	-1	[M+NH4]+	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	249.3441572
Ryanodine|C08705	494.238482	-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	210.501889
Ryanodine|C08705	476.227882	-1	[M+H-H2O]+	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	208.8102929
Ryanodine|C08705	516.220482	-1	[M+Na]+	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	212.4801216
Ryanodine|C08705	511.265082	-1	[M+NH4]+	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	212.0424671
Septentrionine|C08706	715.380061	-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	255.1870399
Septentrionine|C08706	697.369461	-1	[M+H-H2O]+	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	254.8547669
Septentrionine|C08706	737.362061	-1	[M+Na]+	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	255.5276683
Septentrionine|C08706	732.406661	-1	[M+NH4]+	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	255.4570858
Songorine|C08707	358.2376941	-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	187.1967081
Songorine|C08707	340.2270941	-1	[M+H-H2O]+	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	184.6248562
Songorine|C08707	380.2196941	-1	[M+Na]+	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	190.2472791
Songorine|C08707	375.2642941	-1	[M+NH4]+	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	189.5681073
Spiradine A|C08708	312.1958292	-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	176.3925918
Spiradine A|C08708	294.1852292	-1	[M+H-H2O]+	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	173.5011259
Spiradine A|C08708	334.1778292	-1	[M+Na]+	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	179.8327904
Spiradine A|C08708	329.2224292	-1	[M+NH4]+	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	179.065839
Spiramine A|C08709	400.2482588	-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	196.7959438
Spiramine A|C08709	382.2376588	-1	[M+H-H2O]+	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	194.5596747
Spiramine A|C08709	422.2302588	-1	[M+Na]+	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	199.4379421
Spiramine A|C08709	417.2748588	-1	[M+NH4]+	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	198.8507687
Spirasine I|C08710	356.222044	-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	185.3835549
Spirasine I|C08710	338.211444	-1	[M+H-H2O]+	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	182.7500195
Spirasine I|C08710	378.204044	-1	[M+Na]+	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	188.5092268
Spirasine I|C08710	373.248644	-1	[M+NH4]+	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	187.8131441
Spiredine|C08711	354.2063939	-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	184.4068874
Spiredine|C08711	336.1957939	-1	[M+H-H2O]+	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	181.7541563
Spiredine|C08711	376.1883939	-1	[M+Na]+	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	187.5556265
Spiredine|C08711	371.2329939	-1	[M+NH4]+	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	186.854379
Staphidine|C08712	607.4622149	-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	243.0138863
Staphidine|C08712	589.4516149	-1	[M+H-H2O]+	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	242.3653097
Staphidine|C08712	629.4442149	-1	[M+Na]+	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	243.745574
Staphidine|C08712	624.4888149	-1	[M+NH4]+	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	243.5863666
Talatizamine|C08713	422.2901237	-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	202.9608147
Talatizamine|C08713	404.2795237	-1	[M+H-H2O]+	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	200.9590328
Talatizamine|C08713	444.2721237	-1	[M+Na]+	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	205.3177262
Talatizamine|C08713	439.3167237	-1	[M+NH4]+	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	204.7947077
Thalicsessine|C08714	370.2013086	-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	187.005668
Thalicsessine|C08714	352.1907086	-1	[M+H-H2O]+	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	184.5038639
Thalicsessine|C08714	392.1833086	-1	[M+Na]+	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	189.9697271
Thalicsessine|C08714	387.2279086	-1	[M+NH4]+	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	189.3101532
Tricornine|C08715	510.3061677	-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	217.8327279
Tricornine|C08715	492.2955677	-1	[M+H-H2O]+	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	216.3954006
Tricornine|C08715	532.2881677	-1	[M+Na]+	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	219.5047838
Tricornine|C08715	527.3327677	-1	[M+NH4]+	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	219.135746
Malvidin|C08716	332.0890779	-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	175.9957524
Malvidin|C08716	314.0784779	-1	[M+H-H2O]+	KZMACGJDUUWFCH-UHFFFAOYSA-O	C17H15O7	COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O	3'-O-methylated flavonoids	172.552225
Malvidin|C08716	354.0710779	-1	[M+Na]+	KZMACGJDUUWFCH-UHFFFAOYSA-O	C17H15O7	COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O	3'-O-methylated flavonoids	180.1048064
Malvidin|C08716	349.1156779	-1	[M+NH4]+	KZMACGJDUUWFCH-UHFFFAOYSA-O	C17H15O7	COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O	3'-O-methylated flavonoids	179.1875583
Silychristin|C08717	483.1285971	-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	216.0491162
Silychristin|C08717	465.1179971	-1	[M+H-H2O]+	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	213.7303432
Silychristin|C08717	505.1105971	-1	[M+Na]+	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	218.7867908
Silychristin|C08717	500.1551971	-1	[M+NH4]+	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	218.1785267
Malvin|C08718	656.1947249	-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	241.3010517
Malvin|C08718	638.1841249	-1	[M+H-H2O]+	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	240.3205
Malvin|C08718	678.1767249	-1	[M+Na]+	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	242.4134939
Malvin|C08718	673.2213249	-1	[M+NH4]+	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	242.1707955
Sophoranone|C08719	461.2686599	-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	216.9823939
Sophoranone|C08719	443.2580599	-1	[M+H-H2O]+	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	214.7414602
Sophoranone|C08719	483.2506599	-1	[M+Na]+	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	219.6361654
Sophoranone|C08719	478.2952599	-1	[M+NH4]+	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	219.0457509
Maritimetin|C08720	287.0550381	-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	165.80657
Maritimetin|C08720	269.0444381	-1	[M+H-H2O]+	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	162.0247184
Maritimetin|C08720	309.0370381	-1	[M+Na]+	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	170.3294384
Maritimetin|C08720	304.0816381	-1	[M+NH4]+	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	169.3188292
4,5-Methylenedioxy-6-hydroxyaurone|C08722	283.0601235	-1	[M+H]+	KLYHONUCJQKOKE-SDQBBNPISA-N	C16H10O5	C1OC2=C(C=C3C(=C2O1)C(=O)/C(=C/C4=CC=CC=C4)/O3)O	Aurone flavonoids	164.8745998
4,5-Methylenedioxy-6-hydroxyaurone|C08722	265.0495235	-1	[M+H-H2O]+	KLYHONUCJQKOKE-SDQBBNPISA-N	C16H10O5	C1OC2=C(C=C3C(=C2O1)C(=O)/C(=C/C4=CC=CC=C4)/O3)O	Aurone flavonoids	160.9972832
4,5-Methylenedioxy-6-hydroxyaurone|C08722	305.0421235	-1	[M+Na]+	KLYHONUCJQKOKE-SDQBBNPISA-N	C16H10O5	C1OC2=C(C=C3C(=C2O1)C(=O)/C(=C/C4=CC=CC=C4)/O3)O	Aurone flavonoids	169.5145326
4,5-Methylenedioxy-6-hydroxyaurone|C08722	300.0867235	-1	[M+NH4]+	KLYHONUCJQKOKE-SDQBBNPISA-N	C16H10O5	C1OC2=C(C=C3C(=C2O1)C(=O)/C(=C/C4=CC=CC=C4)/O3)O	Aurone flavonoids	168.4774831
Monardaein|C08723	914.2111629	-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	274.6328032
Monardaein|C08723	896.2005629	-1	[M+H-H2O]+	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	275.0356386
Monardaein|C08723	936.1931629	-1	[M+Na]+	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	274.079095
Monardaein|C08723	931.2377629	-1	[M+NH4]+	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	274.2098262
Okanin|C08724	289.0706882	-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	166.9120593
Okanin|C08724	271.0600882	-1	[M+H-H2O]+	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	163.1630597
Okanin|C08724	311.0526882	-1	[M+Na]+	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	171.3946299
Okanin|C08724	306.0972882	-1	[M+NH4]+	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	170.3931236
Pelargonin|C08725	596.1735955	-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	230.832344
Pelargonin|C08725	578.1629955	-1	[M+H-H2O]+	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	229.5379185
Pelargonin|C08725	618.1555955	-1	[M+Na]+	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	232.3243476
Pelargonin|C08725	613.2001955	-1	[M+NH4]+	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	231.9964319
Peonidin|C08726	337.0473659	-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	187.3607729
Peonidin|C08726	319.0367659	-1	[M+H-H2O]+	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	184.1939248
Peonidin|C08726	359.0293659	-1	[M+Na]+	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	191.133817
Peonidin|C08726	354.0739659	-1	[M+NH4]+	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	190.2921492
Petunidin|C08727	353.0422805	-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	190.4042388
Petunidin|C08727	335.0316805	-1	[M+H-H2O]+	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	187.3560251
Petunidin|C08727	375.0242805	-1	[M+Na]+	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	194.0321167
Petunidin|C08727	370.0688805	-1	[M+NH4]+	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	193.2232061
Riccionidin A|C08728	286.0472131	-1	[M+H]+	MTJMCDKXNOATIZ-UHFFFAOYSA-O	C15H9O6	C1=C2C=C(C(=CC2=[O+]C3=C1OC4=CC(=CC(=C43)O)O)O)O	1-benzopyrans	163.8927044
Riccionidin A|C08728	268.0366131	-1	[M+H-H2O]+	MTJMCDKXNOATIZ-UHFFFAOYSA-O	C15H9O6	C1=C2C=C(C(=CC2=[O+]C3=C1OC4=CC(=CC(=C43)O)O)O)O	1-benzopyrans	160.0922452
Riccionidin A|C08728	308.0292131	-1	[M+Na]+	MTJMCDKXNOATIZ-UHFFFAOYSA-O	C15H9O6	C1=C2C=C(C(=CC2=[O+]C3=C1OC4=CC(=CC(=C43)O)O)O)O	1-benzopyrans	168.4386633
Riccionidin A|C08728	303.0738131	-1	[M+NH4]+	MTJMCDKXNOATIZ-UHFFFAOYSA-O	C15H9O6	C1=C2C=C(C(=CC2=[O+]C3=C1OC4=CC(=CC(=C43)O)O)O)O	1-benzopyrans	167.4228128
Rosinidin|C08729	316.0941633	-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	172.5684704
Rosinidin|C08729	298.0835633	-1	[M+H-H2O]+	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	168.9935908
Rosinidin|C08729	338.0761633	-1	[M+Na]+	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	176.838364
Rosinidin|C08729	333.1207633	-1	[M+NH4]+	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	175.8848113
Sulphuretin|C08730	271.0601235	-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	162.2229525
Sulphuretin|C08730	253.0495235	-1	[M+H-H2O]+	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	158.3130089
Sulphuretin|C08730	293.0421235	-1	[M+Na]+	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	166.9028572
Sulphuretin|C08730	288.0867235	-1	[M+NH4]+	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	165.856784
Xenognosin A|C08731	257.1172445	-1	[M+H]+	LOHIEGDVOARVPJ-NSCUHMNNSA-N	C16H16O3	COC1=C(C=CC(=C1)O)C/C=C/C2=CC=C(C=C2)O	Cinnamylphenols	160.480175
Xenognosin A|C08731	239.1066445	-1	[M+H-H2O]+	LOHIEGDVOARVPJ-NSCUHMNNSA-N	C16H16O3	COC1=C(C=CC(=C1)O)C/C=C/C2=CC=C(C=C2)O	Cinnamylphenols	156.4628774
Xenognosin A|C08731	279.0992445	-1	[M+Na]+	LOHIEGDVOARVPJ-NSCUHMNNSA-N	C16H16O3	COC1=C(C=CC(=C1)O)C/C=C/C2=CC=C(C=C2)O	Cinnamylphenols	165.2919677
Xenognosin A|C08731	274.1438445	-1	[M+NH4]+	LOHIEGDVOARVPJ-NSCUHMNNSA-N	C16H16O3	COC1=C(C=CC(=C1)O)C/C=C/C2=CC=C(C=C2)O	Cinnamylphenols	164.2160831
Albafuran A|C08732	379.1904095	-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	197.4395227
Albafuran A|C08732	361.1798095	-1	[M+H-H2O]+	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	194.5124024
Albafuran A|C08732	401.1724095	-1	[M+Na]+	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	200.9224328
Albafuran A|C08732	396.2170095	-1	[M+NH4]+	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	200.1459257
Ammeline|C08733	128.0567098	-1	[M+H]+	MASBWURJQFFLOO-UHFFFAOYSA-N	C3H5N5O	C1(=NC(=O)N=C(N1)N)N	Triazinones	129.9736755
Ammeline|C08733	110.0461098	-1	[M+H-H2O]+	MASBWURJQFFLOO-UHFFFAOYSA-N	C3H5N5O	C1(=NC(=O)N=C(N1)N)N	Triazinones	125.3473553
Ammeline|C08733	150.0387098	-1	[M+Na]+	MASBWURJQFFLOO-UHFFFAOYSA-N	C3H5N5O	C1(=NC(=O)N=C(N1)N)N	Triazinones	135.5368922
Ammeline|C08733	145.0833098	-1	[M+NH4]+	MASBWURJQFFLOO-UHFFFAOYSA-N	C3H5N5O	C1(=NC(=O)N=C(N1)N)N	Triazinones	134.2908586
Ammelide|C08734	129.0407254	-1	[M+H]+	YSKUZVBSHIWEFK-UHFFFAOYSA-N	C3H4N4O2	C1(=NC(=O)NC(=O)N1)N	Triazinones	129.5977331
Ammelide|C08734	111.0301254	-1	[M+H-H2O]+	YSKUZVBSHIWEFK-UHFFFAOYSA-N	C3H4N4O2	C1(=NC(=O)NC(=O)N1)N	Triazinones	124.9521939
Ammelide|C08734	151.0227254	-1	[M+Na]+	YSKUZVBSHIWEFK-UHFFFAOYSA-N	C3H4N4O2	C1(=NC(=O)NC(=O)N1)N	Triazinones	135.1845067
Ammelide|C08734	146.0673254	-1	[M+NH4]+	YSKUZVBSHIWEFK-UHFFFAOYSA-N	C3H4N4O2	C1(=NC(=O)NC(=O)N1)N	Triazinones	133.9331534
2-Chloro-4-hydroxy-6-amino-1,3,5-triazine|C08735	147.0068384	-1	[M+H]+	GHCVXTFBVDVFGE-UHFFFAOYSA-N	C3H3ClN4O	C1(=NC(=O)N=C(N1)Cl)N	Triazinones	132.6519689
2-Chloro-4-hydroxy-6-amino-1,3,5-triazine|C08735	128.9962384	-1	[M+H-H2O]+	GHCVXTFBVDVFGE-UHFFFAOYSA-N	C3H3ClN4O	C1(=NC(=O)N=C(N1)Cl)N	Triazinones	128.129904
2-Chloro-4-hydroxy-6-amino-1,3,5-triazine|C08735	168.9888384	-1	[M+Na]+	GHCVXTFBVDVFGE-UHFFFAOYSA-N	C3H3ClN4O	C1(=NC(=O)N=C(N1)Cl)N	Triazinones	138.0865382
2-Chloro-4-hydroxy-6-amino-1,3,5-triazine|C08735	164.0334384	-1	[M+NH4]+	GHCVXTFBVDVFGE-UHFFFAOYSA-N	C3H3ClN4O	C1(=NC(=O)N=C(N1)Cl)N	Triazinones	136.8696369
6-Chloro-1,3,5-triazine-2,4(1H,3H)-dione|C08736	147.990854	-1	[M+H]+	YDHNHFNGJCKAIZ-UHFFFAOYSA-N	C3H2ClN3O2	C1(=O)NC(=NC(=O)N1)Cl	Chloro-s-triazines	131.7976888
6-Chloro-1,3,5-triazine-2,4(1H,3H)-dione|C08736	129.980254	-1	[M+H-H2O]+	YDHNHFNGJCKAIZ-UHFFFAOYSA-N	C3H2ClN3O2	C1(=O)NC(=NC(=O)N1)Cl	Chloro-s-triazines	127.2517679
6-Chloro-1,3,5-triazine-2,4(1H,3H)-dione|C08736	169.972854	-1	[M+Na]+	YDHNHFNGJCKAIZ-UHFFFAOYSA-N	C3H2ClN3O2	C1(=O)NC(=NC(=O)N1)Cl	Chloro-s-triazines	137.2614929
6-Chloro-1,3,5-triazine-2,4(1H,3H)-dione|C08736	165.017454	-1	[M+NH4]+	YDHNHFNGJCKAIZ-UHFFFAOYSA-N	C3H2ClN3O2	C1(=O)NC(=NC(=O)N1)Cl	Chloro-s-triazines	136.0379902
Melamine|C08737	127.0726942	-1	[M+H]+	JDSHMPZPIAZGSV-UHFFFAOYSA-N	C3H6N6	C1(=NC(=NC(=N1)N)N)N	1,3,5-triazines	131.2891085
Melamine|C08737	109.0620942	-1	[M+H-H2O]+	JDSHMPZPIAZGSV-UHFFFAOYSA-N	C3H6N6	C1(=NC(=NC(=N1)N)N)N	1,3,5-triazines	126.6906801
Melamine|C08737	149.0546942	-1	[M+Na]+	JDSHMPZPIAZGSV-UHFFFAOYSA-N	C3H6N6	C1(=NC(=NC(=N1)N)N)N	1,3,5-triazines	136.8181414
Melamine|C08737	144.0992942	-1	[M+NH4]+	JDSHMPZPIAZGSV-UHFFFAOYSA-N	C3H6N6	C1(=NC(=NC(=N1)N)N)N	1,3,5-triazines	135.579827
Albanol A|C08738	563.170068	-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	238.8435372
Albanol A|C08738	545.159468	-1	[M+H-H2O]+	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	237.1001591
Albanol A|C08738	585.152068	-1	[M+Na]+	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	240.8843473
Albanol A|C08738	580.196668	-1	[M+NH4]+	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	240.432643
alpha-Cotonefuran|C08739	291.0863383	-1	[M+H]+	SHQNKPHNRFEQQD-UHFFFAOYSA-N	C15H14O6	COC1=C(C=CC2=C1OC3=C(C(=C(C=C23)O)OC)OC)O	Dibenzofurans	165.0908386
alpha-Cotonefuran|C08739	273.0757383	-1	[M+H-H2O]+	SHQNKPHNRFEQQD-UHFFFAOYSA-N	C15H14O6	COC1=C(C=CC2=C1OC3=C(C(=C(C=C23)O)OC)OC)O	Dibenzofurans	161.4798391
alpha-Cotonefuran|C08739	313.0683383	-1	[M+Na]+	SHQNKPHNRFEQQD-UHFFFAOYSA-N	C15H14O6	COC1=C(C=CC2=C1OC3=C(C(=C(C=C23)O)OC)OC)O	Dibenzofurans	169.4053023
alpha-Cotonefuran|C08739	308.1129383	-1	[M+NH4]+	SHQNKPHNRFEQQD-UHFFFAOYSA-N	C15H14O6	COC1=C(C=CC2=C1OC3=C(C(=C(C=C23)O)OC)OC)O	Dibenzofurans	168.4416584
beta-Cotonefuran|C08740	305.1019884	-1	[M+H]+	NUNJCHKNADZUSZ-UHFFFAOYSA-N	C16H16O6	COC1=C(C(=C2C(=C1)C3=C(O2)C(=C(C=C3)O)OC)OC)OC	Dibenzofurans	168.810206
beta-Cotonefuran|C08740	287.0913884	-1	[M+H-H2O]+	NUNJCHKNADZUSZ-UHFFFAOYSA-N	C16H16O6	COC1=C(C(=C2C(=C1)C3=C(O2)C(=C(C=C3)O)OC)OC)OC	Dibenzofurans	165.3147192
beta-Cotonefuran|C08740	327.0839884	-1	[M+Na]+	NUNJCHKNADZUSZ-UHFFFAOYSA-N	C16H16O6	COC1=C(C(=C2C(=C1)C3=C(O2)C(=C(C=C3)O)OC)OC)OC	Dibenzofurans	172.983539
beta-Cotonefuran|C08740	322.1285884	-1	[M+NH4]+	NUNJCHKNADZUSZ-UHFFFAOYSA-N	C16H16O6	COC1=C(C(=C2C(=C1)C3=C(O2)C(=C(C=C3)O)OC)OC)OC	Dibenzofurans	172.0517209
Dehydrotremetone|C08741	201.0910297	-1	[M+H]+	DMYZBECNVZSNRN-UHFFFAOYSA-N	C13H12O2	CC(=C)C1=CC2=C(O1)C=CC(=C2)C(=O)C	Benzofurans	141.9790746
Dehydrotremetone|C08741	183.0804297	-1	[M+H-H2O]+	DMYZBECNVZSNRN-UHFFFAOYSA-N	C13H12O2	CC(=C)C1=CC2=C(O1)C=CC(=C2)C(=O)C	Benzofurans	137.6624353
Dehydrotremetone|C08741	223.0730297	-1	[M+Na]+	DMYZBECNVZSNRN-UHFFFAOYSA-N	C13H12O2	CC(=C)C1=CC2=C(O1)C=CC(=C2)C(=O)C	Benzofurans	147.1594899
Dehydrotremetone|C08741	218.1176297	-1	[M+NH4]+	DMYZBECNVZSNRN-UHFFFAOYSA-N	C13H12O2	CC(=C)C1=CC2=C(O1)C=CC(=C2)C(=O)C	Benzofurans	146.0002028
2,8-Dihydroxy-3,4,7-trimethoxydibenzofuran|C08742	291.0863383	-1	[M+H]+	BUJOWQKLLDUNTC-UHFFFAOYSA-N	C15H14O6	COC1=C(C=C2C3=CC(=C(C(=C3OC2=C1)OC)OC)O)O	Dibenzofurans	165.4330485
2,8-Dihydroxy-3,4,7-trimethoxydibenzofuran|C08742	273.0757383	-1	[M+H-H2O]+	BUJOWQKLLDUNTC-UHFFFAOYSA-N	C15H14O6	COC1=C(C=C2C3=CC(=C(C(=C3OC2=C1)OC)OC)O)O	Dibenzofurans	161.8389586
2,8-Dihydroxy-3,4,7-trimethoxydibenzofuran|C08742	313.0683383	-1	[M+Na]+	BUJOWQKLLDUNTC-UHFFFAOYSA-N	C15H14O6	COC1=C(C=C2C3=CC(=C(C(=C3OC2=C1)OC)OC)O)O	Dibenzofurans	169.7268922
2,8-Dihydroxy-3,4,7-trimethoxydibenzofuran|C08742	308.1129383	-1	[M+NH4]+	BUJOWQKLLDUNTC-UHFFFAOYSA-N	C15H14O6	COC1=C(C=C2C3=CC(=C(C(=C3OC2=C1)OC)OC)O)O	Dibenzofurans	168.7678946
Eriobofuran|C08743	245.080859	-1	[M+H]+	IPAVEOUAXMIIKX-UHFFFAOYSA-N	C14H12O4	COC1=C(C(=C2C(=C1)C3=CC=CC=C3O2)OC)O	Dibenzofurans	153.7321194
Eriobofuran|C08743	227.070259	-1	[M+H-H2O]+	IPAVEOUAXMIIKX-UHFFFAOYSA-N	C14H12O4	COC1=C(C(=C2C(=C1)C3=CC=CC=C3O2)OC)O	Dibenzofurans	149.6988278
Eriobofuran|C08743	267.062859	-1	[M+Na]+	IPAVEOUAXMIIKX-UHFFFAOYSA-N	C14H12O4	COC1=C(C(=C2C(=C1)C3=CC=CC=C3O2)OC)O	Dibenzofurans	158.5638021
Eriobofuran|C08743	262.107459	-1	[M+NH4]+	IPAVEOUAXMIIKX-UHFFFAOYSA-N	C14H12O4	COC1=C(C(=C2C(=C1)C3=CC=CC=C3O2)OC)O	Dibenzofurans	157.4833997
Dihydroeuparin|C08744	219.1015944	-1	[M+H]+	FHJSLVLVJPGFRY-GFCCVEGCSA-N	C13H14O3	CC(=C)[C@H]1CC2=C(O1)C=C(C(=C2)C(=O)C)O	Acetophenones	148.648636
Dihydroeuparin|C08744	201.0909944	-1	[M+H-H2O]+	FHJSLVLVJPGFRY-GFCCVEGCSA-N	C13H14O3	CC(=C)[C@H]1CC2=C(O1)C=C(C(=C2)C(=O)C)O	Acetophenones	144.5802338
Dihydroeuparin|C08744	241.0835944	-1	[M+Na]+	FHJSLVLVJPGFRY-GFCCVEGCSA-N	C13H14O3	CC(=C)[C@H]1CC2=C(O1)C=C(C(=C2)C(=O)C)O	Acetophenones	153.5247808
Dihydroeuparin|C08744	236.1281944	-1	[M+NH4]+	FHJSLVLVJPGFRY-GFCCVEGCSA-N	C13H14O3	CC(=C)[C@H]1CC2=C(O1)C=C(C(=C2)C(=O)C)O	Acetophenones	152.4342034
Lithospermic acid|C08745	539.1184263	-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	221.9827499
Lithospermic acid|C08745	521.1078263	-1	[M+H-H2O]+	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	220.2807099
Lithospermic acid|C08745	561.1004263	-1	[M+Na]+	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	223.969042
Lithospermic acid|C08745	556.1450263	-1	[M+NH4]+	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	223.5300178
Ailanthinone|C08746	479.2275829	-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	209.5071835
Ailanthinone|C08746	461.2169829	-1	[M+H-H2O]+	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	207.7656818
Ailanthinone|C08746	501.2095829	-1	[M+Na]+	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	211.5450396
Ailanthinone|C08746	496.2541829	-1	[M+NH4]+	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	211.0940695
Ailanthone|C08747	377.1595033	-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	187.6729829
Ailanthone|C08747	359.1489033	-1	[M+H-H2O]+	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	185.0234271
Ailanthone|C08747	399.1415033	-1	[M+Na]+	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	190.8151412
Ailanthone|C08747	394.1861033	-1	[M+NH4]+	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	190.1156351
Azadirachtin A|C08748	721.2702357	-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	246.0508112
Azadirachtin A|C08748	703.2596357	-1	[M+H-H2O]+	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	245.5329094
Azadirachtin A|C08748	743.2522357	-1	[M+Na]+	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	246.6117459
Azadirachtin A|C08748	738.2968357	-1	[M+NH4]+	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	246.4921013
Bruceantin|C08749	549.2330623	-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	220.9126206
Bruceantin|C08749	531.2224623	-1	[M+H-H2O]+	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	219.651227
Bruceantin|C08749	571.2150623	-1	[M+Na]+	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	222.367999
Bruceantin|C08749	566.2596623	-1	[M+NH4]+	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	222.047988
Bruceantinol|C08750	607.2385416	-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	229.7029344
Bruceantinol|C08750	589.2279416	-1	[M+H-H2O]+	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	228.8058908
Bruceantinol|C08750	629.2205416	-1	[M+Na]+	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	230.7173302
Bruceantinol|C08750	624.2651416	-1	[M+NH4]+	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	230.4963641
Bruceine B|C08751	481.1704619	-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	205.4349956
Bruceine B|C08751	463.1598619	-1	[M+H-H2O]+	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	203.5877187
Bruceine B|C08751	503.1524619	-1	[M+Na]+	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	207.600005
Bruceine B|C08751	498.1970619	-1	[M+NH4]+	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	207.1205593
Bruceine D|C08752	411.1649826	-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	193.3045353
Bruceine D|C08752	393.1543826	-1	[M+H-H2O]+	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	190.9119883
Bruceine D|C08752	433.1469826	-1	[M+Na]+	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	196.1330053
Bruceine D|C08752	428.1915826	-1	[M+NH4]+	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	195.5042072
Bruceoside A|C08753	683.2545856	-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	243.0279054
Bruceoside A|C08753	665.2439856	-1	[M+H-H2O]+	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	242.5269159
Bruceoside A|C08753	705.2365856	-1	[M+Na]+	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	243.5627988
Bruceoside A|C08753	700.2811856	-1	[M+NH4]+	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	243.4495432
Brusatol|C08754	521.2017621	-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	214.5732474
Brusatol|C08754	503.1911621	-1	[M+H-H2O]+	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	213.0784421
Brusatol|C08754	543.1837621	-1	[M+Na]+	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	216.3111096
Brusatol|C08754	538.2283621	-1	[M+NH4]+	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	215.9276542
Castelanone|C08755	479.2275829	-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	208.8881403
Castelanone|C08755	461.2169829	-1	[M+H-H2O]+	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	207.1767803
Castelanone|C08755	501.2095829	-1	[M+Na]+	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	210.8895071
Castelanone|C08755	496.2541829	-1	[M+NH4]+	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	210.4467336
Chaparrin|C08756	381.1908035	-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	189.8708756
Chaparrin|C08756	363.1802035	-1	[M+H-H2O]+	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	187.3142846
Chaparrin|C08756	403.1728035	-1	[M+Na]+	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	192.9000321
Chaparrin|C08756	398.2174035	-1	[M+NH4]+	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	192.2259535
Chaparrinone|C08757	379.1751534	-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	188.2119938
Chaparrinone|C08757	361.1645534	-1	[M+H-H2O]+	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	185.6071511
Chaparrinone|C08757	401.1571534	-1	[M+Na]+	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	191.2999093
Chaparrinone|C08757	396.2017534	-1	[M+NH4]+	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	190.6125985
Chaparrolide|C08758	367.2115389	-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	187.1169453
Chaparrolide|C08758	349.2009389	-1	[M+H-H2O]+	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	184.5199666
Chaparrolide|C08758	389.1935389	-1	[M+Na]+	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	190.1958041
Chaparrolide|C08758	384.2381389	-1	[M+NH4]+	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	189.5104837
Eurycomalactone|C08759	349.1645887	-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	180.1884715
Eurycomalactone|C08759	331.1539887	-1	[M+H-H2O]+	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	177.3417109
Eurycomalactone|C08759	371.1465887	-1	[M+Na]+	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	183.5712498
Eurycomalactone|C08759	366.1911887	-1	[M+NH4]+	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	182.8175133
Glaucarubin|C08760	497.2381476	-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	212.6703506
Glaucarubin|C08760	479.2275476	-1	[M+H-H2O]+	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	211.0694751
Glaucarubin|C08760	519.2201476	-1	[M+Na]+	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	214.5373138
Glaucarubin|C08760	514.2647476	-1	[M+NH4]+	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	214.1247931
6-Methoxy-alpha-pyrufuran|C08761	305.1019884	-1	[M+H]+	ZUMWPOBUQWYISM-UHFFFAOYSA-N	C16H16O6	COC1=CC=CC2=C1OC3=C2C(=C(C(=C3OC)OC)O)OC	Dibenzofurans	168.8205438
6-Methoxy-alpha-pyrufuran|C08761	287.0913884	-1	[M+H-H2O]+	ZUMWPOBUQWYISM-UHFFFAOYSA-N	C16H16O6	COC1=CC=CC2=C1OC3=C2C(=C(C(=C3OC)OC)O)OC	Dibenzofurans	165.3288141
6-Methoxy-alpha-pyrufuran|C08761	327.0839884	-1	[M+Na]+	ZUMWPOBUQWYISM-UHFFFAOYSA-N	C16H16O6	COC1=CC=CC2=C1OC3=C2C(=C(C(=C3OC)OC)O)OC	Dibenzofurans	172.9892522
6-Methoxy-alpha-pyrufuran|C08761	322.1285884	-1	[M+NH4]+	ZUMWPOBUQWYISM-UHFFFAOYSA-N	C16H16O6	COC1=CC=CC2=C1OC3=C2C(=C(C(=C3OC)OC)O)OC	Dibenzofurans	172.0584802
6-O-Methyleuparin|C08762	231.1015944	-1	[M+H]+	XFSSPJGVPRWHLS-UHFFFAOYSA-N	C14H14O3	CC(=C)C1=CC2=CC(=C(C=C2O1)OC)C(=O)C	Benzofurans	150.1614241
6-O-Methyleuparin|C08762	213.0909944	-1	[M+H-H2O]+	XFSSPJGVPRWHLS-UHFFFAOYSA-N	C14H14O3	CC(=C)C1=CC2=CC(=C(C=C2O1)OC)C(=O)C	Benzofurans	146.1234451
6-O-Methyleuparin|C08762	253.0835944	-1	[M+Na]+	XFSSPJGVPRWHLS-UHFFFAOYSA-N	C14H14O3	CC(=C)C1=CC2=CC(=C(C=C2O1)OC)C(=O)C	Benzofurans	155.0002311
6-O-Methyleuparin|C08762	248.1281944	-1	[M+NH4]+	XFSSPJGVPRWHLS-UHFFFAOYSA-N	C14H14O3	CC(=C)C1=CC2=CC(=C(C=C2O1)OC)C(=O)C	Benzofurans	153.918089
Glaucarubinone|C08763	495.2224976	-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	211.315779
Glaucarubinone|C08763	477.2118976	-1	[M+H-H2O]+	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	209.670875
Glaucarubinone|C08763	517.2044976	-1	[M+Na]+	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	213.2361661
Glaucarubinone|C08763	512.2490976	-1	[M+NH4]+	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	212.811633
Glaucarubolone|C08764	395.170068	-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	190.8656807
Glaucarubolone|C08764	377.159468	-1	[M+H-H2O]+	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	188.373137
Glaucarubolone|C08764	417.152068	-1	[M+Na]+	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	193.816211
Glaucarubolone|C08764	412.196668	-1	[M+NH4]+	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	193.1598987
Glycinoeclepin A|C08765	447.2377537	-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	205.3954573
Glycinoeclepin A|C08765	429.2271537	-1	[M+H-H2O]+	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	203.360646
Glycinoeclepin A|C08765	469.2197537	-1	[M+Na]+	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	207.7933347
Glycinoeclepin A|C08765	464.2643537	-1	[M+NH4]+	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	207.2610174
Harrisonin|C08766	517.2068475	-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	215.6335796
Harrisonin|C08766	499.1962475	-1	[M+H-H2O]+	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	213.9235305
Harrisonin|C08766	539.1888475	-1	[M+Na]+	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	217.6364848
Harrisonin|C08766	534.2334475	-1	[M+NH4]+	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	217.1930611
12alpha-Hydroxyamoorstatin|C08767	533.2381476	-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	220.5167687
12alpha-Hydroxyamoorstatin|C08767	515.2275476	-1	[M+H-H2O]+	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	219.0420662
12alpha-Hydroxyamoorstatin|C08767	555.2201476	-1	[M+Na]+	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	222.2323438
12alpha-Hydroxyamoorstatin|C08767	550.2647476	-1	[M+NH4]+	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	221.8536959
Ichangin|C08768	489.2119329	-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	211.1020706
Ichangin|C08768	471.2013329	-1	[M+H-H2O]+	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	209.2268313
Ichangin|C08768	511.1939329	-1	[M+Na]+	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	213.3048833
Ichangin|C08768	506.2385329	-1	[M+NH4]+	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	212.8165631
Isobrucein A|C08769	523.2174122	-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	215.1610755
Isobrucein A|C08769	505.2068122	-1	[M+H-H2O]+	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	213.6997592
Isobrucein A|C08769	545.1994122	-1	[M+Na]+	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	216.8584015
Isobrucein A|C08769	540.2440122	-1	[M+NH4]+	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	216.4840511
Isobrucein B|C08770	481.1704619	-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	205.6282317
Isobrucein B|C08770	463.1598619	-1	[M+H-H2O]+	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	203.7527957
Isobrucein B|C08770	503.1524619	-1	[M+Na]+	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	207.8273341
Isobrucein B|C08770	498.1970619	-1	[M+NH4]+	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	207.3402298
Neoquassin|C08771	391.2115389	-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	191.6234402
Neoquassin|C08771	373.2009389	-1	[M+H-H2O]+	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	189.1046796
Neoquassin|C08771	413.1935389	-1	[M+Na]+	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	194.6071428
Neoquassin|C08771	408.2381389	-1	[M+NH4]+	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	193.9432404
Nigakihemiacetal A|C08772	411.2377537	-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	196.5288863
Nigakihemiacetal A|C08772	393.2271537	-1	[M+H-H2O]+	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	194.2277391
Nigakihemiacetal A|C08772	433.2197537	-1	[M+Na]+	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	199.2475918
Nigakihemiacetal A|C08772	428.2643537	-1	[M+NH4]+	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	198.6433644
Nomilin|C08773	515.2275829	-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	216.0840932
Nomilin|C08773	497.2169829	-1	[M+H-H2O]+	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	214.3867222
Nomilin|C08773	537.2095829	-1	[M+Na]+	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	218.0724204
Nomilin|C08773	532.2541829	-1	[M+NH4]+	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	217.632197
Obacunone|C08775	455.2064535	-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	206.5597777
Obacunone|C08775	437.1958535	-1	[M+H-H2O]+	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	204.3879999
Obacunone|C08775	477.1884535	-1	[M+Na]+	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	209.1248294
Obacunone|C08775	472.2330535	-1	[M+NH4]+	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	208.5548277
Picrasin C|C08776	423.2377537	-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	198.2883154
Picrasin C|C08776	405.2271537	-1	[M+H-H2O]+	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	196.129807
Picrasin C|C08776	445.2197537	-1	[M+Na]+	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	200.8336063
Picrasin C|C08776	440.2643537	-1	[M+NH4]+	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	200.2684032
Quassimarin|C08777	537.2330623	-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	218.6147471
Quassimarin|C08777	519.2224623	-1	[M+H-H2O]+	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	217.2611343
Quassimarin|C08777	559.2150623	-1	[M+Na]+	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	220.1820229
Quassimarin|C08777	554.2596623	-1	[M+NH4]+	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	219.8368523
Quassin|C08778	389.1958888	-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	190.6978051
Quassin|C08778	371.1852888	-1	[M+H-H2O]+	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	188.1585556
Quassin|C08778	411.1778888	-1	[M+Na]+	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	193.7064205
Quassin|C08778	406.2224888	-1	[M+NH4]+	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	193.0369116
Rutaevin|C08779	487.1962828	-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	210.7094164
Rutaevin|C08779	469.1856828	-1	[M+H-H2O]+	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	208.819678
Rutaevin|C08779	509.1782828	-1	[M+Na]+	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	212.929212
Rutaevin|C08779	504.2228828	-1	[M+NH4]+	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	212.4371323
Salannin|C08780	597.3058333	-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	235.8057254
Salannin|C08780	579.2952333	-1	[M+H-H2O]+	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	234.6850604
Salannin|C08780	619.2878333	-1	[M+Na]+	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	237.097698
Salannin|C08780	614.3324333	-1	[M+NH4]+	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	236.8137176
Samaderin A|C08781	331.1176384	-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	174.399701
Samaderin A|C08781	313.1070384	-1	[M+H-H2O]+	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	171.2872903
Samaderin A|C08781	353.0996384	-1	[M+Na]+	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	178.1065621
Samaderin A|C08781	348.1442384	-1	[M+NH4]+	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	177.2797881
Sergeolide|C08782	505.1704619	-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	212.214954
Sergeolide|C08782	487.1598619	-1	[M+H-H2O]+	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	210.422148
Sergeolide|C08782	527.1524619	-1	[M+Na]+	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	214.314409
Sergeolide|C08782	522.1970619	-1	[M+NH4]+	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	213.8496496
Simalikilactone D|C08783	479.2275829	-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	209.5034447
Simalikilactone D|C08783	461.2169829	-1	[M+H-H2O]+	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	207.7661101
Simalikilactone D|C08783	501.2095829	-1	[M+Na]+	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	211.5362833
Simalikilactone D|C08783	496.2541829	-1	[M+NH4]+	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	211.0864377
Soularubinone|C08784	495.2224976	-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	210.5725716
Soularubinone|C08784	477.2118976	-1	[M+H-H2O]+	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	208.9678266
Soularubinone|C08784	517.2044976	-1	[M+Na]+	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	212.4443851
Soularubinone|C08784	512.2490976	-1	[M+NH4]+	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	212.030759
Toonacilin|C08785	555.2588831	-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	226.2558304
Toonacilin|C08785	537.2482831	-1	[M+H-H2O]+	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	224.7848991
Toonacilin|C08785	577.2408831	-1	[M+Na]+	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	227.9708215
Toonacilin|C08785	572.2854831	-1	[M+NH4]+	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	227.5919187
Trichilin A|C08786	675.3011419	-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	243.1513282
Trichilin A|C08786	657.2905419	-1	[M+H-H2O]+	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	242.5368526
Trichilin A|C08786	697.2831419	-1	[M+Na]+	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	243.828412
Trichilin A|C08786	692.3277419	-1	[M+NH4]+	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	243.6827527
Undulatone|C08787	535.2174122	-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	218.4076981
Undulatone|C08787	517.2068122	-1	[M+H-H2O]+	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	216.9916999
Undulatone|C08787	557.1994122	-1	[M+Na]+	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	220.0498518
Undulatone|C08787	552.2440122	-1	[M+NH4]+	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	219.6879239
Zapoterin|C08788	471.2013682	-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	208.9316797
Zapoterin|C08788	453.1907682	-1	[M+H-H2O]+	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	206.8747427
Zapoterin|C08788	493.1833682	-1	[M+Na]+	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	211.355722
Zapoterin|C08788	488.2279682	-1	[M+NH4]+	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	210.8175859
Bryodulcosigenin|C08789	475.3782105	-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	217.2263961
Bryodulcosigenin|C08789	457.3676105	-1	[M+H-H2O]+	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	215.6052335
Bryodulcosigenin|C08789	497.3602105	-1	[M+Na]+	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	219.1324749
Bryodulcosigenin|C08789	492.4048105	-1	[M+NH4]+	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	218.7097618
Carnosifloside I|C08790	781.4732928	-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	273.5017752
Carnosifloside I|C08790	763.4626928	-1	[M+H-H2O]+	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	273.2790526
Carnosifloside I|C08790	803.4552928	-1	[M+Na]+	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	273.72078
Carnosifloside I|C08790	798.4998928	-1	[M+NH4]+	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	273.676455
Carnosifloside III|C08791	943.5261163	-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	300.0704807
Carnosifloside III|C08791	925.5155163	-1	[M+H-H2O]+	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	300.2592256
Carnosifloside III|C08791	965.5081163	-1	[M+Na]+	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	299.7998507
Carnosifloside III|C08791	960.5527163	-1	[M+NH4]+	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	299.8646913
Carnosifloside VI|C08792	945.5417664	-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	301.2702259
Carnosifloside VI|C08792	927.5311664	-1	[M+H-H2O]+	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	301.4745623
Carnosifloside VI|C08792	967.5237664	-1	[M+Na]+	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	300.9810703
Carnosifloside VI|C08792	962.5683664	-1	[M+NH4]+	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	301.0500387
Cucurbitacin A|C08793	575.3214834	-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	229.8831337
Cucurbitacin A|C08793	557.3108834	-1	[M+H-H2O]+	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	228.6675857
Cucurbitacin A|C08793	597.3034834	-1	[M+Na]+	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	231.2933075
Cucurbitacin A|C08793	592.3480834	-1	[M+NH4]+	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	230.9824544
Cucurbitacin B|C08794	559.3265688	-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	228.757407
Cucurbitacin B|C08794	541.3159688	-1	[M+H-H2O]+	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	227.4726044
Cucurbitacin B|C08794	581.3085688	-1	[M+Na]+	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	230.2520878
Cucurbitacin B|C08794	576.3531688	-1	[M+NH4]+	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	229.9221883
Cucurbitacin C|C08795	561.3422189	-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	228.4799546
Cucurbitacin C|C08795	543.3316189	-1	[M+H-H2O]+	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	227.2227508
Cucurbitacin C|C08795	583.3242189	-1	[M+Na]+	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	229.942119
Cucurbitacin C|C08795	578.3688189	-1	[M+NH4]+	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	229.6194371
Cucurbitacin D|C08796	517.3160041	-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	220.4123097
Cucurbitacin D|C08796	499.3054041	-1	[M+H-H2O]+	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	218.8762374
Cucurbitacin D|C08796	539.2980041	-1	[M+Na]+	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	222.2106367
Cucurbitacin D|C08796	534.3426041	-1	[M+NH4]+	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	221.8125837
Cucurbitacin E|C08797	557.3109187	-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	228.3586929
Cucurbitacin E|C08797	539.3003187	-1	[M+H-H2O]+	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	227.0025167
Cucurbitacin E|C08797	579.2929187	-1	[M+Na]+	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	229.9397503
Cucurbitacin E|C08797	574.3375187	-1	[M+NH4]+	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	229.5904509
Cucurbitacin F|C08798	519.3316542	-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	221.7006406
Cucurbitacin F|C08798	501.3210542	-1	[M+H-H2O]+	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	220.2109145
Cucurbitacin F|C08798	541.3136542	-1	[M+Na]+	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	223.4428123
Cucurbitacin F|C08798	536.3582542	-1	[M+NH4]+	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	223.0573781
Cucurbitacin H|C08799	535.3265688	-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	222.5598077
Cucurbitacin H|C08799	517.3159688	-1	[M+H-H2O]+	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	221.1945887
Cucurbitacin H|C08799	557.3085688	-1	[M+Na]+	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	224.1493961
Cucurbitacin H|C08799	552.3531688	-1	[M+NH4]+	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	223.7984149
Cucurbitacin I|C08800	515.300354	-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	219.7532192
Cucurbitacin I|C08800	497.289754	-1	[M+H-H2O]+	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	218.1423476
Cucurbitacin I|C08800	537.282354	-1	[M+Na]+	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	221.6421797
Cucurbitacin I|C08800	532.326954	-1	[M+NH4]+	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	221.22376
Cucurbitacin J|C08801	533.3109187	-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	221.9630861
Cucurbitacin J|C08801	515.3003187	-1	[M+H-H2O]+	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	220.525498
Cucurbitacin J|C08801	555.2929187	-1	[M+Na]+	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	223.6402844
Cucurbitacin J|C08801	550.3375187	-1	[M+NH4]+	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	223.2696235
Cucurbitacin L|C08802	517.3160041	-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	219.5546119
Cucurbitacin L|C08802	499.3054041	-1	[M+H-H2O]+	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	218.0295683
Cucurbitacin L|C08802	539.2980041	-1	[M+Na]+	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	221.3397205
Cucurbitacin L|C08802	534.3426041	-1	[M+NH4]+	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	220.9446239
Cucurbitacin P|C08804	521.3473043	-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	221.5876794
Cucurbitacin P|C08804	503.3367043	-1	[M+H-H2O]+	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	220.1834604
Cucurbitacin P|C08804	543.3293043	-1	[M+Na]+	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	223.2264535
Cucurbitacin P|C08804	538.3739043	-1	[M+NH4]+	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	222.864234
Cucurbitacin Q|C08805	561.3422189	-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	229.9418735
Cucurbitacin Q|C08805	543.3316189	-1	[M+H-H2O]+	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	228.7006912
Cucurbitacin Q|C08805	583.3242189	-1	[M+Na]+	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	231.3837698
Cucurbitacin Q|C08805	578.3688189	-1	[M+NH4]+	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	231.065725
Cucurbitacin S|C08806	499.3054394	-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	216.7470367
Cucurbitacin S|C08806	481.2948394	-1	[M+H-H2O]+	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	215.032961
Cucurbitacin S|C08806	521.2874394	-1	[M+Na]+	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	218.7604298
Cucurbitacin S|C08806	516.3320394	-1	[M+NH4]+	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	218.3141087
11-Deoxocucurbitacin I|C08807	501.3210895	-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	218.9398133
11-Deoxocucurbitacin I|C08807	483.3104895	-1	[M+H-H2O]+	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	217.2869506
11-Deoxocucurbitacin I|C08807	523.3030895	-1	[M+Na]+	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	220.8820768
11-Deoxocucurbitacin I|C08807	518.3476895	-1	[M+NH4]+	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	220.4514459
Gratiogenin|C08808	473.3625604	-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	216.3749322
Gratiogenin|C08808	455.3519604	-1	[M+H-H2O]+	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	214.6703568
Gratiogenin|C08808	495.3445604	-1	[M+Na]+	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	218.3827557
Gratiogenin|C08808	490.3891604	-1	[M+NH4]+	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	217.9371139
Spinoside A|C08809	717.3844777	-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	257.4275386
Spinoside A|C08809	699.3738777	-1	[M+H-H2O]+	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	256.7714937
Spinoside A|C08809	739.3664777	-1	[M+Na]+	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	258.1681216
Spinoside A|C08809	734.4110777	-1	[M+NH4]+	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	258.0069254
Ajugalactone|C08810	517.2796186	-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	221.5153797
Ajugalactone|C08810	499.2690186	-1	[M+H-H2O]+	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	219.9125659
Ajugalactone|C08810	539.2616186	-1	[M+Na]+	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	223.3899168
Ajugalactone|C08810	534.3062186	-1	[M+NH4]+	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	222.9751881
Ajugasterone C|C08811	481.3160041	-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	216.5803094
Ajugasterone C|C08811	463.3054041	-1	[M+H-H2O]+	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	214.9036683
Ajugasterone C|C08811	503.2980041	-1	[M+Na]+	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	218.5448993
Ajugasterone C|C08811	498.3426041	-1	[M+NH4]+	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	218.1098787
Brassicasterol|C08813	399.3621665	-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	205.6596575
Brassicasterol|C08813	381.3515665	-1	[M+H-H2O]+	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	203.4875555
Brassicasterol|C08813	421.3441665	-1	[M+Na]+	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	208.2316806
Brassicasterol|C08813	416.3887665	-1	[M+NH4]+	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	207.6594801
Brassinolide|C08814	481.3523896	-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	217.2572079
Brassinolide|C08814	463.3417896	-1	[M+H-H2O]+	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	215.5939828
Brassinolide|C08814	503.3343896	-1	[M+Na]+	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	219.2056998
Brassinolide|C08814	498.3789896	-1	[M+NH4]+	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	218.7742814
Cyasterone|C08816	521.3109187	-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	224.0573053
Cyasterone|C08816	503.3003187	-1	[M+H-H2O]+	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	222.5504168
Cyasterone|C08816	543.2929187	-1	[M+Na]+	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	225.815668
Cyasterone|C08816	538.3375187	-1	[M+NH4]+	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	225.4270399
Fucosterol|C08817	413.3778165	-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	209.7394083
Fucosterol|C08817	395.3672165	-1	[M+H-H2O]+	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	207.7268911
Fucosterol|C08817	435.3598165	-1	[M+Na]+	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	212.1189769
Fucosterol|C08817	430.4044165	-1	[M+NH4]+	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	211.589935
Inokosterone|C08819	481.3160041	-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	216.6156291
Inokosterone|C08819	463.3054041	-1	[M+H-H2O]+	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	214.9427596
Inokosterone|C08819	503.2980041	-1	[M+Na]+	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	218.5760268
Inokosterone|C08819	498.3426041	-1	[M+NH4]+	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	218.1419117
Lichesterol|C08823	397.3465164	-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	205.3129817
Lichesterol|C08823	379.3359164	-1	[M+H-H2O]+	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	203.0957993
Lichesterol|C08823	419.3285164	-1	[M+Na]+	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	207.9395619
Lichesterol|C08823	414.3731164	-1	[M+NH4]+	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	207.3551081
Makisterone B|C08829	495.3316542	-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	218.8270268
Makisterone B|C08829	477.3210542	-1	[M+H-H2O]+	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	217.2436475
Makisterone B|C08829	517.3136542	-1	[M+Na]+	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	220.6796722
Makisterone B|C08829	512.3582542	-1	[M+NH4]+	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	220.2697042
24-Methylenecycloartanol|C08830	441.4091167	-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	216.8327599
24-Methylenecycloartanol|C08830	423.3985167	-1	[M+H-H2O]+	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	215.1590334
24-Methylenecycloartanol|C08830	463.3911167	-1	[M+Na]+	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	218.8061568
24-Methylenecycloartanol|C08830	458.4357167	-1	[M+NH4]+	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	218.3679679
Miroestrol|C08831	359.1489386	-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	183.4952455
Miroestrol|C08831	341.1383386	-1	[M+H-H2O]+	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	180.6627611
Miroestrol|C08831	381.1309386	-1	[M+Na]+	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	186.8605386
Miroestrol|C08831	376.1755386	-1	[M+NH4]+	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	186.1107486
Podecdysone B|C08832	463.3054394	-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	213.6015853
Podecdysone B|C08832	445.2948394	-1	[M+H-H2O]+	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	211.8093562
Podecdysone B|C08832	485.2874394	-1	[M+Na]+	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	215.7075541
Podecdysone B|C08832	480.3320394	-1	[M+NH4]+	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	215.2406368
Pollinastanol|C08833	401.3778165	-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	207.6941677
Pollinastanol|C08833	383.3672165	-1	[M+H-H2O]+	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	205.7660365
Pollinastanol|C08833	423.3598165	-1	[M+Na]+	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	209.9709515
Pollinastanol|C08833	418.4044165	-1	[M+NH4]+	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	209.4650595
Polypodine B|C08834	497.3109187	-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	217.5479174
Polypodine B|C08834	479.3003187	-1	[M+H-H2O]+	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	215.963858
Polypodine B|C08834	519.2929187	-1	[M+Na]+	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	219.4010742
Polypodine B|C08834	514.3375187	-1	[M+NH4]+	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	218.9910214
Ponasterone A|C08835	465.3210895	-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	213.9263069
Ponasterone A|C08835	447.3104895	-1	[M+H-H2O]+	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	212.1616887
Ponasterone A|C08835	487.3030895	-1	[M+Na]+	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	215.9989179
Ponasterone A|C08835	482.3476895	-1	[M+NH4]+	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	215.539487
Poststerone|C08837	363.2166243	-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	189.3531271
Poststerone|C08837	345.2060243	-1	[M+H-H2O]+	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	186.7127459
Poststerone|C08837	385.1986243	-1	[M+Na]+	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	192.4863596
Poststerone|C08837	380.2432243	-1	[M+NH4]+	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	191.7886483
Pterosterone|C08838	481.3160041	-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	216.5997844
Pterosterone|C08838	463.3054041	-1	[M+H-H2O]+	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	214.920539
Pterosterone|C08838	503.2980041	-1	[M+Na]+	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	218.5672936
Pterosterone|C08838	498.3426041	-1	[M+NH4]+	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	218.1316399
Schottenol|C08839	415.3934666	-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	209.7863438
Schottenol|C08839	397.3828666	-1	[M+H-H2O]+	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	207.8467868
Schottenol|C08839	437.3754666	-1	[M+Na]+	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	212.0776058
Schottenol|C08839	432.4200666	-1	[M+NH4]+	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	211.5683982
alpha-Spinasterol|C08840	413.3778165	-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	208.7797291
alpha-Spinasterol|C08840	395.3672165	-1	[M+H-H2O]+	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	206.7415724
alpha-Spinasterol|C08840	435.3598165	-1	[M+Na]+	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	211.1905153
alpha-Spinasterol|C08840	430.4044165	-1	[M+NH4]+	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	210.6544438
Withaferin A|C08841	471.2741392	-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	214.8800263
Withaferin A|C08841	453.2635392	-1	[M+H-H2O]+	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	212.9777822
Withaferin A|C08841	493.2561392	-1	[M+Na]+	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	217.11809
Withaferin A|C08841	488.3007392	-1	[M+NH4]+	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	216.6216051
Withanolide D|C08842	471.2741392	-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	214.2742676
Withanolide D|C08842	453.2635392	-1	[M+H-H2O]+	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	212.3632918
Withanolide D|C08842	493.2561392	-1	[M+Na]+	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	216.5232186
Withanolide D|C08842	488.3007392	-1	[M+NH4]+	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	216.0242575
Adonitoxin|C08843	551.2850979	-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	229.1434477
Adonitoxin|C08843	533.2744979	-1	[M+H-H2O]+	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	227.9681617
Adonitoxin|C08843	573.2670979	-1	[M+Na]+	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	230.4952323
Adonitoxin|C08843	568.3116979	-1	[M+NH4]+	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	230.1984289
Moracin A|C08844	287.0914237	-1	[M+H]+	DCCBMAKQGXCAQH-UHFFFAOYSA-N	C16H14O5	COC1=CC(=C2C=C(OC2=C1)C3=CC(=CC(=C3)O)O)OC	2-arylbenzofuran flavonoids	165.404119
Moracin A|C08844	269.0808237	-1	[M+H-H2O]+	DCCBMAKQGXCAQH-UHFFFAOYSA-N	C16H14O5	COC1=CC(=C2C=C(OC2=C1)C3=CC(=CC(=C3)O)O)OC	2-arylbenzofuran flavonoids	161.6180401
Moracin A|C08844	309.0734237	-1	[M+Na]+	DCCBMAKQGXCAQH-UHFFFAOYSA-N	C16H14O5	COC1=CC(=C2C=C(OC2=C1)C3=CC(=CC(=C3)O)O)OC	2-arylbenzofuran flavonoids	169.9325126
Moracin A|C08844	304.1180237	-1	[M+NH4]+	DCCBMAKQGXCAQH-UHFFFAOYSA-N	C16H14O5	COC1=CC(=C2C=C(OC2=C1)C3=CC(=CC(=C3)O)O)OC	2-arylbenzofuran flavonoids	168.9206226
Adynerin|C08845	517.3160041	-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	225.5881192
Adynerin|C08845	499.3054041	-1	[M+H-H2O]+	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	224.2377242
Adynerin|C08845	539.2980041	-1	[M+Na]+	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	227.1565229
Adynerin|C08845	534.3426041	-1	[M+NH4]+	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	226.8106147
Mulberrofuran A|C08846	393.2060596	-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	200.7536627
Mulberrofuran A|C08846	375.1954596	-1	[M+H-H2O]+	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	197.922218
Mulberrofuran A|C08846	415.1880596	-1	[M+Na]+	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	204.1214677
Mulberrofuran A|C08846	410.2326596	-1	[M+NH4]+	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	203.3707459
alpha-Antiarin|C08847	567.2800125	-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	230.5607827
alpha-Antiarin|C08847	549.2694125	-1	[M+H-H2O]+	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	229.4690095
alpha-Antiarin|C08847	589.2620125	-1	[M+Na]+	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	231.8111725
alpha-Antiarin|C08847	584.3066125	-1	[M+NH4]+	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	231.537173
Antioside|C08848	553.300748	-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	229.8085109
Antioside|C08848	535.290148	-1	[M+H-H2O]+	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	228.6369459
Antioside|C08848	575.282748	-1	[M+Na]+	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	231.1572615
Antioside|C08848	570.327348	-1	[M+NH4]+	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	230.8609974
Asclepin|C08849	575.2850979	-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	230.6210695
Asclepin|C08849	557.2744979	-1	[M+H-H2O]+	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	229.5866699
Asclepin|C08849	597.2670979	-1	[M+Na]+	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	231.8039564
Asclepin|C08849	592.3116979	-1	[M+NH4]+	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	231.5449307
Aspecioside|C08850	551.2850979	-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	229.3380888
Aspecioside|C08850	533.2744979	-1	[M+H-H2O]+	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	228.163548
Aspecioside|C08850	573.2670979	-1	[M+Na]+	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	230.6900556
Aspecioside|C08850	568.3116979	-1	[M+NH4]+	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	230.3931065
Bipindoside|C08851	553.300748	-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	230.0319815
Bipindoside|C08851	535.290148	-1	[M+H-H2O]+	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	228.8646896
Bipindoside|C08851	575.282748	-1	[M+Na]+	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	231.3755581
Bipindoside|C08851	570.327348	-1	[M+NH4]+	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	231.0804563
Bryophyllin A|C08852	473.2170182	-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	211.3065253
Bryophyllin A|C08852	455.2064182	-1	[M+H-H2O]+	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	209.4023998
Bryophyllin A|C08852	495.1990182	-1	[M+Na]+	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	213.5435383
Bryophyllin A|C08852	490.2436182	-1	[M+NH4]+	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	213.0476113
Bryotoxin A|C08853	619.2749271	-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	237.202482
Bryotoxin A|C08853	601.2643271	-1	[M+H-H2O]+	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	236.3291864
Bryotoxin A|C08853	641.2569271	-1	[M+Na]+	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	238.1895997
Bryotoxin A|C08853	636.3015271	-1	[M+NH4]+	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	237.9746183
Calactin|C08854	533.2745332	-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	225.0534969
Calactin|C08854	515.2639332	-1	[M+H-H2O]+	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	223.7788737
Calactin|C08854	555.2565332	-1	[M+Na]+	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	226.5265357
Calactin|C08854	550.3011332	-1	[M+NH4]+	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	226.2023998
Thevetin B|C08856	859.4322158	-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	274.953109
Thevetin B|C08856	841.4216158	-1	[M+H-H2O]+	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	275.3140731
Thevetin B|C08856	881.4142158	-1	[M+Na]+	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	274.4593319
Thevetin B|C08856	876.4588158	-1	[M+NH4]+	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	274.5757119
Cerbertin|C08857	605.2956626	-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	236.2173174
Cerbertin|C08857	587.2850626	-1	[M+H-H2O]+	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	235.3465217
Cerbertin|C08857	627.2776626	-1	[M+Na]+	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	237.2017946
Cerbertin|C08857	622.3222626	-1	[M+NH4]+	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	236.98737
Convallatoxin|C08858	551.2850979	-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	228.3781175
Convallatoxin|C08858	533.2744979	-1	[M+H-H2O]+	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	227.2076603
Convallatoxin|C08858	573.2670979	-1	[M+Na]+	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	229.7243937
Convallatoxin|C08858	568.3116979	-1	[M+NH4]+	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	229.4287951
Cymarin|C08859	549.3058333	-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	228.5426431
Cymarin|C08859	531.2952333	-1	[M+H-H2O]+	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	227.3611631
Cymarin|C08859	571.2878333	-1	[M+Na]+	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	229.9038022
Cymarin|C08859	566.3324333	-1	[M+NH4]+	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	229.6047118
Decoside|C08860	547.2901833	-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	227.9314014
Decoside|C08860	529.2795833	-1	[M+H-H2O]+	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	226.6589557
Decoside|C08860	569.2721833	-1	[M+Na]+	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	229.4031819
Decoside|C08860	564.3167833	-1	[M+NH4]+	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	229.0791946
Diginatin|C08861	797.4318219	-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	270.7501187
Diginatin|C08861	779.4212219	-1	[M+H-H2O]+	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	270.9485325
Diginatin|C08861	819.4138219	-1	[M+Na]+	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	270.4502514
Diginatin|C08861	814.4584219	-1	[M+NH4]+	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	270.5233526
Digitalin|C08862	713.3743069	-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	255.6951325
Digitalin|C08862	695.3637069	-1	[M+H-H2O]+	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	255.4631055
Digitalin|C08862	735.3563069	-1	[M+Na]+	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	255.9107535
Digitalin|C08862	730.4009069	-1	[M+NH4]+	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	255.8686038
Divaricoside|C08863	535.3265688	-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	228.4742061
Divaricoside|C08863	517.3159688	-1	[M+H-H2O]+	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	227.2146705
Divaricoside|C08863	557.3085688	-1	[M+Na]+	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	229.9314068
Divaricoside|C08863	552.3531688	-1	[M+NH4]+	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	229.6105939
Eriocarpin|C08865	563.2487123	-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	228.3404738
Eriocarpin|C08865	545.2381123	-1	[M+H-H2O]+	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	227.1943089
Eriocarpin|C08865	585.2307123	-1	[M+Na]+	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	229.6575257
Eriocarpin|C08865	580.2753123	-1	[M+NH4]+	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	229.3684733
Gitoxin|C08866	781.4369072	-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	269.3102756
Gitoxin|C08866	763.4263072	-1	[M+H-H2O]+	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	269.4503633
Gitoxin|C08866	803.4189072	-1	[M+Na]+	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	269.0812549
Gitoxin|C08866	798.4635072	-1	[M+NH4]+	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	269.1384195
Hellebrigenin 3-acetate|C08867	459.2377537	-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	209.7359827
Hellebrigenin 3-acetate|C08867	441.2271537	-1	[M+H-H2O]+	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	207.7996808
Hellebrigenin 3-acetate|C08867	481.2197537	-1	[M+Na]+	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	212.0122419
Hellebrigenin 3-acetate|C08867	476.2643537	-1	[M+NH4]+	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	211.5074715
Hellebrin|C08868	725.3379214	-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	254.1618614
Hellebrin|C08868	707.3273214	-1	[M+H-H2O]+	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	253.9720387
Hellebrin|C08868	747.3199214	-1	[M+Na]+	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	254.324491
Hellebrin|C08868	742.3645214	-1	[M+NH4]+	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	254.2944275
Helveticoside|C08869	535.2901833	-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	226.2063406
Helveticoside|C08869	517.2795833	-1	[M+H-H2O]+	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	224.9478268
Helveticoside|C08869	557.2721833	-1	[M+Na]+	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	227.6598135
Helveticoside|C08869	552.3167833	-1	[M+NH4]+	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	227.3400787
Labriformidin|C08870	561.2330623	-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	226.8911175
Labriformidin|C08870	543.2224623	-1	[M+H-H2O]+	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	225.7098346
Labriformidin|C08870	583.2150623	-1	[M+Na]+	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	228.25072
Labriformidin|C08870	578.2596623	-1	[M+NH4]+	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	227.952106
Labriformin|C08871	618.2367678	-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	234.6570269
Labriformin|C08871	600.2261678	-1	[M+H-H2O]+	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	233.8805098
Labriformin|C08871	640.2187678	-1	[M+Na]+	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	235.5283487
Labriformin|C08871	635.2633678	-1	[M+NH4]+	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	235.3392471
Lanceotoxin A|C08872	621.2905772	-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	237.2796132
Lanceotoxin A|C08872	603.2799772	-1	[M+H-H2O]+	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	236.4883972
Lanceotoxin A|C08872	643.2725772	-1	[M+Na]+	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	238.1682794
Lanceotoxin A|C08872	638.3171772	-1	[M+NH4]+	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	237.9753248
Lanceotoxin B|C08873	605.2956626	-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	236.1673259
Lanceotoxin B|C08873	587.2850626	-1	[M+H-H2O]+	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	235.2295732
Lanceotoxin B|C08873	627.2776626	-1	[M+Na]+	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	237.2338356
Lanceotoxin B|C08873	622.3222626	-1	[M+NH4]+	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	237.0008898
Musaroside|C08875	565.300748	-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	231.3063853
Musaroside|C08875	547.290148	-1	[M+H-H2O]+	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	230.1764208
Musaroside|C08875	587.282748	-1	[M+Na]+	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	232.6048102
Musaroside|C08875	582.327348	-1	[M+NH4]+	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	232.3198466
Neriifolin|C08876	535.3265688	-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	228.4178315
Neriifolin|C08876	517.3159688	-1	[M+H-H2O]+	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	227.1631523
Neriifolin|C08876	557.3085688	-1	[M+Na]+	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	229.8691755
Neriifolin|C08876	552.3531688	-1	[M+NH4]+	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	229.549676
Rhodexin A|C08877	537.3058333	-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	228.397273
Rhodexin A|C08877	519.2952333	-1	[M+H-H2O]+	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	227.1441839
Rhodexin A|C08877	559.2878333	-1	[M+Na]+	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	229.845003
Rhodexin A|C08877	554.3324333	-1	[M+NH4]+	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	229.5264784
Sarmentoloside|C08878	569.2956626	-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	231.6062884
Sarmentoloside|C08878	551.2850626	-1	[M+H-H2O]+	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	230.5424569
Sarmentoloside|C08878	591.2776626	-1	[M+Na]+	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	232.8230738
Sarmentoloside|C08878	586.3222626	-1	[M+NH4]+	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	232.5566013
Scillaren A|C08879	693.3480921	-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	252.8764706
Scillaren A|C08879	675.3374921	-1	[M+H-H2O]+	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	252.4920441
Scillaren A|C08879	715.3300921	-1	[M+Na]+	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	253.2757189
Scillaren A|C08879	710.3746921	-1	[M+NH4]+	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	253.1924056
Scilliroside|C08880	621.2905772	-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	238.447595
Scilliroside|C08880	603.2799772	-1	[M+H-H2O]+	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	237.5416435
Scilliroside|C08880	643.2725772	-1	[M+Na]+	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	239.4759491
Scilliroside|C08880	638.3171772	-1	[M+NH4]+	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	239.2515402
k-Strophanthoside|C08881	873.4114803	-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	274.6826942
k-Strophanthoside|C08881	855.4008803	-1	[M+H-H2O]+	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	275.1158743
k-Strophanthoside|C08881	895.3934803	-1	[M+Na]+	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	274.1006651
k-Strophanthoside|C08881	890.4380803	-1	[M+NH4]+	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	274.2369485
Thevetin A|C08882	873.4114803	-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	274.9230663
Thevetin A|C08882	855.4008803	-1	[M+H-H2O]+	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	275.3662267
Thevetin A|C08882	895.3934803	-1	[M+Na]+	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	274.3284181
Thevetin A|C08882	890.4380803	-1	[M+NH4]+	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	274.467588
Uscharidin|C08883	531.2588831	-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	223.7095149
Uscharidin|C08883	513.2482831	-1	[M+H-H2O]+	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	222.3980507
Uscharidin|C08883	553.2408831	-1	[M+Na]+	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	225.2271994
Uscharidin|C08883	548.2854831	-1	[M+NH4]+	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	224.8930304
Vernadigin|C08884	565.300748	-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	231.0454111
Vernadigin|C08884	547.290148	-1	[M+H-H2O]+	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	229.9446352
Vernadigin|C08884	587.282748	-1	[M+Na]+	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	232.3081982
Vernadigin|C08884	582.327348	-1	[M+NH4]+	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	232.0312691
Agavoside A|C08885	593.3684337	-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	239.1176895
Agavoside A|C08885	575.3578337	-1	[M+H-H2O]+	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	238.200859
Agavoside A|C08885	615.3504337	-1	[M+Na]+	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	240.1626933
Agavoside A|C08885	610.3950337	-1	[M+NH4]+	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	239.9342099
Asparagoside A|C08886	579.3891691	-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	238.42713
Asparagoside A|C08886	561.3785691	-1	[M+H-H2O]+	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	237.4745385
Asparagoside A|C08886	601.3711691	-1	[M+Na]+	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	239.516694
Asparagoside A|C08886	596.4157691	-1	[M+NH4]+	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	239.2780793
Avenacoside A|C08887	1063.53199	-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	303.2706497
Avenacoside A|C08887	1045.52139	-1	[M+H-H2O]+	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	303.8839575
Avenacoside A|C08887	1085.51399	-1	[M+Na]+	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	302.4885717
Avenacoside A|C08887	1080.55859	-1	[M+NH4]+	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	302.6680539
Convallagenin A|C08890	449.3261749	-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	213.3701677
Convallagenin A|C08890	431.3155749	-1	[M+H-H2O]+	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	211.4862519
Convallagenin A|C08890	471.3081749	-1	[M+Na]+	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	215.5876058
Convallagenin A|C08890	466.3527749	-1	[M+NH4]+	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	215.0956044
Convallamarogenin|C08891	431.3156102	-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	211.1242978
Convallamarogenin|C08891	413.3050102	-1	[M+H-H2O]+	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	209.0994827
Convallamarogenin|C08891	453.2976102	-1	[M+Na]+	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	213.5128556
Convallamarogenin|C08891	448.3422102	-1	[M+NH4]+	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	212.9823639
Convallasaponin A|C08893	581.3684337	-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	237.4907237
Convallasaponin A|C08893	563.3578337	-1	[M+H-H2O]+	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	236.5065434
Convallasaponin A|C08893	603.3504337	-1	[M+Na]+	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	238.6174133
Convallasaponin A|C08893	598.3950337	-1	[M+NH4]+	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	238.3705668
Deltonin|C08894	885.4842514	-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	280.7172963
Deltonin|C08894	867.4736514	-1	[M+H-H2O]+	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	281.0079308
Deltonin|C08894	907.4662514	-1	[M+Na]+	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	280.3142916
Deltonin|C08894	902.5108514	-1	[M+NH4]+	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	280.409738
Deltoside|C08895	1065.54764	-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	304.9292986
Deltoside|C08895	1047.53704	-1	[M+H-H2O]+	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	305.5468365
Deltoside|C08895	1087.52964	-1	[M+Na]+	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	304.1420223
Deltoside|C08895	1082.57424	-1	[M+NH4]+	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	304.3226797
Digitogenin|C08896	449.3261749	-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	214.1387586
Digitogenin|C08896	431.3155749	-1	[M+H-H2O]+	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	212.2590967
Digitogenin|C08896	471.3081749	-1	[M+Na]+	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	216.3502902
Digitogenin|C08896	466.3527749	-1	[M+NH4]+	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	215.8596888
Dioscin|C08897	869.4893368	-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	280.2298257
Dioscin|C08897	851.4787368	-1	[M+H-H2O]+	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	280.473716
Dioscin|C08897	891.4713368	-1	[M+Na]+	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	279.8832236
Dioscin|C08897	886.5159368	-1	[M+NH4]+	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	279.9660186
Diosgenin|C08898	415.3206955	-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	208.4440581
Diosgenin|C08898	397.3100955	-1	[M+H-H2O]+	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	206.3096989
Diosgenin|C08898	437.3026955	-1	[M+Na]+	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	210.9668383
Diosgenin|C08898	432.3472955	-1	[M+NH4]+	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	210.4060418
Gitogenin|C08899	433.3312602	-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	211.7999721
Gitogenin|C08899	415.3206602	-1	[M+H-H2O]+	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	209.8288983
Gitogenin|C08899	455.3132602	-1	[M+Na]+	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	214.123709
Gitogenin|C08899	450.3578602	-1	[M+NH4]+	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	213.6077548
Gitonin|C08900	1051.53199	-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	298.1804897
Gitonin|C08900	1033.52139	-1	[M+H-H2O]+	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	298.8413537
Gitonin|C08900	1073.51399	-1	[M+Na]+	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	297.3389669
Gitonin|C08900	1068.55859	-1	[M+NH4]+	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	297.5319824
Gracillin|C08901	885.4842514	-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	280.2490286
Gracillin|C08901	867.4736514	-1	[M+H-H2O]+	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	280.5274126
Gracillin|C08901	907.4662514	-1	[M+Na]+	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	279.8608649
Gracillin|C08901	902.5108514	-1	[M+NH4]+	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	279.9529765
Hecogenin|C08902	431.3156102	-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	209.8623568
Hecogenin|C08902	413.3050102	-1	[M+H-H2O]+	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	207.8339814
Hecogenin|C08902	453.2976102	-1	[M+Na]+	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	212.255259
Hecogenin|C08902	448.3422102	-1	[M+NH4]+	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	211.7237881
Officinalisnin I|C08904	921.5053808	-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	285.6226151
Officinalisnin I|C08904	903.4947808	-1	[M+H-H2O]+	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	286.0461321
Officinalisnin I|C08904	943.4873808	-1	[M+Na]+	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	285.0605709
Officinalisnin I|C08904	938.5319808	-1	[M+NH4]+	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	285.1915655
Osladin|C08905	887.4999015	-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	283.0678956
Osladin|C08905	869.4893015	-1	[M+H-H2O]+	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	283.3789404
Osladin|C08905	909.4819015	-1	[M+Na]+	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	282.6403197
Osladin|C08905	904.5265015	-1	[M+NH4]+	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	282.7412723
Parillin|C08906	1049.552725	-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	299.2219198
Parillin|C08906	1031.542125	-1	[M+H-H2O]+	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	299.7988099
Parillin|C08906	1071.534725	-1	[M+Na]+	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	298.4833509
Parillin|C08906	1066.579325	-1	[M+NH4]+	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	298.6531152
Protodioscin|C08907	1049.552725	-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	304.8869063
Protodioscin|C08907	1031.542125	-1	[M+H-H2O]+	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	305.476391
Protodioscin|C08907	1071.534725	-1	[M+Na]+	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	304.1330574
Protodioscin|C08907	1066.579325	-1	[M+NH4]+	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	304.3062576
Protogracillin|C08908	1065.54764	-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	304.5939472
Protogracillin|C08908	1047.53704	-1	[M+H-H2O]+	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	305.2027067
Protogracillin|C08908	1087.52964	-1	[M+Na]+	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	303.8172603
Protogracillin|C08908	1082.57424	-1	[M+NH4]+	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	303.9955426
Ruscogenin|C08909	431.3156102	-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	210.9128723
Ruscogenin|C08909	413.3050102	-1	[M+H-H2O]+	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	208.8661755
Ruscogenin|C08909	453.2976102	-1	[M+Na]+	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	213.3280341
Ruscogenin|C08909	448.3422102	-1	[M+NH4]+	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	212.7915554
Ruscoside|C08910	1049.516339	-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	301.4171011
Ruscoside|C08910	1031.505739	-1	[M+H-H2O]+	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	302.0623097
Ruscoside|C08910	1071.498339	-1	[M+Na]+	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	300.5940628
Ruscoside|C08910	1066.542939	-1	[M+NH4]+	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	300.7829715
Sarsasapogenin 3-O-4G-rhamnosylsophoroside|C08912	887.4999015	-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	280.2121386
Sarsasapogenin 3-O-4G-rhamnosylsophoroside|C08912	869.4893015	-1	[M+H-H2O]+	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	280.5283417
Sarsasapogenin 3-O-4G-rhamnosylsophoroside|C08912	909.4819015	-1	[M+Na]+	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	279.7788532
Sarsasapogenin 3-O-4G-rhamnosylsophoroside|C08912	904.5265015	-1	[M+NH4]+	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	279.8810367
Tigonin|C08915	1197.589898	-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	316.5316538
Tigonin|C08915	1179.579298	-1	[M+H-H2O]+	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	317.2574847
Tigonin|C08915	1219.571898	-1	[M+Na]+	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	315.6216582
Tigonin|C08915	1214.616498	-1	[M+NH4]+	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	315.8290752
Tokoronin|C08916	581.3684337	-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	236.8371527
Tokoronin|C08916	563.3578337	-1	[M+H-H2O]+	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	235.8201327
Tokoronin|C08916	603.3504337	-1	[M+Na]+	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	238.0032394
Tokoronin|C08916	598.3950337	-1	[M+NH4]+	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	237.7475777
Yamogenin 3-O-neohesperidoside|C08919	723.4314279	-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	260.388491
Yamogenin 3-O-neohesperidoside|C08919	705.4208279	-1	[M+H-H2O]+	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	260.1372001
Yamogenin 3-O-neohesperidoside|C08919	745.4134279	-1	[M+Na]+	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	260.6331619
Yamogenin 3-O-neohesperidoside|C08919	740.4580279	-1	[M+NH4]+	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	260.5839336
Abrusoside A|C08920	647.3789984	-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	245.5520898
Abrusoside A|C08920	629.3683984	-1	[M+H-H2O]+	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	244.889128
Abrusoside A|C08920	669.3609984	-1	[M+Na]+	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	246.2946119
Abrusoside A|C08920	664.4055984	-1	[M+NH4]+	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	246.133604
Aescin|C08921	1131.558204	-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	332.4155914
Aescin|C08921	1113.547604	-1	[M+H-H2O]+	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	332.7987784
Aescin|C08921	1153.540204	-1	[M+Na]+	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	331.9188664
Aescin|C08921	1148.584804	-1	[M+NH4]+	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	332.0335989
Aridanin|C08922	660.4470184	-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	255.8018151
Aridanin|C08922	642.4364184	-1	[M+H-H2O]+	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	255.182251
Aridanin|C08922	682.4290184	-1	[M+Na]+	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	256.5005065
Aridanin|C08922	677.4736184	-1	[M+NH4]+	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	256.3485038
Arvensoside A|C08923	943.5261163	-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	304.4883824
Arvensoside A|C08923	925.5155163	-1	[M+H-H2O]+	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	304.7135179
Arvensoside A|C08923	965.5081163	-1	[M+Na]+	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	304.1752946
Arvensoside A|C08923	960.5527163	-1	[M+NH4]+	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	304.2495192
Astragaloside III|C08924	785.4682074	-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	267.6630092
Astragaloside III|C08924	767.4576074	-1	[M+H-H2O]+	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	267.5937535
Astragaloside III|C08924	807.4502074	-1	[M+Na]+	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	267.6947376
Astragaloside III|C08924	802.4948074	-1	[M+NH4]+	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	267.6926239
Astrasieversianin XVI|C08925	931.5261163	-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	289.7045385
Astrasieversianin XVI|C08925	913.5155163	-1	[M+H-H2O]+	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	289.9487925
Astrasieversianin XVI|C08925	953.5081163	-1	[M+Na]+	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	289.3656965
Astrasieversianin XVI|C08925	948.5527163	-1	[M+NH4]+	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	289.445957
Avenacin A-1|C08926	1094.553059	-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	328.3681951
Avenacin A-1|C08926	1076.542459	-1	[M+H-H2O]+	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	328.7394426
Avenacin A-1|C08926	1116.535059	-1	[M+Na]+	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	327.8847459
Avenacin A-1|C08926	1111.579659	-1	[M+NH4]+	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	327.9966099
Avenacin B-2|C08927	1049.531596	-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	322.3110735
Avenacin B-2|C08927	1031.520996	-1	[M+H-H2O]+	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	322.6581123
Avenacin B-2|C08927	1071.513596	-1	[M+Na]+	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	321.8549924
Avenacin B-2|C08927	1066.558196	-1	[M+NH4]+	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	321.9608956
Mulberrofuran C|C08928	581.1806327	-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	242.8258349
Mulberrofuran C|C08928	563.1700327	-1	[M+H-H2O]+	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	241.1717427
Mulberrofuran C|C08928	603.1626327	-1	[M+Na]+	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	244.7576317
Mulberrofuran C|C08928	598.2072327	-1	[M+NH4]+	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	244.3305031
alpha-Pyrufuran|C08929	275.0914237	-1	[M+H]+	LZNMTWGKSPOPIR-UHFFFAOYSA-N	C15H14O5	COC1=C(C(=C(C2=C1C3=CC=CC=C3O2)OC)OC)O	Dibenzofurans	161.2208331
alpha-Pyrufuran|C08929	257.0808237	-1	[M+H-H2O]+	LZNMTWGKSPOPIR-UHFFFAOYSA-N	C15H14O5	COC1=C(C(=C(C2=C1C3=CC=CC=C3O2)OC)OC)O	Dibenzofurans	157.4557764
alpha-Pyrufuran|C08929	297.0734237	-1	[M+Na]+	LZNMTWGKSPOPIR-UHFFFAOYSA-N	C15H14O5	COC1=C(C(=C(C2=C1C3=CC=CC=C3O2)OC)OC)O	Dibenzofurans	165.7239521
alpha-Pyrufuran|C08929	292.1180237	-1	[M+NH4]+	LZNMTWGKSPOPIR-UHFFFAOYSA-N	C15H14O5	COC1=C(C(=C(C2=C1C3=CC=CC=C3O2)OC)OC)O	Dibenzofurans	164.7177236
Azukisaponin III|C08930	811.4474719	-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	275.7724952
Azukisaponin III|C08930	793.4368719	-1	[M+H-H2O]+	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	275.7106063
Azukisaponin III|C08930	833.4294719	-1	[M+Na]+	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	275.7982505
Azukisaponin III|C08930	828.4740719	-1	[M+NH4]+	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	275.7971942
Barringtogenol C|C08931	491.3731251	-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	220.2522693
Barringtogenol C|C08931	473.3625251	-1	[M+H-H2O]+	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	218.7774764
Barringtogenol C|C08931	513.3551251	-1	[M+Na]+	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	221.97915
Barringtogenol C|C08931	508.3997251	-1	[M+NH4]+	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	221.596883
Bayogenin 3-O-cellobioside|C08932	813.463122	-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	274.7944326
Bayogenin 3-O-cellobioside|C08932	795.452522	-1	[M+H-H2O]+	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	274.8038185
Bayogenin 3-O-cellobioside|C08932	835.445122	-1	[M+Na]+	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	274.7326992
Bayogenin 3-O-cellobioside|C08932	830.489722	-1	[M+NH4]+	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	274.7514113
Camellidin I|C08933	1147.553119	-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	330.9399334
Camellidin I|C08933	1129.542519	-1	[M+H-H2O]+	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	331.3631396
Camellidin I|C08933	1169.535119	-1	[M+Na]+	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	330.3955639
Camellidin I|C08933	1164.579719	-1	[M+NH4]+	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	330.5209214
Camellidin II|C08934	1105.542554	-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	318.8451805
Camellidin II|C08934	1087.531954	-1	[M+H-H2O]+	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	319.3112622
Camellidin II|C08934	1127.524554	-1	[M+Na]+	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	318.2462373
Camellidin II|C08934	1122.569154	-1	[M+NH4]+	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	318.3841101
Cimicifugoside|C08935	675.373913	-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	248.8443803
Cimicifugoside|C08935	657.363313	-1	[M+H-H2O]+	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	248.2889237
Cimicifugoside|C08935	697.355913	-1	[M+Na]+	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	249.4581371
Cimicifugoside|C08935	692.400513	-1	[M+NH4]+	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	249.3259193
Colubrin|C08936	941.5104662	-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	294.6356009
Colubrin|C08936	923.4998662	-1	[M+H-H2O]+	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	294.8103866
Colubrin|C08936	963.4924662	-1	[M+Na]+	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	294.3824741
Colubrin|C08936	958.5370662	-1	[M+NH4]+	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	294.4433245
Colubrinoside|C08937	983.5210309	-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	302.940568
Colubrinoside|C08937	965.5104309	-1	[M+H-H2O]+	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	303.1478821
Colubrinoside|C08937	1005.503031	-1	[M+Na]+	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	302.6507224
Colubrinoside|C08937	1000.547631	-1	[M+NH4]+	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	302.7195643
Cyclofoetoside B|C08939	933.5417664	-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	291.4349044
Cyclofoetoside B|C08939	915.5311664	-1	[M+H-H2O]+	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	291.71613
Cyclofoetoside B|C08939	955.5237664	-1	[M+Na]+	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	291.0512206
Cyclofoetoside B|C08939	950.5683664	-1	[M+NH4]+	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	291.141562
Desglucomusennin|C08940	869.4893368	-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	286.9594903
Desglucomusennin|C08940	851.4787368	-1	[M+H-H2O]+	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	287.0558791
Desglucomusennin|C08940	891.4713368	-1	[M+Na]+	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	286.7970175
Desglucomusennin|C08940	886.5159368	-1	[M+NH4]+	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	286.8379156
Dianoside A|C08941	811.4474719	-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	274.6329369
Dianoside A|C08941	793.4368719	-1	[M+H-H2O]+	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	274.6097563
Dianoside A|C08941	833.4294719	-1	[M+Na]+	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	274.6107448
Dianoside A|C08941	828.4740719	-1	[M+NH4]+	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	274.6205636
Echinocystic acid|C08942	473.3625604	-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	217.6749085
Echinocystic acid|C08942	455.3519604	-1	[M+H-H2O]+	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	216.0878187
Echinocystic acid|C08942	495.3445604	-1	[M+Na]+	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	219.5401737
Echinocystic acid|C08942	490.3891604	-1	[M+NH4]+	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	219.1265868
Flaccidin B|C08943	749.447078	-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	269.9118722
Flaccidin B|C08943	731.436478	-1	[M+H-H2O]+	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	269.6223587
Flaccidin B|C08943	771.429078	-1	[M+Na]+	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	270.212796
Flaccidin B|C08943	766.473678	-1	[M+NH4]+	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	270.1499682
Ginsenoside Re|C08944	947.5574164	-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	297.1455019
Ginsenoside Re|C08944	929.5468164	-1	[M+H-H2O]+	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	297.2915822
Ginsenoside Re|C08944	969.5394164	-1	[M+Na]+	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	296.9277005
Ginsenoside Re|C08944	964.5840164	-1	[M+NH4]+	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	296.9805603
Ginsenoside Rf|C08945	801.4995076	-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	271.8510045
Ginsenoside Rf|C08945	783.4889076	-1	[M+H-H2O]+	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	271.7052107
Ginsenoside Rf|C08945	823.4815076	-1	[M+Na]+	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	271.9782967
Ginsenoside Rf|C08945	818.5261076	-1	[M+NH4]+	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	271.9544356
Ginsenoside Rg1|C08946	801.4995076	-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	270.7812241
Ginsenoside Rg1|C08946	783.4889076	-1	[M+H-H2O]+	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	270.5951727
Ginsenoside Rg1|C08946	823.4815076	-1	[M+Na]+	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	270.9576355
Ginsenoside Rg1|C08946	818.5261076	-1	[M+NH4]+	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	270.9227038
Gymnemic acid I|C08947	807.4525573	-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	278.1862301
Gymnemic acid I|C08947	789.4419573	-1	[M+H-H2O]+	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	278.043932
Gymnemic acid I|C08947	829.4345573	-1	[M+Na]+	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	278.3102378
Gymnemic acid I|C08947	824.4791573	-1	[M+NH4]+	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	278.2870234
beta-Pyrufuran|C08948	275.0914237	-1	[M+H]+	XLCIGBDZQKRLPH-UHFFFAOYSA-N	C15H14O5	COC1=C(C(=C(C2=C1C3=CC=CC=C3O2)OC)O)OC	Dibenzofurans	161.2207378
beta-Pyrufuran|C08948	257.0808237	-1	[M+H-H2O]+	XLCIGBDZQKRLPH-UHFFFAOYSA-N	C15H14O5	COC1=C(C(=C(C2=C1C3=CC=CC=C3O2)OC)O)OC	Dibenzofurans	157.454093
beta-Pyrufuran|C08948	297.0734237	-1	[M+Na]+	XLCIGBDZQKRLPH-UHFFFAOYSA-N	C15H14O5	COC1=C(C(=C(C2=C1C3=CC=CC=C3O2)OC)O)OC	Dibenzofurans	165.7258028
beta-Pyrufuran|C08948	292.1180237	-1	[M+NH4]+	XLCIGBDZQKRLPH-UHFFFAOYSA-N	C15H14O5	COC1=C(C(=C(C2=C1C3=CC=CC=C3O2)OC)O)OC	Dibenzofurans	164.7191349
Gypenoside XXV|C08949	931.5261163	-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	291.5851047
Gypenoside XXV|C08949	913.5155163	-1	[M+H-H2O]+	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	291.7477978
Gypenoside XXV|C08949	953.5081163	-1	[M+Na]+	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	291.3456331
Gypenoside XXV|C08949	948.5527163	-1	[M+NH4]+	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	291.403511
Gypsogenin|C08950	471.3469103	-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	216.8340918
Gypsogenin|C08950	453.3363103	-1	[M+H-H2O]+	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	215.2142162
Gypsogenin|C08950	493.3289103	-1	[M+Na]+	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	218.7396118
Gypsogenin|C08950	488.3735103	-1	[M+NH4]+	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	218.3169281
Pseudorhodomyrtoxin|C08951	429.1908035	-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	202.750341
Pseudorhodomyrtoxin|C08951	411.1802035	-1	[M+H-H2O]+	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	200.3464333
Pseudorhodomyrtoxin|C08951	451.1728035	-1	[M+Na]+	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	205.5936995
Pseudorhodomyrtoxin|C08951	446.2174035	-1	[M+NH4]+	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	204.9614458
Gypsogenin 3-O-rhamnosylglucuronide|C08952	793.4369072	-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	274.9369385
Gypsogenin 3-O-rhamnosylglucuronide|C08952	775.4263072	-1	[M+H-H2O]+	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	274.8464214
Gypsogenin 3-O-rhamnosylglucuronide|C08952	815.4189072	-1	[M+Na]+	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	274.9959867
Gypsogenin 3-O-rhamnosylglucuronide|C08952	810.4635072	-1	[M+NH4]+	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	274.9875839
Hederagenin 3-O-arabinoside|C08953	605.4048192	-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	243.2801053
Hederagenin 3-O-arabinoside|C08953	587.3942192	-1	[M+H-H2O]+	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	242.4337394
Hederagenin 3-O-arabinoside|C08953	627.3868192	-1	[M+Na]+	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	244.2495794
Hederagenin 3-O-arabinoside|C08953	622.4314192	-1	[M+NH4]+	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	244.037118
alpha-Hederin|C08954	751.4627281	-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	269.6363006
alpha-Hederin|C08954	733.4521281	-1	[M+H-H2O]+	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	269.3919301
alpha-Hederin|C08954	773.4447281	-1	[M+Na]+	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	269.8817906
alpha-Hederin|C08954	768.4893281	-1	[M+NH4]+	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	269.8314905
beta-Hederin|C08955	735.4678135	-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	271.6533767
beta-Hederin|C08955	717.4572135	-1	[M+H-H2O]+	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	271.3429066
beta-Hederin|C08955	757.4498135	-1	[M+Na]+	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	271.9797494
beta-Hederin|C08955	752.4944135	-1	[M+NH4]+	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	271.9111981
Helianthoside A|C08956	1059.57346	-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	320.8829822
Helianthoside A|C08956	1041.56286	-1	[M+H-H2O]+	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	321.2894906
Helianthoside A|C08956	1081.55546	-1	[M+Na]+	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	320.3552793
Helianthoside A|C08956	1076.60006	-1	[M+NH4]+	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	320.4772349
Ilexolide A|C08957	587.3942545	-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	241.2616862
Ilexolide A|C08957	569.3836545	-1	[M+H-H2O]+	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	240.2933443
Ilexolide A|C08957	609.3762545	-1	[M+Na]+	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	242.3775912
Ilexolide A|C08957	604.4208545	-1	[M+NH4]+	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	242.1323569
Lemmatoxin|C08958	943.5261163	-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	300.207412
Lemmatoxin|C08958	925.5155163	-1	[M+H-H2O]+	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	300.4125258
Lemmatoxin|C08958	965.5081163	-1	[M+Na]+	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	299.9183662
Lemmatoxin|C08958	960.5527163	-1	[M+NH4]+	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	299.9872089
Medicagenic acid 3-O-triglucoside|C08959	989.4952101	-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	297.5563585
Medicagenic acid 3-O-triglucoside|C08959	971.4846101	-1	[M+H-H2O]+	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	298.0032277
Medicagenic acid 3-O-triglucoside|C08959	1011.47721	-1	[M+Na]+	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	296.9727529
Medicagenic acid 3-O-triglucoside|C08959	1006.52181	-1	[M+NH4]+	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	297.1079437
Musennin|C08960	1031.54216	-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	312.2483841
Musennin|C08960	1013.53156	-1	[M+H-H2O]+	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	312.6414291
Musennin|C08960	1053.52416	-1	[M+Na]+	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	311.7350797
Musennin|C08960	1048.56876	-1	[M+NH4]+	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	311.8539838
Notoginsenoside R1|C08961	933.5417664	-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	292.8573464
Notoginsenoside R1|C08961	915.5311664	-1	[M+H-H2O]+	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	292.9754614
Notoginsenoside R1|C08961	955.5237664	-1	[M+Na]+	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	292.6723754
Notoginsenoside R1|C08961	950.5683664	-1	[M+NH4]+	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	292.7179592
Olaxoside|C08962	941.5104662	-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	304.1136261
Olaxoside|C08962	923.4998662	-1	[M+H-H2O]+	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	304.374072
Olaxoside|C08962	963.4924662	-1	[M+Na]+	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	303.7567857
Olaxoside|C08962	958.5370662	-1	[M+NH4]+	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	303.8409354
Oleanoglycotoxin-A|C08963	943.5261163	-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	300.4752741
Oleanoglycotoxin-A|C08963	925.5155163	-1	[M+H-H2O]+	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	300.6768518
Oleanoglycotoxin-A|C08963	965.5081163	-1	[M+Na]+	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	300.1905812
Oleanoglycotoxin-A|C08963	960.5527163	-1	[M+NH4]+	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	300.2584392
Oleanoic acid 3-O-glucuronide|C08964	633.3997338	-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	250.0893843
Oleanoic acid 3-O-glucuronide|C08964	615.3891338	-1	[M+H-H2O]+	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	249.3662641
Oleanoic acid 3-O-glucuronide|C08964	655.3817338	-1	[M+Na]+	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	250.9105102
Oleanoic acid 3-O-glucuronide|C08964	650.4263338	-1	[M+NH4]+	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	250.7312889
Pfaffic acid|C08965	441.3363456	-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	211.2584592
Pfaffic acid|C08965	423.3257456	-1	[M+H-H2O]+	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	209.5042039
Pfaffic acid|C08965	463.3183456	-1	[M+Na]+	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	213.3242826
Pfaffic acid|C08965	458.3629456	-1	[M+NH4]+	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	212.8658214
Pfaffoside A|C08966	749.4106925	-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	263.9545677
Pfaffoside A|C08966	731.4000925	-1	[M+H-H2O]+	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	263.7928769
Pfaffoside A|C08966	771.3926925	-1	[M+Na]+	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	264.0954636
Pfaffoside A|C08966	766.4372925	-1	[M+NH4]+	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	264.0690926
Phytolaccoside B|C08968	665.3895631	-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	249.0761813
Phytolaccoside B|C08968	647.3789631	-1	[M+H-H2O]+	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	248.49759
Phytolaccoside B|C08968	687.3715631	-1	[M+Na]+	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	249.7192526
Phytolaccoside B|C08968	682.4161631	-1	[M+NH4]+	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	249.5803242
Pittoside A|C08969	769.4732928	-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	272.5220723
Pittoside A|C08969	751.4626928	-1	[M+H-H2O]+	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	272.4201726
Pittoside A|C08969	791.4552928	-1	[M+Na]+	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	272.5929896
Pittoside A|C08969	786.4998928	-1	[M+NH4]+	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	272.5821056
Primulasaponin|C08970	1105.57894	-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	324.7662172
Primulasaponin|C08970	1087.56834	-1	[M+H-H2O]+	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	325.1815128
Primulasaponin|C08970	1127.56094	-1	[M+Na]+	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	324.2309768
Primulasaponin|C08970	1122.60554	-1	[M+NH4]+	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	324.3543269
Propapyriogenin A2|C08971	485.3261749	-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	216.9325216
Propapyriogenin A2|C08971	467.3155749	-1	[M+H-H2O]+	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	215.346916
Propapyriogenin A2|C08971	507.3081749	-1	[M+Na]+	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	218.7935388
Propapyriogenin A2|C08971	502.3527749	-1	[M+NH4]+	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	218.3811423
Quillaic acid|C08972	487.3418249	-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	218.1749765
Quillaic acid|C08972	469.3312249	-1	[M+H-H2O]+	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	216.6311582
Quillaic acid|C08972	509.3238249	-1	[M+Na]+	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	219.9862821
Quillaic acid|C08972	504.3684249	-1	[M+NH4]+	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	219.5849676
Rotundioside B|C08973	1184.52793	-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	333.5629489
Rotundioside B|C08973	1166.51733	-1	[M+H-H2O]+	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	334.0863066
Rotundioside B|C08973	1206.50993	-1	[M+Na]+	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	332.8986256
Rotundioside B|C08973	1201.55453	-1	[M+NH4]+	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	333.0508043
Sainfuran|C08974	287.0914237	-1	[M+H]+	BVSPXSLCUKWRNP-UHFFFAOYSA-N	C16H14O5	COC1=CC(=C(C=C1)C2=CC3=CC(=C(C=C3O2)OC)O)O	2-arylbenzofuran flavonoids	166.5430239
Sainfuran|C08974	269.0808237	-1	[M+H-H2O]+	BVSPXSLCUKWRNP-UHFFFAOYSA-N	C16H14O5	COC1=CC(=C(C=C1)C2=CC3=CC(=C(C=C3O2)OC)O)O	2-arylbenzofuran flavonoids	162.8007168
Sainfuran|C08974	309.0734237	-1	[M+Na]+	BVSPXSLCUKWRNP-UHFFFAOYSA-N	C16H14O5	COC1=CC(=C(C=C1)C2=CC3=CC(=C(C=C3O2)OC)O)O	2-arylbenzofuran flavonoids	171.017958
Sainfuran|C08974	304.1180237	-1	[M+NH4]+	BVSPXSLCUKWRNP-UHFFFAOYSA-N	C16H14O5	COC1=CC(=C(C=C1)C2=CC3=CC(=C(C=C3O2)OC)O)O	2-arylbenzofuran flavonoids	170.018122
Saikosaponin A|C08975	781.4732928	-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	275.3627171
Saikosaponin A|C08975	763.4626928	-1	[M+H-H2O]+	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	275.2153193
Saikosaponin A|C08975	803.4552928	-1	[M+Na]+	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	275.4919935
Saikosaponin A|C08975	798.4998928	-1	[M+NH4]+	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	275.4676837
Saikosaponin BK1|C08976	927.5312017	-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	300.4859808
Saikosaponin BK1|C08976	909.5206017	-1	[M+H-H2O]+	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	300.6523346
Saikosaponin BK1|C08976	949.5132017	-1	[M+Na]+	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	300.2427834
Saikosaponin BK1|C08976	944.5578017	-1	[M+NH4]+	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	300.301431
Toxol|C08979	219.1015944	-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	149.372701
Toxol|C08979	201.0909944	-1	[M+H-H2O]+	KWZYQHQNOWRQRG-OLZOCXBDSA-N	C13H14O3	CC(=C)[C@H]1[C@@H](C2=C(O1)C=CC(=C2)C(=O)C)O	Acetophenones	145.3043513
Toxol|C08979	241.0835944	-1	[M+Na]+	KWZYQHQNOWRQRG-OLZOCXBDSA-N	C13H14O3	CC(=C)[C@H]1[C@@H](C2=C(O1)C=CC(=C2)C(=O)C)O	Acetophenones	154.2486585
Toxol|C08979	236.1281944	-1	[M+NH4]+	KWZYQHQNOWRQRG-OLZOCXBDSA-N	C13H14O3	CC(=C)[C@H]1[C@@H](C2=C(O1)C=CC(=C2)C(=O)C)O	Acetophenones	153.1581353
Soyasapogenol B|C08980	459.3832959	-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	217.2447618
Soyasapogenol B|C08980	441.3726959	-1	[M+H-H2O]+	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	215.6033661
Soyasapogenol B|C08980	481.3652959	-1	[M+Na]+	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	219.178619
Soyasapogenol B|C08980	476.4098959	-1	[M+NH4]+	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	218.7493497
Toxyl angelate|C08981	301.1434593	-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	171.1998976
Toxyl angelate|C08981	283.1328593	-1	[M+H-H2O]+	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	167.8841315
Toxyl angelate|C08981	323.1254593	-1	[M+Na]+	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	175.1556457
Toxyl angelate|C08981	318.1700593	-1	[M+NH4]+	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	174.2727049
Soyasaponin I|C08983	943.5261163	-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	302.4785762
Soyasaponin I|C08983	925.5155163	-1	[M+H-H2O]+	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	302.7007037
Soyasaponin I|C08983	965.5081163	-1	[M+Na]+	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	302.168476
Soyasaponin I|C08983	960.5527163	-1	[M+NH4]+	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	302.2420923
Spinasaponin A|C08984	795.4525573	-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	276.2249381
Spinasaponin A|C08984	777.4419573	-1	[M+H-H2O]+	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	276.1214287
Spinasaponin A|C08984	817.4345573	-1	[M+Na]+	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	276.3012597
Spinasaponin A|C08984	812.4791573	-1	[M+NH4]+	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	276.2888278
Thalicoside A|C08985	799.4838575	-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	267.546742
Thalicoside A|C08985	781.4732575	-1	[M+H-H2O]+	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	267.4875994
Thalicoside A|C08985	821.4658575	-1	[M+Na]+	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	267.5663554
Thalicoside A|C08985	816.5104575	-1	[M+NH4]+	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	267.5669501
Ursolic acid|C08988	457.3676458	-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	214.3315763
Ursolic acid|C08988	439.3570458	-1	[M+H-H2O]+	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	212.6089681
Ursolic acid|C08988	479.3496458	-1	[M+Na]+	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	216.3614085
Ursolic acid|C08988	474.3942458	-1	[M+NH4]+	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	215.9108067
Yiamoloside B|C08990	825.463122	-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	279.8803326
Yiamoloside B|C08990	807.452522	-1	[M+H-H2O]+	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	279.8805839
Yiamoloside B|C08990	847.445122	-1	[M+Na]+	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	279.8317738
Yiamoloside B|C08990	842.489722	-1	[M+NH4]+	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	279.8473224
Ziziphin|C08991	981.5417664	-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	311.1305755
Ziziphin|C08991	963.5311664	-1	[M+H-H2O]+	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	311.2889547
Ziziphin|C08991	1003.523766	-1	[M+Na]+	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	310.9012337
Ziziphin|C08991	998.5683664	-1	[M+NH4]+	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	310.9563635
Tremetone|C08992	203.1066798	-1	[M+H]+	UVYUUQGGBNKRFU-CYBMUJFWSA-N	C13H14O2	CC(=C)[C@H]1CC2=C(O1)C=CC(=C2)C(=O)C	Acetophenones	144.6050938
Tremetone|C08992	185.0960798	-1	[M+H-H2O]+	UVYUUQGGBNKRFU-CYBMUJFWSA-N	C13H14O2	CC(=C)[C@H]1CC2=C(O1)C=CC(=C2)C(=O)C	Acetophenones	140.3816539
Tremetone|C08992	225.0886798	-1	[M+Na]+	UVYUUQGGBNKRFU-CYBMUJFWSA-N	C13H14O2	CC(=C)[C@H]1CC2=C(O1)C=CC(=C2)C(=O)C	Acetophenones	149.6715046
Tremetone|C08992	220.1332798	-1	[M+NH4]+	UVYUUQGGBNKRFU-CYBMUJFWSA-N	C13H14O2	CC(=C)[C@H]1CC2=C(O1)C=CC(=C2)C(=O)C	Acetophenones	148.5379399
Vignafuran|C08993	271.096509	-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	162.2171941
Vignafuran|C08993	253.085909	-1	[M+H-H2O]+	YCDZKMJZSGRQML-UHFFFAOYSA-N	C16H14O4	COC1=CC2=C(C=C1)C=C(O2)C3=C(C=C(C=C3)O)OC	2-arylbenzofuran flavonoids	158.3072371
Vignafuran|C08993	293.078509	-1	[M+Na]+	YCDZKMJZSGRQML-UHFFFAOYSA-N	C16H14O4	COC1=CC2=C(C=C1)C=C(O2)C3=C(C=C(C=C3)O)OC	2-arylbenzofuran flavonoids	166.8975458
Vignafuran|C08993	288.123109	-1	[M+NH4]+	YCDZKMJZSGRQML-UHFFFAOYSA-N	C16H14O4	COC1=CC2=C(C=C1)C=C(O2)C3=C(C=C(C=C3)O)OC	2-arylbenzofuran flavonoids	165.8513302
Aloesin|C08994	395.1336825	-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	194.4236897
Aloesin|C08994	377.1230825	-1	[M+H-H2O]+	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	191.5499827
Aloesin|C08994	417.1156825	-1	[M+Na]+	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	197.8379026
Aloesin|C08994	412.1602825	-1	[M+NH4]+	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	197.0772164
Aurasperone D|C08995	557.1442472	-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	231.0310329
Aurasperone D|C08995	539.1336472	-1	[M+H-H2O]+	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	229.0670494
Aurasperone D|C08995	579.1262472	-1	[M+Na]+	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	233.3396644
Aurasperone D|C08995	574.1708472	-1	[M+NH4]+	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	232.8277262
Biflorin|C08996	355.1023823	-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	183.8216087
Biflorin|C08996	337.0917823	-1	[M+H-H2O]+	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	180.6337791
Biflorin|C08996	377.0843823	-1	[M+Na]+	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	187.6183056
Biflorin|C08996	372.1289823	-1	[M+NH4]+	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	186.771492
Butyrylmallotochromene|C08997	471.2013682	-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	211.505526
Butyrylmallotochromene|C08997	453.1907682	-1	[M+H-H2O]+	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	209.3083168
Butyrylmallotochromene|C08997	493.1833682	-1	[M+Na]+	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	214.0979737
Butyrylmallotochromene|C08997	488.2279682	-1	[M+NH4]+	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	213.5221448
Cannabichromene|C08998	315.2318804	-1	[M+H]+	UVOLYTDXHDXWJU-UHFFFAOYSA-N	C21H30O2	CCCCCC1=CC2=C(C=CC(O2)(C)CCC=C(C)C)C(=C1)O	1-benzopyrans	182.7047662
Cannabichromene|C08998	297.2212804	-1	[M+H-H2O]+	UVOLYTDXHDXWJU-UHFFFAOYSA-N	C21H30O2	CCCCCC1=CC2=C(C=CC(O2)(C)CCC=C(C)C)C(=C1)O	1-benzopyrans	179.4804413
Cannabichromene|C08998	337.2138804	-1	[M+Na]+	UVOLYTDXHDXWJU-UHFFFAOYSA-N	C21H30O2	CCCCCC1=CC2=C(C=CC(O2)(C)CCC=C(C)C)C(=C1)O	1-benzopyrans	186.5536606
Cannabichromene|C08998	332.2584804	-1	[M+NH4]+	UVOLYTDXHDXWJU-UHFFFAOYSA-N	C21H30O2	CCCCCC1=CC2=C(C=CC(O2)(C)CCC=C(C)C)C(=C1)O	1-benzopyrans	185.6943485
Capillarisin|C08999	317.0656028	-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	171.1698634
Capillarisin|C08999	299.0550028	-1	[M+H-H2O]+	NTKNGUAZSFAKEE-UHFFFAOYSA-N	C16H12O7	COC1=C(C=C2C(=C1O)C(=O)C=C(O2)OC3=CC=C(C=C3)O)O	Coumarins and derivatives	167.7597534
Capillarisin|C08999	339.0476028	-1	[M+Na]+	NTKNGUAZSFAKEE-UHFFFAOYSA-N	C16H12O7	COC1=C(C=C2C(=C1O)C(=O)C=C(O2)OC3=CC=C(C=C3)O)O	Coumarins and derivatives	175.2380067
Capillarisin|C08999	334.0922028	-1	[M+NH4]+	NTKNGUAZSFAKEE-UHFFFAOYSA-N	C16H12O7	COC1=C(C=C2C(=C1O)C(=O)C=C(O2)OC3=CC=C(C=C3)O)O	Coumarins and derivatives	174.3299938
Cimifugin|C09000	307.1176384	-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	170.2208881
Cimifugin|C09000	289.1070384	-1	[M+H-H2O]+	ATDBDSBKYKMRGZ-ZDUSSCGKSA-N	C16H18O6	CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2OC)C(=O)C=C(O3)CO)O	Furanochromones	166.7788009
Cimifugin|C09000	329.0996384	-1	[M+Na]+	ATDBDSBKYKMRGZ-ZDUSSCGKSA-N	C16H18O6	CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2OC)C(=O)C=C(O3)CO)O	Furanochromones	174.3296702
Cimifugin|C09000	324.1442384	-1	[M+NH4]+	ATDBDSBKYKMRGZ-ZDUSSCGKSA-N	C16H18O6	CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2OC)C(=O)C=C(O3)CO)O	Furanochromones	173.4123425
5,7-Dihydroxychromone|C09001	179.0339087	-1	[M+H]+	NYCXYKOXLNBYID-UHFFFAOYSA-N	C9H6O4	C1=COC2=CC(=CC(=C2C1=O)O)O	Chromones	136.2125901
5,7-Dihydroxychromone|C09001	161.0233087	-1	[M+H-H2O]+	NYCXYKOXLNBYID-UHFFFAOYSA-N	C9H6O4	C1=COC2=CC(=CC(=C2C1=O)O)O	Chromones	131.6227275
5,7-Dihydroxychromone|C09001	201.0159087	-1	[M+Na]+	NYCXYKOXLNBYID-UHFFFAOYSA-N	C9H6O4	C1=COC2=CC(=CC(=C2C1=O)O)O	Chromones	141.7272942
5,7-Dihydroxychromone|C09001	196.0605087	-1	[M+NH4]+	NYCXYKOXLNBYID-UHFFFAOYSA-N	C9H6O4	C1=COC2=CC(=CC(=C2C1=O)O)O	Chromones	140.4925773
8-(3,3-Dimethylallyl)spatheliachromene|C09002	327.1591094	-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	174.9096488
8-(3,3-Dimethylallyl)spatheliachromene|C09002	309.1485094	-1	[M+H-H2O]+	NVMMHCGADVNCFH-UHFFFAOYSA-N	C20H22O4	CC1=CC(=O)C2=C(O1)C(=C3C(=C2O)C=CC(O3)(C)C)CC=C(C)C	Pyranochromenes	171.5845276
8-(3,3-Dimethylallyl)spatheliachromene|C09002	349.1411094	-1	[M+Na]+	NVMMHCGADVNCFH-UHFFFAOYSA-N	C20H22O4	CC1=CC(=O)C2=C(O1)C(=C3C(=C2O)C=CC(O3)(C)C)CC=C(C)C	Pyranochromenes	178.8775071
8-(3,3-Dimethylallyl)spatheliachromene|C09002	344.1857094	-1	[M+NH4]+	NVMMHCGADVNCFH-UHFFFAOYSA-N	C20H22O4	CC1=CC(=O)C2=C(O1)C(=C3C(=C2O)C=CC(O3)(C)C)CC=C(C)C	Pyranochromenes	177.9917678
2,2-Dimethyl-8-prenylchromene 6-carboxylic acid|C09003	273.1485447	-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	162.1153754
2,2-Dimethyl-8-prenylchromene 6-carboxylic acid|C09003	255.1379447	-1	[M+H-H2O]+	MCQWYGYDCGLCJD-UHFFFAOYSA-N	C17H20O3	CC(=CCC1=C2C(=CC(=C1)C(=O)O)C=CC(O2)(C)C)C	2,2-dimethyl-1-benzopyrans	158.4210724
2,2-Dimethyl-8-prenylchromene 6-carboxylic acid|C09003	295.1305447	-1	[M+Na]+	MCQWYGYDCGLCJD-UHFFFAOYSA-N	C17H20O3	CC(=CCC1=C2C(=CC(=C1)C(=O)O)C=CC(O2)(C)C)C	2,2-dimethyl-1-benzopyrans	166.5349948
2,2-Dimethyl-8-prenylchromene 6-carboxylic acid|C09003	290.1751447	-1	[M+NH4]+	MCQWYGYDCGLCJD-UHFFFAOYSA-N	C17H20O3	CC(=CCC1=C2C(=CC(=C1)C(=O)O)C=CC(O2)(C)C)C	2,2-dimethyl-1-benzopyrans	165.5473139
Drummondin A|C09004	471.2013682	-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	211.5798818
Drummondin A|C09004	453.1907682	-1	[M+H-H2O]+	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	209.427313
Drummondin A|C09004	493.1833682	-1	[M+Na]+	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	214.1187659
Drummondin A|C09004	488.2279682	-1	[M+NH4]+	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	213.5549228
Encecalin|C09005	233.1172445	-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	150.9327059
Encecalin|C09005	215.1066445	-1	[M+H-H2O]+	WXVLCNREBFDEKS-UHFFFAOYSA-N	C14H16O3	CC(=O)C1=C(C=C2C(=C1)C=CC(O2)(C)C)OC	2,2-dimethyl-1-benzopyrans	146.8933123
Encecalin|C09005	255.0992445	-1	[M+Na]+	WXVLCNREBFDEKS-UHFFFAOYSA-N	C14H16O3	CC(=O)C1=C(C=C2C(=C1)C=CC(O2)(C)C)OC	2,2-dimethyl-1-benzopyrans	155.7736559
Encecalin|C09005	250.1438445	-1	[M+NH4]+	WXVLCNREBFDEKS-UHFFFAOYSA-N	C14H16O3	CC(=O)C1=C(C=C2C(=C1)C=CC(O2)(C)C)OC	2,2-dimethyl-1-benzopyrans	154.6909905
Eupatoriochromene|C09006	219.1015944	-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	147.2438612
Eupatoriochromene|C09006	201.0909944	-1	[M+H-H2O]+	SVUVYHFYZBCYRF-UHFFFAOYSA-N	C13H14O3	CC(=O)C1=C(C=C2C(=C1)C=CC(O2)(C)C)O	2,2-dimethyl-1-benzopyrans	143.0786466
Eupatoriochromene|C09006	241.0835944	-1	[M+Na]+	SVUVYHFYZBCYRF-UHFFFAOYSA-N	C13H14O3	CC(=O)C1=C(C=C2C(=C1)C=CC(O2)(C)C)O	2,2-dimethyl-1-benzopyrans	152.2386155
Eupatoriochromene|C09006	236.1281944	-1	[M+NH4]+	SVUVYHFYZBCYRF-UHFFFAOYSA-N	C13H14O3	CC(=O)C1=C(C=C2C(=C1)C=CC(O2)(C)C)O	2,2-dimethyl-1-benzopyrans	151.1212587
Flindersiachromone|C09007	251.1066798	-1	[M+H]+	VNZNWFQJBFLELF-UHFFFAOYSA-N	C17H14O2	C1=CC=C(C=C1)CCC2=CC(=O)C3=CC=CC=C3O2	Chromones	159.4406866
Flindersiachromone|C09007	233.0960798	-1	[M+H-H2O]+	VNZNWFQJBFLELF-UHFFFAOYSA-N	C17H14O2	C1=CC=C(C=C1)CCC2=CC(=O)C3=CC=CC=C3O2	Chromones	155.312052
Flindersiachromone|C09007	273.0886798	-1	[M+Na]+	VNZNWFQJBFLELF-UHFFFAOYSA-N	C17H14O2	C1=CC=C(C=C1)CCC2=CC(=O)C3=CC=CC=C3O2	Chromones	164.3892345
Flindersiachromone|C09007	268.1332798	-1	[M+NH4]+	VNZNWFQJBFLELF-UHFFFAOYSA-N	C17H14O2	C1=CC=C(C=C1)CCC2=CC(=O)C3=CC=CC=C3O2	Chromones	163.2824407
Frutinone A|C09008	265.0495588	-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	158.280593
Frutinone A|C09008	247.0389588	-1	[M+H-H2O]+	RFWULRHBGYKEEZ-UHFFFAOYSA-N	C16H8O4	C1=CC=C2C(=C1)C3=C(C(=O)C4=CC=CC=C4O3)C(=O)O2	Coumarins and derivatives	154.2276673
Frutinone A|C09008	287.0315588	-1	[M+Na]+	RFWULRHBGYKEEZ-UHFFFAOYSA-N	C16H8O4	C1=CC=C2C(=C1)C3=C(C(=O)C4=CC=CC=C4O3)C(=O)O2	Coumarins and derivatives	163.1357323
Frutinone A|C09008	282.0761588	-1	[M+NH4]+	RFWULRHBGYKEEZ-UHFFFAOYSA-N	C16H8O4	C1=CC=C2C(=C1)C3=C(C(=O)C4=CC=CC=C4O3)C(=O)O2	Coumarins and derivatives	162.0500897
Isobutyrylmallotochromene|C09009	471.2013682	-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	211.9992941
Isobutyrylmallotochromene|C09009	453.1907682	-1	[M+H-H2O]+	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	209.8084526
Isobutyrylmallotochromene|C09009	493.1833682	-1	[M+Na]+	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	214.5833078
Isobutyrylmallotochromene|C09009	488.2279682	-1	[M+NH4]+	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	214.0094437
Khellin|C09010	261.0757736	-1	[M+H]+	HSMPDPBYAYSOBC-UHFFFAOYSA-N	C14H12O5	CC1=CC(=O)C2=C(C3=C(C(=C2O1)OC)OC=C3)OC	Furanochromones	155.9862694
Khellin|C09010	243.0651736	-1	[M+H-H2O]+	HSMPDPBYAYSOBC-UHFFFAOYSA-N	C14H12O5	CC1=CC(=O)C2=C(C3=C(C(=C2O1)OC)OC=C3)OC	Furanochromones	152.0106683
Khellin|C09010	283.0577736	-1	[M+Na]+	HSMPDPBYAYSOBC-UHFFFAOYSA-N	C14H12O5	CC1=CC(=O)C2=C(C3=C(C(=C2O1)OC)OC=C3)OC	Furanochromones	160.7470426
Khellin|C09010	278.1023736	-1	[M+NH4]+	HSMPDPBYAYSOBC-UHFFFAOYSA-N	C14H12O5	CC1=CC(=O)C2=C(C3=C(C(=C2O1)OC)OC=C3)OC	Furanochromones	159.6826707
Khellol glucoside|C09011	409.112947	-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	193.8659469
Khellol glucoside|C09011	391.102347	-1	[M+H-H2O]+	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	191.2001621
Khellol glucoside|C09011	431.094947	-1	[M+Na]+	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	197.0252413
Khellol glucoside|C09011	426.139547	-1	[M+NH4]+	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	196.3221267
Lathodoratin|C09012	207.0652089	-1	[M+H]+	SCZKCXUGDWJJGV-UHFFFAOYSA-N	C11H10O4	CCC1=COC2=CC(=CC(=C2C1=O)O)O	Chromones	144.2640449
Lathodoratin|C09012	189.0546089	-1	[M+H-H2O]+	SCZKCXUGDWJJGV-UHFFFAOYSA-N	C11H10O4	CCC1=COC2=CC(=CC(=C2C1=O)O)O	Chromones	139.9738573
Lathodoratin|C09012	229.0472089	-1	[M+Na]+	SCZKCXUGDWJJGV-UHFFFAOYSA-N	C11H10O4	CCC1=COC2=CC(=CC(=C2C1=O)O)O	Chromones	149.4111044
Lathodoratin|C09012	224.0918089	-1	[M+NH4]+	SCZKCXUGDWJJGV-UHFFFAOYSA-N	C11H10O4	CCC1=COC2=CC(=CC(=C2C1=O)O)O	Chromones	148.2594387
Mallotochromene|C09013	443.170068	-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	204.7975417
Mallotochromene|C09013	425.159468	-1	[M+H-H2O]+	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	202.3499468
Mallotochromene|C09013	465.152068	-1	[M+Na]+	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	207.6933421
Mallotochromene|C09013	460.196668	-1	[M+NH4]+	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	207.0493506
5-O-Methylalloptaeroxylin|C09014	273.1121591	-1	[M+H]+	KADZFFQFRJPWDH-UHFFFAOYSA-N	C16H16O4	CC1=CC(=O)C2=C(C=C3C(=C2O1)C=CC(O3)(C)C)OC	Pyranochromenes	160.0822243
5-O-Methylalloptaeroxylin|C09014	255.1015591	-1	[M+H-H2O]+	KADZFFQFRJPWDH-UHFFFAOYSA-N	C16H16O4	CC1=CC(=O)C2=C(C=C3C(=C2O1)C=CC(O3)(C)C)OC	Pyranochromenes	156.184657
5-O-Methylalloptaeroxylin|C09014	295.0941591	-1	[M+Na]+	KADZFFQFRJPWDH-UHFFFAOYSA-N	C16H16O4	CC1=CC(=O)C2=C(C=C3C(=C2O1)C=CC(O3)(C)C)OC	Pyranochromenes	164.7484765
5-O-Methylalloptaeroxylin|C09014	290.1387591	-1	[M+NH4]+	KADZFFQFRJPWDH-UHFFFAOYSA-N	C16H16O4	CC1=CC(=O)C2=C(C=C3C(=C2O1)C=CC(O3)(C)C)OC	Pyranochromenes	163.7053406
Methylripariochromene A|C09015	263.1278092	-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	158.8606794
Methylripariochromene A|C09015	245.1172092	-1	[M+H-H2O]+	AVQQLPJWGXTKFZ-UHFFFAOYSA-N	C15H18O4	CC(=O)C1=C(C(=C2C(=C1)C=CC(O2)(C)C)OC)OC	2,2-dimethyl-1-benzopyrans	155.104429
Methylripariochromene A|C09015	285.1098092	-1	[M+Na]+	AVQQLPJWGXTKFZ-UHFFFAOYSA-N	C15H18O4	CC(=O)C1=C(C(=C2C(=C1)C=CC(O2)(C)C)OC)OC	2,2-dimethyl-1-benzopyrans	163.3546753
Methylripariochromene A|C09015	280.1544092	-1	[M+NH4]+	AVQQLPJWGXTKFZ-UHFFFAOYSA-N	C15H18O4	CC(=O)C1=C(C(=C2C(=C1)C=CC(O2)(C)C)OC)OC	2,2-dimethyl-1-benzopyrans	162.350348
5-O-Methylvisamminol|C09016	291.1227238	-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	166.4046463
5-O-Methylvisamminol|C09016	273.1121238	-1	[M+H-H2O]+	DGFLRNOCLJGHLY-ZDUSSCGKSA-N	C16H18O5	CC1=CC(=O)C2=C(C3=C(C=C2O1)O[C@@H](C3)C(C)(C)O)OC	Furanochromones	162.8151499
5-O-Methylvisamminol|C09016	313.1047238	-1	[M+Na]+	DGFLRNOCLJGHLY-ZDUSSCGKSA-N	C16H18O5	CC1=CC(=O)C2=C(C3=C(C=C2O1)O[C@@H](C3)C(C)(C)O)OC	Furanochromones	170.6939282
5-O-Methylvisamminol|C09016	308.1493238	-1	[M+NH4]+	DGFLRNOCLJGHLY-ZDUSSCGKSA-N	C16H18O5	CC1=CC(=O)C2=C(C3=C(C=C2O1)O[C@@H](C3)C(C)(C)O)OC	Furanochromones	169.7358583
Precocene I|C09017	191.1066798	-1	[M+H]+	CPTJXGLQLVPIGP-UHFFFAOYSA-N	C12H14O2	CC1(C=CC2=C(O1)C=C(C=C2)OC)C	Precocenes	138.7995215
Precocene I|C09017	173.0960798	-1	[M+H-H2O]+	CPTJXGLQLVPIGP-UHFFFAOYSA-N	C12H14O2	CC1(C=CC2=C(O1)C=C(C=C2)OC)C	Precocenes	134.344972
Precocene I|C09017	213.0886798	-1	[M+Na]+	CPTJXGLQLVPIGP-UHFFFAOYSA-N	C12H14O2	CC1(C=CC2=C(O1)C=C(C=C2)OC)C	Precocenes	144.1492511
Precocene I|C09017	208.1332798	-1	[M+NH4]+	CPTJXGLQLVPIGP-UHFFFAOYSA-N	C12H14O2	CC1(C=CC2=C(O1)C=C(C=C2)OC)C	Precocenes	142.9517034
Precocene II|C09018	221.1172445	-1	[M+H]+	PTIDGSWTMLSGAH-UHFFFAOYSA-N	C13H16O3	CC1(C=CC2=CC(=C(C=C2O1)OC)OC)C	2,2-dimethyl-1-benzopyrans	147.7949404
Precocene II|C09018	203.1066445	-1	[M+H-H2O]+	PTIDGSWTMLSGAH-UHFFFAOYSA-N	C13H16O3	CC1(C=CC2=CC(=C(C=C2O1)OC)OC)C	2,2-dimethyl-1-benzopyrans	143.648119
Precocene II|C09018	243.0992445	-1	[M+Na]+	PTIDGSWTMLSGAH-UHFFFAOYSA-N	C13H16O3	CC1(C=CC2=CC(=C(C=C2O1)OC)OC)C	2,2-dimethyl-1-benzopyrans	152.7673938
Precocene II|C09018	238.1438445	-1	[M+NH4]+	PTIDGSWTMLSGAH-UHFFFAOYSA-N	C13H16O3	CC1(C=CC2=CC(=C(C=C2O1)OC)OC)C	2,2-dimethyl-1-benzopyrans	151.6550495
1-Acetylaspidoalbidine|C09019	339.2067283	-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	182.0797248
1-Acetylaspidoalbidine|C09019	321.1961283	-1	[M+H-H2O]+	APHMCINPFLAAQH-NCYKPQTJSA-N	C21H26N2O2	CC(=O)N1[C@@H]2CC[C@@]34CCCN5[C@]3([C@]2(CC5)C6=CC=CC=C61)OCC4	Carbazoles	179.1696585
1-Acetylaspidoalbidine|C09019	361.1887283	-1	[M+Na]+	APHMCINPFLAAQH-NCYKPQTJSA-N	C21H26N2O2	CC(=O)N1[C@@H]2CC[C@@]34CCCN5[C@]3([C@]2(CC5)C6=CC=CC=C61)OCC4	Carbazoles	185.5411972
1-Acetylaspidoalbidine|C09019	356.2333283	-1	[M+NH4]+	APHMCINPFLAAQH-NCYKPQTJSA-N	C21H26N2O2	CC(=O)N1[C@@H]2CC[C@@]34CCCN5[C@]3([C@]2(CC5)C6=CC=CC=C61)OCC4	Carbazoles	184.7695855
Adifoline|C09020	425.1343511	-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	199.844605
Adifoline|C09020	407.1237511	-1	[M+H-H2O]+	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	197.2616843
Adifoline|C09020	447.1163511	-1	[M+Na]+	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	202.9041778
Adifoline|C09020	442.1609511	-1	[M+NH4]+	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	202.2234048
Affinine|C09021	325.1910782	-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	179.8164681
Affinine|C09021	307.1804782	-1	[M+H-H2O]+	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	176.5371299
Affinine|C09021	347.1730782	-1	[M+Na]+	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	183.727632
Affinine|C09021	342.2176782	-1	[M+NH4]+	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	182.854751
Affinisine|C09022	309.1961636	-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	177.3133184
Affinisine|C09022	291.1855636	-1	[M+H-H2O]+	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	173.983744
Affinisine|C09022	331.1781636	-1	[M+Na]+	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	181.2864601
Affinisine|C09022	326.2227636	-1	[M+NH4]+	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	180.3995459
Agroclavine|C09023	239.1542987	-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	155.2186119
Agroclavine|C09023	221.1436987	-1	[M+H-H2O]+	XJOOMMHNYOJWCZ-UKRRQHHQSA-N	C16H18N2	CC1=C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)C	Clavines and derivatives	151.2608848
Agroclavine|C09023	261.1362987	-1	[M+Na]+	XJOOMMHNYOJWCZ-UKRRQHHQSA-N	C16H18N2	CC1=C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)C	Clavines and derivatives	159.959695
Agroclavine|C09023	256.1808987	-1	[M+NH4]+	XJOOMMHNYOJWCZ-UKRRQHHQSA-N	C16H18N2	CC1=C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)C	Clavines and derivatives	158.8995591
Ajmalicine|C09024	353.1859928	-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	186.9805161
Ajmalicine|C09024	335.1753928	-1	[M+H-H2O]+	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	183.9417034
Ajmalicine|C09024	375.1679928	-1	[M+Na]+	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	190.5975804
Ajmalicine|C09024	370.2125928	-1	[M+NH4]+	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	189.7910432
Akuammicine|C09025	323.1754281	-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	178.2689145
Akuammicine|C09025	305.1648281	-1	[M+H-H2O]+	AGZMFTKKLPHOMT-ZSOFBXJNSA-N	C20H22N2O2	CC=C1CN2CC[C@@]34[C@@H]2C[C@@H]1C(=C3NC5=CC=CC=C45)C(=O)OC	Strychnos alkaloids	175.0404664
Akuammicine|C09025	345.1574281	-1	[M+Na]+	AGZMFTKKLPHOMT-ZSOFBXJNSA-N	C20H22N2O2	CC=C1CN2CC[C@@]34[C@@H]2C[C@@H]1C(=C3NC5=CC=CC=C45)C(=O)OC	Strychnos alkaloids	182.117944
Akuammicine|C09025	340.2020281	-1	[M+NH4]+	AGZMFTKKLPHOMT-ZSOFBXJNSA-N	C20H22N2O2	CC=C1CN2CC[C@@]34[C@@H]2C[C@@H]1C(=C3NC5=CC=CC=C45)C(=O)OC	Strychnos alkaloids	181.2590714
Akuammidine|C09026	353.1859928	-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	186.2509606
Akuammidine|C09026	335.1753928	-1	[M+H-H2O]+	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	183.2741326
Akuammidine|C09026	375.1679928	-1	[M+Na]+	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	189.7926877
Akuammidine|C09026	370.2125928	-1	[M+NH4]+	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	189.0031021
Akuammine|C09027	383.1965575	-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	190.1629158
Akuammine|C09027	365.1859575	-1	[M+H-H2O]+	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	187.4709498
Akuammine|C09027	405.1785575	-1	[M+Na]+	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	193.3587874
Akuammine|C09027	400.2231575	-1	[M+NH4]+	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	192.6469857
Alstonine|C09028	349.1546927	-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	184.9207652
Alstonine|C09028	331.1440927	-1	[M+H-H2O]+	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	181.7532343
Alstonine|C09028	371.1366927	-1	[M+Na]+	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	188.6944558
Alstonine|C09028	366.1812927	-1	[M+NH4]+	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	187.8526587
Ptaerochromenol|C09029	275.0914237	-1	[M+H]+	QLDUXSCWWAQMTC-UHFFFAOYSA-N	C15H14O5	CC1(C=CC2=C3C(=C(C=C2O1)O)C(=O)C=C(O3)CO)C	Pyranochromenes	161.2525812
Ptaerochromenol|C09029	257.0808237	-1	[M+H-H2O]+	QLDUXSCWWAQMTC-UHFFFAOYSA-N	C15H14O5	CC1(C=CC2=C3C(=C(C=C2O1)O)C(=O)C=C(O3)CO)C	Pyranochromenes	157.3988776
Ptaerochromenol|C09029	297.0734237	-1	[M+Na]+	QLDUXSCWWAQMTC-UHFFFAOYSA-N	C15H14O5	CC1(C=CC2=C3C(=C(C=C2O1)O)C(=O)C=C(O3)CO)C	Pyranochromenes	165.8644289
Ptaerochromenol|C09029	292.1180237	-1	[M+NH4]+	QLDUXSCWWAQMTC-UHFFFAOYSA-N	C15H14O5	CC1(C=CC2=C3C(=C(C=C2O1)O)C(=O)C=C(O3)CO)C	Pyranochromenes	164.8336399
Ptaeroglycol|C09030	291.0863383	-1	[M+H]+	IVVDHMXDSFGHMC-UHFFFAOYSA-N	C15H14O6	CC1=CC(=O)C2=C(C3=C(C=C2O1)OCC(C=C3)(CO)O)O	Benzoxepines	165.7727111
Ptaeroglycol|C09030	273.0757383	-1	[M+H-H2O]+	IVVDHMXDSFGHMC-UHFFFAOYSA-N	C15H14O6	CC1=CC(=O)C2=C(C3=C(C=C2O1)OCC(C=C3)(CO)O)O	Benzoxepines	162.0511115
Ptaeroglycol|C09030	313.0683383	-1	[M+Na]+	IVVDHMXDSFGHMC-UHFFFAOYSA-N	C15H14O6	CC1=CC(=O)C2=C(C3=C(C=C2O1)OCC(C=C3)(CO)O)O	Benzoxepines	170.2223795
Ptaeroglycol|C09030	308.1129383	-1	[M+NH4]+	IVVDHMXDSFGHMC-UHFFFAOYSA-N	C15H14O6	CC1=CC(=O)C2=C(C3=C(C=C2O1)OCC(C=C3)(CO)O)O	Benzoxepines	169.2282377
Pulverochromenol|C09031	327.1591094	-1	[M+H]+	GTKAFJOQXBXVJD-UHFFFAOYSA-N	C20H22O4	CC(=CCC1=C2C(=CC3=C1OC(C=C3)(C)C)C(=O)C=C(O2)CO)C	Pyranochromenes	175.7903652
Pulverochromenol|C09031	309.1485094	-1	[M+H-H2O]+	GTKAFJOQXBXVJD-UHFFFAOYSA-N	C20H22O4	CC(=CCC1=C2C(=CC3=C1OC(C=C3)(C)C)C(=O)C=C(O2)CO)C	Pyranochromenes	172.4816787
Pulverochromenol|C09031	349.1411094	-1	[M+Na]+	GTKAFJOQXBXVJD-UHFFFAOYSA-N	C20H22O4	CC(=CCC1=C2C(=CC3=C1OC(C=C3)(C)C)C(=O)C=C(O2)CO)C	Pyranochromenes	179.7380595
Pulverochromenol|C09031	344.1857094	-1	[M+NH4]+	GTKAFJOQXBXVJD-UHFFFAOYSA-N	C20H22O4	CC(=CCC1=C2C(=CC3=C1OC(C=C3)(C)C)C(=O)C=C(O2)CO)C	Pyranochromenes	178.8568756
Angustine|C09032	314.1288122	-1	[M+H]+	FACXQEOSOVJIPD-UHFFFAOYSA-N	C20H15N3O	C=CC1=C2C=C3C4=C(CCN3C(=O)C2=CN=C1)C5=CC=CC=C5N4	Beta carbolines	175.3746791
Angustine|C09032	296.1182122	-1	[M+H-H2O]+	FACXQEOSOVJIPD-UHFFFAOYSA-N	C20H15N3O	C=CC1=C2C=C3C4=C(CCN3C(=O)C2=CN=C1)C5=CC=CC=C5N4	Beta carbolines	171.8256765
Angustine|C09032	336.1108122	-1	[M+Na]+	FACXQEOSOVJIPD-UHFFFAOYSA-N	C20H15N3O	C=CC1=C2C=C3C4=C(CCN3C(=O)C2=CN=C1)C5=CC=CC=C5N4	Beta carbolines	179.6139617
Angustine|C09032	331.1554122	-1	[M+NH4]+	FACXQEOSOVJIPD-UHFFFAOYSA-N	C20H15N3O	C=CC1=C2C=C3C4=C(CCN3C(=O)C2=CN=C1)C5=CC=CC=C5N4	Beta carbolines	178.667216
Antirhine|C09033	297.1961636	-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	173.7703604
Antirhine|C09033	279.1855636	-1	[M+H-H2O]+	RYMNVEAAYOFGCI-DEYYWGMASA-N	C19H24N2O	C=C[C@@H](CO)[C@H]1CCN2CCC3=C([C@@H]2C1)NC4=CC=CC=C34	Beta carbolines	170.3301707
Antirhine|C09033	319.1781636	-1	[M+Na]+	RYMNVEAAYOFGCI-DEYYWGMASA-N	C19H24N2O	C=C[C@@H](CO)[C@H]1CCN2CCC3=C([C@@H]2C1)NC4=CC=CC=C34	Beta carbolines	177.8779494
Antirhine|C09033	314.2227636	-1	[M+NH4]+	RYMNVEAAYOFGCI-DEYYWGMASA-N	C19H24N2O	C=C[C@@H](CO)[C@H]1CCN2CCC3=C([C@@H]2C1)NC4=CC=CC=C34	Beta carbolines	176.9607836
Apodine|C09034	367.1652574	-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	186.6459498
Apodine|C09034	349.1546574	-1	[M+H-H2O]+	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	183.8742546
Apodine|C09034	389.1472574	-1	[M+Na]+	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	189.9371922
Apodine|C09034	384.1918574	-1	[M+NH4]+	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	189.2040801
Apovincamine|C09035	337.1910782	-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	181.2589593
Apovincamine|C09035	319.1804782	-1	[M+H-H2O]+	OZDNDGXASTWERN-CTNGQTDRSA-N	C21H24N2O2	CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4C(=C2)C(=O)OC	Eburnan-type alkaloids	178.1512639
Apovincamine|C09035	359.1730782	-1	[M+Na]+	OZDNDGXASTWERN-CTNGQTDRSA-N	C21H24N2O2	CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4C(=C2)C(=O)OC	Eburnan-type alkaloids	184.9611667
Apovincamine|C09035	354.2176782	-1	[M+NH4]+	OZDNDGXASTWERN-CTNGQTDRSA-N	C21H24N2O2	CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4C(=C2)C(=O)OC	Eburnan-type alkaloids	184.1353352
(-)-Apparicine|C09036	265.1699488	-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	162.3590976
(-)-Apparicine|C09036	247.1593488	-1	[M+H-H2O]+	LCVACABZTLIWCE-CRAFIKPXSA-N	C18H20N2	C/C=C\1/CN2CC[C@@H]1C(=C)C3=C(C2)C4=CC=CC=C4N3	Vallesaman alkaloids	158.5099102
(-)-Apparicine|C09036	287.1519488	-1	[M+Na]+	LCVACABZTLIWCE-CRAFIKPXSA-N	C18H20N2	C/C=C\1/CN2CC[C@@H]1C(=C)C3=C(C2)C4=CC=CC=C4N3	Vallesaman alkaloids	166.9672565
(-)-Apparicine|C09036	282.1965488	-1	[M+NH4]+	LCVACABZTLIWCE-CRAFIKPXSA-N	C18H20N2	C/C=C\1/CN2CC[C@@H]1C(=C)C3=C(C2)C4=CC=CC=C4N3	Vallesaman alkaloids	165.9371246
Aricine|C09037	383.1965575	-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	194.2849904
Aricine|C09037	365.1859575	-1	[M+H-H2O]+	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	191.5016226
Aricine|C09037	405.1785575	-1	[M+Na]+	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	197.590785
Aricine|C09037	400.2231575	-1	[M+NH4]+	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	196.8543618
Aspidoalbine|C09038	429.2384224	-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	200.5773878
Aspidoalbine|C09038	411.2278224	-1	[M+H-H2O]+	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	198.3902155
Aspidoalbine|C09038	451.2204224	-1	[M+Na]+	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	203.1586263
Aspidoalbine|C09038	446.2650224	-1	[M+NH4]+	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	202.5852273
Aspidodasycarpine|C09039	371.1965575	-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	188.4466861
Aspidodasycarpine|C09039	353.1859575	-1	[M+H-H2O]+	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	185.6450558
Aspidodasycarpine|C09039	393.1785575	-1	[M+Na]+	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	191.7747563
Aspidodasycarpine|C09039	388.2231575	-1	[M+NH4]+	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	191.0333141
Aspidofractine|C09040	367.2016429	-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	186.848034
Aspidofractine|C09040	349.1910429	-1	[M+H-H2O]+	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	184.1871209
Aspidofractine|C09040	389.1836429	-1	[M+Na]+	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	190.0052316
Aspidofractine|C09040	384.2282429	-1	[M+NH4]+	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	189.3022231
Aspidospermatine|C09041	339.2067283	-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	182.1014326
Aspidospermatine|C09041	321.1961283	-1	[M+H-H2O]+	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	179.0980502
Aspidospermatine|C09041	361.1887283	-1	[M+Na]+	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	185.6770372
Aspidospermatine|C09041	356.2333283	-1	[M+NH4]+	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	184.8796753
Aspidospermine|C09042	355.2380284	-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	186.924073
Aspidospermine|C09042	337.2274284	-1	[M+H-H2O]+	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	184.1609082
Aspidospermine|C09042	377.2200284	-1	[M+Na]+	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	190.2080478
Aspidospermine|C09042	372.2646284	-1	[M+NH4]+	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	189.4762727
Auricularine|C09043	495.3482477	-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	221.1348811
Auricularine|C09043	477.3376477	-1	[M+H-H2O]+	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	219.3007684
Auricularine|C09043	517.3302477	-1	[M+Na]+	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	223.2980865
Auricularine|C09043	512.3748477	-1	[M+NH4]+	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	222.8176791
Quinquangulin|C09044	287.0914237	-1	[M+H]+	RWYDRASBOZUJPY-UHFFFAOYSA-N	C16H14O5	CC1=CC(=O)C2=C(O1)C=C3C(=C(C=C(C3=C2O)O)OC)C	Naphthopyranones	163.8727389
Quinquangulin|C09044	269.0808237	-1	[M+H-H2O]+	RWYDRASBOZUJPY-UHFFFAOYSA-N	C16H14O5	CC1=CC(=O)C2=C(O1)C=C3C(=C(C=C(C3=C2O)O)OC)C	Naphthopyranones	160.1354804
Quinquangulin|C09044	309.0734237	-1	[M+Na]+	RWYDRASBOZUJPY-UHFFFAOYSA-N	C16H14O5	CC1=CC(=O)C2=C(O1)C=C3C(=C(C=C(C3=C2O)O)OC)C	Naphthopyranones	168.3417916
Quinquangulin|C09044	304.1180237	-1	[M+NH4]+	RWYDRASBOZUJPY-UHFFFAOYSA-N	C16H14O5	CC1=CC(=O)C2=C(O1)C=C3C(=C(C=C(C3=C2O)O)OC)C	Naphthopyranones	167.3432543
Baloxine|C09045	369.1809074	-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	187.5748185
Baloxine|C09045	351.1703074	-1	[M+H-H2O]+	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	184.8184282
Baloxine|C09045	391.1629074	-1	[M+Na]+	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	190.8476576
Baloxine|C09045	386.2075074	-1	[M+NH4]+	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	190.118667
Bleekerine|C09046	409.1758221	-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	198.7160561
Bleekerine|C09046	391.1652221	-1	[M+H-H2O]+	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	196.027204
Bleekerine|C09046	431.1578221	-1	[M+Na]+	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	201.9063887
Bleekerine|C09046	426.2024221	-1	[M+NH4]+	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	201.1960005
Rubrofusarin|C09047	273.0757736	-1	[M+H]+	FPNKCZKRICBAKG-UHFFFAOYSA-N	C15H12O5	CC1=CC(=O)C2=C(O1)C=C3C=C(C=C(C3=C2O)O)OC	Naphthopyranones	160.3609392
Rubrofusarin|C09047	255.0651736	-1	[M+H-H2O]+	FPNKCZKRICBAKG-UHFFFAOYSA-N	C15H12O5	CC1=CC(=O)C2=C(O1)C=C3C=C(C=C(C3=C2O)O)OC	Naphthopyranones	156.4760857
Rubrofusarin|C09047	295.0577736	-1	[M+Na]+	FPNKCZKRICBAKG-UHFFFAOYSA-N	C15H12O5	CC1=CC(=O)C2=C(O1)C=C3C=C(C=C(C3=C2O)O)OC	Naphthopyranones	165.0104117
Rubrofusarin|C09047	290.1023736	-1	[M+NH4]+	FPNKCZKRICBAKG-UHFFFAOYSA-N	C15H12O5	CC1=CC(=O)C2=C(O1)C=C3C=C(C=C(C3=C2O)O)OC	Naphthopyranones	163.9711797
Spathelia bischromene|C09048	325.1434593	-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	173.5829665
Spathelia bischromene|C09048	307.1328593	-1	[M+H-H2O]+	CUFLINMPEWUGEH-UHFFFAOYSA-N	C20H20O4	CC1=CC(=O)C2=C(O1)C3=C(C4=C2OC(C=C4)(C)C)OC(C=C3)(C)C	Pyranochromenes	170.1517719
Spathelia bischromene|C09048	347.1254593	-1	[M+Na]+	CUFLINMPEWUGEH-UHFFFAOYSA-N	C20H20O4	CC1=CC(=O)C2=C(O1)C3=C(C4=C2OC(C=C4)(C)C)OC(C=C3)(C)C	Pyranochromenes	177.6803056
Spathelia bischromene|C09048	342.1700593	-1	[M+NH4]+	CUFLINMPEWUGEH-UHFFFAOYSA-N	C20H20O4	CC1=CC(=O)C2=C(O1)C3=C(C4=C2OC(C=C4)(C)C)OC(C=C3)(C)C	Pyranochromenes	176.765378
Visnagin|C09049	231.0652089	-1	[M+H]+	NZVQLVGOZRELTG-UHFFFAOYSA-N	C13H10O4	CC1=CC(=O)C2=C(O1)C=C3C(=C2OC)C=CO3	Furanochromones	148.2492289
Visnagin|C09049	213.0546089	-1	[M+H-H2O]+	NZVQLVGOZRELTG-UHFFFAOYSA-N	C13H10O4	CC1=CC(=O)C2=C(O1)C=C3C(=C2OC)C=CO3	Furanochromones	143.9958295
Visnagin|C09049	253.0472089	-1	[M+Na]+	NZVQLVGOZRELTG-UHFFFAOYSA-N	C13H10O4	CC1=CC(=O)C2=C(O1)C=C3C(=C2OC)C=CO3	Furanochromones	153.3504952
Visnagin|C09049	248.0918089	-1	[M+NH4]+	NZVQLVGOZRELTG-UHFFFAOYSA-N	C13H10O4	CC1=CC(=O)C2=C(O1)C=C3C(=C2OC)C=CO3	Furanochromones	152.2092357
Bonafousine|C09050	565.3173415	-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	237.0503474
Bonafousine|C09050	547.3067415	-1	[M+H-H2O]+	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	235.5828204
Bonafousine|C09050	587.2993415	-1	[M+Na]+	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	238.7615269
Bonafousine|C09050	582.3439415	-1	[M+NH4]+	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	238.3834502
Borrecapine|C09051	309.1961636	-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	177.5190764
Borrecapine|C09051	291.1855636	-1	[M+H-H2O]+	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	174.09773
Borrecapine|C09051	331.1781636	-1	[M+Na]+	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	181.6048871
Borrecapine|C09051	326.2227636	-1	[M+NH4]+	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	180.6925121
Borreline|C09052	267.1492133	-1	[M+H]+	WQTYIKZACFUZJB-SJORKVTESA-N	C17H18N2O	CC1=N[C@@H]([C@@](C1)(C)C=C)C(=O)C2=CNC3=CC=CC=C32	Indoles	163.0716701
Borreline|C09052	249.1386133	-1	[M+H-H2O]+	WQTYIKZACFUZJB-SJORKVTESA-N	C17H18N2O	CC1=N[C@@H]([C@@](C1)(C)C=C)C(=O)C2=CNC3=CC=CC=C32	Indoles	159.2415633
Borreline|C09052	289.1312133	-1	[M+Na]+	WQTYIKZACFUZJB-SJORKVTESA-N	C17H18N2O	CC1=N[C@@H]([C@@](C1)(C)C=C)C(=O)C2=CNC3=CC=CC=C32	Indoles	167.6559707
Borreline|C09052	284.1758133	-1	[M+NH4]+	WQTYIKZACFUZJB-SJORKVTESA-N	C17H18N2O	CC1=N[C@@H]([C@@](C1)(C)C=C)C(=O)C2=CNC3=CC=CC=C32	Indoles	166.6312714
Alloimperatorin|C09053	271.096509	-1	[M+H]+	KDXVVZMYSLWJMA-UHFFFAOYSA-N	C16H14O4	CC(=CCC1=C2C=CC(=O)OC2=C(C3=C1C=CO3)O)C	8-hydroxypsoralens	160.163783
Alloimperatorin|C09053	253.085909	-1	[M+H-H2O]+	KDXVVZMYSLWJMA-UHFFFAOYSA-N	C16H14O4	CC(=CCC1=C2C=CC(=O)OC2=C(C3=C1C=CO3)O)C	8-hydroxypsoralens	156.3957184
Alloimperatorin|C09053	293.078509	-1	[M+Na]+	KDXVVZMYSLWJMA-UHFFFAOYSA-N	C16H14O4	CC(=CCC1=C2C=CC(=O)OC2=C(C3=C1C=CO3)O)C	8-hydroxypsoralens	164.6712224
Alloimperatorin|C09053	288.123109	-1	[M+NH4]+	KDXVVZMYSLWJMA-UHFFFAOYSA-N	C16H14O4	CC(=CCC1=C2C=CC(=O)OC2=C(C3=C1C=CO3)O)C	8-hydroxypsoralens	163.6639579
Borrerine|C09054	241.1699488	-1	[M+H]+	RCNFEGDNDAQFRX-UHFFFAOYSA-N	C16H20N2	CC(=CC1C2=C(CCN1C)C3=CC=CC=C3N2)C	Harmala alkaloids	155.5610172
Borrerine|C09054	223.1593488	-1	[M+H-H2O]+	RCNFEGDNDAQFRX-UHFFFAOYSA-N	C16H20N2	CC(=CC1C2=C(CCN1C)C3=CC=CC=C3N2)C	Harmala alkaloids	151.6009251
Borrerine|C09054	263.1519488	-1	[M+Na]+	RCNFEGDNDAQFRX-UHFFFAOYSA-N	C16H20N2	CC(=CC1C2=C(CCN1C)C3=CC=CC=C3N2)C	Harmala alkaloids	160.3051087
Borrerine|C09054	258.1965488	-1	[M+NH4]+	RCNFEGDNDAQFRX-UHFFFAOYSA-N	C16H20N2	CC(=CC1C2=C(CCN1C)C3=CC=CC=C3N2)C	Harmala alkaloids	159.2442826
6-Acetylpicropolin|C09055	461.1806327	-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	204.030645
6-Acetylpicropolin|C09055	443.1700327	-1	[M+H-H2O]+	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	201.9332031
6-Acetylpicropolin|C09055	483.1626327	-1	[M+Na]+	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	206.501045
6-Acetylpicropolin|C09055	478.2072327	-1	[M+NH4]+	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	205.9527551
Ammoresinol|C09056	383.2217097	-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	201.0912404
Ammoresinol|C09056	365.2111097	-1	[M+H-H2O]+	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	198.3282531
Ammoresinol|C09056	405.2037097	-1	[M+Na]+	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	204.3772159
Ammoresinol|C09056	400.2483097	-1	[M+NH4]+	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	203.6447749
Acutilol A|C09057	305.2475305	-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	177.8585308
Acutilol A|C09057	287.2369305	-1	[M+H-H2O]+	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	174.6707083
Acutilol A|C09057	327.2295305	-1	[M+Na]+	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	181.6607167
Acutilol A|C09057	322.2741305	-1	[M+NH4]+	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	180.8121414
Ajugarin I|C09058	435.2377537	-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	201.4106731
Ajugarin I|C09058	417.2271537	-1	[M+H-H2O]+	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	199.2458683
Ajugarin I|C09058	457.2197537	-1	[M+Na]+	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	203.9665322
Ajugarin I|C09058	452.2643537	-1	[M+NH4]+	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	203.3986693
Alectrol|C09059	389.1595033	-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	190.8872945
Alectrol|C09059	371.1489033	-1	[M+H-H2O]+	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	188.3360065
Alectrol|C09059	411.1415033	-1	[M+Na]+	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	193.9094951
Alectrol|C09059	406.1861033	-1	[M+NH4]+	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	193.2370303
Angelicin|C09060	187.0389941	-1	[M+H]+	XDROKJSWHURZGO-UHFFFAOYSA-N	C11H6O3	C1=CC2=C(C=CO2)C3=C1C=CC(=O)O3	Angular furanocoumarins	137.2980468
Angelicin|C09060	169.0283941	-1	[M+H-H2O]+	XDROKJSWHURZGO-UHFFFAOYSA-N	C11H6O3	C1=CC2=C(C=CO2)C3=C1C=CC(=O)O3	Angular furanocoumarins	132.6742751
Angelicin|C09060	209.0209941	-1	[M+Na]+	XDROKJSWHURZGO-UHFFFAOYSA-N	C11H6O3	C1=CC2=C(C=CO2)C3=C1C=CC(=O)O3	Angular furanocoumarins	142.8541368
Angelicin|C09060	204.0655941	-1	[M+NH4]+	XDROKJSWHURZGO-UHFFFAOYSA-N	C11H6O3	C1=CC2=C(C=CO2)C3=C1C=CC(=O)O3	Angular furanocoumarins	141.6100903
Allogibberic acid|C09061	285.1485447	-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	166.4401909
Allogibberic acid|C09061	267.1379447	-1	[M+H-H2O]+	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	163.0333126
Allogibberic acid|C09061	307.1305447	-1	[M+Na]+	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	170.5075426
Allogibberic acid|C09061	302.1751447	-1	[M+NH4]+	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	169.5994076
Antheridic acid|C09062	347.1489386	-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	179.897983
Antheridic acid|C09062	329.1383386	-1	[M+H-H2O]+	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	177.0841851
Antheridic acid|C09062	369.1309386	-1	[M+Na]+	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	183.2406103
Antheridic acid|C09062	364.1755386	-1	[M+NH4]+	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	182.4959169
Asebotoxin II|C09063	409.2584892	-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	199.0696445
Asebotoxin II|C09063	391.2478892	-1	[M+H-H2O]+	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	196.9422449
Asebotoxin II|C09063	431.2404892	-1	[M+Na]+	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	201.5790167
Asebotoxin II|C09063	426.2850892	-1	[M+NH4]+	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	201.0217144
Atractyloside|C09064	803.141791	-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	252.6592001
Atractyloside|C09064	785.131191	-1	[M+H-H2O]+	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	252.5741897
Atractyloside|C09064	825.123791	-1	[M+Na]+	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	252.6924198
Atractyloside|C09064	820.168391	-1	[M+NH4]+	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	252.6916652
Baliospermin|C09065	563.357869	-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	232.5662494
Baliospermin|C09065	545.347269	-1	[M+H-H2O]+	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	231.6145748
Baliospermin|C09065	585.339869	-1	[M+Na]+	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	233.65227
Baliospermin|C09065	580.384469	-1	[M+NH4]+	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	233.4146869
Cafestol|C09066	317.211145	-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	179.1215806
Cafestol|C09066	299.200545	-1	[M+H-H2O]+	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	176.1565311
Cafestol|C09066	339.193145	-1	[M+Na]+	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	182.6506106
Cafestol|C09066	334.237745	-1	[M+NH4]+	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	181.8637288
Callicarpone|C09067	333.2060596	-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	179.088999
Callicarpone|C09067	315.1954596	-1	[M+H-H2O]+	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	176.2460371
Callicarpone|C09067	355.1880596	-1	[M+Na]+	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	182.4703996
Callicarpone|C09067	350.2326596	-1	[M+NH4]+	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	181.7166618
Candletoxin A|C09068	609.3058333	-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	237.2084424
Candletoxin A|C09068	591.2952333	-1	[M+H-H2O]+	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	236.1590695
Candletoxin A|C09068	631.2878333	-1	[M+Na]+	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	238.414234
Candletoxin A|C09068	626.3324333	-1	[M+NH4]+	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	238.1495999
Carnosol|C09069	331.1904095	-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	178.8536748
Carnosol|C09069	313.1798095	-1	[M+H-H2O]+	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	175.8699831
Carnosol|C09069	353.1724095	-1	[M+Na]+	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	182.4050276
Carnosol|C09069	348.2170095	-1	[M+NH4]+	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	181.6131541
Caryoptin|C09070	493.243233	-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	212.5030503
Caryoptin|C09070	475.232633	-1	[M+H-H2O]+	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	210.7203218
Caryoptin|C09070	515.225233	-1	[M+Na]+	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	214.5936033
Caryoptin|C09070	510.269833	-1	[M+NH4]+	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	214.1305253
Cascarillin|C09071	409.2221036	-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	197.6329155
Cascarillin|C09071	391.2115036	-1	[M+H-H2O]+	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	195.2031733
Cascarillin|C09071	431.2041036	-1	[M+Na]+	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	200.509049
Cascarillin|C09071	426.2487036	-1	[M+NH4]+	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	199.8692894
2,7,11-Cembratrien-4,6-diol|C09072	307.2631806	-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	178.7905064
2,7,11-Cembratrien-4,6-diol|C09072	289.2525806	-1	[M+H-H2O]+	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	175.5263452
2,7,11-Cembratrien-4,6-diol|C09072	329.2451806	-1	[M+Na]+	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	182.6888929
2,7,11-Cembratrien-4,6-diol|C09072	324.2897806	-1	[M+NH4]+	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	181.8183416
Chasmanthin|C09073	375.1438532	-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	188.4034437
Chasmanthin|C09073	357.1332532	-1	[M+H-H2O]+	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	185.6810602
Chasmanthin|C09073	397.1258532	-1	[M+Na]+	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	191.6345879
Chasmanthin|C09073	392.1704532	-1	[M+NH4]+	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	190.9150138
Clerodendrin A|C09074	607.2749271	-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	233.5343961
Clerodendrin A|C09074	589.2643271	-1	[M+H-H2O]+	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	232.4840006
Clerodendrin A|C09074	629.2569271	-1	[M+Na]+	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	234.7385173
Clerodendrin A|C09074	624.3015271	-1	[M+NH4]+	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	234.4745392
Clerodin|C09075	435.2377537	-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	201.7347022
Clerodin|C09075	417.2271537	-1	[M+H-H2O]+	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	199.5571173
Clerodin|C09075	457.2197537	-1	[M+Na]+	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	204.3052144
Clerodin|C09075	452.2643537	-1	[M+NH4]+	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	203.7341392
Coleonol|C09076	411.2377537	-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	195.2193607
Coleonol|C09076	393.2271537	-1	[M+H-H2O]+	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	192.9203689
Coleonol|C09076	433.2197537	-1	[M+Na]+	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	197.937343
Coleonol|C09076	428.2643537	-1	[M+NH4]+	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	197.3330955
Columbin|C09077	359.1489386	-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	185.3661571
Columbin|C09077	341.1383386	-1	[M+H-H2O]+	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	182.4418594
Columbin|C09077	381.1309386	-1	[M+Na]+	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	188.8437297
Columbin|C09077	376.1755386	-1	[M+NH4]+	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	188.068609
Cotylenin F|C09078	627.373913	-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	242.855324
Cotylenin F|C09078	609.363313	-1	[M+H-H2O]+	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	242.0876625
Cotylenin F|C09078	649.355913	-1	[M+Na]+	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	243.7189365
Cotylenin F|C09078	644.400513	-1	[M+NH4]+	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	243.5312752
Cyathin A3|C09079	319.2267951	-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	178.4519092
Cyathin A3|C09079	301.2161951	-1	[M+H-H2O]+	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	175.4970902
Cyathin A3|C09079	341.2087951	-1	[M+Na]+	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	181.9698548
Cyathin A3|C09079	336.2533951	-1	[M+NH4]+	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	181.1853367
Daphnetoxin|C09080	483.2013682	-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	211.1492706
Daphnetoxin|C09080	465.1907682	-1	[M+H-H2O]+	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	209.2042528
Daphnetoxin|C09080	505.1833682	-1	[M+Na]+	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	213.4354662
Daphnetoxin|C09080	500.2279682	-1	[M+NH4]+	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	212.9285217
7beta,12alpha-Dihydroxykaurenolide|C09081	333.2060596	-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	181.7406397
7beta,12alpha-Dihydroxykaurenolide|C09081	315.1954596	-1	[M+H-H2O]+	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	178.9204634
7beta,12alpha-Dihydroxykaurenolide|C09081	355.1880596	-1	[M+Na]+	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	185.0932182
7beta,12alpha-Dihydroxykaurenolide|C09081	350.2326596	-1	[M+NH4]+	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	184.3460745
Borreverine|C09082	481.3325976	-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	218.2952794
Borreverine|C09082	463.3219976	-1	[M+H-H2O]+	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	216.3546264
Borreverine|C09082	503.3145976	-1	[M+Na]+	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	220.5848037
Borreverine|C09082	498.3591976	-1	[M+NH4]+	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	220.076279
Brevicolline|C09083	266.1651978	-1	[M+H]+	DIZAFWUMCZPYGF-HNNXBMFYSA-N	C17H19N3	CC1=NC=C(C2=C1NC3=CC=CC=C32)[C@@H]4CCCN4C	Harmala alkaloids	162.945439
Brevicolline|C09083	248.1545978	-1	[M+H-H2O]+	DIZAFWUMCZPYGF-HNNXBMFYSA-N	C17H19N3	CC1=NC=C(C2=C1NC3=CC=CC=C32)[C@@H]4CCCN4C	Harmala alkaloids	159.1207861
Brevicolline|C09083	288.1471978	-1	[M+Na]+	DIZAFWUMCZPYGF-HNNXBMFYSA-N	C17H19N3	CC1=NC=C(C2=C1NC3=CC=CC=C32)[C@@H]4CCCN4C	Harmala alkaloids	167.5231563
Brevicolline|C09083	283.1917978	-1	[M+NH4]+	DIZAFWUMCZPYGF-HNNXBMFYSA-N	C17H19N3	CC1=NC=C(C2=C1NC3=CC=CC=C32)[C@@H]4CCCN4C	Harmala alkaloids	166.4999341
Brucine|C09084	395.1965575	-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	194.7112584
Brucine|C09084	377.1859575	-1	[M+H-H2O]+	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	192.1482848
Brucine|C09084	417.1785575	-1	[M+Na]+	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	197.7488606
Brucine|C09084	412.2231575	-1	[M+NH4]+	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	197.0728143
Calebassone|C09085	617.3850272	-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	241.8416645
Calebassone|C09085	599.3744272	-1	[M+H-H2O]+	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	240.9939085
Calebassone|C09085	639.3670272	-1	[M+Na]+	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	242.8121787
Calebassone|C09085	634.4116272	-1	[M+NH4]+	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	242.5995451
Diterpenoid EF-D|C09086	475.2690539	-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	209.9041447
Diterpenoid EF-D|C09086	457.2584539	-1	[M+H-H2O]+	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	208.1487942
Diterpenoid EF-D|C09086	497.2510539	-1	[M+Na]+	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	211.9628541
Diterpenoid EF-D|C09086	492.2956539	-1	[M+NH4]+	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	211.5068047
Diterpenoid SP-II|C09087	337.2373598	-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	182.9043338
Diterpenoid SP-II|C09087	319.2267598	-1	[M+H-H2O]+	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	180.2407196
Diterpenoid SP-II|C09087	359.2193598	-1	[M+Na]+	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	186.06674
Diterpenoid SP-II|C09087	354.2639598	-1	[M+NH4]+	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	185.362376
Callichiline|C09088	689.369771	-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	250.3998524
Callichiline|C09088	671.359171	-1	[M+H-H2O]+	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	249.8873405
Callichiline|C09088	711.351771	-1	[M+Na]+	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	250.9582172
Callichiline|C09088	706.396371	-1	[M+NH4]+	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	250.8387703
Calligonine|C09089	187.1229986	-1	[M+H]+	LPIJOZBIVDCQTE-MRVPVSSYSA-N	C12H14N2	C[C@@H]1C2=C(CCN1)C3=CC=CC=C3N2	Harmala alkaloids	141.1189541
Calligonine|C09089	169.1123986	-1	[M+H-H2O]+	LPIJOZBIVDCQTE-MRVPVSSYSA-N	C12H14N2	C[C@@H]1C2=C(CCN1)C3=CC=CC=C3N2	Harmala alkaloids	136.6487258
Calligonine|C09089	209.1049986	-1	[M+Na]+	LPIJOZBIVDCQTE-MRVPVSSYSA-N	C12H14N2	C[C@@H]1C2=C(CCN1)C3=CC=CC=C3N2	Harmala alkaloids	146.4876208
Calligonine|C09089	204.1495986	-1	[M+NH4]+	LPIJOZBIVDCQTE-MRVPVSSYSA-N	C12H14N2	C[C@@H]1C2=C(CCN1)C3=CC=CC=C3N2	Harmala alkaloids	145.2858241
Enmein|C09090	363.1802388	-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	184.4622757
Enmein|C09090	345.1696388	-1	[M+H-H2O]+	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	181.7556619
Enmein|C09090	385.1622388	-1	[M+Na]+	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	187.6749208
Enmein|C09090	380.2068388	-1	[M+NH4]+	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	186.9594457
Euphorbia factor Ti2|C09091	539.300354	-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	229.6314671
Euphorbia factor Ti2|C09091	521.289754	-1	[M+H-H2O]+	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	228.3122192
Euphorbia factor Ti2|C09091	561.282354	-1	[M+Na]+	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	231.1626926
Euphorbia factor Ti2|C09091	556.326954	-1	[M+NH4]+	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	230.8250833
Ferruginol|C09092	287.2369658	-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	170.8727422
Ferruginol|C09092	269.2263658	-1	[M+H-H2O]+	QXNWVJOHUAQHLM-AZUAARDMSA-N	C20H30O	CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C)O	Diterpenoids	167.5996561
Ferruginol|C09092	309.2189658	-1	[M+Na]+	QXNWVJOHUAQHLM-AZUAARDMSA-N	C20H30O	CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C)O	Diterpenoids	174.7811571
Ferruginol|C09092	304.2635658	-1	[M+NH4]+	QXNWVJOHUAQHLM-AZUAARDMSA-N	C20H30O	CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C)O	Diterpenoids	173.9084298
Fusicoccin H|C09093	483.2952686	-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	217.0227348
Fusicoccin H|C09093	465.2846686	-1	[M+H-H2O]+	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	215.3437837
Fusicoccin H|C09093	505.2772686	-1	[M+Na]+	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	218.9856494
Fusicoccin H|C09093	500.3218686	-1	[M+NH4]+	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	218.5514374
Geranylgeraniol|C09094	291.268266	-1	[M+H]+	OJISWRZIEWCUBN-QIRCYJPOSA-N	C20H34O	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CO)/C)/C)/C)C	Acyclic diterpenoids	182.116347
Geranylgeraniol|C09094	273.257666	-1	[M+H-H2O]+	OJISWRZIEWCUBN-QIRCYJPOSA-N	C20H34O	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CO)/C)/C)/C)C	Acyclic diterpenoids	179.0810648
Geranylgeraniol|C09094	313.250266	-1	[M+Na]+	OJISWRZIEWCUBN-QIRCYJPOSA-N	C20H34O	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CO)/C)/C)/C)C	Acyclic diterpenoids	185.7401926
Geranylgeraniol|C09094	308.294866	-1	[M+NH4]+	OJISWRZIEWCUBN-QIRCYJPOSA-N	C20H34O	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CO)/C)/C)/C)C	Acyclic diterpenoids	184.9310663
Gnidicin|C09095	629.2381476	-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	242.6434378
Gnidicin|C09095	611.2275476	-1	[M+H-H2O]+	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	241.5754607
Gnidicin|C09095	651.2201476	-1	[M+Na]+	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	243.8674139
Gnidicin|C09095	646.2647476	-1	[M+NH4]+	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	243.599113
Gnididin|C09096	649.300748	-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	246.005123
Gnididin|C09096	631.290148	-1	[M+H-H2O]+	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	245.2568666
Gnididin|C09096	671.282748	-1	[M+Na]+	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	246.8451958
Gnididin|C09096	666.327348	-1	[M+NH4]+	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	246.6628259
Calycanthidine|C09097	361.2386971	-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	187.6536723
Calycanthidine|C09097	343.2280971	-1	[M+H-H2O]+	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	184.6885011
Calycanthidine|C09097	383.2206971	-1	[M+Na]+	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	191.1843334
Calycanthidine|C09097	378.2652971	-1	[M+NH4]+	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	190.3969382
Canthin-6-one|C09098	221.0709629	-1	[M+H]+	ZERVJPYNQLONEK-UHFFFAOYSA-N	C14H8N2O	C1=CC=C2C(=C1)C3=C4N2C(=O)C=CC4=NC=C3	Indolonaphthyridine alkaloids	146.5469308
Canthin-6-one|C09098	203.0603629	-1	[M+H-H2O]+	ZERVJPYNQLONEK-UHFFFAOYSA-N	C14H8N2O	C1=CC=C2C(=C1)C3=C4N2C(=O)C=CC4=NC=C3	Indolonaphthyridine alkaloids	142.1801983
Canthin-6-one|C09098	243.0529629	-1	[M+Na]+	ZERVJPYNQLONEK-UHFFFAOYSA-N	C14H8N2O	C1=CC=C2C(=C1)C3=C4N2C(=O)C=CC4=NC=C3	Indolonaphthyridine alkaloids	151.787543
Canthin-6-one|C09098	238.0975629	-1	[M+NH4]+	ZERVJPYNQLONEK-UHFFFAOYSA-N	C14H8N2O	C1=CC=C2C(=C1)C3=C4N2C(=O)C=CC4=NC=C3	Indolonaphthyridine alkaloids	150.6147758
Naringenin 7-O-beta-D-glucoside|C09099	435.1285971	-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	201.7583794
Naringenin 7-O-beta-D-glucoside|C09099	417.1179971	-1	[M+H-H2O]+	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	199.342383
Naringenin 7-O-beta-D-glucoside|C09099	457.1105971	-1	[M+Na]+	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	204.6135368
Naringenin 7-O-beta-D-glucoside|C09099	452.1551971	-1	[M+NH4]+	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	203.978907
Caracurine V|C09100	585.3224268	-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	239.1075272
Caracurine V|C09100	567.3118268	-1	[M+H-H2O]+	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	238.186457
Caracurine V|C09100	607.3044268	-1	[M+Na]+	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	240.1533137
Caracurine V|C09100	602.3490268	-1	[M+NH4]+	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	239.925076
Gnididilatin|C09101	653.3320481	-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	243.8004105
Gnididilatin|C09101	635.3214481	-1	[M+H-H2O]+	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	243.1512376
Gnididilatin|C09101	675.3140481	-1	[M+Na]+	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	244.5214765
Gnididilatin|C09101	670.3586481	-1	[M+NH4]+	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	244.3657477
Gniditrin|C09102	647.2850979	-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	247.9688784
Gniditrin|C09102	629.2744979	-1	[M+H-H2O]+	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	247.1552529
Gniditrin|C09102	669.2670979	-1	[M+Na]+	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	248.8876397
Gniditrin|C09102	664.3116979	-1	[M+NH4]+	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	248.6876373
Grayanotoxin I|C09103	413.2534038	-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	197.0662914
Grayanotoxin I|C09103	395.2428038	-1	[M+H-H2O]+	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	194.932067
Grayanotoxin I|C09103	435.2354038	-1	[M+Na]+	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	199.5834446
Grayanotoxin I|C09103	430.2800038	-1	[M+NH4]+	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	199.0244408
Hallactone A|C09104	347.1489386	-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	179.6517296
Hallactone A|C09104	329.1383386	-1	[M+H-H2O]+	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	176.7915496
Hallactone A|C09104	369.1309386	-1	[M+Na]+	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	183.0508546
Hallactone A|C09104	364.1755386	-1	[M+NH4]+	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	182.2934365
Hallactone B|C09105	441.1214035	-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	195.8853983
Hallactone B|C09105	423.1108035	-1	[M+H-H2O]+	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	193.7961893
Hallactone B|C09105	463.1034035	-1	[M+Na]+	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	198.3451611
Hallactone B|C09105	458.1480035	-1	[M+NH4]+	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	197.7993271
Carapanaubine|C09106	429.2020368	-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	201.6207585
Carapanaubine|C09106	411.1914368	-1	[M+H-H2O]+	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	199.2194938
Carapanaubine|C09106	451.1840368	-1	[M+Na]+	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	204.4611316
Carapanaubine|C09106	446.2286368	-1	[M+NH4]+	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	203.8295278
Catharanthine|C09107	337.1910782	-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	181.9123808
Catharanthine|C09107	319.1804782	-1	[M+H-H2O]+	CMKFQVZJOWHHDV-BTSGLNRLSA-N	C21H24N2O2	CCC1=CC2C[C@@]3([C@@H]1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC	Ibogan-type alkaloids	178.8067552
Catharanthine|C09107	359.1730782	-1	[M+Na]+	CMKFQVZJOWHHDV-BTSGLNRLSA-N	C21H24N2O2	CCC1=CC2C[C@@]3([C@@H]1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC	Ibogan-type alkaloids	185.6116799
Catharanthine|C09107	354.2176782	-1	[M+NH4]+	CMKFQVZJOWHHDV-BTSGLNRLSA-N	C21H24N2O2	CCC1=CC2C[C@@]3([C@@H]1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC	Ibogan-type alkaloids	184.7865407
Huratoxin|C09108	585.3422189	-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	235.1102764
Huratoxin|C09108	567.3316189	-1	[M+H-H2O]+	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	234.1209951
Huratoxin|C09108	607.3242189	-1	[M+Na]+	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	236.2433524
Huratoxin|C09108	602.3688189	-1	[M+NH4]+	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	235.9950504
Hymatoxin A|C09109	414.1706995	-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	196.374551
Hymatoxin A|C09109	396.1600995	-1	[M+H-H2O]+	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	194.0755484
Hymatoxin A|C09109	436.1526995	-1	[M+Na]+	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	199.0919329
Hymatoxin A|C09109	431.1972995	-1	[M+NH4]+	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	198.4878794
Ineketone|C09110	319.2267951	-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	178.3280341
Ineketone|C09110	301.2161951	-1	[M+H-H2O]+	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	175.3373248
Ineketone|C09110	341.2087951	-1	[M+Na]+	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	181.8916488
Ineketone|C09110	336.2533951	-1	[M+NH4]+	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	181.0966571
Inflexin|C09111	433.2221036	-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	199.8910033
Inflexin|C09111	415.2115036	-1	[M+H-H2O]+	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	197.8643133
Inflexin|C09111	455.2041036	-1	[M+Na]+	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	202.276631
Inflexin|C09111	450.2487036	-1	[M+NH4]+	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	201.7473003
Ingenol|C09112	349.2009742	-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	181.6863507
Ingenol|C09112	331.1903742	-1	[M+H-H2O]+	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	178.8861701
Ingenol|C09112	371.1829742	-1	[M+Na]+	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	185.0134589
Ingenol|C09112	366.2275742	-1	[M+NH4]+	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	184.2721578
Ingenol 3,20-dibenzoate|C09113	557.2534038	-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	233.0767449
Ingenol 3,20-dibenzoate|C09113	539.2428038	-1	[M+H-H2O]+	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	231.6779884
Ingenol 3,20-dibenzoate|C09113	579.2354038	-1	[M+Na]+	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	234.701227
Ingenol 3,20-dibenzoate|C09113	574.2800038	-1	[M+NH4]+	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	234.3429582
Inumakilactone A glycoside|C09114	527.1759413	-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	215.883365
Inumakilactone A glycoside|C09114	509.1653413	-1	[M+H-H2O]+	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	214.444844
Inumakilactone A glycoside|C09114	549.1579413	-1	[M+Na]+	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	217.5511305
Inumakilactone A glycoside|C09114	544.2025413	-1	[M+NH4]+	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	217.1836102
Isodomedin|C09115	393.227189	-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	193.9993733
Isodomedin|C09115	375.216589	-1	[M+H-H2O]+	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	191.6992025
Isodomedin|C09115	415.209189	-1	[M+Na]+	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	196.7175372
Isodomedin|C09115	410.253789	-1	[M+NH4]+	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	196.1133708
Archangelicin|C09116	427.1751534	-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	201.6270657
Archangelicin|C09116	409.1645534	-1	[M+H-H2O]+	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	199.1998792
Archangelicin|C09116	449.1571534	-1	[M+Na]+	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	204.4991652
Archangelicin|C09116	444.2017534	-1	[M+NH4]+	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	203.8604014
Isodonal|C09117	405.1908035	-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	192.5224181
Isodonal|C09117	387.1802035	-1	[M+H-H2O]+	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	190.1631045
Isodonal|C09117	427.1728035	-1	[M+Na]+	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	195.3127381
Isodonal|C09117	422.2174035	-1	[M+NH4]+	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	194.6923084
Isopimaric acid|C09118	303.2318804	-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	177.0018532
Isopimaric acid|C09118	285.2212804	-1	[M+H-H2O]+	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	173.9314745
Isopimaric acid|C09118	325.2138804	-1	[M+Na]+	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	180.6633315
Isopimaric acid|C09118	320.2584804	-1	[M+NH4]+	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	179.846221
Jatrophatrione|C09119	315.1954949	-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	173.9085507
Jatrophatrione|C09119	297.1848949	-1	[M+H-H2O]+	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	170.7807656
Jatrophatrione|C09119	337.1774949	-1	[M+Na]+	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	177.637099
Jatrophatrione|C09119	332.2220949	-1	[M+NH4]+	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	176.8051567
Jatrophone|C09120	313.1798448	-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	172.9049752
Jatrophone|C09120	295.1692448	-1	[M+H-H2O]+	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	169.5784344
Jatrophone|C09120	335.1618448	-1	[M+Na]+	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	176.8766127
Jatrophone|C09120	330.2064448	-1	[M+NH4]+	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	175.9898261
Jodrellin A|C09121	449.2170182	-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	204.1379492
Jodrellin A|C09121	431.2064182	-1	[M+H-H2O]+	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	202.0470927
Jodrellin A|C09121	471.1990182	-1	[M+Na]+	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	206.6015478
Jodrellin A|C09121	466.2436182	-1	[M+NH4]+	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	206.0546733
Kansuinine B|C09122	723.2647564	-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	256.6236774
Kansuinine B|C09122	705.2541564	-1	[M+H-H2O]+	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	256.0374457
Kansuinine B|C09122	745.2467564	-1	[M+Na]+	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	257.2652922
Kansuinine B|C09122	740.2913564	-1	[M+NH4]+	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	257.1277215
Athamantin|C09123	431.2064535	-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	202.3492316
Athamantin|C09123	413.1958535	-1	[M+H-H2O]+	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	200.1148506
Athamantin|C09123	453.1884535	-1	[M+Na]+	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	204.9870913
Athamantin|C09123	448.2330535	-1	[M+NH4]+	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	204.4010244
2-Ketoepimanool|C09124	305.2475305	-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	176.4775409
2-Ketoepimanool|C09124	287.2369305	-1	[M+H-H2O]+	UPIJHQOLJKUYGG-RAUXBKROSA-N	C20H32O2	C[C@]12CC(=O)CC([C@@H]1CCC(=C)[C@@H]2CC[C@@](C)(C=C)O)(C)C	Diterpenoids	173.493585
2-Ketoepimanool|C09124	327.2295305	-1	[M+Na]+	UPIJHQOLJKUYGG-RAUXBKROSA-N	C20H32O2	C[C@]12CC(=O)CC([C@@H]1CCC(=C)[C@@H]2CC[C@@](C)(C=C)O)(C)C	Diterpenoids	180.0352449
2-Ketoepimanool|C09124	322.2741305	-1	[M+NH4]+	UPIJHQOLJKUYGG-RAUXBKROSA-N	C20H32O2	C[C@]12CC(=O)CC([C@@H]1CCC(=C)[C@@H]2CC[C@@](C)(C=C)O)(C)C	Diterpenoids	179.2413627
Lathyrol|C09125	335.2217097	-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	181.4437017
Lathyrol|C09125	317.2111097	-1	[M+H-H2O]+	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	178.5101857
Lathyrol|C09125	357.2037097	-1	[M+Na]+	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	184.9340781
Lathyrol|C09125	352.2483097	-1	[M+NH4]+	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	184.1559238
Genistein 7-O-beta-D-glucoside|C09126	433.112947	-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	199.8006926
Genistein 7-O-beta-D-glucoside|C09126	415.102347	-1	[M+H-H2O]+	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	197.3534268
Genistein 7-O-beta-D-glucoside|C09126	455.094947	-1	[M+Na]+	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	202.693649
Genistein 7-O-beta-D-glucoside|C09126	450.139547	-1	[M+NH4]+	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	202.050534
Mancinellin|C09127	613.373519	-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	241.7843453
Mancinellin|C09127	595.362919	-1	[M+H-H2O]+	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	240.9696603
Mancinellin|C09127	635.355519	-1	[M+Na]+	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	242.7078102
Mancinellin|C09127	630.400119	-1	[M+NH4]+	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	242.5064223
Marrubiin|C09128	333.2060596	-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	181.9828051
Marrubiin|C09128	315.1954596	-1	[M+H-H2O]+	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	178.9726393
Marrubiin|C09128	355.1880596	-1	[M+Na]+	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	185.5673733
Marrubiin|C09128	350.2326596	-1	[M+NH4]+	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	184.7679256
Catharine|C09129	823.3912944	-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	276.5962281
Catharine|C09129	805.3806944	-1	[M+H-H2O]+	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	276.0943962
Catharine|C09129	845.3732944	-1	[M+Na]+	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	277.1556376
Catharine|C09129	840.4178944	-1	[M+NH4]+	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	277.0346033
Ceceline|C09130	305.1284779	-1	[M+H]+	BHOQLEQHXKFSAO-UHFFFAOYSA-N	C19H16N2O2	COC1=CC2=C(C=C1)NC3=C2C=CN=C3CC4=CC=C(C=C4)O	Harmala alkaloids	174.8873783
Ceceline|C09130	287.1178779	-1	[M+H-H2O]+	BHOQLEQHXKFSAO-UHFFFAOYSA-N	C19H16N2O2	COC1=CC2=C(C=C1)NC3=C2C=CN=C3CC4=CC=C(C=C4)O	Harmala alkaloids	171.2765311
Ceceline|C09130	327.1104779	-1	[M+Na]+	BHOQLEQHXKFSAO-UHFFFAOYSA-N	C19H16N2O2	COC1=CC2=C(C=C1)NC3=C2C=CN=C3CC4=CC=C(C=C4)O	Harmala alkaloids	179.2019208
Ceceline|C09130	322.1550779	-1	[M+NH4]+	BHOQLEQHXKFSAO-UHFFFAOYSA-N	C19H16N2O2	COC1=CC2=C(C=C1)NC3=C2C=CN=C3CC4=CC=C(C=C4)O	Harmala alkaloids	178.2382325
Chanoclavine-I|C09131	257.1648634	-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	161.1995046
Chanoclavine-I|C09131	239.1542634	-1	[M+H-H2O]+	SAHHMCVYMGARBT-HEESEWQSSA-N	C16H20N2O	C/C(=C\[C@H]1[C@@H](CC2=CNC3=CC=CC1=C23)NC)/CO	Clavines and derivatives	157.520099
Chanoclavine-I|C09131	279.1468634	-1	[M+Na]+	SAHHMCVYMGARBT-HEESEWQSSA-N	C16H20N2O	C/C(=C\[C@H]1[C@@H](CC2=CNC3=CC=CC1=C23)NC)/CO	Clavines and derivatives	165.5996363
Chanoclavine-I|C09131	274.1914634	-1	[M+NH4]+	SAHHMCVYMGARBT-HEESEWQSSA-N	C16H20N2O	C/C(=C\[C@H]1[C@@H](CC2=CNC3=CC=CC1=C23)NC)/CO	Clavines and derivatives	164.6164749
Mascaroside|C09132	525.2330623	-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	220.0969236
Mascaroside|C09132	507.2224623	-1	[M+H-H2O]+	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	218.6790121
Mascaroside|C09132	547.2150623	-1	[M+Na]+	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	221.7409089
Mascaroside|C09132	542.2596623	-1	[M+NH4]+	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	221.3786173
(-)-Chimonanthine|C09133	347.223047	-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	185.3407759
(-)-Chimonanthine|C09133	329.212447	-1	[M+H-H2O]+	HOYXPMHLHJOGHD-FNAHDJPLSA-N	C22H26N4	CN1CC[C@@]2([C@H]1NC3=CC=CC=C32)[C@@]45CCN([C@@H]4NC6=CC=CC=C56)C	Pyrroloindoles	182.2711532
(-)-Chimonanthine|C09133	369.205047	-1	[M+Na]+	HOYXPMHLHJOGHD-FNAHDJPLSA-N	C22H26N4	CN1CC[C@@]2([C@H]1NC3=CC=CC=C32)[C@@]45CCN([C@@H]4NC6=CC=CC=C56)C	Pyrroloindoles	188.9970677
(-)-Chimonanthine|C09133	364.249647	-1	[M+NH4]+	HOYXPMHLHJOGHD-FNAHDJPLSA-N	C22H26N4	CN1CC[C@@]2([C@H]1NC3=CC=CC=C32)[C@@]45CCN([C@@H]4NC6=CC=CC=C56)C	Pyrroloindoles	188.1815326
Mezerein|C09134	655.2537977	-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	249.7644041
Mezerein|C09134	637.2431977	-1	[M+H-H2O]+	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	248.8580676
Mezerein|C09134	677.2357977	-1	[M+Na]+	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	250.7933489
Mezerein|C09134	672.2803977	-1	[M+NH4]+	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	250.5687939
Montanin|C09135	561.3422189	-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	230.9217311
Montanin|C09135	543.3316189	-1	[M+H-H2O]+	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	229.8813527
Montanin|C09135	583.3242189	-1	[M+Na]+	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	232.1152312
Montanin|C09135	578.3688189	-1	[M+NH4]+	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	231.853496
Montanin A|C09136	313.1434593	-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	175.3957302
Montanin A|C09136	295.1328593	-1	[M+H-H2O]+	CZGWUKXZLUIKBU-IUYNRSMJSA-N	C19H20O4	C[C@@H]1CC2=C3[C@@H]([C@@]14C[C@H](OC4=O)C5=COC=C5)CCCC3=CO2	Benzofurans	172.0872684
Montanin A|C09136	335.1254593	-1	[M+Na]+	CZGWUKXZLUIKBU-IUYNRSMJSA-N	C19H20O4	C[C@@H]1CC2=C3[C@@H]([C@@]14C[C@H](OC4=O)C5=COC=C5)CCCC3=CO2	Benzofurans	179.3421359
Montanin A|C09136	330.1700593	-1	[M+NH4]+	CZGWUKXZLUIKBU-IUYNRSMJSA-N	C19H20O4	C[C@@H]1CC2=C3[C@@H]([C@@]14C[C@H](OC4=O)C5=COC=C5)CCCC3=CO2	Benzofurans	178.4613413
Montanol|C09137	353.2686599	-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	190.9675847
Montanol|C09137	335.2580599	-1	[M+H-H2O]+	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	188.2024759
Montanol|C09137	375.2506599	-1	[M+Na]+	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	194.2562448
Montanol|C09137	370.2952599	-1	[M+NH4]+	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	193.5231915
Nagilactone C|C09138	363.1438532	-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	181.9035725
Nagilactone C|C09138	345.1332532	-1	[M+H-H2O]+	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	179.1791205
Nagilactone C|C09138	385.1258532	-1	[M+Na]+	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	185.1367703
Nagilactone C|C09138	380.1704532	-1	[M+NH4]+	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	184.4167795
Coronaridine|C09139	339.2067283	-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	182.3037997
Coronaridine|C09139	321.1961283	-1	[M+H-H2O]+	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	179.2762845
Coronaridine|C09139	361.1887283	-1	[M+Na]+	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	185.9081977
Coronaridine|C09139	356.2333283	-1	[M+NH4]+	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	185.1044088
Neocembrene|C09140	273.2577013	-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	169.3654651
Neocembrene|C09140	255.2471013	-1	[M+H-H2O]+	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	165.8205309
Neocembrene|C09140	295.2397013	-1	[M+Na]+	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	173.6086366
Neocembrene|C09140	290.2843013	-1	[M+NH4]+	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	172.6601668
Byakangelicin|C09141	335.1125531	-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	175.6296057
Byakangelicin|C09141	317.1019531	-1	[M+H-H2O]+	PKRPFNXROFUNDE-LLVKDONJSA-N	C17H18O7	CC(C)([C@@H](COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O)O	5-methoxypsoralens	172.4859844
Byakangelicin|C09141	357.0945531	-1	[M+Na]+	PKRPFNXROFUNDE-LLVKDONJSA-N	C17H18O7	CC(C)([C@@H](COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O)O	5-methoxypsoralens	179.3734198
Byakangelicin|C09141	352.1391531	-1	[M+NH4]+	PKRPFNXROFUNDE-LLVKDONJSA-N	C17H18O7	CC(C)([C@@H](COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O)O	5-methoxypsoralens	178.5384251
Cryptolepine|C09142	233.1073485	-1	[M+H]+	KURWKDDWCJELSV-UHFFFAOYSA-N	C16H12N2	CN1C2=CC=CC=C2C=C3C1=C4C=CC=CC4=N3	Indoloquinolines	151.9500926
Cryptolepine|C09142	215.0967485	-1	[M+H-H2O]+	KURWKDDWCJELSV-UHFFFAOYSA-N	C16H12N2	CN1C2=CC=CC=C2C=C3C1=C4C=CC=CC4=N3	Indoloquinolines	147.6680759
Cryptolepine|C09142	255.0893485	-1	[M+Na]+	KURWKDDWCJELSV-UHFFFAOYSA-N	C16H12N2	CN1C2=CC=CC=C2C=C3C1=C4C=CC=CC4=N3	Indoloquinolines	157.0870458
Cryptolepine|C09142	250.1339485	-1	[M+NH4]+	KURWKDDWCJELSV-UHFFFAOYSA-N	C16H12N2	CN1C2=CC=CC=C2C=C3C1=C4C=CC=CC4=N3	Indoloquinolines	155.9376687
Pedilstatin|C09143	513.2847039	-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	222.3023553
Pedilstatin|C09143	495.2741039	-1	[M+H-H2O]+	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	220.8338144
Pedilstatin|C09143	535.2667039	-1	[M+Na]+	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	224.0133912
Pedilstatin|C09143	530.3113039	-1	[M+NH4]+	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	223.635482
C-Curarine|C09144	597.3588124	-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	243.1051025
C-Curarine|C09144	579.3482124	-1	[M+H-H2O]+	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	242.2119008
C-Curarine|C09144	619.3408124	-1	[M+Na]+	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	244.129614
C-Curarine|C09144	614.3854124	-1	[M+NH4]+	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	243.9049505
Ophiobolin A|C09145	401.2686599	-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	199.0389327
Ophiobolin A|C09145	383.2580599	-1	[M+H-H2O]+	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	196.66329
Ophiobolin A|C09145	423.2506599	-1	[M+Na]+	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	201.8539455
Ophiobolin A|C09145	418.2952599	-1	[M+NH4]+	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	201.2274928
Eburnamine|C09146	297.1961636	-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	173.1609712
Eburnamine|C09146	279.1855636	-1	[M+H-H2O]+	HONLKDDLTAZVQV-NZSAHSFTSA-N	C19H24N2O	CC[C@]12CCCN3[C@H]1C4=C(CC3)C5=CC=CC=C5N4[C@@H](C2)O	Eburnan-type alkaloids	169.7836645
Eburnamine|C09146	319.1781636	-1	[M+Na]+	HONLKDDLTAZVQV-NZSAHSFTSA-N	C19H24N2O	CC[C@]12CCCN3[C@H]1C4=C(CC3)C5=CC=CC=C5N4[C@@H](C2)O	Eburnan-type alkaloids	177.1924575
Eburnamine|C09146	314.2227636	-1	[M+NH4]+	HONLKDDLTAZVQV-NZSAHSFTSA-N	C19H24N2O	CC[C@]12CCCN3[C@H]1C4=C(CC3)C5=CC=CC=C5N4[C@@H](C2)O	Eburnan-type alkaloids	176.2923843
Calanolide A|C09147	371.1853241	-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	189.0479483
Calanolide A|C09147	353.1747241	-1	[M+H-H2O]+	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	186.1807093
Calanolide A|C09147	393.1673241	-1	[M+Na]+	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	192.4565633
Calanolide A|C09147	388.2119241	-1	[M+NH4]+	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	191.69692
Oryzalexin A|C09148	303.2318804	-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	176.5316486
Oryzalexin A|C09148	285.2212804	-1	[M+H-H2O]+	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	173.4442457
Oryzalexin A|C09148	325.2138804	-1	[M+Na]+	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	180.2136156
Oryzalexin A|C09148	320.2584804	-1	[M+NH4]+	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	179.3919144
Eburnamonine|C09149	295.1805135	-1	[M+H]+	WYJAPUKIYAZSEM-MOPGFXCFSA-N	C19H22N2O	CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4C(=O)C2	Eburnan-type alkaloids	171.9867489
Eburnamonine|C09149	277.1699135	-1	[M+H-H2O]+	WYJAPUKIYAZSEM-MOPGFXCFSA-N	C19H22N2O	CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4C(=O)C2	Eburnan-type alkaloids	168.5834441
Eburnamonine|C09149	317.1625135	-1	[M+Na]+	WYJAPUKIYAZSEM-MOPGFXCFSA-N	C19H22N2O	CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4C(=O)C2	Eburnan-type alkaloids	176.0499679
Eburnamonine|C09149	312.2071135	-1	[M+NH4]+	WYJAPUKIYAZSEM-MOPGFXCFSA-N	C19H22N2O	CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4C(=O)C2	Eburnan-type alkaloids	175.1427417
17-Oxogrindelic acid|C09150	335.2217097	-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	181.247319
17-Oxogrindelic acid|C09150	317.2111097	-1	[M+H-H2O]+	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	178.3999423
17-Oxogrindelic acid|C09150	357.2037097	-1	[M+Na]+	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	184.6364617
17-Oxogrindelic acid|C09150	352.2483097	-1	[M+NH4]+	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	183.8807525
Echitamine|C09152	386.2200326	-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	190.4068894
Echitamine|C09152	368.2094326	-1	[M+H-H2O]+	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	187.8908433
Echitamine|C09152	408.2020326	-1	[M+Na]+	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	193.3897493
Echitamine|C09152	403.2466326	-1	[M+NH4]+	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	192.7258
12-O-Palmitoyl-16-hydroxyphorbol 13-acetate|C09153	661.431034	-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	249.4467115
12-O-Palmitoyl-16-hydroxyphorbol 13-acetate|C09153	643.420434	-1	[M+H-H2O]+	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	248.907236
12-O-Palmitoyl-16-hydroxyphorbol 13-acetate|C09153	683.413034	-1	[M+Na]+	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	250.0401893
12-O-Palmitoyl-16-hydroxyphorbol 13-acetate|C09153	678.457634	-1	[M+NH4]+	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	249.9126171
Ellipticine|C09154	247.1229986	-1	[M+H]+	CTSPAMFJBXKSOY-UHFFFAOYSA-N	C17H14N2	CC1=C2C(=C(C3=C1C=CN=C3)C)C4=CC=CC=C4N2	Carbazoles	155.5230639
Ellipticine|C09154	229.1123986	-1	[M+H-H2O]+	CTSPAMFJBXKSOY-UHFFFAOYSA-N	C17H14N2	CC1=C2C(=C(C3=C1C=CN=C3)C)C4=CC=CC=C4N2	Carbazoles	151.4240095
Ellipticine|C09154	269.1049986	-1	[M+Na]+	CTSPAMFJBXKSOY-UHFFFAOYSA-N	C17H14N2	CC1=C2C(=C(C3=C1C=CN=C3)C)C4=CC=CC=C4N2	Carbazoles	160.4362323
Ellipticine|C09154	264.1495986	-1	[M+NH4]+	CTSPAMFJBXKSOY-UHFFFAOYSA-N	C17H14N2	CC1=C2C(=C(C3=C1C=CN=C3)C)C4=CC=CC=C4N2	Carbazoles	159.3373442
Phorbol|C09155	365.1958888	-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	183.6949111
Phorbol|C09155	347.1852888	-1	[M+H-H2O]+	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	180.9909792
Phorbol|C09155	387.1778888	-1	[M+Na]+	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	186.9042692
Phorbol|C09155	382.2224888	-1	[M+NH4]+	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	186.1895361
Epivoacorine|C09156	721.3959858	-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	261.1128286
Epivoacorine|C09156	703.3853858	-1	[M+H-H2O]+	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	260.3723432
Epivoacorine|C09156	743.3779858	-1	[M+Na]+	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	261.952771
Epivoacorine|C09156	738.4225858	-1	[M+NH4]+	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	261.7695319
Phorbol 12-tiglate 13-decanoate|C09157	601.373519	-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	236.8572715
Phorbol 12-tiglate 13-decanoate|C09157	583.362919	-1	[M+H-H2O]+	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	236.0222393
Phorbol 12-tiglate 13-decanoate|C09157	623.355519	-1	[M+Na]+	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	237.805981
Phorbol 12-tiglate 13-decanoate|C09157	618.400119	-1	[M+NH4]+	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	237.598864
Calophyllolide|C09158	417.1696741	-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	199.5652693
Calophyllolide|C09158	399.1590741	-1	[M+H-H2O]+	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	196.8110144
Calophyllolide|C09158	439.1516741	-1	[M+Na]+	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	202.8372248
Calophyllolide|C09158	434.1962741	-1	[M+NH4]+	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	202.1082645
(+)-Pimaric acid|C09159	303.2318804	-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	176.9878582
(+)-Pimaric acid|C09159	285.2212804	-1	[M+H-H2O]+	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	173.9127131
(+)-Pimaric acid|C09159	325.2138804	-1	[M+Na]+	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	180.6551368
(+)-Pimaric acid|C09159	320.2584804	-1	[M+NH4]+	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	179.8367204
Ergine|C09160	268.1444623	-1	[M+H]+	GENAHGKEFJLNJB-QMTHXVAHSA-N	C16H17N3O	CN1C[C@@H](C=C2[C@H]1CC3=CNC4=CC=CC2=C34)C(=O)N	Lysergamides	162.9464805
Ergine|C09160	250.1338623	-1	[M+H-H2O]+	GENAHGKEFJLNJB-QMTHXVAHSA-N	C16H17N3O	CN1C[C@@H](C=C2[C@H]1CC3=CNC4=CC=CC2=C34)C(=O)N	Lysergamides	159.2877345
Ergine|C09160	290.1264623	-1	[M+Na]+	GENAHGKEFJLNJB-QMTHXVAHSA-N	C16H17N3O	CN1C[C@@H](C=C2[C@H]1CC3=CNC4=CC=CC2=C34)C(=O)N	Lysergamides	167.3207334
Ergine|C09160	285.1710623	-1	[M+NH4]+	GENAHGKEFJLNJB-QMTHXVAHSA-N	C16H17N3O	CN1C[C@@H](C=C2[C@H]1CC3=CNC4=CC=CC2=C34)C(=O)N	Lysergamides	166.3434685
Pimelea factor P2|C09161	639.3527836	-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	238.9129316
Pimelea factor P2|C09161	621.3421836	-1	[M+H-H2O]+	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	237.8974977
Pimelea factor P2|C09161	661.3347836	-1	[M+Na]+	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	240.0814472
Pimelea factor P2|C09161	656.3793836	-1	[M+NH4]+	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	239.8248168
Ergocornine|C09162	562.3024197	-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	230.0142663
Ergocornine|C09162	544.2918197	-1	[M+H-H2O]+	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	228.8057212
Ergocornine|C09162	584.2844197	-1	[M+Na]+	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	231.4078654
Ergocornine|C09162	579.3290197	-1	[M+NH4]+	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	231.1015187
Pisiferic acid|C09163	317.211145	-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	176.553937
Pisiferic acid|C09163	299.200545	-1	[M+H-H2O]+	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	173.4822324
Pisiferic acid|C09163	339.193145	-1	[M+Na]+	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	180.2140271
Pisiferic acid|C09163	334.237745	-1	[M+NH4]+	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	179.3975171
Ergocristine|C09164	610.3024197	-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	241.5209039
Ergocristine|C09164	592.2918197	-1	[M+H-H2O]+	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	240.6086932
Ergocristine|C09164	632.2844197	-1	[M+Na]+	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	242.5554669
Ergocristine|C09164	627.3290197	-1	[M+NH4]+	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	242.3297965
Chalepensin|C09165	255.1015944	-1	[M+H]+	FYCCCUNGXGKNJV-UHFFFAOYSA-N	C16H14O3	CC(C)(C=C)C1=CC2=C(C=C3C(=C2)C=CO3)OC1=O	Psoralens	155.962806
Chalepensin|C09165	237.0909944	-1	[M+H-H2O]+	FYCCCUNGXGKNJV-UHFFFAOYSA-N	C16H14O3	CC(C)(C=C)C1=CC2=C(C=C3C(=C2)C=CO3)OC1=O	Psoralens	151.9958981
Chalepensin|C09165	277.0835944	-1	[M+Na]+	FYCCCUNGXGKNJV-UHFFFAOYSA-N	C16H14O3	CC(C)(C=C)C1=CC2=C(C=C3C(=C2)C=CO3)OC1=O	Psoralens	160.7142332
Chalepensin|C09165	272.1281944	-1	[M+NH4]+	FYCCCUNGXGKNJV-UHFFFAOYSA-N	C16H14O3	CC(C)(C=C)C1=CC2=C(C=C3C(=C2)C=CO3)OC1=O	Psoralens	159.6518469
Plaunol B|C09166	357.1332885	-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	184.5100599
Plaunol B|C09166	339.1226885	-1	[M+H-H2O]+	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	181.5757918
Plaunol B|C09166	379.1152885	-1	[M+Na]+	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	187.9989027
Plaunol B|C09166	374.1598885	-1	[M+NH4]+	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	187.2213282
Ergosine|C09167	548.2867696	-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	227.576543
Ergosine|C09167	530.2761696	-1	[M+H-H2O]+	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	226.3116469
Ergosine|C09167	570.2687696	-1	[M+Na]+	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	229.0377704
Ergosine|C09167	565.3133696	-1	[M+NH4]+	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	228.7162903
Plaunol D|C09168	375.1438532	-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	188.9179172
Plaunol D|C09168	357.1332532	-1	[M+H-H2O]+	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	186.1060027
Plaunol D|C09168	397.1258532	-1	[M+Na]+	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	192.2571506
Plaunol D|C09168	392.1704532	-1	[M+NH4]+	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	191.5133253
Pleuromutilin|C09169	379.2479245	-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	191.781824
Pleuromutilin|C09169	361.2373245	-1	[M+H-H2O]+	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	189.3511104
Pleuromutilin|C09169	401.2299245	-1	[M+Na]+	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	194.6619775
Pleuromutilin|C09169	396.2745245	-1	[M+NH4]+	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	194.0210418
Eseramine|C09170	319.1764907	-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	175.1153742
Eseramine|C09170	301.1658907	-1	[M+H-H2O]+	PYEMNABYODPRPP-BBRMVZONSA-N	C16H22N4O3	C[C@@]12CCN([C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C)C(=O)NC	Pyrroloindoles	172.0097412
Eseramine|C09170	341.1584907	-1	[M+Na]+	PYEMNABYODPRPP-BBRMVZONSA-N	C16H22N4O3	C[C@@]12CCN([C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C)C(=O)NC	Pyrroloindoles	178.8143634
Eseramine|C09170	336.2030907	-1	[M+NH4]+	PYEMNABYODPRPP-BBRMVZONSA-N	C16H22N4O3	C[C@@]12CCN([C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C)C(=O)NC	Pyrroloindoles	177.9893261
Podocarpic acid|C09171	275.1641947	-1	[M+H]+	VJILEYKNALCDDV-OIISXLGYSA-N	C17H22O3	C[C@]12CCC[C@]([C@@H]1CCC3=C2C=C(C=C3)O)(C)C(=O)O	Diterpenoids	165.3740335
Podocarpic acid|C09171	257.1535947	-1	[M+H-H2O]+	VJILEYKNALCDDV-OIISXLGYSA-N	C17H22O3	C[C@]12CCC[C@]([C@@H]1CCC3=C2C=C(C=C3)O)(C)C(=O)O	Diterpenoids	161.9095349
Podocarpic acid|C09171	297.1461947	-1	[M+Na]+	VJILEYKNALCDDV-OIISXLGYSA-N	C17H22O3	C[C@]12CCC[C@]([C@@H]1CCC3=C2C=C(C=C3)O)(C)C(=O)O	Diterpenoids	169.5122868
Podocarpic acid|C09171	292.1907947	-1	[M+NH4]+	VJILEYKNALCDDV-OIISXLGYSA-N	C17H22O3	C[C@]12CCC[C@]([C@@H]1CCC3=C2C=C(C=C3)O)(C)C(=O)O	Diterpenoids	168.588115
Podolactone B|C09172	395.1336825	-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	188.1668156
Podolactone B|C09172	377.1230825	-1	[M+H-H2O]+	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	185.7171425
Podolactone B|C09172	417.1156825	-1	[M+Na]+	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	191.064959
Podolactone B|C09172	412.1602825	-1	[M+NH4]+	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	190.4204615
Podolide|C09173	331.154024	-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	177.1828328
Podolide|C09173	313.143424	-1	[M+H-H2O]+	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	174.1512291
Podolide|C09173	353.136024	-1	[M+Na]+	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	180.791896
Podolide|C09173	348.180624	-1	[M+NH4]+	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	179.9870874
Ponalactone A|C09174	347.1489386	-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	180.7582198
Ponalactone A|C09174	329.1383386	-1	[M+H-H2O]+	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	177.912993
Ponalactone A|C09174	369.1309386	-1	[M+Na]+	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	184.1390591
Ponalactone A|C09174	364.1755386	-1	[M+NH4]+	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	183.3857663
Portulal|C09175	337.2373598	-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	182.716889
Portulal|C09175	319.2267598	-1	[M+H-H2O]+	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	179.9232682
Portulal|C09175	359.2193598	-1	[M+Na]+	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	186.0376555
Portulal|C09175	354.2639598	-1	[M+NH4]+	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	185.2976248
Eseridine|C09176	292.1655917	-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	168.4814171
Eseridine|C09176	274.1549917	-1	[M+H-H2O]+	CNBHDDBNEKKMJH-ZFWWWQNUSA-N	C15H21N3O3	C[C@@]12CCN(O[C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C)C	Indoles and derivatives	165.0734396
Eseridine|C09176	314.1475917	-1	[M+Na]+	CNBHDDBNEKKMJH-ZFWWWQNUSA-N	C15H21N3O3	C[C@@]12CCN(O[C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C)C	Indoles and derivatives	172.5497813
Eseridine|C09176	309.1921917	-1	[M+NH4]+	CNBHDDBNEKKMJH-ZFWWWQNUSA-N	C15H21N3O3	C[C@@]12CCN(O[C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C)C	Indoles and derivatives	171.6414491
Premarrubiin|C09177	333.2060596	-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	180.6640628
Premarrubiin|C09177	315.1954596	-1	[M+H-H2O]+	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	177.6753437
Premarrubiin|C09177	355.1880596	-1	[M+Na]+	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	184.2233581
Premarrubiin|C09177	350.2326596	-1	[M+NH4]+	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	183.4295207
Resiniferonol|C09178	365.1958888	-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	185.5751263
Resiniferonol|C09178	347.1852888	-1	[M+H-H2O]+	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	182.7853233
Resiniferonol|C09178	387.1778888	-1	[M+Na]+	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	188.8890338
Resiniferonol|C09178	382.2224888	-1	[M+NH4]+	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	188.1507584
Resiniferatoxin|C09179	629.2745332	-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	246.6376506
Resiniferatoxin|C09179	611.2639332	-1	[M+H-H2O]+	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	245.6171038
Resiniferatoxin|C09179	651.2565332	-1	[M+Na]+	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	247.8072817
Resiniferatoxin|C09179	646.3011332	-1	[M+NH4]+	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	247.5508915
Rhodojaponin IV|C09180	455.2639685	-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	204.407624
Rhodojaponin IV|C09180	437.2533685	-1	[M+H-H2O]+	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	202.5656023
Rhodojaponin IV|C09180	477.2459685	-1	[M+Na]+	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	206.5701054
Rhodojaponin IV|C09180	472.2905685	-1	[M+NH4]+	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	206.0908584
Chartreusin|C09181	641.186506	-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	238.5195566
Chartreusin|C09181	623.175906	-1	[M+H-H2O]+	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	237.5582978
Chartreusin|C09181	663.168506	-1	[M+Na]+	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	239.6092754
Chartreusin|C09181	658.213106	-1	[M+NH4]+	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	239.3716212
Royleanone|C09182	317.211145	-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	175.9205098
Royleanone|C09182	299.200545	-1	[M+H-H2O]+	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	172.8994472
Royleanone|C09182	339.193145	-1	[M+Na]+	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	179.5189675
Royleanone|C09182	334.237745	-1	[M+NH4]+	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	178.7163334
Sclareol|C09183	309.2788307	-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	178.841335
Sclareol|C09183	291.2682307	-1	[M+H-H2O]+	XVULBTBTFGYVRC-HHUCQEJWSA-N	C20H36O2	C[C@]12CCCC([C@@H]1CC[C@@]([C@@H]2CC[C@](C)(C=C)O)(C)O)(C)C	Diterpenoids	175.9812065
Sclareol|C09183	331.2608307	-1	[M+Na]+	XVULBTBTFGYVRC-HHUCQEJWSA-N	C20H36O2	C[C@]12CCCC([C@@H]1CC[C@@]([C@@H]2CC[C@](C)(C=C)O)(C)O)(C)C	Diterpenoids	182.249984
Sclareol|C09183	326.3054307	-1	[M+NH4]+	XVULBTBTFGYVRC-HHUCQEJWSA-N	C20H36O2	C[C@]12CCCC([C@@H]1CC[C@@]([C@@H]2CC[C@](C)(C=C)O)(C)O)(C)C	Diterpenoids	181.4895012
Shikodonin|C09184	363.1802388	-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	183.9045305
Shikodonin|C09184	345.1696388	-1	[M+H-H2O]+	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	181.1554081
Shikodonin|C09184	385.1622388	-1	[M+Na]+	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	187.169026
Shikodonin|C09184	380.2068388	-1	[M+NH4]+	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	186.4418661
Simplexin|C09185	533.3109187	-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	224.2842538
Simplexin|C09185	515.3003187	-1	[M+H-H2O]+	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	223.0590216
Simplexin|C09185	555.2929187	-1	[M+Na]+	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	225.7000653
Simplexin|C09185	550.3375187	-1	[M+NH4]+	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	225.3885362
Sorgolactone|C09186	317.1383739	-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	175.6459611
Sorgolactone|C09186	299.1277739	-1	[M+H-H2O]+	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	172.479255
Sorgolactone|C09186	339.1203739	-1	[M+Na]+	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	179.4187123
Sorgolactone|C09186	334.1649739	-1	[M+NH4]+	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	178.5771231
Evodiamine|C09187	304.1444623	-1	[M+H]+	TXDUTHBFYKGSAH-SFHVURJKSA-N	C19H17N3O	CN1[C@@H]2C3=C(CCN2C(=O)C4=CC=CC=C41)C5=CC=CC=C5N3	Beta carbolines	173.0423672
Evodiamine|C09187	286.1338623	-1	[M+H-H2O]+	TXDUTHBFYKGSAH-SFHVURJKSA-N	C19H17N3O	CN1[C@@H]2C3=C(CCN2C(=O)C4=CC=CC=C41)C5=CC=CC=C5N3	Beta carbolines	169.6434258
Evodiamine|C09187	326.1264623	-1	[M+Na]+	TXDUTHBFYKGSAH-SFHVURJKSA-N	C19H17N3O	CN1[C@@H]2C3=C(CCN2C(=O)C4=CC=CC=C41)C5=CC=CC=C5N3	Beta carbolines	177.0987527
Evodiamine|C09187	321.1710623	-1	[M+NH4]+	TXDUTHBFYKGSAH-SFHVURJKSA-N	C19H17N3O	CN1[C@@H]2C3=C(CCN2C(=O)C4=CC=CC=C41)C5=CC=CC=C5N3	Beta carbolines	176.1932112
Spruceanol|C09188	301.2162304	-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	174.39902
Spruceanol|C09188	283.2056304	-1	[M+H-H2O]+	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	171.2052863
Spruceanol|C09188	323.1982304	-1	[M+Na]+	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	178.2089987
Spruceanol|C09188	318.2428304	-1	[M+NH4]+	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	177.3586116
Stevioside|C09189	805.3852656	-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	265.1681549
Stevioside|C09189	787.3746656	-1	[M+H-H2O]+	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	265.3877968
Stevioside|C09189	827.3672656	-1	[M+Na]+	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	264.8403128
Stevioside|C09189	822.4118656	-1	[M+NH4]+	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	264.9199169
Strigol|C09190	347.1489386	-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	182.2684266
Strigol|C09190	329.1383386	-1	[M+H-H2O]+	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	179.3820831
Strigol|C09190	369.1309386	-1	[M+Na]+	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	185.6990833
Strigol|C09190	364.1755386	-1	[M+NH4]+	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	184.9345961
Fruticosonine|C09191	313.2274637	-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	180.0539024
Fruticosonine|C09191	295.2168637	-1	[M+H-H2O]+	YKGQTGZOJCRHNO-GDBMZVCRSA-N	C20H28N2O	C[C@@H]1CC[C@H](CC1=O)C(C)(C)NCCC2=CNC3=CC=CC=C32	Tryptamines and derivatives	176.9346101
Fruticosonine|C09191	335.2094637	-1	[M+Na]+	YKGQTGZOJCRHNO-GDBMZVCRSA-N	C20H28N2O	C[C@@H]1CC[C@H](CC1=O)C(C)(C)NCCC2=CNC3=CC=CC=C32	Tryptamines and derivatives	183.7708034
Fruticosonine|C09191	330.2540637	-1	[M+NH4]+	YKGQTGZOJCRHNO-GDBMZVCRSA-N	C20H28N2O	C[C@@H]1CC[C@H](CC1=O)C(C)(C)NCCC2=CNC3=CC=CC=C32	Tryptamines and derivatives	182.9416098
Synaptolepis factor K1|C09192	615.3891691	-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	239.2519311
Synaptolepis factor K1|C09192	597.3785691	-1	[M+H-H2O]+	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	238.0331563
Synaptolepis factor K1|C09192	637.3711691	-1	[M+Na]+	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	240.6690597
Synaptolepis factor K1|C09192	632.4157691	-1	[M+NH4]+	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	240.3563482
Gabunamine|C09193	691.3854211	-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	256.1918754
Gabunamine|C09193	673.3748211	-1	[M+H-H2O]+	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	255.3807108
Gabunamine|C09193	713.3674211	-1	[M+Na]+	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	257.1145776
Gabunamine|C09193	708.4120211	-1	[M+NH4]+	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	256.9130199
Taxodione|C09194	315.1954949	-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	174.6114676
Taxodione|C09194	297.1848949	-1	[M+H-H2O]+	FNNZMRSRVYUVQT-AZUAARDMSA-N	C20H26O3	CC(C)C1=CC2=CC(=O)[C@@H]3[C@@](C2=C(C1=O)O)(CCCC3(C)C)C	Diterpenoids	171.4984519
Taxodione|C09194	337.1774949	-1	[M+Na]+	FNNZMRSRVYUVQT-AZUAARDMSA-N	C20H26O3	CC(C)C1=CC2=CC(=O)[C@@H]3[C@@](C2=C(C1=O)O)(CCCC3(C)C)C	Diterpenoids	178.3218089
Taxodione|C09194	332.2220949	-1	[M+NH4]+	FNNZMRSRVYUVQT-AZUAARDMSA-N	C20H26O3	CC(C)C1=CC2=CC(=O)[C@@H]3[C@@](C2=C(C1=O)O)(CCCC3(C)C)C	Diterpenoids	177.493988
Gabunine|C09195	691.3854211	-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	256.1637068
Gabunine|C09195	673.3748211	-1	[M+H-H2O]+	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	255.3204139
Gabunine|C09195	713.3674211	-1	[M+Na]+	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	257.1257266
Gabunine|C09195	708.4120211	-1	[M+NH4]+	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	256.9152962
Taxodone|C09196	317.211145	-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	176.6001097
Taxodone|C09196	299.200545	-1	[M+H-H2O]+	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	173.5375765
Taxodone|C09196	339.193145	-1	[M+Na]+	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	180.2488514
Taxodone|C09196	334.237745	-1	[M+NH4]+	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	179.4349144
Geissoschizoline|C09197	299.2118137	-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	174.2404203
Geissoschizoline|C09197	281.2012137	-1	[M+H-H2O]+	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	170.9505065
Geissoschizoline|C09197	321.1938137	-1	[M+Na]+	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	178.1652206
Geissoschizoline|C09197	316.2384137	-1	[M+NH4]+	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	177.2891979
Terpenoid EA-I|C09198	529.2796186	-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	223.6546532
Terpenoid EA-I|C09198	511.2690186	-1	[M+H-H2O]+	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	222.2992277
Terpenoid EA-I|C09198	551.2616186	-1	[M+Na]+	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	225.2279235
Terpenoid EA-I|C09198	546.3062186	-1	[M+NH4]+	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	224.8810396
Geissospermine|C09200	633.3799418	-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	248.6227128
Geissospermine|C09200	615.3693418	-1	[M+H-H2O]+	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	247.796126
Geissospermine|C09200	655.3619418	-1	[M+Na]+	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	249.5587293
Geissospermine|C09200	650.4065418	-1	[M+NH4]+	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	249.3547007
Tinyatoxin|C09201	599.2639685	-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	242.1289519
Tinyatoxin|C09201	581.2533685	-1	[M+H-H2O]+	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	240.9754656
Tinyatoxin|C09201	621.2459685	-1	[M+Na]+	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	243.4579635
Tinyatoxin|C09201	616.2905685	-1	[M+NH4]+	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	243.1659235
Tripdiolide|C09202	377.1595033	-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	188.489858
Tripdiolide|C09202	359.1489033	-1	[M+H-H2O]+	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	185.9098912
Tripdiolide|C09202	399.1415033	-1	[M+Na]+	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	191.5478533
Tripdiolide|C09202	394.1861033	-1	[M+NH4]+	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	190.8672448
Gelsemicine|C09203	359.1965575	-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	188.3166016
Gelsemicine|C09203	341.1859575	-1	[M+H-H2O]+	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	185.4431546
Gelsemicine|C09203	381.1785575	-1	[M+Na]+	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	191.7323603
Gelsemicine|C09203	376.2231575	-1	[M+NH4]+	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	190.9711494
Triptolide|C09204	361.1645887	-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	186.0052258
Triptolide|C09204	343.1539887	-1	[M+H-H2O]+	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	183.3108825
Triptolide|C09204	383.1465887	-1	[M+Na]+	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	189.2031062
Triptolide|C09204	378.1911887	-1	[M+NH4]+	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	188.4909391
Zoapatanol|C09205	339.2530098	-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	187.9560129
Zoapatanol|C09205	321.2424098	-1	[M+H-H2O]+	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	185.0791835
Zoapatanol|C09205	361.2350098	-1	[M+Na]+	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	191.380666
Zoapatanol|C09205	356.2796098	-1	[M+NH4]+	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	190.6169938
Cichoriin|C09206	341.0867322	-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	177.4635512
Cichoriin|C09206	323.0761322	-1	[M+H-H2O]+	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	174.3431878
Cichoriin|C09206	363.0687322	-1	[M+Na]+	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	181.1776334
Cichoriin|C09206	358.1133322	-1	[M+NH4]+	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	180.3494698
Gelsemine|C09207	323.1754281	-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	176.8824476
Gelsemine|C09207	305.1648281	-1	[M+H-H2O]+	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	173.7307953
Gelsemine|C09207	345.1574281	-1	[M+Na]+	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	180.6382589
Gelsemine|C09207	340.2020281	-1	[M+NH4]+	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	179.80035
Haplophytine|C09208	653.2969999	-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	239.9569515
Haplophytine|C09208	635.2863999	-1	[M+H-H2O]+	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	239.0079216
Haplophytine|C09208	675.2789999	-1	[M+Na]+	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	241.0436209
Haplophytine|C09208	670.3235999	-1	[M+NH4]+	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	240.8055158
Harman|C09209	183.0916984	-1	[M+H]+	PSFDQSOCUJVVGF-UHFFFAOYSA-N	C12H10N2	CC1=NC=CC2=C1NC3=CC=CC=C23	Harmala alkaloids	137.6746586
Harman|C09209	165.0810984	-1	[M+H-H2O]+	PSFDQSOCUJVVGF-UHFFFAOYSA-N	C12H10N2	CC1=NC=CC2=C1NC3=CC=CC=C23	Harmala alkaloids	133.0759947
Harman|C09209	205.0736984	-1	[M+Na]+	PSFDQSOCUJVVGF-UHFFFAOYSA-N	C12H10N2	CC1=NC=CC2=C1NC3=CC=CC=C23	Harmala alkaloids	143.2004537
Harman|C09209	200.1182984	-1	[M+NH4]+	PSFDQSOCUJVVGF-UHFFFAOYSA-N	C12H10N2	CC1=NC=CC2=C1NC3=CC=CC=C23	Harmala alkaloids	141.9632027
(-)-Columbianetin|C09210	247.096509	-1	[M+H]+	YRAQEMCYCSSHJG-LLVKDONJSA-N	C14H14O4	CC(C)([C@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3)O	Angular furanocoumarins	154.8634631
(-)-Columbianetin|C09210	229.085909	-1	[M+H-H2O]+	YRAQEMCYCSSHJG-LLVKDONJSA-N	C14H14O4	CC(C)([C@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3)O	Angular furanocoumarins	150.8871602
(-)-Columbianetin|C09210	269.078509	-1	[M+Na]+	YRAQEMCYCSSHJG-LLVKDONJSA-N	C14H14O4	CC(C)([C@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3)O	Angular furanocoumarins	159.6259222
(-)-Columbianetin|C09210	264.123109	-1	[M+NH4]+	YRAQEMCYCSSHJG-LLVKDONJSA-N	C14H14O4	CC(C)([C@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3)O	Angular furanocoumarins	158.5610917
Hodgkinsine|C09211	519.3230955	-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	228.0794368
Hodgkinsine|C09211	501.3124955	-1	[M+H-H2O]+	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	226.2949893
Hodgkinsine|C09211	541.3050955	-1	[M+Na]+	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	230.1761116
Hodgkinsine|C09211	536.3496955	-1	[M+NH4]+	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	229.7112667
11-Hydroxycanthin-6-one|C09212	237.0658776	-1	[M+H]+	IZNXKZBIIFOWPU-UHFFFAOYSA-N	C14H8N2O2	C1=CC(=O)C2=C3C=CNC4=C3N(C2=C1)C(=O)C=C4	NA	149.5888533
11-Hydroxycanthin-6-one|C09212	219.0552776	-1	[M+H-H2O]+	IZNXKZBIIFOWPU-UHFFFAOYSA-N	C14H8N2O2	C1=CC(=O)C2=C3C=CNC4=C3N(C2=C1)C(=O)C=C4	NA	145.3406762
11-Hydroxycanthin-6-one|C09212	259.0478776	-1	[M+Na]+	IZNXKZBIIFOWPU-UHFFFAOYSA-N	C14H8N2O2	C1=CC(=O)C2=C3C=CNC4=C3N(C2=C1)C(=O)C=C4	NA	154.6837708
11-Hydroxycanthin-6-one|C09212	254.0924776	-1	[M+NH4]+	IZNXKZBIIFOWPU-UHFFFAOYSA-N	C14H8N2O2	C1=CC(=O)C2=C3C=CNC4=C3N(C2=C1)C(=O)C=C4	NA	153.5439396
Hypaphorine|C09213	247.144128	-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	156.1614105
Hypaphorine|C09213	229.133528	-1	[M+H-H2O]+	AOHCBEAZXHZMOR-ZDUSSCGKSA-N	C14H18N2O2	C[N+](C)(C)[C@@H](CC1=CNC2=CC=CC=C21)C(=O)[O-]	L-alpha-amino acids	152.5788309
Hypaphorine|C09213	269.126128	-1	[M+Na]+	AOHCBEAZXHZMOR-ZDUSSCGKSA-N	C14H18N2O2	C[N+](C)(C)[C@@H](CC1=CNC2=CC=CC=C21)C(=O)[O-]	L-alpha-amino acids	160.4444503
Hypaphorine|C09213	264.170728	-1	[M+NH4]+	AOHCBEAZXHZMOR-ZDUSSCGKSA-N	C14H18N2O2	C[N+](C)(C)[C@@H](CC1=CNC2=CC=CC=C21)C(=O)[O-]	L-alpha-amino acids	159.4875798
Ibogaine|C09214	311.2118137	-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	177.9739103
Ibogaine|C09214	293.2012137	-1	[M+H-H2O]+	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	174.7544234
Ibogaine|C09214	333.1938137	-1	[M+Na]+	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	181.8128723
Ibogaine|C09214	328.2384137	-1	[M+NH4]+	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	180.9561865
Ibogamine|C09215	281.201249	-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	170.1687499
Ibogamine|C09215	263.190649	-1	[M+H-H2O]+	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	166.6801887
Ibogamine|C09215	303.183249	-1	[M+Na]+	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	174.3364042
Ibogamine|C09215	298.227849	-1	[M+NH4]+	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	173.4056015
Daphnoretin|C09216	353.0656028	-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	179.4472826
Daphnoretin|C09216	335.0550028	-1	[M+H-H2O]+	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	176.2731216
Daphnoretin|C09216	375.0476028	-1	[M+Na]+	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	183.227043
Daphnoretin|C09216	370.0922028	-1	[M+NH4]+	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	182.3840718
Leurosine|C09219	809.4120298	-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	271.8646166
Leurosine|C09219	791.4014298	-1	[M+H-H2O]+	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	271.3786243
Leurosine|C09219	831.3940298	-1	[M+Na]+	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	272.4049878
Leurosine|C09219	826.4386298	-1	[M+NH4]+	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	272.2882173
Mahanimbine|C09220	332.2009146	-1	[M+H]+	HTNVFUBCWIYPJN-UHFFFAOYSA-N	C23H25NO	CC1=C2C(=C3C(=C1)C4=CC=CC=C4N3)C=CC(O2)(C)CCC=C(C)C	Carbazoles	184.7490378
Mahanimbine|C09220	314.1903146	-1	[M+H-H2O]+	HTNVFUBCWIYPJN-UHFFFAOYSA-N	C23H25NO	CC1=C2C(=C3C(=C1)C4=CC=CC=C4N3)C=CC(O2)(C)CCC=C(C)C	Carbazoles	181.4637172
Mahanimbine|C09220	354.1829146	-1	[M+Na]+	HTNVFUBCWIYPJN-UHFFFAOYSA-N	C23H25NO	CC1=C2C(=C3C(=C1)C4=CC=CC=C4N3)C=CC(O2)(C)CCC=C(C)C	Carbazoles	188.6708113
Mahanimbine|C09220	349.2275146	-1	[M+NH4]+	HTNVFUBCWIYPJN-UHFFFAOYSA-N	C23H25NO	CC1=C2C(=C3C(=C1)C4=CC=CC=C4N3)C=CC(O2)(C)CCC=C(C)C	Carbazoles	187.7952205
Melosatin A|C09221	354.1700084	-1	[M+H]+	YRBBTNSJJXHMPP-UHFFFAOYSA-N	C21H23NO4	COC1=C(C2=C(C(=C1)CCCCCC3=CC=CC=C3)C(=O)C(=O)N2)OC	Indolines	187.4133468
Melosatin A|C09221	336.1594084	-1	[M+H-H2O]+	YRBBTNSJJXHMPP-UHFFFAOYSA-N	C21H23NO4	COC1=C(C2=C(C(=C1)CCCCCC3=CC=CC=C3)C(=O)C(=O)N2)OC	Indolines	184.286411
Melosatin A|C09221	376.1520084	-1	[M+Na]+	YRBBTNSJJXHMPP-UHFFFAOYSA-N	C21H23NO4	COC1=C(C2=C(C(=C1)CCCCCC3=CC=CC=C3)C(=O)C(=O)N2)OC	Indolines	191.1372397
Melosatin A|C09221	371.1966084	-1	[M+NH4]+	YRBBTNSJJXHMPP-UHFFFAOYSA-N	C21H23NO4	COC1=C(C2=C(C(=C1)CCCCCC3=CC=CC=C3)C(=O)C(=O)N2)OC	Indolines	190.3066914
Melosatin B|C09222	294.148879	-1	[M+H]+	FHHUFXFTSWTUMR-UHFFFAOYSA-N	C19H19NO2	C1=CC=C(C=C1)CCCCCC2=C3C(=CC=C2)NC(=O)C3=O	Indolines	173.1857635
Melosatin B|C09222	276.138279	-1	[M+H-H2O]+	FHHUFXFTSWTUMR-UHFFFAOYSA-N	C19H19NO2	C1=CC=C(C=C1)CCCCCC2=C3C(=CC=C2)NC(=O)C3=O	Indolines	169.6023486
Melosatin B|C09222	316.130879	-1	[M+Na]+	FHHUFXFTSWTUMR-UHFFFAOYSA-N	C19H19NO2	C1=CC=C(C=C1)CCCCCC2=C3C(=CC=C2)NC(=O)C3=O	Indolines	177.4676345
Melosatin B|C09222	311.175479	-1	[M+NH4]+	FHHUFXFTSWTUMR-UHFFFAOYSA-N	C19H19NO2	C1=CC=C(C=C1)CCCCCC2=C3C(=CC=C2)NC(=O)C3=O	Indolines	176.511234
Mesembrenone|C09223	288.1594437	-1	[M+H]+	HDNHBCSWFYFPAN-IRXDYDNUSA-N	C17H21NO3	CN1CC[C@]2([C@@H]1CC(=O)C=C2)C3=CC(=C(C=C3)OC)OC	Phenylpyrrolidines	169.0477041
Mesembrenone|C09223	270.1488437	-1	[M+H-H2O]+	HDNHBCSWFYFPAN-IRXDYDNUSA-N	C17H21NO3	CN1CC[C@]2([C@@H]1CC(=O)C=C2)C3=CC(=C(C=C3)OC)OC	Phenylpyrrolidines	165.5456681
Mesembrenone|C09223	310.1414437	-1	[M+Na]+	HDNHBCSWFYFPAN-IRXDYDNUSA-N	C17H21NO3	CN1CC[C@]2([C@@H]1CC(=O)C=C2)C3=CC(=C(C=C3)OC)OC	Phenylpyrrolidines	173.231062
Mesembrenone|C09223	305.1860437	-1	[M+NH4]+	HDNHBCSWFYFPAN-IRXDYDNUSA-N	C17H21NO3	CN1CC[C@]2([C@@H]1CC(=O)C=C2)C3=CC(=C(C=C3)OC)OC	Phenylpyrrolidines	172.2967901
Mesembrine|C09224	290.1750938	-1	[M+H]+	DAHIQPJTGIHDGO-IRXDYDNUSA-N	C17H23NO3	CN1CC[C@]2([C@@H]1CC(=O)CC2)C3=CC(=C(C=C3)OC)OC	Phenylpyrrolidines	170.4187721
Mesembrine|C09224	272.1644938	-1	[M+H-H2O]+	DAHIQPJTGIHDGO-IRXDYDNUSA-N	C17H23NO3	CN1CC[C@]2([C@@H]1CC(=O)CC2)C3=CC(=C(C=C3)OC)OC	Phenylpyrrolidines	167.0168851
Mesembrine|C09224	312.1570938	-1	[M+Na]+	DAHIQPJTGIHDGO-IRXDYDNUSA-N	C17H23NO3	CN1CC[C@]2([C@@H]1CC(=O)CC2)C3=CC(=C(C=C3)OC)OC	Phenylpyrrolidines	174.4801209
Mesembrine|C09224	307.2016938	-1	[M+NH4]+	DAHIQPJTGIHDGO-IRXDYDNUSA-N	C17H23NO3	CN1CC[C@]2([C@@H]1CC(=O)CC2)C3=CC(=C(C=C3)OC)OC	Phenylpyrrolidines	173.57333
Mesembrinol|C09225	292.1907439	-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	172.0978573
Mesembrinol|C09225	274.1801439	-1	[M+H-H2O]+	KPMLOZVRLWHOBN-COXVUDFISA-N	C17H25NO3	CN1CC[C@]2([C@@H]1C[C@@H](CC2)O)C3=CC(=C(C=C3)OC)OC	Phenylpyrrolidines	168.7414553
Mesembrinol|C09225	314.1727439	-1	[M+Na]+	KPMLOZVRLWHOBN-COXVUDFISA-N	C17H25NO3	CN1CC[C@]2([C@@H]1C[C@@H](CC2)O)C3=CC(=C(C=C3)OC)OC	Phenylpyrrolidines	176.1036874
Mesembrinol|C09225	309.2173439	-1	[M+NH4]+	KPMLOZVRLWHOBN-COXVUDFISA-N	C17H25NO3	CN1CC[C@]2([C@@H]1C[C@@H](CC2)O)C3=CC(=C(C=C3)OC)OC	Phenylpyrrolidines	175.2094114
Mitragynine|C09226	399.2278577	-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	197.0563235
Mitragynine|C09226	381.2172577	-1	[M+H-H2O]+	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	194.4203229
Mitragynine|C09226	421.2098577	-1	[M+Na]+	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	200.1838669
Mitragynine|C09226	416.2544577	-1	[M+NH4]+	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	199.4874682
Mitraphylline|C09227	369.1809074	-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	188.7218789
Mitraphylline|C09227	351.1703074	-1	[M+H-H2O]+	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	185.8551485
Mitraphylline|C09227	391.1629074	-1	[M+Na]+	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	192.1288882
Mitraphylline|C09227	386.2075074	-1	[M+NH4]+	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	191.3697018
Murrayanine|C09228	226.0862787	-1	[M+H]+	FWNZQNAJETXQPP-UHFFFAOYSA-N	C14H11NO2	COC1=C2C(=CC(=C1)C=O)C3=CC=CC=C3N2	Carbazoles	149.6269235
Murrayanine|C09228	208.0756787	-1	[M+H-H2O]+	FWNZQNAJETXQPP-UHFFFAOYSA-N	C14H11NO2	COC1=C2C(=CC(=C1)C=O)C3=CC=CC=C3N2	Carbazoles	145.4793024
Murrayanine|C09228	248.0682787	-1	[M+Na]+	FWNZQNAJETXQPP-UHFFFAOYSA-N	C14H11NO2	COC1=C2C(=CC(=C1)C=O)C3=CC=CC=C3N2	Carbazoles	154.5991127
Murrayanine|C09228	243.1128787	-1	[M+NH4]+	FWNZQNAJETXQPP-UHFFFAOYSA-N	C14H11NO2	COC1=C2C(=CC(=C1)C=O)C3=CC=CC=C3N2	Carbazoles	153.486947
Ochrolifuanine A|C09229	439.2856474	-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	216.3544483
Ochrolifuanine A|C09229	421.2750474	-1	[M+H-H2O]+	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	214.0202504
Ochrolifuanine A|C09229	461.2676474	-1	[M+Na]+	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	219.1153366
Ochrolifuanine A|C09229	456.3122474	-1	[M+NH4]+	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	218.5014219
Olivacine|C09230	247.1229986	-1	[M+H]+	ZIXGXMMUKPLXBB-UHFFFAOYSA-N	C17H14N2	CC1=C2C(=CC3=C1C=CN=C3C)C4=CC=CC=C4N2	Carbazoles	155.6534995
Olivacine|C09230	229.1123986	-1	[M+H-H2O]+	ZIXGXMMUKPLXBB-UHFFFAOYSA-N	C17H14N2	CC1=C2C(=CC3=C1C=CN=C3C)C4=CC=CC=C4N2	Carbazoles	151.5600862
Olivacine|C09230	269.1049986	-1	[M+Na]+	ZIXGXMMUKPLXBB-UHFFFAOYSA-N	C17H14N2	CC1=C2C(=CC3=C1C=CN=C3C)C4=CC=CC=C4N2	Carbazoles	160.559704
Olivacine|C09230	264.1495986	-1	[M+NH4]+	ZIXGXMMUKPLXBB-UHFFFAOYSA-N	C17H14N2	CC1=C2C(=CC3=C1C=CN=C3C)C4=CC=CC=C4N2	Carbazoles	159.4623932
Perlolyrine|C09231	265.0971777	-1	[M+H]+	KFUCYPGCMLPUMT-UHFFFAOYSA-N	C16H12N2O2	C1=CC=C2C(=C1)C3=C(N2)C(=NC=C3)C4=CC=C(O4)CO	Harmala alkaloids	162.2493376
Perlolyrine|C09231	247.0865777	-1	[M+H-H2O]+	KFUCYPGCMLPUMT-UHFFFAOYSA-N	C16H12N2O2	C1=CC=C2C(=C1)C3=C(N2)C(=NC=C3)C4=CC=C(O4)CO	Harmala alkaloids	158.2545896
Perlolyrine|C09231	287.0791777	-1	[M+Na]+	KFUCYPGCMLPUMT-UHFFFAOYSA-N	C16H12N2O2	C1=CC=C2C(=C1)C3=C(N2)C(=NC=C3)C4=CC=C(O4)CO	Harmala alkaloids	167.0335777
Perlolyrine|C09231	282.1237777	-1	[M+NH4]+	KFUCYPGCMLPUMT-UHFFFAOYSA-N	C16H12N2O2	C1=CC=C2C(=C1)C3=C(N2)C(=NC=C3)C4=CC=C(O4)CO	Harmala alkaloids	165.9639064
Physovenine|C09232	263.1390426	-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	159.7231769
Physovenine|C09232	245.1284426	-1	[M+H-H2O]+	LXTKNVLLWOLCOV-JSGCOSHPSA-N	C14H18N2O3	C[C@@]12CCO[C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C	Indoles and derivatives	156.0512274
Physovenine|C09232	285.1210426	-1	[M+Na]+	LXTKNVLLWOLCOV-JSGCOSHPSA-N	C14H18N2O3	C[C@@]12CCO[C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C	Indoles and derivatives	164.1140214
Physovenine|C09232	280.1656426	-1	[M+NH4]+	LXTKNVLLWOLCOV-JSGCOSHPSA-N	C14H18N2O3	C[C@@]12CCO[C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C	Indoles and derivatives	163.132971
Psychotridine|C09233	863.5231925	-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	299.7148692
Psychotridine|C09233	845.5125925	-1	[M+H-H2O]+	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	299.2463088
Psychotridine|C09233	885.5051925	-1	[M+Na]+	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	300.2417315
Psychotridine|C09233	880.5497925	-1	[M+NH4]+	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	300.1272635
Quadrigemine A|C09234	691.423144	-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	263.1104418
Quadrigemine A|C09234	673.412544	-1	[M+H-H2O]+	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	262.2250882
Quadrigemine A|C09234	713.405144	-1	[M+Na]+	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	264.1273205
Quadrigemine A|C09234	708.449744	-1	[M+NH4]+	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	263.9041874
(-)-Quebrachamine|C09235	283.216899	-1	[M+H]+	FDNDLNFGITWTOZ-LJQANCHMSA-N	C19H26N2	CC[C@]12CCCN(C1)CCC3=C(CC2)NC4=CC=CC=C34	Quebrachamine alkaloids	170.7255513
(-)-Quebrachamine|C09235	265.206299	-1	[M+H-H2O]+	FDNDLNFGITWTOZ-LJQANCHMSA-N	C19H26N2	CC[C@]12CCCN(C1)CCC3=C(CC2)NC4=CC=CC=C34	Quebrachamine alkaloids	167.1928326
(-)-Quebrachamine|C09235	305.198899	-1	[M+Na]+	FDNDLNFGITWTOZ-LJQANCHMSA-N	C19H26N2	CC[C@]12CCCN(C1)CCC3=C(CC2)NC4=CC=CC=C34	Quebrachamine alkaloids	174.9474811
(-)-Quebrachamine|C09235	300.243499	-1	[M+NH4]+	FDNDLNFGITWTOZ-LJQANCHMSA-N	C19H26N2	CC[C@]12CCCN(C1)CCC3=C(CC2)NC4=CC=CC=C34	Quebrachamine alkaloids	174.0044071
Rhyncophylline|C09236	385.2122076	-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	192.2191997
Rhyncophylline|C09236	367.2016076	-1	[M+H-H2O]+	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	189.5196683
Rhyncophylline|C09236	407.1942076	-1	[M+Na]+	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	195.4233919
Rhyncophylline|C09236	402.2388076	-1	[M+NH4]+	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	194.709802
Roxburghine B|C09237	493.2598265	-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	224.4267861
Roxburghine B|C09237	475.2492265	-1	[M+H-H2O]+	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	222.3705023
Roxburghine B|C09237	515.2418265	-1	[M+Na]+	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	226.8502968
Roxburghine B|C09237	510.2864265	-1	[M+NH4]+	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	226.3122538
Rutaecarpine|C09238	288.1131621	-1	[M+H]+	ACVGWSKVRYFWRP-UHFFFAOYSA-N	C18H13N3O	C1CN2C(=NC3=CC=CC=C3C2=O)C4=C1C5=CC=CC=C5N4	Beta carbolines	166.8102859
Rutaecarpine|C09238	270.1025621	-1	[M+H-H2O]+	ACVGWSKVRYFWRP-UHFFFAOYSA-N	C18H13N3O	C1CN2C(=NC3=CC=CC=C3C2=O)C4=C1C5=CC=CC=C5N4	Beta carbolines	163.2682694
Rutaecarpine|C09238	310.0951621	-1	[M+Na]+	ACVGWSKVRYFWRP-UHFFFAOYSA-N	C18H13N3O	C1CN2C(=NC3=CC=CC=C3C2=O)C4=C1C5=CC=CC=C5N4	Beta carbolines	171.0414415
Rutaecarpine|C09238	305.1397621	-1	[M+NH4]+	ACVGWSKVRYFWRP-UHFFFAOYSA-N	C18H13N3O	C1CN2C(=NC3=CC=CC=C3C2=O)C4=C1C5=CC=CC=C5N4	Beta carbolines	170.0964918
Sarpagine|C09239	311.1754281	-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	177.6048126
Sarpagine|C09239	293.1648281	-1	[M+H-H2O]+	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	174.3174321
Sarpagine|C09239	333.1574281	-1	[M+Na]+	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	181.5255117
Sarpagine|C09239	328.2020281	-1	[M+NH4]+	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	180.6505096
Sempervirine|C09240	273.1386486	-1	[M+H]+	UQVUEULZDJRMJR-UHFFFAOYSA-N	C19H16N2	C1CCC2=CN3C=CC4=C5C=CC=CC5=NC4=C3C=C2C1	Beta carbolines	167.1066028
Sempervirine|C09240	255.1280486	-1	[M+H-H2O]+	UQVUEULZDJRMJR-UHFFFAOYSA-N	C19H16N2	C1CCC2=CN3C=CC4=C5C=CC=CC5=NC4=C3C=C2C1	Beta carbolines	163.3660077
Sempervirine|C09240	295.1206486	-1	[M+Na]+	UQVUEULZDJRMJR-UHFFFAOYSA-N	C19H16N2	C1CCC2=CN3C=CC4=C5C=CC=CC5=NC4=C3C=C2C1	Beta carbolines	171.5813446
Sempervirine|C09240	290.1652486	-1	[M+NH4]+	UQVUEULZDJRMJR-UHFFFAOYSA-N	C19H16N2	C1CCC2=CN3C=CC4=C5C=CC=CC5=NC4=C3C=C2C1	Beta carbolines	170.581371
Tabernamine|C09242	617.3850272	-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	247.8951047
Tabernamine|C09242	599.3744272	-1	[M+H-H2O]+	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	246.7676391
Tabernamine|C09242	639.3670272	-1	[M+Na]+	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	249.1986376
Tabernamine|C09242	634.4116272	-1	[M+NH4]+	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	248.9117383
Tetrahydroharmine|C09243	217.1335633	-1	[M+H]+	ZXLDQJLIBNPEFJ-MRVPVSSYSA-N	C13H16N2O	C[C@@H]1C2=C(CCN1)C3=C(N2)C=C(C=C3)OC	Harmala alkaloids	149.631113
Tetrahydroharmine|C09243	199.1229633	-1	[M+H-H2O]+	ZXLDQJLIBNPEFJ-MRVPVSSYSA-N	C13H16N2O	C[C@@H]1C2=C(CCN1)C3=C(N2)C=C(C=C3)OC	Harmala alkaloids	145.4677062
Tetrahydroharmine|C09243	239.1155633	-1	[M+Na]+	ZXLDQJLIBNPEFJ-MRVPVSSYSA-N	C13H16N2O	C[C@@H]1C2=C(CCN1)C3=C(N2)C=C(C=C3)OC	Harmala alkaloids	154.6233383
Tetrahydroharmine|C09243	234.1601633	-1	[M+NH4]+	ZXLDQJLIBNPEFJ-MRVPVSSYSA-N	C13H16N2O	C[C@@H]1C2=C(CCN1)C3=C(N2)C=C(C=C3)OC	Harmala alkaloids	153.5065828
Tabersonine|C09244	337.1910782	-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	181.3760274
Tabersonine|C09244	319.1804782	-1	[M+H-H2O]+	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	178.3049716
Tabersonine|C09244	359.1730782	-1	[M+Na]+	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	185.033457
Tabersonine|C09244	354.2176782	-1	[M+NH4]+	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	184.2177248
Thienodolin|C09245	251.0040616	-1	[M+H]+	LREDECYEGMWOAR-UHFFFAOYSA-N	C11H7ClN2OS	C1=CC2=C(C=C1Cl)NC3=C2C=C(S3)C(=O)N	Indoles	151.0626964
Thienodolin|C09245	232.9934616	-1	[M+H-H2O]+	LREDECYEGMWOAR-UHFFFAOYSA-N	C11H7ClN2OS	C1=CC2=C(C=C1Cl)NC3=C2C=C(S3)C(=O)N	Indoles	147.1680414
Thienodolin|C09245	272.9860616	-1	[M+Na]+	LREDECYEGMWOAR-UHFFFAOYSA-N	C11H7ClN2OS	C1=CC2=C(C=C1Cl)NC3=C2C=C(S3)C(=O)N	Indoles	155.7248254
Thienodolin|C09245	268.0306616	-1	[M+NH4]+	LREDECYEGMWOAR-UHFFFAOYSA-N	C11H7ClN2OS	C1=CC2=C(C=C1Cl)NC3=C2C=C(S3)C(=O)N	Indoles	154.6826759
C-Toxiferine I|C09246	615.3693771	-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	243.0115006
C-Toxiferine I|C09246	597.3587771	-1	[M+H-H2O]+	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	242.3609746
C-Toxiferine I|C09246	637.3513771	-1	[M+Na]+	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	243.7361797
C-Toxiferine I|C09246	632.3959771	-1	[M+NH4]+	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	243.5794508
Trichotomine|C09247	533.1455845	-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	229.6288045
Trichotomine|C09247	515.1349845	-1	[M+H-H2O]+	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	227.7688879
Trichotomine|C09247	555.1275845	-1	[M+Na]+	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	231.8101177
Trichotomine|C09247	550.1721845	-1	[M+NH4]+	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	231.32691
Tubulosine|C09248	476.2907923	-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	219.6563692
Tubulosine|C09248	458.2801923	-1	[M+H-H2O]+	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	217.6161122
Tubulosine|C09248	498.2727923	-1	[M+Na]+	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	222.0602984
Tubulosine|C09248	493.3173923	-1	[M+NH4]+	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	221.5266723
Usambarensine|C09249	433.2386971	-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	215.7569087
Usambarensine|C09249	415.2280971	-1	[M+H-H2O]+	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	213.2344448
Usambarensine|C09249	455.2206971	-1	[M+Na]+	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	218.7461672
Usambarensine|C09249	450.2652971	-1	[M+NH4]+	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	218.0809104
Usambarine|C09250	451.2856474	-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	218.9196947
Usambarine|C09250	433.2750474	-1	[M+H-H2O]+	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	216.604555
Usambarine|C09250	473.2676474	-1	[M+Na]+	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	221.658687
Usambarine|C09250	468.3122474	-1	[M+NH4]+	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	221.0495762
Vincamine|C09251	355.2016429	-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	185.5025916
Vincamine|C09251	337.1910429	-1	[M+H-H2O]+	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	182.6062574
Vincamine|C09251	377.1836429	-1	[M+Na]+	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	188.9469926
Vincamine|C09251	372.2282429	-1	[M+NH4]+	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	188.1792576
Voacamine|C09252	705.4010712	-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	258.4642881
Voacamine|C09252	687.3904712	-1	[M+H-H2O]+	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	257.6425415
Voacamine|C09252	727.3830712	-1	[M+Na]+	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	259.4035191
Voacamine|C09252	722.4276712	-1	[M+NH4]+	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	259.1978892
Vobasine|C09253	353.1859928	-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	185.9141981
Vobasine|C09253	335.1753928	-1	[M+H-H2O]+	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	182.8300332
Vobasine|C09253	375.1679928	-1	[M+Na]+	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	189.5869955
Vobasine|C09253	370.2125928	-1	[M+NH4]+	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	188.7678586
Vobtusine|C09254	719.3803357	-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	254.2884664
Vobtusine|C09254	701.3697357	-1	[M+H-H2O]+	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	253.9029885
Vobtusine|C09254	741.3623357	-1	[M+Na]+	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	254.6945293
Vobtusine|C09254	736.4069357	-1	[M+NH4]+	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	254.6091495
Vomicine|C09255	381.1809074	-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	190.0237765
Vomicine|C09255	363.1703074	-1	[M+H-H2O]+	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	187.2535224
Vomicine|C09255	403.1629074	-1	[M+Na]+	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	193.3136355
Vomicine|C09255	398.2075074	-1	[M+NH4]+	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	192.5807981
Yohimbine|C09256	355.2016429	-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	187.6773777
Yohimbine|C09256	337.1910429	-1	[M+H-H2O]+	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	184.7697688
Yohimbine|C09256	377.1836429	-1	[M+Na]+	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	191.1344915
Yohimbine|C09256	372.2282429	-1	[M+NH4]+	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	190.3639916
Decuroside III|C09257	571.202156	-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	227.5771188
Decuroside III|C09257	553.191556	-1	[M+H-H2O]+	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	226.290771
Decuroside III|C09257	593.184156	-1	[M+Na]+	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	229.0602205
Decuroside III|C09257	588.228756	-1	[M+NH4]+	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	228.7342211
Decursin|C09258	329.1383739	-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	178.0222247
Decursin|C09258	311.1277739	-1	[M+H-H2O]+	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	174.8467315
Decursin|C09258	351.1203739	-1	[M+Na]+	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	181.8061362
Decursin|C09258	346.1649739	-1	[M+NH4]+	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	180.9619882
Decursinol|C09259	247.096509	-1	[M+H]+	BGXFQDFSVDZUIW-LBPRGKRZSA-N	C14H14O4	CC1([C@H](CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O)C	Linear pyranocoumarins	155.5205288
Decursinol|C09259	229.085909	-1	[M+H-H2O]+	BGXFQDFSVDZUIW-LBPRGKRZSA-N	C14H14O4	CC1([C@H](CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O)C	Linear pyranocoumarins	151.5164934
Decursinol|C09259	269.078509	-1	[M+Na]+	BGXFQDFSVDZUIW-LBPRGKRZSA-N	C14H14O4	CC1([C@H](CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O)C	Linear pyranocoumarins	160.3168085
Decursinol|C09259	264.123109	-1	[M+NH4]+	BGXFQDFSVDZUIW-LBPRGKRZSA-N	C14H14O4	CC1([C@H](CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O)C	Linear pyranocoumarins	159.244357
Dihydrosamidin|C09260	389.1595033	-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	190.6888027
Dihydrosamidin|C09260	371.1489033	-1	[M+H-H2O]+	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	188.0082363
Dihydrosamidin|C09260	411.1415033	-1	[M+Na]+	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	193.8686663
Dihydrosamidin|C09260	406.1861033	-1	[M+NH4]+	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	193.1606736
Disenecionyl cis-khellactone|C09261	427.1751534	-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	200.6777725
Disenecionyl cis-khellactone|C09261	409.1645534	-1	[M+H-H2O]+	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	198.2401206
Disenecionyl cis-khellactone|C09261	449.1571534	-1	[M+Na]+	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	203.562775
Disenecionyl cis-khellactone|C09261	444.2017534	-1	[M+NH4]+	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	202.9210902
(3'R,4'R)-3'-Epoxyangeloyloxy-4'-acetoxy-3',4'-dihydroseselin|C09262	403.1387678	-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	192.5774592
(3'R,4'R)-3'-Epoxyangeloyloxy-4'-acetoxy-3',4'-dihydroseselin|C09262	385.1281678	-1	[M+H-H2O]+	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	189.9096407
(3'R,4'R)-3'-Epoxyangeloyloxy-4'-acetoxy-3',4'-dihydroseselin|C09262	425.1207678	-1	[M+Na]+	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	195.7407919
(3'R,4'R)-3'-Epoxyangeloyloxy-4'-acetoxy-3',4'-dihydroseselin|C09262	420.1653678	-1	[M+NH4]+	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	195.0366178
Esculetin|C09263	179.0339087	-1	[M+H]+	ILEDWLMCKZNDJK-UHFFFAOYSA-N	C9H6O4	C1=CC(=O)OC2=CC(=C(C=C21)O)O	6,7-dihydroxycoumarins	136.4254453
Esculetin|C09263	161.0233087	-1	[M+H-H2O]+	ILEDWLMCKZNDJK-UHFFFAOYSA-N	C9H6O4	C1=CC(=O)OC2=CC(=C(C=C21)O)O	6,7-dihydroxycoumarins	131.8531582
Esculetin|C09263	201.0159087	-1	[M+Na]+	ILEDWLMCKZNDJK-UHFFFAOYSA-N	C9H6O4	C1=CC(=O)OC2=CC(=C(C=C21)O)O	6,7-dihydroxycoumarins	141.9186415
Esculetin|C09263	196.0605087	-1	[M+NH4]+	ILEDWLMCKZNDJK-UHFFFAOYSA-N	C9H6O4	C1=CC(=O)OC2=CC(=C(C=C21)O)O	6,7-dihydroxycoumarins	140.6887783
Esculin|C09264	341.0867322	-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	177.6264268
Esculin|C09264	323.0761322	-1	[M+H-H2O]+	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	174.5263873
Esculin|C09264	363.0687322	-1	[M+Na]+	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	181.3157448
Esculin|C09264	358.1133322	-1	[M+NH4]+	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	180.4931594
Fraxetin|C09265	209.0444734	-1	[M+H]+	HAVWRBANWNTOJX-UHFFFAOYSA-N	C10H8O5	COC1=C(C(=C2C(=C1)C=CC(=O)O2)O)O	7,8-dihydroxycoumarins	143.8821631
Fraxetin|C09265	191.0338734	-1	[M+H-H2O]+	HAVWRBANWNTOJX-UHFFFAOYSA-N	C10H8O5	COC1=C(C(=C2C(=C1)C=CC(=O)O2)O)O	7,8-dihydroxycoumarins	139.597694
Fraxetin|C09265	231.0264734	-1	[M+Na]+	HAVWRBANWNTOJX-UHFFFAOYSA-N	C10H8O5	COC1=C(C(=C2C(=C1)C=CC(=O)O2)O)O	7,8-dihydroxycoumarins	149.0220049
Fraxetin|C09265	226.0710734	-1	[M+NH4]+	HAVWRBANWNTOJX-UHFFFAOYSA-N	C10H8O5	COC1=C(C(=C2C(=C1)C=CC(=O)O2)O)O	7,8-dihydroxycoumarins	147.871989
Fraxin|C09266	371.0972969	-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	183.8732225
Fraxin|C09266	353.0866969	-1	[M+H-H2O]+	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	180.954854
Fraxin|C09266	393.0792969	-1	[M+Na]+	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	187.3404289
Fraxin|C09266	388.1238969	-1	[M+NH4]+	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	186.5679447
Heliettin|C09267	315.1591094	-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	174.9114099
Heliettin|C09267	297.1485094	-1	[M+H-H2O]+	JCDLLLXYAICSQV-UHFFFAOYSA-N	C19H22O4	CC(C)(C=C)C1=CC2=CC3=C(C=C2OC1=O)OC(C3)C(C)(C)O	Psoralens	171.5890047
Heliettin|C09267	337.1411094	-1	[M+Na]+	JCDLLLXYAICSQV-UHFFFAOYSA-N	C19H22O4	CC(C)(C=C)C1=CC2=CC3=C(C=C2OC1=O)OC(C3)C(C)(C)O	Psoralens	178.8761188
Heliettin|C09267	332.1857094	-1	[M+NH4]+	JCDLLLXYAICSQV-UHFFFAOYSA-N	C19H22O4	CC(C)(C=C)C1=CC2=CC3=C(C=C2OC1=O)OC(C3)C(C)(C)O	Psoralens	177.9910744
Herniarin|C09268	177.0546442	-1	[M+H]+	LIIALPBMIOVAHH-UHFFFAOYSA-N	C10H8O3	COC1=CC2=C(C=C1)C=CC(=O)O2	Coumarins and derivatives	135.2529219
Herniarin|C09268	159.0440442	-1	[M+H-H2O]+	LIIALPBMIOVAHH-UHFFFAOYSA-N	C10H8O3	COC1=CC2=C(C=C1)C=CC(=O)O2	Coumarins and derivatives	130.6398519
Herniarin|C09268	199.0366442	-1	[M+Na]+	LIIALPBMIOVAHH-UHFFFAOYSA-N	C10H8O3	COC1=CC2=C(C=C1)C=CC(=O)O2	Coumarins and derivatives	140.7961858
Herniarin|C09268	194.0812442	-1	[M+NH4]+	LIIALPBMIOVAHH-UHFFFAOYSA-N	C10H8O3	COC1=CC2=C(C=C1)C=CC(=O)O2	Coumarins and derivatives	139.5550086
Imperatorin|C09269	271.096509	-1	[M+H]+	OLOOJGVNMBJLLR-UHFFFAOYSA-N	C16H14O4	CC(=CCOC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)C	Psoralens	159.3477823
Imperatorin|C09269	253.085909	-1	[M+H-H2O]+	OLOOJGVNMBJLLR-UHFFFAOYSA-N	C16H14O4	CC(=CCOC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)C	Psoralens	155.5924119
Imperatorin|C09269	293.078509	-1	[M+Na]+	OLOOJGVNMBJLLR-UHFFFAOYSA-N	C16H14O4	CC(=CCOC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)C	Psoralens	163.8396968
Imperatorin|C09269	288.123109	-1	[M+NH4]+	OLOOJGVNMBJLLR-UHFFFAOYSA-N	C16H14O4	CC(=CCOC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)C	Psoralens	162.8359349
Isosamidin|C09270	387.1438532	-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	189.532654
Isosamidin|C09270	369.1332532	-1	[M+H-H2O]+	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	186.7508289
Isosamidin|C09270	409.1258532	-1	[M+Na]+	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	192.8356758
Isosamidin|C09270	404.1704532	-1	[M+NH4]+	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	192.0999628
Leptodactylone|C09271	223.0601235	-1	[M+H]+	TUFLVKBJDSZLAW-UHFFFAOYSA-N	C11H10O5	COC1=CC(=C(C2=C1C=CC(=O)O2)O)OC	Hydroxycoumarins	146.9155709
Leptodactylone|C09271	205.0495235	-1	[M+H-H2O]+	TUFLVKBJDSZLAW-UHFFFAOYSA-N	C11H10O5	COC1=CC(=C(C2=C1C=CC(=O)O2)O)OC	Hydroxycoumarins	142.7329024
Leptodactylone|C09271	245.0421235	-1	[M+Na]+	TUFLVKBJDSZLAW-UHFFFAOYSA-N	C11H10O5	COC1=CC(=C(C2=C1C=CC(=O)O2)O)OC	Hydroxycoumarins	151.930531
Leptodactylone|C09271	240.0867235	-1	[M+NH4]+	TUFLVKBJDSZLAW-UHFFFAOYSA-N	C11H10O5	COC1=CC(=C(C2=C1C=CC(=O)O2)O)OC	Hydroxycoumarins	150.8087248
Libanorin|C09272	329.1383739	-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	177.2591296
Libanorin|C09272	311.1277739	-1	[M+H-H2O]+	YCXXSERNLQPDHF-HNNXBMFYSA-N	C19H20O5	CC(=CC(=O)OC(C)(C)[C@@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3)C	Angular furanocoumarins	174.0979075
Libanorin|C09272	351.1203739	-1	[M+Na]+	YCXXSERNLQPDHF-HNNXBMFYSA-N	C19H20O5	CC(=CC(=O)OC(C)(C)[C@@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3)C	Angular furanocoumarins	181.0256538
Libanorin|C09272	346.1649739	-1	[M+NH4]+	YCXXSERNLQPDHF-HNNXBMFYSA-N	C19H20O5	CC(=CC(=O)OC(C)(C)[C@@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3)C	Angular furanocoumarins	180.1854223
Luvangetin|C09273	259.096509	-1	[M+H]+	XYPWCJWXFYYGPA-UHFFFAOYSA-N	C15H14O4	CC1(C=CC2=C(O1)C(=C3C(=C2)C=CC(=O)O3)OC)C	Linear pyranocoumarins	156.3042679
Luvangetin|C09273	241.085909	-1	[M+H-H2O]+	XYPWCJWXFYYGPA-UHFFFAOYSA-N	C15H14O4	CC1(C=CC2=C(O1)C(=C3C(=C2)C=CC(=O)O3)OC)C	Linear pyranocoumarins	152.2998097
Luvangetin|C09273	281.078509	-1	[M+Na]+	XYPWCJWXFYYGPA-UHFFFAOYSA-N	C15H14O4	CC1(C=CC2=C(O1)C(=C3C(=C2)C=CC(=O)O3)OC)C	Linear pyranocoumarins	161.1010032
Luvangetin|C09273	276.123109	-1	[M+NH4]+	XYPWCJWXFYYGPA-UHFFFAOYSA-N	C15H14O4	CC1(C=CC2=C(O1)C(=C3C(=C2)C=CC(=O)O3)OC)C	Linear pyranocoumarins	160.0284537
Tabernanthine|C09274	311.2118137	-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	177.9720345
Tabernanthine|C09274	293.2012137	-1	[M+H-H2O]+	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	174.7542291
Tabernanthine|C09274	333.1938137	-1	[M+Na]+	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	181.8089182
Tabernanthine|C09274	328.2384137	-1	[M+NH4]+	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	180.9527033
Mammeisin|C09275	407.1853241	-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	198.2258395
Mammeisin|C09275	389.1747241	-1	[M+H-H2O]+	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	195.5599029
Mammeisin|C09275	429.1673241	-1	[M+Na]+	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	201.3890125
Mammeisin|C09275	424.2119241	-1	[M+NH4]+	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	200.6846689
Marmesin|C09276	247.096509	-1	[M+H]+	FWYSBEAFFPBAQU-LBPRGKRZSA-N	C14H14O4	CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O	Psoralens	155.3409289
Marmesin|C09276	229.085909	-1	[M+H-H2O]+	FWYSBEAFFPBAQU-LBPRGKRZSA-N	C14H14O4	CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O	Psoralens	151.3840629
Marmesin|C09276	269.078509	-1	[M+Na]+	FWYSBEAFFPBAQU-LBPRGKRZSA-N	C14H14O4	CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O	Psoralens	160.0796476
Marmesin|C09276	264.123109	-1	[M+NH4]+	FWYSBEAFFPBAQU-LBPRGKRZSA-N	C14H14O4	CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O	Psoralens	159.0201702
Micromelin|C09277	289.0706882	-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	165.228382
Micromelin|C09277	271.0600882	-1	[M+H-H2O]+	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	161.5386742
Micromelin|C09277	311.0526882	-1	[M+Na]+	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	169.639209
Micromelin|C09277	306.0972882	-1	[M+NH4]+	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	168.6538148
Nodakenin|C09279	409.1493325	-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	196.7876947
Nodakenin|C09279	391.1387325	-1	[M+H-H2O]+	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	194.2297813
Nodakenin|C09279	431.1313325	-1	[M+Na]+	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	199.816582
Nodakenin|C09279	426.1759325	-1	[M+NH4]+	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	199.1427428
Osthol|C09280	245.1172445	-1	[M+H]+	MBRLOUHOWLUMFF-UHFFFAOYSA-N	C15H16O3	CC(=CCC1=C(C=CC2=C1OC(=O)C=C2)OC)C	Coumarins and derivatives	153.4885033
Osthol|C09280	227.1066445	-1	[M+H-H2O]+	MBRLOUHOWLUMFF-UHFFFAOYSA-N	C15H16O3	CC(=CCC1=C(C=CC2=C1OC(=O)C=C2)OC)C	Coumarins and derivatives	149.4869501
Osthol|C09280	267.0992445	-1	[M+Na]+	MBRLOUHOWLUMFF-UHFFFAOYSA-N	C15H16O3	CC(=CCC1=C(C=CC2=C1OC(=O)C=C2)OC)C	Coumarins and derivatives	158.2826427
Osthol|C09280	262.1438445	-1	[M+NH4]+	MBRLOUHOWLUMFF-UHFFFAOYSA-N	C15H16O3	CC(=CCC1=C(C=CC2=C1OC(=O)C=C2)OC)C	Coumarins and derivatives	157.2105882
Ostruthin|C09281	299.1641947	-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	174.2710938
Ostruthin|C09281	281.1535947	-1	[M+H-H2O]+	INBMTJJPUABOQJ-VGOFMYFVSA-N	C19H22O3	CC(=CCC/C(=C/CC1=C(C=C2C(=C1)C=CC(=O)O2)O)/C)C	Terpene lactones	170.8121907
Ostruthin|C09281	321.1461947	-1	[M+Na]+	INBMTJJPUABOQJ-VGOFMYFVSA-N	C19H22O3	CC(=CCC/C(=C/CC1=C(C=C2C(=C1)C=CC(=O)O2)O)/C)C	Terpene lactones	178.4030688
Ostruthin|C09281	316.1907947	-1	[M+NH4]+	INBMTJJPUABOQJ-VGOFMYFVSA-N	C19H22O3	CC(=CCC/C(=C/CC1=C(C=C2C(=C1)C=CC(=O)O2)O)/C)C	Terpene lactones	177.4802572
Oxypeucedanin|C09282	287.0914237	-1	[M+H]+	QTAGQHZOLRFCBU-ZDUSSCGKSA-N	C16H14O5	CC1([C@@H](O1)COC2=C3C=CC(=O)OC3=CC4=C2C=CO4)C	Psoralens	164.7443623
Oxypeucedanin|C09282	269.0808237	-1	[M+H-H2O]+	QTAGQHZOLRFCBU-ZDUSSCGKSA-N	C16H14O5	CC1([C@@H](O1)COC2=C3C=CC(=O)OC3=CC4=C2C=CO4)C	Psoralens	161.0768205
Oxypeucedanin|C09282	309.0734237	-1	[M+Na]+	QTAGQHZOLRFCBU-ZDUSSCGKSA-N	C16H14O5	CC1([C@@H](O1)COC2=C3C=CC(=O)OC3=CC4=C2C=CO4)C	Psoralens	169.1284379
Oxypeucedanin|C09282	304.1180237	-1	[M+NH4]+	QTAGQHZOLRFCBU-ZDUSSCGKSA-N	C16H14O5	CC1([C@@H](O1)COC2=C3C=CC(=O)OC3=CC4=C2C=CO4)C	Psoralens	168.149045
Peucedanin|C09283	259.096509	-1	[M+H]+	YQBNJPACAUPNLV-UHFFFAOYSA-N	C15H14O4	CC(C)C1=C(C2=C(O1)C=C3C(=C2)C=CC(=O)O3)OC	Psoralens	157.0864293
Peucedanin|C09283	241.085909	-1	[M+H-H2O]+	YQBNJPACAUPNLV-UHFFFAOYSA-N	C15H14O4	CC(C)C1=C(C2=C(O1)C=C3C(=C2)C=CC(=O)O3)OC	Psoralens	153.1542282
Peucedanin|C09283	281.078509	-1	[M+Na]+	YQBNJPACAUPNLV-UHFFFAOYSA-N	C15H14O4	CC(C)C1=C(C2=C(O1)C=C3C(=C2)C=CC(=O)O3)OC	Psoralens	161.794582
Peucedanin|C09283	276.123109	-1	[M+NH4]+	YQBNJPACAUPNLV-UHFFFAOYSA-N	C15H14O4	CC(C)C1=C(C2=C(O1)C=C3C(=C2)C=CC(=O)O3)OC	Psoralens	160.742038
Peucenidin|C09284	387.1438532	-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	190.2161627
Peucenidin|C09284	369.1332532	-1	[M+H-H2O]+	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	187.5037087
Peucenidin|C09284	409.1258532	-1	[M+Na]+	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	193.434717
Peucenidin|C09284	404.1704532	-1	[M+NH4]+	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	192.7180249
Pimpinellin|C09285	247.0601235	-1	[M+H]+	BQPRWZCEKZLBHL-UHFFFAOYSA-N	C13H10O5	COC1=C(C2=C(C=CO2)C3=C1C=CC(=O)O3)OC	Angular furanocoumarins	152.7949903
Pimpinellin|C09285	229.0495235	-1	[M+H-H2O]+	BQPRWZCEKZLBHL-UHFFFAOYSA-N	C13H10O5	COC1=C(C2=C(C=CO2)C3=C1C=CC(=O)O3)OC	Angular furanocoumarins	148.7279637
Pimpinellin|C09285	269.0421235	-1	[M+Na]+	BQPRWZCEKZLBHL-UHFFFAOYSA-N	C13H10O5	COC1=C(C2=C(C=CO2)C3=C1C=CC(=O)O3)OC	Angular furanocoumarins	157.6677109
Pimpinellin|C09285	264.0867235	-1	[M+NH4]+	BQPRWZCEKZLBHL-UHFFFAOYSA-N	C13H10O5	COC1=C(C2=C(C=CO2)C3=C1C=CC(=O)O3)OC	Angular furanocoumarins	156.578071
Absinthin|C09286	497.2897893	-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	215.9321658
Absinthin|C09286	479.2791893	-1	[M+H-H2O]+	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	214.2620618
Absinthin|C09286	519.2717893	-1	[M+Na]+	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	217.8875034
Absinthin|C09286	514.3163893	-1	[M+NH4]+	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	217.4546897
Achillin|C09287	247.1328946	-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	156.6025089
Achillin|C09287	229.1222946	-1	[M+H-H2O]+	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	152.8568511
Achillin|C09287	269.1148946	-1	[M+Na]+	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	161.0838162
Achillin|C09287	264.1594946	-1	[M+NH4]+	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	160.0823275
Acroptilin|C09288	399.1205309	-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	188.4757755
Acroptilin|C09288	381.1099309	-1	[M+H-H2O]+	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	186.0761218
Acroptilin|C09288	421.1025309	-1	[M+Na]+	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	191.3126165
Acroptilin|C09288	416.1471309	-1	[M+NH4]+	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	190.6819615
Alantolactone|C09289	233.15363	-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	154.8195931
Alantolactone|C09289	215.14303	-1	[M+H-H2O]+	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	150.95383
Alantolactone|C09289	255.13563	-1	[M+Na]+	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	159.4489682
Alantolactone|C09289	250.18023	-1	[M+NH4]+	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	158.4139619
Alatolide|C09290	351.1802388	-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	184.0973117
Alatolide|C09290	333.1696388	-1	[M+H-H2O]+	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	181.2611891
Alatolide|C09290	373.1622388	-1	[M+Na]+	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	187.4667064
Alatolide|C09290	368.2068388	-1	[M+NH4]+	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	186.7160249
Amaralin|C09291	265.1434593	-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	163.2343706
Amaralin|C09291	247.1328593	-1	[M+H-H2O]+	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	159.7799872
Amaralin|C09291	287.1254593	-1	[M+Na]+	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	167.3596241
Amaralin|C09291	282.1700593	-1	[M+NH4]+	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	166.4384465
Ambrosin|C09292	247.1328946	-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	156.7381339
Ambrosin|C09292	229.1222946	-1	[M+H-H2O]+	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	152.980458
Ambrosin|C09292	269.1148946	-1	[M+Na]+	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	161.2343685
Ambrosin|C09292	264.1594946	-1	[M+NH4]+	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	160.22949
Angustibalin|C09293	305.1383739	-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	169.8294241
Angustibalin|C09293	287.1277739	-1	[M+H-H2O]+	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	166.5931698
Angustibalin|C09293	327.1203739	-1	[M+Na]+	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	173.6875521
Angustibalin|C09293	322.1649739	-1	[M+NH4]+	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	172.8266713
Anisatin|C09294	329.1231178	-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	172.9146377
Anisatin|C09294	311.1125178	-1	[M+H-H2O]+	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	169.8631708
Anisatin|C09294	351.1051178	-1	[M+Na]+	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	176.5464368
Anisatin|C09294	346.1497178	-1	[M+NH4]+	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	175.7366483
Arbusculin A|C09295	251.1641947	-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	159.5620141
Arbusculin A|C09295	233.1535947	-1	[M+H-H2O]+	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	155.9177363
Arbusculin A|C09295	273.1461947	-1	[M+Na]+	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	163.9204388
Arbusculin A|C09295	268.1907947	-1	[M+NH4]+	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	162.9465672
Archangelolide|C09296	549.2694478	-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	226.6557162
Archangelolide|C09296	531.2588478	-1	[M+H-H2O]+	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	225.4132723
Archangelolide|C09296	571.2514478	-1	[M+Na]+	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	228.089285
Archangelolide|C09296	566.2960478	-1	[M+NH4]+	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	227.7740638
Arctiopicrin|C09297	351.1802388	-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	184.8676269
Arctiopicrin|C09297	333.1696388	-1	[M+H-H2O]+	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	182.0227074
Arctiopicrin|C09297	373.1622388	-1	[M+Na]+	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	188.248072
Arctiopicrin|C09297	368.2068388	-1	[M+NH4]+	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	187.4948694
Arctolide|C09298	321.1332885	-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	174.216292
Arctolide|C09298	303.1226885	-1	[M+H-H2O]+	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	171.1702333
Arctolide|C09298	343.1152885	-1	[M+Na]+	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	177.8419654
Arctolide|C09298	338.1598885	-1	[M+NH4]+	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	177.0335126
Arnicolide A|C09299	307.154024	-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	170.5846558
Arnicolide A|C09299	289.143424	-1	[M+H-H2O]+	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	167.3972504
Arnicolide A|C09299	329.136024	-1	[M+Na]+	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	174.3833518
Arnicolide A|C09299	324.180624	-1	[M+NH4]+	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	173.5358496
Aromaticin|C09300	247.1328946	-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	156.6993233
Aromaticin|C09300	229.1222946	-1	[M+H-H2O]+	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	152.9472903
Aromaticin|C09300	269.1148946	-1	[M+Na]+	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	161.1887427
Aromaticin|C09300	264.1594946	-1	[M+NH4]+	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	160.1853935
Artabsin|C09301	249.1485447	-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	158.0170989
Artabsin|C09301	231.1379447	-1	[M+H-H2O]+	BXBCLQRTBGRRDB-MJVIGCOGSA-N	C15H20O3	C[C@H]1[C@@H]2CC[C@](C3=CCC(=C3[C@H]2OC1=O)C)(C)O	Gamma butyrolactones	154.3147237
Artabsin|C09301	271.1305447	-1	[M+Na]+	BXBCLQRTBGRRDB-MJVIGCOGSA-N	C15H20O3	C[C@H]1[C@@H]2CC[C@](C3=CCC(=C3[C@H]2OC1=O)C)(C)O	Gamma butyrolactones	162.4458278
Artabsin|C09301	266.1751447	-1	[M+NH4]+	BXBCLQRTBGRRDB-MJVIGCOGSA-N	C15H20O3	C[C@H]1[C@@H]2CC[C@](C3=CCC(=C3[C@H]2OC1=O)C)(C)O	Gamma butyrolactones	161.4561669
Artecanin|C09302	279.1227238	-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	163.5289883
Artecanin|C09302	261.1121238	-1	[M+H-H2O]+	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	160.1362344
Artecanin|C09302	301.1047238	-1	[M+Na]+	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	167.5788032
Artecanin|C09302	296.1493238	-1	[M+NH4]+	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	166.6746505
Arteglasin A|C09303	305.1383739	-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	170.4693222
Arteglasin A|C09303	287.1277739	-1	[M+H-H2O]+	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	167.3243856
Arteglasin A|C09303	327.1203739	-1	[M+Na]+	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	174.2160031
Arteglasin A|C09303	322.1649739	-1	[M+NH4]+	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	173.3802435
Artemisiifolin|C09304	265.1434593	-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	163.4113662
Artemisiifolin|C09304	247.1328593	-1	[M+H-H2O]+	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	159.7472554
Artemisiifolin|C09304	287.1254593	-1	[M+Na]+	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	167.7920895
Artemisiifolin|C09304	282.1700593	-1	[M+NH4]+	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	166.8133737
Psoralen|C09305	187.0389941	-1	[M+H]+	ZCCUUQDIBDJBTK-UHFFFAOYSA-N	C11H6O3	C1=CC(=O)OC2=CC3=C(C=CO3)C=C21	Psoralens	137.6553721
Psoralen|C09305	169.0283941	-1	[M+H-H2O]+	ZCCUUQDIBDJBTK-UHFFFAOYSA-N	C11H6O3	C1=CC(=O)OC2=CC3=C(C=CO3)C=C21	Psoralens	133.050397
Psoralen|C09305	209.0209941	-1	[M+Na]+	ZCCUUQDIBDJBTK-UHFFFAOYSA-N	C11H6O3	C1=CC(=O)OC2=CC3=C(C=CO3)C=C21	Psoralens	143.1884523
Psoralen|C09305	204.0655941	-1	[M+NH4]+	ZCCUUQDIBDJBTK-UHFFFAOYSA-N	C11H6O3	C1=CC(=O)OC2=CC3=C(C=CO3)C=C21	Psoralens	141.9495991
Sulfur dioxide|C09306	64.96920024	-1	[M+H]+	RAHZWNYVWXNFOC-UHFFFAOYSA-N	O2S	O=S=O	Other non-metal oxides	129.2882485
Sulfur dioxide|C09306	46.95860024	-1	[M+H-H2O]+	RAHZWNYVWXNFOC-UHFFFAOYSA-N	O2S	O=S=O	Other non-metal oxides	124.8016498
Sulfur dioxide|C09306	86.95120024	-1	[M+Na]+	RAHZWNYVWXNFOC-UHFFFAOYSA-N	O2S	O=S=O	Other non-metal oxides	134.6931156
Sulfur dioxide|C09306	81.99580024	-1	[M+NH4]+	RAHZWNYVWXNFOC-UHFFFAOYSA-N	O2S	O=S=O	Other non-metal oxides	133.481611
Pteryxin|C09307	387.1438532	-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	189.8826157
Pteryxin|C09307	369.1332532	-1	[M+H-H2O]+	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	187.0814379
Pteryxin|C09307	409.1258532	-1	[M+Na]+	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	193.2091496
Pteryxin|C09307	404.1704532	-1	[M+NH4]+	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	192.4681469
Rutamarin|C09308	357.1696741	-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	185.8643456
Rutamarin|C09308	339.1590741	-1	[M+H-H2O]+	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	182.9128764
Rutamarin|C09308	379.1516741	-1	[M+Na]+	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	189.3765303
Rutamarin|C09308	374.1962741	-1	[M+NH4]+	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	188.5934684
Rutarin|C09309	425.1442472	-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	197.6520171
Rutarin|C09309	407.1336472	-1	[M+H-H2O]+	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	195.1844154
Rutarin|C09309	447.1262472	-1	[M+Na]+	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	200.5706191
Rutarin|C09309	442.1708472	-1	[M+NH4]+	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	199.9216443
Samidin|C09310	387.1438532	-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	189.9916068
Samidin|C09310	369.1332532	-1	[M+H-H2O]+	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	187.2308851
Samidin|C09310	409.1258532	-1	[M+Na]+	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	193.2688976
Samidin|C09310	404.1704532	-1	[M+NH4]+	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	192.5389822
Scoparone|C09311	207.0652089	-1	[M+H]+	GUAFOGOEJLSQBT-UHFFFAOYSA-N	C11H10O4	COC1=C(C=C2C(=C1)C=CC(=O)O2)OC	Coumarins and derivatives	143.2555465
Scoparone|C09311	189.0546089	-1	[M+H-H2O]+	GUAFOGOEJLSQBT-UHFFFAOYSA-N	C11H10O4	COC1=C(C=C2C(=C1)C=CC(=O)O2)OC	Coumarins and derivatives	138.9395096
Scoparone|C09311	229.0472089	-1	[M+Na]+	GUAFOGOEJLSQBT-UHFFFAOYSA-N	C11H10O4	COC1=C(C=C2C(=C1)C=CC(=O)O2)OC	Coumarins and derivatives	148.4342556
Scoparone|C09311	224.0918089	-1	[M+NH4]+	GUAFOGOEJLSQBT-UHFFFAOYSA-N	C11H10O4	COC1=C(C=C2C(=C1)C=CC(=O)O2)OC	Coumarins and derivatives	147.275446
Seselin|C09312	229.0859443	-1	[M+H]+	QUVCQYQEIOLHFZ-UHFFFAOYSA-N	C14H12O3	CC1(C=CC2=C(O1)C=CC3=C2OC(=O)C=C3)C	Angular pyranocoumarins	148.576377
Seselin|C09312	211.0753443	-1	[M+H-H2O]+	QUVCQYQEIOLHFZ-UHFFFAOYSA-N	C14H12O3	CC1(C=CC2=C(O1)C=CC3=C2OC(=O)C=C3)C	Angular pyranocoumarins	144.2999027
Seselin|C09312	251.0679443	-1	[M+Na]+	QUVCQYQEIOLHFZ-UHFFFAOYSA-N	C14H12O3	CC1(C=CC2=C(O1)C=CC3=C2OC(=O)C=C3)C	Angular pyranocoumarins	153.7064595
Seselin|C09312	246.1125443	-1	[M+NH4]+	QUVCQYQEIOLHFZ-UHFFFAOYSA-N	C14H12O3	CC1(C=CC2=C(O1)C=CC3=C2OC(=O)C=C3)C	Angular pyranocoumarins	152.5586417
5,6,7-Trimethoxycoumarin|C09313	237.0757736	-1	[M+H]+	FOBNRKTURPWTQX-UHFFFAOYSA-N	C12H12O5	COC1=C(C(=C2C=CC(=O)OC2=C1)OC)OC	Coumarins and derivatives	150.724374
5,6,7-Trimethoxycoumarin|C09313	219.0651736	-1	[M+H-H2O]+	FOBNRKTURPWTQX-UHFFFAOYSA-N	C12H12O5	COC1=C(C(=C2C=CC(=O)OC2=C1)OC)OC	Coumarins and derivatives	146.6869712
5,6,7-Trimethoxycoumarin|C09313	259.0577736	-1	[M+Na]+	FOBNRKTURPWTQX-UHFFFAOYSA-N	C12H12O5	COC1=C(C(=C2C=CC(=O)OC2=C1)OC)OC	Coumarins and derivatives	155.5614373
5,6,7-Trimethoxycoumarin|C09313	254.1023736	-1	[M+NH4]+	FOBNRKTURPWTQX-UHFFFAOYSA-N	C12H12O5	COC1=C(C(=C2C=CC(=O)OC2=C1)OC)OC	Coumarins and derivatives	154.4797879
Trioxsalen|C09314	229.0859443	-1	[M+H]+	FMHHVULEAZTJMA-UHFFFAOYSA-N	C14H12O3	CC1=CC(=O)OC2=C1C=C3C=C(OC3=C2C)C	Psoralens	147.4313943
Trioxsalen|C09314	211.0753443	-1	[M+H-H2O]+	FMHHVULEAZTJMA-UHFFFAOYSA-N	C14H12O3	CC1=CC(=O)OC2=C1C=C3C=C(OC3=C2C)C	Psoralens	143.2184755
Trioxsalen|C09314	251.0679443	-1	[M+Na]+	FMHHVULEAZTJMA-UHFFFAOYSA-N	C14H12O3	CC1=CC(=O)OC2=C1C=C3C=C(OC3=C2C)C	Psoralens	152.4837557
Trioxsalen|C09314	246.1125443	-1	[M+NH4]+	FMHHVULEAZTJMA-UHFFFAOYSA-N	C14H12O3	CC1=CC(=O)OC2=C1C=C3C=C(OC3=C2C)C	Psoralens	151.3534719
Umbelliferone|C09315	163.0389941	-1	[M+H]+	ORHBXUUXSCNDEV-UHFFFAOYSA-N	C9H6O3	C1=CC(=CC2=C1C=CC(=O)O2)O	7-hydroxycoumarins	132.0786049
Umbelliferone|C09315	145.0283941	-1	[M+H-H2O]+	ORHBXUUXSCNDEV-UHFFFAOYSA-N	C9H6O3	C1=CC(=CC2=C1C=CC(=O)O2)O	7-hydroxycoumarins	127.3377831
Umbelliferone|C09315	185.0209941	-1	[M+Na]+	ORHBXUUXSCNDEV-UHFFFAOYSA-N	C9H6O3	C1=CC(=CC2=C1C=CC(=O)O2)O	7-hydroxycoumarins	137.7789092
Umbelliferone|C09315	180.0655941	-1	[M+NH4]+	ORHBXUUXSCNDEV-UHFFFAOYSA-N	C9H6O3	C1=CC(=CC2=C1C=CC(=O)O2)O	7-hydroxycoumarins	136.5022267
Visnadin|C09316	389.1595033	-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	190.9527378
Visnadin|C09316	371.1489033	-1	[M+H-H2O]+	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	188.2502876
Visnadin|C09316	411.1415033	-1	[M+Na]+	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	194.1591963
Visnadin|C09316	406.1861033	-1	[M+NH4]+	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	193.4452196
Xanthyletin|C09317	229.0859443	-1	[M+H]+	QOTBQNVNUBKJMS-UHFFFAOYSA-N	C14H12O3	CC1(C=CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)C	Linear pyranocoumarins	148.5227991
Xanthyletin|C09317	211.0753443	-1	[M+H-H2O]+	QOTBQNVNUBKJMS-UHFFFAOYSA-N	C14H12O3	CC1(C=CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)C	Linear pyranocoumarins	144.2480351
Xanthyletin|C09317	251.0679443	-1	[M+Na]+	QOTBQNVNUBKJMS-UHFFFAOYSA-N	C14H12O3	CC1(C=CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)C	Linear pyranocoumarins	153.6508064
Xanthyletin|C09317	246.1125443	-1	[M+NH4]+	QOTBQNVNUBKJMS-UHFFFAOYSA-N	C14H12O3	CC1(C=CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)C	Linear pyranocoumarins	152.5034552
Abyssinone I|C09318	323.1278092	-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	179.5762577
Abyssinone I|C09318	305.1172092	-1	[M+H-H2O]+	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	176.0667199
Abyssinone I|C09318	345.1098092	-1	[M+Na]+	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	183.7676926
Abyssinone I|C09318	340.1544092	-1	[M+NH4]+	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	182.831701
Abyssinone V|C09319	409.2009742	-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	201.7767929
Abyssinone V|C09319	391.1903742	-1	[M+H-H2O]+	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	199.116345
Abyssinone V|C09319	431.1829742	-1	[M+Na]+	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	204.9345349
Abyssinone V|C09319	426.2275742	-1	[M+NH4]+	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	204.2312936
Afzelechin|C09320	275.0914237	-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	165.0364671
Afzelechin|C09320	257.0808237	-1	[M+H-H2O]+	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	161.2349994
Afzelechin|C09320	297.0734237	-1	[M+Na]+	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	169.5838498
Afzelechin|C09320	292.1180237	-1	[M+NH4]+	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	168.5676607
2'-Hydroxychalcone|C09321	225.0910297	-1	[M+H]+	AETKQQBRKSELEL-ZHACJKMWSA-N	C15H12O2	C1=CC=C(C=C1)/C=C/C(=O)C2=CC=CC=C2O	2'-Hydroxychalcones	150.9331581
2'-Hydroxychalcone|C09321	207.0804297	-1	[M+H-H2O]+	AETKQQBRKSELEL-ZHACJKMWSA-N	C15H12O2	C1=CC=C(C=C1)/C=C/C(=O)C2=CC=CC=C2O	2'-Hydroxychalcones	146.6096761
2'-Hydroxychalcone|C09321	247.0730297	-1	[M+Na]+	AETKQQBRKSELEL-ZHACJKMWSA-N	C15H12O2	C1=CC=C(C=C1)/C=C/C(=O)C2=CC=CC=C2O	2'-Hydroxychalcones	156.1202084
2'-Hydroxychalcone|C09321	242.1176297	-1	[M+NH4]+	AETKQQBRKSELEL-ZHACJKMWSA-N	C15H12O2	C1=CC=C(C=C1)/C=C/C(=O)C2=CC=CC=C2O	2'-Hydroxychalcones	154.9595888
Actinodaphnine|C09322	312.1230582	-1	[M+H]+	VYJUHRAQPIBWNV-LBPRGKRZSA-N	C18H17NO4	COC1=C(C=C2C[C@H]3C4=C(C2=C1)C5=C(C=C4CCN3)OCO5)O	Aporphines	173.1681735
Actinodaphnine|C09322	294.1124582	-1	[M+H-H2O]+	VYJUHRAQPIBWNV-LBPRGKRZSA-N	C18H17NO4	COC1=C(C=C2C[C@H]3C4=C(C2=C1)C5=C(C=C4CCN3)OCO5)O	Aporphines	169.7733424
Actinodaphnine|C09322	334.1050582	-1	[M+Na]+	VYJUHRAQPIBWNV-LBPRGKRZSA-N	C18H17NO4	COC1=C(C=C2C[C@H]3C4=C(C2=C1)C5=C(C=C4CCN3)OCO5)O	Aporphines	177.2190879
Actinodaphnine|C09322	329.1496582	-1	[M+NH4]+	VYJUHRAQPIBWNV-LBPRGKRZSA-N	C18H17NO4	COC1=C(C=C2C[C@H]3C4=C(C2=C1)C5=C(C=C4CCN3)OCO5)O	Aporphines	176.3148226
Adiantifoline|C09323	727.3589316	-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	267.6176172
Adiantifoline|C09323	709.3483316	-1	[M+H-H2O]+	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	266.9044867
Adiantifoline|C09323	749.3409316	-1	[M+Na]+	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	268.4248748
Adiantifoline|C09323	744.3855316	-1	[M+NH4]+	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	268.2489364
(+)-Adlumine|C09324	384.1441876	-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	191.4446857
(+)-Adlumine|C09324	366.1335876	-1	[M+H-H2O]+	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	188.5548689
(+)-Adlumine|C09324	406.1261876	-1	[M+Na]+	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	194.8790351
(+)-Adlumine|C09324	401.1707876	-1	[M+NH4]+	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	194.113765
Aknadicine|C09325	346.164923	-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	181.4564118
Aknadicine|C09325	328.154323	-1	[M+H-H2O]+	KTRLYLXLXTXHPM-RBUKOAKNSA-N	C19H23NO5	COC1=C(C2=C(CC[C@@]34[C@@]2(CCN3)CC(=O)C(=C4OC)OC)C=C1)O	Hasubanan alkaloids	178.4995433
Aknadicine|C09325	368.146923	-1	[M+Na]+	KTRLYLXLXTXHPM-RBUKOAKNSA-N	C19H23NO5	COC1=C(C2=C(CC[C@@]34[C@@]2(CCN3)CC(=O)C(=C4OC)OC)C=C1)O	Hasubanan alkaloids	184.9734096
Aknadicine|C09325	363.191523	-1	[M+NH4]+	KTRLYLXLXTXHPM-RBUKOAKNSA-N	C19H23NO5	COC1=C(C2=C(CC[C@@]34[C@@]2(CCN3)CC(=O)C(=C4OC)OC)C=C1)O	Hasubanan alkaloids	184.1894344
Alamarine|C09326	339.1339572	-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	179.9523183
Alamarine|C09326	321.1233572	-1	[M+H-H2O]+	HDIPTJUHEOGXQC-SNVBAGLBSA-N	C19H18N2O4	C[C@H](C1=C2C=C3C4=CC(=C(C=C4CCN3C(=O)C2=CN=C1)OC)O)O	Naphthyridines	176.7466787
Alamarine|C09326	361.1159572	-1	[M+Na]+	HDIPTJUHEOGXQC-SNVBAGLBSA-N	C19H18N2O4	C[C@H](C1=C2C=C3C4=CC(=C(C=C4CCN3C(=O)C2=CN=C1)OC)O)O	Naphthyridines	183.7718282
Alamarine|C09326	356.1605572	-1	[M+NH4]+	HDIPTJUHEOGXQC-SNVBAGLBSA-N	C19H18N2O4	C[C@H](C1=C2C=C3C4=CC(=C(C=C4CCN3C(=O)C2=CN=C1)OC)O)O	Naphthyridines	182.9197701
Alangicine|C09327	481.2697225	-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	216.2612313
Alangicine|C09327	463.2591225	-1	[M+H-H2O]+	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	214.2630967
Alangicine|C09327	503.2517225	-1	[M+Na]+	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	218.6138121
Alangicine|C09327	498.2963225	-1	[M+NH4]+	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	218.0917543
Alangimarckine|C09328	476.2907923	-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	219.1624519
Alangimarckine|C09328	458.2801923	-1	[M+H-H2O]+	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	217.1091666
Alangimarckine|C09328	498.2727923	-1	[M+Na]+	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	221.5819382
Alangimarckine|C09328	493.3173923	-1	[M+NH4]+	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	221.0448383
Alangimarine|C09329	321.1233925	-1	[M+H]+	JWOCTFIJQXTYOK-UHFFFAOYSA-N	C19H16N2O3	COC1=C(C=C2C(=C1)CCN3C2=CC4=C(C=NC=C4C3=O)C=C)O	Naphthyridines	175.380285
Alangimarine|C09329	303.1127925	-1	[M+H-H2O]+	JWOCTFIJQXTYOK-UHFFFAOYSA-N	C19H16N2O3	COC1=C(C=C2C(=C1)CCN3C2=CC4=C(C=NC=C4C3=O)C=C)O	Naphthyridines	171.9599952
Alangimarine|C09329	343.1053925	-1	[M+Na]+	JWOCTFIJQXTYOK-UHFFFAOYSA-N	C19H16N2O3	COC1=C(C=C2C(=C1)CCN3C2=CC4=C(C=NC=C4C3=O)C=C)O	Naphthyridines	179.4620802
Alangimarine|C09329	338.1499925	-1	[M+NH4]+	JWOCTFIJQXTYOK-UHFFFAOYSA-N	C19H16N2O3	COC1=C(C=C2C(=C1)CCN3C2=CC4=C(C=NC=C4C3=O)C=C)O	Naphthyridines	178.5508714
Alangiside|C09330	506.2020964	-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	218.0082559
Alangiside|C09330	488.1914964	-1	[M+H-H2O]+	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	216.2327224
Alangiside|C09330	528.1840964	-1	[M+Na]+	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	220.0854829
Alangiside|C09330	523.2286964	-1	[M+NH4]+	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	219.6258441
Alpinine|C09331	416.2067879	-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	201.063937
Alpinine|C09331	398.1961879	-1	[M+H-H2O]+	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	198.4798855
Alpinine|C09331	438.1887879	-1	[M+Na]+	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	204.1272655
Alpinine|C09331	433.2333879	-1	[M+NH4]+	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	203.4454184
THF-L-glutamate|C09332	575.2208748	-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	220.9806969
THF-L-glutamate|C09332	557.2102748	-1	[M+H-H2O]+	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	220.0501238
THF-L-glutamate|C09332	597.2028748	-1	[M+Na]+	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	222.0316216
THF-L-glutamate|C09332	592.2474748	-1	[M+NH4]+	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	221.8028448
Amurensine|C09333	326.1387082	-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	177.5486775
Amurensine|C09333	308.1281082	-1	[M+H-H2O]+	BXWVSGUITWLTOD-CABCVRRESA-N	C19H19NO4	CN1C[C@@H]2C3=CC(=C(C=C3C[C@H]1C4=CC5=C(C=C24)OCO5)OC)O	Dibenzocycloheptenes	174.3269596
Amurensine|C09333	348.1207082	-1	[M+Na]+	BXWVSGUITWLTOD-CABCVRRESA-N	C19H19NO4	CN1C[C@@H]2C3=CC(=C(C=C3C[C@H]1C4=CC5=C(C=C24)OCO5)OC)O	Dibenzocycloheptenes	181.3884668
Amurensine|C09333	343.1653082	-1	[M+NH4]+	BXWVSGUITWLTOD-CABCVRRESA-N	C19H19NO4	CN1C[C@@H]2C3=CC(=C(C=C3C[C@H]1C4=CC5=C(C=C24)OCO5)OC)O	Dibenzocycloheptenes	180.5317755
Amurine|C09334	326.1387082	-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	176.6308897
Amurine|C09334	308.1281082	-1	[M+H-H2O]+	HTAGIZQYGRLQQX-AUUYWEPGSA-N	C19H19NO4	CN1CC[C@]23C=C(C(=O)C=C2[C@H]1CC4=CC5=C(C=C34)OCO5)OC	Phenanthrenes and derivatives	173.4183229
Amurine|C09334	348.1207082	-1	[M+Na]+	HTAGIZQYGRLQQX-AUUYWEPGSA-N	C19H19NO4	CN1CC[C@]23C=C(C(=O)C=C2[C@H]1CC4=CC5=C(C=C34)OCO5)OC	Phenanthrenes and derivatives	180.460009
Amurine|C09334	343.1653082	-1	[M+NH4]+	HTAGIZQYGRLQQX-AUUYWEPGSA-N	C19H19NO4	CN1CC[C@]23C=C(C(=O)C=C2[C@H]1CC4=CC5=C(C=C34)OCO5)OC	Phenanthrenes and derivatives	179.6056749
Ancistrocladine|C09335	408.2169586	-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	200.6100701
Ancistrocladine|C09335	390.2063586	-1	[M+H-H2O]+	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	197.9878119
Ancistrocladine|C09335	430.1989586	-1	[M+Na]+	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	203.7205422
Ancistrocladine|C09335	425.2435586	-1	[M+NH4]+	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	203.0280197
Angoline|C09336	380.1492729	-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	190.774271
Angoline|C09336	362.1386729	-1	[M+H-H2O]+	LVWAKZBZWYHYCJ-UHFFFAOYSA-N	C22H21NO5	CN1C(C2=C(C=CC(=C2OC)OC)C3=C1C4=CC5=C(C=C4C=C3)OCO5)OC	Dihydrobenzophenanthridine alkaloids	187.7869808
Angoline|C09336	402.1312729	-1	[M+Na]+	LVWAKZBZWYHYCJ-UHFFFAOYSA-N	C22H21NO5	CN1C(C2=C(C=CC(=C2OC)OC)C3=C1C4=CC5=C(C=C4C=C3)OCO5)OC	Dihydrobenzophenanthridine alkaloids	194.3278861
Angoline|C09336	397.1758729	-1	[M+NH4]+	LVWAKZBZWYHYCJ-UHFFFAOYSA-N	C22H21NO5	CN1C(C2=C(C=CC(=C2OC)OC)C3=C1C4=CC5=C(C=C4C=C3)OCO5)OC	Dihydrobenzophenanthridine alkaloids	193.5357034
Ankorine|C09337	336.2169586	-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	181.3851044
Ankorine|C09337	318.2063586	-1	[M+H-H2O]+	UYQRWUWLBSTWCM-XEZPLFJOSA-N	C19H29NO4	CC[C@H]1CN2CCC3=C(C(=C(C=C3[C@@H]2C[C@@H]1CCO)OC)OC)O	Quinolizidines	178.3864894
Ankorine|C09337	358.1989586	-1	[M+Na]+	UYQRWUWLBSTWCM-XEZPLFJOSA-N	C19H29NO4	CC[C@H]1CN2CCC3=C(C(=C(C=C3[C@@H]2C[C@@H]1CCO)OC)OC)O	Quinolizidines	184.9540326
Ankorine|C09337	353.2435586	-1	[M+NH4]+	UYQRWUWLBSTWCM-XEZPLFJOSA-N	C19H29NO4	CC[C@H]1CN2CCC3=C(C(=C(C=C3[C@@H]2C[C@@H]1CCO)OC)OC)O	Quinolizidines	184.1582582
Annolobine|C09338	282.1124935	-1	[M+H]+	LTSPCGWFQLHECP-CYBMUJFWSA-N	C17H15NO3	C1CN[C@@H]2CC3=C(C=CC(=C3)O)C4=C2C1=CC5=C4OCO5	Aporphines	165.9403865
Annolobine|C09338	264.1018935	-1	[M+H-H2O]+	LTSPCGWFQLHECP-CYBMUJFWSA-N	C17H15NO3	C1CN[C@@H]2CC3=C(C=CC(=C3)O)C4=C2C1=CC5=C4OCO5	Aporphines	162.3021029
Annolobine|C09338	304.0944935	-1	[M+Na]+	LTSPCGWFQLHECP-CYBMUJFWSA-N	C17H15NO3	C1CN[C@@H]2CC3=C(C=CC(=C3)O)C4=C2C1=CC5=C4OCO5	Aporphines	170.289362
Annolobine|C09338	299.1390935	-1	[M+NH4]+	LTSPCGWFQLHECP-CYBMUJFWSA-N	C17H15NO3	C1CN[C@@H]2CC3=C(C=CC(=C3)O)C4=C2C1=CC5=C4OCO5	Aporphines	169.3178232
(-)-Annonaine|C09339	266.1175788	-1	[M+H]+	VZTUKBKUWSHDFM-CYBMUJFWSA-N	C17H15NO2	C1CN[C@@H]2CC3=CC=CC=C3C4=C2C1=CC5=C4OCO5	Aporphines	162.0648911
(-)-Annonaine|C09339	248.1069788	-1	[M+H-H2O]+	VZTUKBKUWSHDFM-CYBMUJFWSA-N	C17H15NO2	C1CN[C@@H]2CC3=CC=CC=C3C4=C2C1=CC5=C4OCO5	Aporphines	158.2751238
(-)-Annonaine|C09339	288.0995788	-1	[M+Na]+	VZTUKBKUWSHDFM-CYBMUJFWSA-N	C17H15NO2	C1CN[C@@H]2CC3=CC=CC=C3C4=C2C1=CC5=C4OCO5	Aporphines	166.5995412
(-)-Annonaine|C09339	283.1441788	-1	[M+NH4]+	VZTUKBKUWSHDFM-CYBMUJFWSA-N	C17H15NO2	C1CN[C@@H]2CC3=CC=CC=C3C4=C2C1=CC5=C4OCO5	Aporphines	165.5860744
(-)-Apoglaziovine|C09340	298.1437936	-1	[M+H]+	QZGHIQMJUDEEIB-CQSZACIVSA-N	C18H19NO3	CN1CCC2=CC(=C(C3=C2[C@H]1CC4=C3C=C(C=C4)O)O)OC	Aporphines	170.1805912
(-)-Apoglaziovine|C09340	280.1331936	-1	[M+H-H2O]+	QZGHIQMJUDEEIB-CQSZACIVSA-N	C18H19NO3	CN1CCC2=CC(=C(C3=C2[C@H]1CC4=C3C=C(C=C4)O)O)OC	Aporphines	166.6908155
(-)-Apoglaziovine|C09340	320.1257936	-1	[M+Na]+	QZGHIQMJUDEEIB-CQSZACIVSA-N	C18H19NO3	CN1CCC2=CC(=C(C3=C2[C@H]1CC4=C3C=C(C=C4)O)O)OC	Aporphines	174.3480596
(-)-Apoglaziovine|C09340	315.1703936	-1	[M+NH4]+	QZGHIQMJUDEEIB-CQSZACIVSA-N	C18H19NO3	CN1CCC2=CC(=C(C3=C2[C@H]1CC4=C3C=C(C=C4)O)O)OC	Aporphines	173.4174577
(-)-Argemonine|C09341	356.1856585	-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	187.9736411
(-)-Argemonine|C09341	338.1750585	-1	[M+H-H2O]+	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	185.0384446
(-)-Argemonine|C09341	378.1676585	-1	[M+Na]+	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	191.4649907
(-)-Argemonine|C09341	373.2122585	-1	[M+NH4]+	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	190.686719
Armepavine|C09342	314.1750938	-1	[M+H]+	ZBKFZIUKXTWQTP-QGZVFWFLSA-N	C19H23NO3	CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)O)OC)OC	Benzylisoquinolines	177.1824553
Armepavine|C09342	296.1644938	-1	[M+H-H2O]+	ZBKFZIUKXTWQTP-QGZVFWFLSA-N	C19H23NO3	CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)O)OC)OC	Benzylisoquinolines	173.7851348
Armepavine|C09342	336.1570938	-1	[M+Na]+	ZBKFZIUKXTWQTP-QGZVFWFLSA-N	C19H23NO3	CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)O)OC)OC	Benzylisoquinolines	181.2374427
Armepavine|C09342	331.2016938	-1	[M+NH4]+	ZBKFZIUKXTWQTP-QGZVFWFLSA-N	C19H23NO3	CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)O)OC)OC	Benzylisoquinolines	180.3321595
Atheroline|C09343	338.1023227	-1	[M+H]+	AEMFUIANPMSGQQ-UHFFFAOYSA-N	C19H15NO5	COC1=CC2=C3C4=C(C(=O)C2=CC1=O)NC=CC4=CC(=C3OC)OC	NA	176.8762883
Atheroline|C09343	320.0917227	-1	[M+H-H2O]+	AEMFUIANPMSGQQ-UHFFFAOYSA-N	C19H15NO5	COC1=CC2=C3C4=C(C(=O)C2=CC1=O)NC=CC4=CC(=C3OC)OC	NA	173.5748198
Atheroline|C09343	360.0843227	-1	[M+Na]+	AEMFUIANPMSGQQ-UHFFFAOYSA-N	C19H15NO5	COC1=CC2=C3C4=C(C(=O)C2=CC1=O)NC=CC4=CC(=C3OC)OC	NA	180.812523
Atheroline|C09343	355.1289227	-1	[M+NH4]+	AEMFUIANPMSGQQ-UHFFFAOYSA-N	C19H15NO5	COC1=CC2=C3C4=C(C(=O)C2=CC1=O)NC=CC4=CC(=C3OC)OC	NA	179.9341761
Artemisin|C09344	263.1278092	-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	160.4081963
Artemisin|C09344	245.1172092	-1	[M+H-H2O]+	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	156.7584482
Artemisin|C09344	285.1098092	-1	[M+Na]+	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	164.7718125
Artemisin|C09344	280.1544092	-1	[M+NH4]+	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	163.7969125
Artemorin|C09345	249.1485447	-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	160.4530052
Artemorin|C09345	231.1379447	-1	[M+H-H2O]+	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	156.6505494
Artemorin|C09345	271.1305447	-1	[M+Na]+	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	165.0036867
Artemorin|C09345	266.1751447	-1	[M+NH4]+	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	163.9865548
Autumnolide|C09346	281.1383739	-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	165.8849239
Autumnolide|C09346	263.1277739	-1	[M+H-H2O]+	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	162.5736987
Autumnolide|C09346	303.1203739	-1	[M+Na]+	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	169.8347594
Autumnolide|C09346	298.1649739	-1	[M+NH4]+	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	168.9531888
Atherospermidine|C09347	306.0761079	-1	[M+H]+	MDFFNDBAEOHIDY-UHFFFAOYSA-N	C18H11NO4	COC1=C2C(=C3C4=CC=CC=C4C(=O)C5=NC=CC1=C35)OCO2	Aporphines	169.3241842
Atherospermidine|C09347	288.0655079	-1	[M+H-H2O]+	MDFFNDBAEOHIDY-UHFFFAOYSA-N	C18H11NO4	COC1=C2C(=C3C4=CC=CC=C4C(=O)C5=NC=CC1=C35)OCO2	Aporphines	165.7362012
Atherospermidine|C09347	328.0581079	-1	[M+Na]+	MDFFNDBAEOHIDY-UHFFFAOYSA-N	C18H11NO4	COC1=C2C(=C3C4=CC=CC=C4C(=O)C5=NC=CC1=C35)OCO2	Aporphines	173.6105639
Atherospermidine|C09347	323.1027079	-1	[M+NH4]+	MDFFNDBAEOHIDY-UHFFFAOYSA-N	C18H11NO4	COC1=C2C(=C3C4=CC=CC=C4C(=O)C5=NC=CC1=C35)OCO2	Aporphines	172.6532487
6,7-Dimethoxyisoquinoline|C09348	190.0862787	-1	[M+H]+	JAJVYESKUNMYPN-UHFFFAOYSA-N	C11H11NO2	COC1=C(C=C2C=NC=CC2=C1)OC	Isoquinolines and derivatives	140.2994221
6,7-Dimethoxyisoquinoline|C09348	172.0756787	-1	[M+H-H2O]+	JAJVYESKUNMYPN-UHFFFAOYSA-N	C11H11NO2	COC1=C(C=C2C=NC=CC2=C1)OC	Isoquinolines and derivatives	135.8920737
6,7-Dimethoxyisoquinoline|C09348	212.0682787	-1	[M+Na]+	JAJVYESKUNMYPN-UHFFFAOYSA-N	C11H11NO2	COC1=C(C=C2C=NC=CC2=C1)OC	Isoquinolines and derivatives	145.590702
6,7-Dimethoxyisoquinoline|C09348	207.1128787	-1	[M+NH4]+	JAJVYESKUNMYPN-UHFFFAOYSA-N	C11H11NO2	COC1=C(C=C2C=NC=CC2=C1)OC	Isoquinolines and derivatives	144.4064108
Baileyin|C09349	265.1434593	-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	163.8240029
Baileyin|C09349	247.1328593	-1	[M+H-H2O]+	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	160.2098247
Baileyin|C09349	287.1254593	-1	[M+Na]+	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	168.1442487
Baileyin|C09349	282.1700593	-1	[M+NH4]+	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	167.1791206
Bakkenolide A|C09350	235.1692801	-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	153.8985404
Bakkenolide A|C09350	217.1586801	-1	[M+H-H2O]+	OVXAYHNZXBOVPV-QMGNLALYSA-N	C15H22O2	C[C@H]1CCC[C@H]2[C@@]1(C[C@]3(C2)C(=C)COC3=O)C	Terpene lactones	150.1079724
Bakkenolide A|C09350	257.1512801	-1	[M+Na]+	OVXAYHNZXBOVPV-QMGNLALYSA-N	C15H22O2	C[C@H]1CCC[C@H]2[C@@]1(C[C@]3(C2)C(=C)COC3=O)C	Terpene lactones	158.4368656
Bakkenolide A|C09350	252.1958801	-1	[M+NH4]+	OVXAYHNZXBOVPV-QMGNLALYSA-N	C15H22O2	C[C@H]1CCC[C@H]2[C@@]1(C[C@]3(C2)C(=C)COC3=O)C	Terpene lactones	157.4223132
Budlein A|C09351	375.1438532	-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	187.9575832
Budlein A|C09351	357.1332532	-1	[M+H-H2O]+	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	185.2369013
Budlein A|C09351	397.1258532	-1	[M+Na]+	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	191.1860599
Budlein A|C09351	392.1704532	-1	[M+NH4]+	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	190.4671437
(+)-Bebeerine|C09352	595.2802872	-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	242.491115
(+)-Bebeerine|C09352	577.2696872	-1	[M+H-H2O]+	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	241.1794008
(+)-Bebeerine|C09352	617.2622872	-1	[M+Na]+	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	244.0130842
(+)-Bebeerine|C09352	612.3068872	-1	[M+NH4]+	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	243.6775646
Calaxin|C09353	345.1332885	-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	179.8998671
Calaxin|C09353	327.1226885	-1	[M+H-H2O]+	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	176.9183065
Calaxin|C09353	367.1152885	-1	[M+Na]+	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	183.4464655
Calaxin|C09353	362.1598885	-1	[M+NH4]+	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	182.6558695
Chamissonin|C09355	265.1434593	-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	163.9687147
Chamissonin|C09355	247.1328593	-1	[M+H-H2O]+	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	160.2903983
Chamissonin|C09355	287.1254593	-1	[M+Na]+	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	168.3667961
Chamissonin|C09355	282.1700593	-1	[M+NH4]+	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	167.3841656
Chamissonin diacetate|C09356	349.1645887	-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	184.2733343
Chamissonin diacetate|C09356	331.1539887	-1	[M+H-H2O]+	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	181.3408069
Chamissonin diacetate|C09356	371.1465887	-1	[M+Na]+	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	187.7605295
Chamissonin diacetate|C09356	366.1911887	-1	[M+NH4]+	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	186.983281
Berbamine|C09357	609.2959373	-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	243.2696068
Berbamine|C09357	591.2853373	-1	[M+H-H2O]+	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	241.9675529
Berbamine|C09357	631.2779373	-1	[M+Na]+	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	244.7827578
Berbamine|C09357	626.3225373	-1	[M+NH4]+	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	244.4489404
Chlorochrymorin|C09358	315.0994015	-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	169.0315984
Chlorochrymorin|C09358	297.0888015	-1	[M+H-H2O]+	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	165.9618824
Chlorochrymorin|C09358	337.0814015	-1	[M+Na]+	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	172.6860097
Chlorochrymorin|C09358	332.1260015	-1	[M+NH4]+	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	171.8710928
Chlorohyssopifolin A|C09359	435.0972087	-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	193.4910387
Chlorohyssopifolin A|C09359	417.0866087	-1	[M+H-H2O]+	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	191.3464581
Chlorohyssopifolin A|C09359	457.0792087	-1	[M+Na]+	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	196.0168676
Chlorohyssopifolin A|C09359	452.1238087	-1	[M+NH4]+	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	195.4562871
Berberastine|C09360	353.1257978	-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	182.7110863
Berberastine|C09360	335.1151978	-1	[M+H-H2O]+	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	179.5993996
Berberastine|C09360	375.1077978	-1	[M+Na]+	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	186.4162456
Berberastine|C09360	370.1523978	-1	[M+NH4]+	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	185.589932
Chromolaenide|C09361	405.1908035	-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	199.5242663
Chromolaenide|C09361	387.1802035	-1	[M+H-H2O]+	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	197.1134936
Chromolaenide|C09361	427.1728035	-1	[M+Na]+	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	202.3761001
Chromolaenide|C09361	422.2174035	-1	[M+NH4]+	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	201.7419284
Cnicin|C09362	379.1751534	-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	191.5323887
Cnicin|C09362	361.1645534	-1	[M+H-H2O]+	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	188.9240618
Cnicin|C09362	401.1571534	-1	[M+Na]+	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	194.6239271
Cnicin|C09362	396.2017534	-1	[M+NH4]+	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	193.93586
Conchosin A|C09363	279.1227238	-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	163.5982256
Conchosin A|C09363	261.1121238	-1	[M+H-H2O]+	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	160.1437936
Conchosin A|C09363	301.1047238	-1	[M+Na]+	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	167.7230453
Conchosin A|C09363	296.1493238	-1	[M+NH4]+	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	166.8020118
Bicuculline|C09364	368.1128874	-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	186.4968713
Bicuculline|C09364	350.1022874	-1	[M+H-H2O]+	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	183.4509861
Bicuculline|C09364	390.0948874	-1	[M+Na]+	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	190.1212546
Bicuculline|C09364	385.1394874	-1	[M+NH4]+	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	189.3131927
Boldine|C09365	328.1543583	-1	[M+H]+	LZJRNLRASBVRRX-ZDUSSCGKSA-N	C19H21NO4	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)O)OC)O	Aporphines	177.6718812
Boldine|C09365	310.1437583	-1	[M+H-H2O]+	LZJRNLRASBVRRX-ZDUSSCGKSA-N	C19H21NO4	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)O)OC)O	Aporphines	174.4436138
Boldine|C09365	350.1363583	-1	[M+Na]+	LZJRNLRASBVRRX-ZDUSSCGKSA-N	C19H21NO4	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)O)OC)O	Aporphines	181.5198582
Boldine|C09365	345.1809583	-1	[M+NH4]+	LZJRNLRASBVRRX-ZDUSSCGKSA-N	C19H21NO4	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)O)OC)O	Aporphines	180.6613024
Bracteoline|C09366	328.1543583	-1	[M+H]+	PLEOQAHCVRVCDL-ZDUSSCGKSA-N	C19H21NO4	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)O)OC)O)OC	Aporphines	178.2426561
Bracteoline|C09366	310.1437583	-1	[M+H-H2O]+	PLEOQAHCVRVCDL-ZDUSSCGKSA-N	C19H21NO4	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)O)OC)O)OC	Aporphines	175.0330613
Bracteoline|C09366	350.1363583	-1	[M+Na]+	PLEOQAHCVRVCDL-ZDUSSCGKSA-N	C19H21NO4	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)O)OC)O)OC	Aporphines	182.0678408
Bracteoline|C09366	345.1809583	-1	[M+NH4]+	PLEOQAHCVRVCDL-ZDUSSCGKSA-N	C19H21NO4	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)O)OC)O)OC	Aporphines	181.2144229
Bulbocapnine|C09367	326.1387082	-1	[M+H]+	LODGIKWNLDQZBM-LBPRGKRZSA-N	C19H19NO4	CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=C4C(=C(C=C5)OC)O)OCO3	Aporphines	176.6615406
Bulbocapnine|C09367	308.1281082	-1	[M+H-H2O]+	LODGIKWNLDQZBM-LBPRGKRZSA-N	C19H19NO4	CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=C4C(=C(C=C5)OC)O)OCO3	Aporphines	173.3756075
Bulbocapnine|C09367	348.1207082	-1	[M+Na]+	LODGIKWNLDQZBM-LBPRGKRZSA-N	C19H19NO4	CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=C4C(=C(C=C5)OC)O)OCO3	Aporphines	180.5797825
Bulbocapnine|C09367	343.1653082	-1	[M+NH4]+	LODGIKWNLDQZBM-LBPRGKRZSA-N	C19H19NO4	CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=C4C(=C(C=C5)OC)O)OCO3	Aporphines	179.7053994
(-)-Caaverine|C09368	268.1332289	-1	[M+H]+	DUSFBAYEYGRYOT-CYBMUJFWSA-N	C17H17NO2	COC1=C(C2=C3[C@@H](CC4=CC=CC=C42)NCCC3=C1)O	Aporphines	163.2682995
(-)-Caaverine|C09368	250.1226289	-1	[M+H-H2O]+	DUSFBAYEYGRYOT-CYBMUJFWSA-N	C17H17NO2	COC1=C(C2=C3[C@@H](CC4=CC=CC=C42)NCCC3=C1)O	Aporphines	159.5303245
(-)-Caaverine|C09368	290.1152289	-1	[M+Na]+	DUSFBAYEYGRYOT-CYBMUJFWSA-N	C17H17NO2	COC1=C(C2=C3[C@@H](CC4=CC=CC=C42)NCCC3=C1)O	Aporphines	167.7391763
(-)-Caaverine|C09368	285.1598289	-1	[M+NH4]+	DUSFBAYEYGRYOT-CYBMUJFWSA-N	C17H17NO2	COC1=C(C2=C3[C@@H](CC4=CC=CC=C42)NCCC3=C1)O	Aporphines	166.7401383
Calafatimine|C09369	637.2908519	-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	246.9872396
Calafatimine|C09369	619.2802519	-1	[M+H-H2O]+	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	245.776788
Calafatimine|C09369	659.2728519	-1	[M+Na]+	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	248.3905546
Calafatimine|C09369	654.3174519	-1	[M+NH4]+	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	248.0813062
Cancentrine|C09370	607.2439017	-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	238.7170904
Cancentrine|C09370	589.2333017	-1	[M+H-H2O]+	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	237.4911948
Cancentrine|C09370	629.2259017	-1	[M+Na]+	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	240.1341124
Cancentrine|C09370	624.2705017	-1	[M+NH4]+	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	239.8222682
Capaurine|C09371	372.1805731	-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	190.0963756
Capaurine|C09371	354.1699731	-1	[M+H-H2O]+	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	187.2211013
Capaurine|C09371	394.1625731	-1	[M+Na]+	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	193.5138609
Capaurine|C09371	389.2071731	-1	[M+NH4]+	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	192.7523081
Conchosin B|C09373	321.1332885	-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	173.6974196
Conchosin B|C09373	303.1226885	-1	[M+H-H2O]+	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	170.6160949
Conchosin B|C09373	343.1152885	-1	[M+Na]+	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	177.3662637
Conchosin B|C09373	338.1598885	-1	[M+NH4]+	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	176.5480673
Confertiflorin|C09374	307.154024	-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	171.1919933
Confertiflorin|C09374	289.143424	-1	[M+H-H2O]+	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	168.0633995
Confertiflorin|C09374	329.136024	-1	[M+Na]+	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	174.9189415
Confertiflorin|C09374	324.180624	-1	[M+NH4]+	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	174.0876091
(+-)-Carnegine|C09375	222.148879	-1	[M+H]+	HRSIPKSSEVRSPG-VIFPVBQESA-N	C13H19NO2	C[C@H]1C2=CC(=C(C=C2CCN1C)OC)OC	Tetrahydroisoquinolines	151.0088579
(+-)-Carnegine|C09375	204.138279	-1	[M+H-H2O]+	HRSIPKSSEVRSPG-VIFPVBQESA-N	C13H19NO2	C[C@H]1C2=CC(=C(C=C2CCN1C)OC)OC	Tetrahydroisoquinolines	147.0427588
(+-)-Carnegine|C09375	244.130879	-1	[M+Na]+	HRSIPKSSEVRSPG-VIFPVBQESA-N	C13H19NO2	C[C@H]1C2=CC(=C(C=C2CCN1C)OC)OC	Tetrahydroisoquinolines	155.7605094
(+-)-Carnegine|C09375	239.175479	-1	[M+NH4]+	HRSIPKSSEVRSPG-VIFPVBQESA-N	C13H19NO2	C[C@H]1C2=CC(=C(C=C2CCN1C)OC)OC	Tetrahydroisoquinolines	154.6979589
Confertifolin|C09376	235.1692801	-1	[M+H]+	ZERYGJQXPPRRCW-SWLSCSKDSA-N	C15H22O2	C[C@]12CCCC([C@@H]1CCC3=C2COC3=O)(C)C	Naphthofurans	154.6754846
Confertifolin|C09376	217.1586801	-1	[M+H-H2O]+	ZERYGJQXPPRRCW-SWLSCSKDSA-N	C15H22O2	C[C@]12CCCC([C@@H]1CCC3=C2COC3=O)(C)C	Naphthofurans	150.928932
Confertifolin|C09376	257.1512801	-1	[M+Na]+	ZERYGJQXPPRRCW-SWLSCSKDSA-N	C15H22O2	C[C@]12CCCC([C@@H]1CCC3=C2COC3=O)(C)C	Naphthofurans	159.1603171
Confertifolin|C09376	252.1958801	-1	[M+NH4]+	ZERYGJQXPPRRCW-SWLSCSKDSA-N	C15H22O2	C[C@]12CCCC([C@@H]1CCC3=C2COC3=O)(C)C	Naphthofurans	158.1578008
Caseadine|C09377	342.1700084	-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	182.9820389
Caseadine|C09377	324.1594084	-1	[M+H-H2O]+	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	179.8578719
Caseadine|C09377	364.1520084	-1	[M+Na]+	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	186.7030194
Caseadine|C09377	359.1966084	-1	[M+NH4]+	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	185.8730836
Confertin|C09378	249.1485447	-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	158.1500728
Confertin|C09378	231.1379447	-1	[M+H-H2O]+	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	154.4893201
Confertin|C09378	271.1305447	-1	[M+Na]+	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	162.5281781
Confertin|C09378	266.1751447	-1	[M+NH4]+	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	161.5499115
Coriamyrtin|C09379	279.1227238	-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	162.7854759
Coriamyrtin|C09379	261.1121238	-1	[M+H-H2O]+	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	159.3814352
Coriamyrtin|C09379	301.1047238	-1	[M+Na]+	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	166.8491278
Coriamyrtin|C09379	296.1493238	-1	[M+NH4]+	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	165.9418501
Cassythine|C09380	342.1336229	-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	180.3486551
Cassythine|C09380	324.1230229	-1	[M+H-H2O]+	FZXIOJQNDYKPCE-LBPRGKRZSA-N	C19H19NO5	COC1=C(C=C2C[C@H]3C4=C(C2=C1)C5=C(C(=C4CCN3)OC)OCO5)O	Aporphines	177.2007923
Cassythine|C09380	364.1156229	-1	[M+Na]+	FZXIOJQNDYKPCE-LBPRGKRZSA-N	C19H19NO5	COC1=C(C=C2C[C@H]3C4=C(C2=C1)C5=C(C(=C4CCN3)OC)OCO5)O	Aporphines	184.0977314
Cassythine|C09380	359.1602229	-1	[M+NH4]+	FZXIOJQNDYKPCE-LBPRGKRZSA-N	C19H19NO5	COC1=C(C=C2C[C@H]3C4=C(C2=C1)C5=C(C(=C4CCN3)OC)OCO5)O	Aporphines	183.2615419
Coronopilin|C09381	265.1434593	-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	161.4335562
Coronopilin|C09381	247.1328593	-1	[M+H-H2O]+	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	157.8938976
Coronopilin|C09381	287.1254593	-1	[M+Na]+	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	165.6631897
Coronopilin|C09381	282.1700593	-1	[M+NH4]+	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	164.7184543
Costunolide|C09382	233.15363	-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	154.4847627
Costunolide|C09382	215.14303	-1	[M+H-H2O]+	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	150.4948195
Costunolide|C09382	255.13563	-1	[M+Na]+	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	159.2656156
Costunolide|C09382	250.18023	-1	[M+NH4]+	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	158.1964721
alpha-Cyclocostunolide|C09383	233.15363	-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	154.8480874
alpha-Cyclocostunolide|C09383	215.14303	-1	[M+H-H2O]+	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	150.9840925
alpha-Cyclocostunolide|C09383	255.13563	-1	[M+Na]+	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	159.475195
alpha-Cyclocostunolide|C09383	250.18023	-1	[M+NH4]+	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	158.4407103
beta-Cyclocostunolide|C09384	233.15363	-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	155.553586
beta-Cyclocostunolide|C09384	215.14303	-1	[M+H-H2O]+	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	151.7153044
beta-Cyclocostunolide|C09384	255.13563	-1	[M+Na]+	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	160.1493382
beta-Cyclocostunolide|C09384	250.18023	-1	[M+NH4]+	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	159.1219188
Cynaropicrin|C09385	347.1489386	-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	181.8280543
Cynaropicrin|C09385	329.1383386	-1	[M+H-H2O]+	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	179.0420759
Cynaropicrin|C09385	369.1309386	-1	[M+Na]+	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	185.136022
Cynaropicrin|C09385	364.1755386	-1	[M+NH4]+	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	184.3992091
Damsin|C09386	249.1485447	-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	158.1627166
Damsin|C09386	231.1379447	-1	[M+H-H2O]+	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	154.4961824
Damsin|C09386	271.1305447	-1	[M+Na]+	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	162.5478075
Damsin|C09386	266.1751447	-1	[M+NH4]+	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	161.567973
Dehydrocostus lactone|C09387	231.13798	-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	154.6360069
Dehydrocostus lactone|C09387	213.12738	-1	[M+H-H2O]+	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	150.7573624
Dehydrocostus lactone|C09387	253.11998	-1	[M+Na]+	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	159.280428
Dehydrocostus lactone|C09387	248.16458	-1	[M+NH4]+	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	158.2420953
Deoxyelephantopin|C09388	345.1332885	-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	181.1371181
Deoxyelephantopin|C09388	327.1226885	-1	[M+H-H2O]+	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	178.1490168
Deoxyelephantopin|C09388	367.1152885	-1	[M+Na]+	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	184.6913823
Deoxyelephantopin|C09388	362.1598885	-1	[M+NH4]+	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	183.8990887
(+)-Cassythicine|C09389	326.1387082	-1	[M+H]+	MPWZJVCAMFAIGV-ZDUSSCGKSA-N	C19H19NO4	CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=CC(=C(C=C54)OC)O)OCO3	Aporphines	176.6385472
(+)-Cassythicine|C09389	308.1281082	-1	[M+H-H2O]+	MPWZJVCAMFAIGV-ZDUSSCGKSA-N	C19H19NO4	CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=CC(=C(C=C54)OC)O)OCO3	Aporphines	173.3544829
(+)-Cassythicine|C09389	348.1207082	-1	[M+Na]+	MPWZJVCAMFAIGV-ZDUSSCGKSA-N	C19H19NO4	CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=CC(=C(C=C54)OC)O)OCO3	Aporphines	180.5545215
(+)-Cassythicine|C09389	343.1653082	-1	[M+NH4]+	MPWZJVCAMFAIGV-ZDUSSCGKSA-N	C19H19NO4	CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=CC(=C(C=C54)OC)O)OCO3	Aporphines	179.6806482
Cephaeline|C09390	467.290458	-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	215.1988912
Cephaeline|C09390	449.279858	-1	[M+H-H2O]+	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	213.1218542
Cephaeline|C09390	489.272458	-1	[M+Na]+	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	217.6480223
Cephaeline|C09390	484.317058	-1	[M+NH4]+	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	217.1041776
Cepharanthine|C09391	607.2802872	-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	243.9569108
Cepharanthine|C09391	589.2696872	-1	[M+H-H2O]+	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	242.6955632
Cepharanthine|C09391	629.2622872	-1	[M+Na]+	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	245.4191619
Cepharanthine|C09391	624.3068872	-1	[M+NH4]+	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	245.0969349
8-Deoxylactucin|C09392	261.1121591	-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	159.366009
8-Deoxylactucin|C09392	243.1015591	-1	[M+H-H2O]+	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	155.7075544
8-Deoxylactucin|C09392	283.0941591	-1	[M+Na]+	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	163.7400399
8-Deoxylactucin|C09392	278.1387591	-1	[M+NH4]+	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	162.7628128
Corpaine|C09393	370.1285375	-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	186.28009
Corpaine|C09393	352.1179375	-1	[M+H-H2O]+	NVOAXRBBRLDXSC-VQTJNVASSA-N	C20H19NO6	CN1CCC2=CC(=C(C=C2[C@@]13[C@H](C4=C(C3=O)C=CC5=C4OCO5)O)O)OC	Indanones	183.3352397
Corpaine|C09393	392.1105375	-1	[M+Na]+	NVOAXRBBRLDXSC-VQTJNVASSA-N	C20H19NO6	CN1CCC2=CC(=C(C=C2[C@@]13[C@H](C4=C(C3=O)C=CC5=C4OCO5)O)O)OC	Indanones	189.7812655
Corpaine|C09393	387.1551375	-1	[M+NH4]+	NVOAXRBBRLDXSC-VQTJNVASSA-N	C20H19NO6	CN1CCC2=CC(=C(C=C2[C@@]13[C@H](C4=C(C3=O)C=CC5=C4OCO5)O)O)OC	Indanones	189.0009659
Deacetyleupaserrin|C09395	363.1802388	-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	189.0281295
Deacetyleupaserrin|C09395	345.1696388	-1	[M+H-H2O]+	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	186.2439402
Deacetyleupaserrin|C09395	385.1622388	-1	[M+Na]+	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	192.3346634
Deacetyleupaserrin|C09395	380.2068388	-1	[M+NH4]+	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	191.5981004
Dihydrogriesenin|C09396	263.1278092	-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	162.1734077
Dihydrogriesenin|C09396	245.1172092	-1	[M+H-H2O]+	QOWDVJAIJZLWBJ-UXOAXIEHSA-N	C15H18O4	C[C@@]12CCC3=CC[C@H]4[C@@H](C[C@]3(O1)CO2)OC(=O)C4=C	Oxepanes	158.4220228
Dihydrogriesenin|C09396	285.1098092	-1	[M+Na]+	QOWDVJAIJZLWBJ-UXOAXIEHSA-N	C15H18O4	C[C@@]12CCC3=CC[C@H]4[C@@H](C[C@]3(O1)CO2)OC(=O)C4=C	Oxepanes	166.6615396
Dihydrogriesenin|C09396	280.1544092	-1	[M+NH4]+	QOWDVJAIJZLWBJ-UXOAXIEHSA-N	C15H18O4	C[C@@]12CCC3=CC[C@H]4[C@@H](C[C@]3(O1)CO2)OC(=O)C4=C	Oxepanes	165.658527
Dihydromikanolide|C09397	293.1019884	-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	167.8089034
Dihydromikanolide|C09397	275.0913884	-1	[M+H-H2O]+	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	164.4230326
Dihydromikanolide|C09397	315.0839884	-1	[M+Na]+	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	171.8494486
Dihydromikanolide|C09397	310.1285884	-1	[M+NH4]+	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	170.9474678
Cularicine|C09398	312.1230582	-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	173.4197966
Cularicine|C09398	294.1124582	-1	[M+H-H2O]+	RUNKBNVIYGVBMW-LBPRGKRZSA-N	C18H17NO4	CN1CCC2=C3[C@@H]1CC4=CC5=C(C=C4OC3=C(C=C2)O)OCO5	Cularin alkaloids and derivatives	169.9343876
Cularicine|C09398	334.1050582	-1	[M+Na]+	RUNKBNVIYGVBMW-LBPRGKRZSA-N	C18H17NO4	CN1CCC2=C3[C@@H]1CC4=CC5=C(C=C4OC3=C(C=C2)O)OCO5	Cularin alkaloids and derivatives	177.581451
Cularicine|C09398	329.1496582	-1	[M+NH4]+	RUNKBNVIYGVBMW-LBPRGKRZSA-N	C18H17NO4	CN1CCC2=C3[C@@H]1CC4=CC5=C(C=C4OC3=C(C=C2)O)OCO5	Cularin alkaloids and derivatives	176.6522051
Drimenin|C09399	235.1692801	-1	[M+H]+	BQNSBENKJCLJGN-ZOWXZIJZSA-N	C15H22O2	C[C@]12CCCC([C@@H]1CC=C3[C@@H]2C(=O)OC3)(C)C	Naphthofurans	153.382023
Drimenin|C09399	217.1586801	-1	[M+H-H2O]+	BQNSBENKJCLJGN-ZOWXZIJZSA-N	C15H22O2	C[C@]12CCCC([C@@H]1CC=C3[C@@H]2C(=O)OC3)(C)C	Naphthofurans	149.598708
Drimenin|C09399	257.1512801	-1	[M+Na]+	BQNSBENKJCLJGN-ZOWXZIJZSA-N	C15H22O2	C[C@]12CCCC([C@@H]1CC=C3[C@@H]2C(=O)OC3)(C)C	Naphthofurans	157.9116911
Drimenin|C09399	252.1958801	-1	[M+NH4]+	BQNSBENKJCLJGN-ZOWXZIJZSA-N	C15H22O2	C[C@]12CCCC([C@@H]1CC=C3[C@@H]2C(=O)OC3)(C)C	Naphthofurans	156.8990714
Cularidine|C09400	328.1543583	-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	177.7478344
Cularidine|C09400	310.1437583	-1	[M+H-H2O]+	ITGZZZYNPULRNZ-ZDUSSCGKSA-N	C19H21NO4	CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4OC3=C(C=C2)O)OC)OC	Cularin alkaloids and derivatives	174.4191192
Cularidine|C09400	350.1363583	-1	[M+Na]+	ITGZZZYNPULRNZ-ZDUSSCGKSA-N	C19H21NO4	CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4OC3=C(C=C2)O)OC)OC	Cularin alkaloids and derivatives	181.7184341
Cularidine|C09400	345.1809583	-1	[M+NH4]+	ITGZZZYNPULRNZ-ZDUSSCGKSA-N	C19H21NO4	CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4OC3=C(C=C2)O)OC)OC	Cularin alkaloids and derivatives	180.8322349
Eleganin|C09401	435.1649826	-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	201.1507326
Eleganin|C09401	417.1543826	-1	[M+H-H2O]+	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	199.0324116
Eleganin|C09401	457.1469826	-1	[M+Na]+	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	203.6454372
Eleganin|C09401	452.1915826	-1	[M+NH4]+	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	203.0917837
Elephantin|C09402	375.1438532	-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	187.573069
Elephantin|C09402	357.1332532	-1	[M+H-H2O]+	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	184.9276701
Elephantin|C09402	397.1258532	-1	[M+Na]+	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	190.7096811
Elephantin|C09402	392.1704532	-1	[M+NH4]+	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	190.0114707
Elephantopin|C09403	361.1282031	-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	183.0524704
Elephantopin|C09403	343.1176031	-1	[M+H-H2O]+	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	180.2616033
Elephantopin|C09403	383.1102031	-1	[M+Na]+	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	186.3661114
Elephantopin|C09403	378.1548031	-1	[M+NH4]+	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	185.6280468
Encelin|C09404	245.1172445	-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	156.5938977
Encelin|C09404	227.1066445	-1	[M+H-H2O]+	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	152.7693791
Encelin|C09404	267.0992445	-1	[M+Na]+	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	161.1717109
Encelin|C09404	262.1438445	-1	[M+NH4]+	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	160.1484439
Enhydrin|C09405	465.1755473	-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	205.2047752
Enhydrin|C09405	447.1649473	-1	[M+H-H2O]+	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	203.1926492
Enhydrin|C09405	487.1575473	-1	[M+Na]+	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	207.569927
Enhydrin|C09405	482.2021473	-1	[M+NH4]+	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	207.0454689
Eremanthin|C09406	231.13798	-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	154.0268903
Eremanthin|C09406	213.12738	-1	[M+H-H2O]+	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	150.125908
Eremanthin|C09406	253.11998	-1	[M+Na]+	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	158.6985872
Eremanthin|C09406	248.16458	-1	[M+NH4]+	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	157.6541049
Eremantholide A|C09407	349.1645887	-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	180.9268051
Eremantholide A|C09407	331.1539887	-1	[M+H-H2O]+	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	177.977544
Eremantholide A|C09407	371.1465887	-1	[M+Na]+	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	184.4349089
Eremantholide A|C09407	366.1911887	-1	[M+NH4]+	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	183.6529008
Eremofrullanolide|C09408	233.15363	-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	154.7271916
Eremofrullanolide|C09408	215.14303	-1	[M+H-H2O]+	OAPAQBTVYKCGMG-SUDQYYNISA-N	C15H20O2	C[C@H]1CCCC2=C[C@H]3[C@@H](C[C@]12C)C(=C)C(=O)O3	Terpene lactones	150.8557516
Eremofrullanolide|C09408	255.13563	-1	[M+Na]+	OAPAQBTVYKCGMG-SUDQYYNISA-N	C15H20O2	C[C@H]1CCCC2=C[C@H]3[C@@H](C[C@]12C)C(=C)C(=O)O3	Terpene lactones	159.3634284
Eremofrullanolide|C09408	250.18023	-1	[M+NH4]+	OAPAQBTVYKCGMG-SUDQYYNISA-N	C15H20O2	C[C@H]1CCCC2=C[C@H]3[C@@H](C[C@]12C)C(=C)C(=O)O3	Terpene lactones	158.3268818
Eremophilenolide|C09409	235.1692801	-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	155.6719715
Eremophilenolide|C09409	217.1586801	-1	[M+H-H2O]+	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	151.8737394
Eremophilenolide|C09409	257.1512801	-1	[M+Na]+	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	160.2189642
Eremophilenolide|C09409	252.1958801	-1	[M+NH4]+	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	159.202524
Cularimine|C09410	328.1543583	-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	178.5028638
Cularimine|C09410	310.1437583	-1	[M+H-H2O]+	KTKYPZQQXSZXCE-ZDUSSCGKSA-N	C19H21NO4	COC1=C2C3=C(CCN[C@H]3CC4=CC(=C(C=C4O2)OC)OC)C=C1	Cularin alkaloids and derivatives	175.1796651
Cularimine|C09410	350.1363583	-1	[M+Na]+	KTKYPZQQXSZXCE-ZDUSSCGKSA-N	C19H21NO4	COC1=C2C3=C(CCN[C@H]3CC4=CC(=C(C=C4O2)OC)OC)C=C1	Cularin alkaloids and derivatives	182.4664582
Cularimine|C09410	345.1809583	-1	[M+NH4]+	KTKYPZQQXSZXCE-ZDUSSCGKSA-N	C19H21NO4	COC1=C2C3=C(CCN[C@H]3CC4=CC(=C(C=C4O2)OC)OC)C=C1	Cularin alkaloids and derivatives	181.5818643
Cularine|C09411	342.1700084	-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	181.8301204
Cularine|C09411	324.1594084	-1	[M+H-H2O]+	DTMXRZMJFCVJQS-AWEZNQCLSA-N	C20H23NO4	CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4OC3=C(C=C2)OC)OC)OC	Cularin alkaloids and derivatives	178.6272076
Cularine|C09411	364.1520084	-1	[M+Na]+	DTMXRZMJFCVJQS-AWEZNQCLSA-N	C20H23NO4	CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4OC3=C(C=C2)OC)OC)OC	Cularin alkaloids and derivatives	185.6478092
Cularine|C09411	359.1966084	-1	[M+NH4]+	DTMXRZMJFCVJQS-AWEZNQCLSA-N	C20H23NO4	CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4OC3=C(C=C2)OC)OC)OC	Cularin alkaloids and derivatives	184.7960165
Erioflorin acetate|C09412	391.1751534	-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	192.7676132
Erioflorin acetate|C09412	373.1645534	-1	[M+H-H2O]+	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	190.2979288
Erioflorin acetate|C09412	413.1571534	-1	[M+Na]+	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	195.6903958
Erioflorin acetate|C09412	408.2017534	-1	[M+NH4]+	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	195.0403238
Erioflorin methacrylate|C09413	417.1908035	-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	199.4196606
Erioflorin methacrylate|C09413	399.1802035	-1	[M+H-H2O]+	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	197.182876
Erioflorin methacrylate|C09413	439.1728035	-1	[M+Na]+	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	202.0590172
Erioflorin methacrylate|C09413	434.2174035	-1	[M+NH4]+	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	201.4727519
Eriolangin|C09414	365.1958888	-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	187.784938
Eriolangin|C09414	347.1852888	-1	[M+H-H2O]+	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	185.1383582
Eriolangin|C09414	387.1778888	-1	[M+Na]+	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	190.9245411
Eriolangin|C09414	382.2224888	-1	[M+NH4]+	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	190.2255083
Daphnandrine|C09415	595.2802872	-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	243.1889175
Daphnandrine|C09415	577.2696872	-1	[M+H-H2O]+	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	241.8866652
Daphnandrine|C09415	617.2622872	-1	[M+Na]+	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	244.6986428
Daphnandrine|C09415	612.3068872	-1	[M+NH4]+	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	244.3659498
Eupachlorin|C09416	413.136181	-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	192.9048278
Eupachlorin|C09416	395.125581	-1	[M+H-H2O]+	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	190.5679087
Eupachlorin|C09416	435.118181	-1	[M+Na]+	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	195.6652637
Eupachlorin|C09416	430.162781	-1	[M+NH4]+	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	195.0518148
Eupachlorin acetate|C09417	455.1467457	-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	201.9634739
Eupachlorin acetate|C09417	437.1361457	-1	[M+H-H2O]+	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	199.961477
Eupachlorin acetate|C09417	477.1287457	-1	[M+Na]+	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	204.3165129
Eupachlorin acetate|C09417	472.1733457	-1	[M+NH4]+	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	203.7947619
Daphnoline|C09418	581.2646372	-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	239.8515947
Daphnoline|C09418	563.2540372	-1	[M+H-H2O]+	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	238.4905034
Daphnoline|C09418	603.2466372	-1	[M+Na]+	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	241.4302675
Daphnoline|C09418	598.2912372	-1	[M+NH4]+	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	241.082308
Dauricine|C09419	625.3272375	-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	254.3807594
Dauricine|C09419	607.3166375	-1	[M+H-H2O]+	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	253.3236452
Dauricine|C09419	647.3092375	-1	[M+Na]+	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	255.5973425
Dauricine|C09419	642.3538375	-1	[M+NH4]+	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	255.3301469
Emetamine|C09420	477.2748079	-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	217.3592682
Emetamine|C09420	459.2642079	-1	[M+H-H2O]+	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	215.2665657
Emetamine|C09420	499.2568079	-1	[M+Na]+	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	219.8284945
Emetamine|C09420	494.3014079	-1	[M+NH4]+	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	219.2800259
Emetine|C09421	481.3061081	-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	218.4114278
Emetine|C09421	463.2955081	-1	[M+H-H2O]+	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	216.4396218
Emetine|C09421	503.2881081	-1	[M+Na]+	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	220.7342144
Emetine|C09421	498.3327081	-1	[M+NH4]+	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	220.2186482
Erysonine|C09422	286.1437936	-1	[M+H]+	OOQFZQDSQKMUFW-GUYCJALGSA-N	C17H19NO3	COC1=C(C=C2CCN3CC=C4[C@]3(C2=C1)C[C@H](C=C4)O)O	Erythrinanes	167.5318196
Erysonine|C09422	268.1331936	-1	[M+H-H2O]+	OOQFZQDSQKMUFW-GUYCJALGSA-N	C17H19NO3	COC1=C(C=C2CCN3CC=C4[C@]3(C2=C1)C[C@H](C=C4)O)O	Erythrinanes	164.0251913
Erysonine|C09422	308.1257936	-1	[M+Na]+	OOQFZQDSQKMUFW-GUYCJALGSA-N	C17H19NO3	COC1=C(C=C2CCN3CC=C4[C@]3(C2=C1)C[C@H](C=C4)O)O	Erythrinanes	171.7198602
Erysonine|C09422	303.1703936	-1	[M+NH4]+	OOQFZQDSQKMUFW-GUYCJALGSA-N	C17H19NO3	COC1=C(C=C2CCN3CC=C4[C@]3(C2=C1)C[C@H](C=C4)O)O	Erythrinanes	170.7846217
Erysotrine|C09423	314.1750938	-1	[M+H]+	WXVSPYOOFCCEII-KXBFYZLASA-N	C19H23NO3	CO[C@@H]1C[C@@]23C(=CCN2CCC4=CC(=C(C=C34)OC)OC)C=C1	Erythrinanes	175.7515938
Erysotrine|C09423	296.1644938	-1	[M+H-H2O]+	WXVSPYOOFCCEII-KXBFYZLASA-N	C19H23NO3	CO[C@@H]1C[C@@]23C(=CCN2CCC4=CC(=C(C=C34)OC)OC)C=C1	Erythrinanes	172.4774918
Erysotrine|C09423	336.1570938	-1	[M+Na]+	WXVSPYOOFCCEII-KXBFYZLASA-N	C19H23NO3	CO[C@@H]1C[C@@]23C(=CCN2CCC4=CC(=C(C=C34)OC)OC)C=C1	Erythrinanes	179.6564984
Erysotrine|C09423	331.2016938	-1	[M+NH4]+	WXVSPYOOFCCEII-KXBFYZLASA-N	C19H23NO3	CO[C@@H]1C[C@@]23C(=CCN2CCC4=CC(=C(C=C34)OC)OC)C=C1	Erythrinanes	178.7850166
Erythratidine|C09424	332.1856585	-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	180.4974472
Erythratidine|C09424	314.1750585	-1	[M+H-H2O]+	YUWBVDCNLWYPIU-IPELMVKDSA-N	C19H25NO4	CO[C@@H]1C[C@@]23C(=C[C@@H]1O)CCN2CCC4=CC(=C(C=C34)OC)OC	Erythrinanes	177.4418401
Erythratidine|C09424	354.1676585	-1	[M+Na]+	YUWBVDCNLWYPIU-IPELMVKDSA-N	C19H25NO4	CO[C@@H]1C[C@@]23C(=C[C@@H]1O)CCN2CCC4=CC(=C(C=C34)OC)OC	Erythrinanes	184.1353242
Erythratidine|C09424	349.2122585	-1	[M+NH4]+	YUWBVDCNLWYPIU-IPELMVKDSA-N	C19H25NO4	CO[C@@H]1C[C@@]23C(=C[C@@H]1O)CCN2CCC4=CC(=C(C=C34)OC)OC	Erythrinanes	183.3240668
Eupachloroxin|C09425	429.1310956	-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	193.9940182
Eupachloroxin|C09425	411.1204956	-1	[M+H-H2O]+	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	191.828579
Eupachloroxin|C09425	451.1130956	-1	[M+Na]+	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	196.5456473
Eupachloroxin|C09425	446.1576956	-1	[M+NH4]+	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	195.9792187
Eschscholtzidine|C09426	340.1543583	-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	182.489309
Eschscholtzidine|C09426	322.1437583	-1	[M+H-H2O]+	YTZIQRTXKBDFKM-HOTGVXAUSA-N	C20H21NO4	CN1[C@H]2CC3=CC4=C(C=C3[C@@H]1CC5=CC(=C(C=C25)OC)OC)OCO4	Pavine alkaloids	179.3697057
Eschscholtzidine|C09426	362.1363583	-1	[M+Na]+	YTZIQRTXKBDFKM-HOTGVXAUSA-N	C20H21NO4	CN1[C@H]2CC3=CC4=C(C=C3[C@@H]1CC5=CC(=C(C=C25)OC)OC)OCO4	Pavine alkaloids	186.2047294
Eschscholtzidine|C09426	357.1809583	-1	[M+NH4]+	YTZIQRTXKBDFKM-HOTGVXAUSA-N	C20H21NO4	CN1[C@H]2CC3=CC4=C(C=C3[C@@H]1CC5=CC(=C(C=C25)OC)OC)OCO4	Pavine alkaloids	185.3760462
Eupacunin|C09427	405.1908035	-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	199.141457
Eupacunin|C09427	387.1802035	-1	[M+H-H2O]+	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	196.7183389
Eupacunin|C09427	427.1728035	-1	[M+Na]+	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	202.0077133
Eupacunin|C09427	422.2174035	-1	[M+NH4]+	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	201.3703525
Eupacunolin|C09428	421.1857181	-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	201.5072915
Eupacunolin|C09428	403.1751181	-1	[M+H-H2O]+	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	199.1885742
Eupacunolin|C09428	443.1677181	-1	[M+Na]+	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	204.2461165
Eupacunolin|C09428	438.2123181	-1	[M+NH4]+	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	203.6374803
Eupacunoxin|C09429	421.1857181	-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	200.4447649
Eupacunoxin|C09429	403.1751181	-1	[M+H-H2O]+	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	198.1264987
Eupacunoxin|C09429	443.1677181	-1	[M+Na]+	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	203.1825541
Eupacunoxin|C09429	438.2123181	-1	[M+NH4]+	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	202.574198
Fagaridine|C09430	335.1152331	-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	178.7147898
Fagaridine|C09430	317.1046331	-1	[M+H-H2O]+	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	175.4261216
Fagaridine|C09430	357.0972331	-1	[M+Na]+	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	182.6362717
Fagaridine|C09430	352.1418331	-1	[M+NH4]+	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	181.761167
Eupaformonin|C09431	307.154024	-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	174.1813513
Eupaformonin|C09431	289.143424	-1	[M+H-H2O]+	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	170.8867588
Eupaformonin|C09431	329.136024	-1	[M+Na]+	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	178.1104468
Eupaformonin|C09431	324.180624	-1	[M+NH4]+	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	177.2335912
Eupaformosanin|C09432	421.1857181	-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	201.3849422
Eupaformosanin|C09432	403.1751181	-1	[M+H-H2O]+	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	199.0917138
Eupaformosanin|C09432	443.1677181	-1	[M+Na]+	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	204.0930299
Eupaformosanin|C09432	438.2123181	-1	[M+NH4]+	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	203.4912866
Eupahyssopin|C09433	379.1751534	-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	190.5421365
Eupahyssopin|C09433	361.1645534	-1	[M+H-H2O]+	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	187.9673536
Eupahyssopin|C09433	401.1571534	-1	[M+Na]+	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	193.5931461
Eupahyssopin|C09433	396.2017534	-1	[M+NH4]+	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	192.9141752
Euparotin|C09434	377.1595033	-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	187.3126221
Euparotin|C09434	359.1489033	-1	[M+H-H2O]+	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	184.7186535
Euparotin|C09434	399.1415033	-1	[M+Na]+	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	190.3867223
Euparotin|C09434	394.1861033	-1	[M+NH4]+	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	189.7025779
Euparotin acetate|C09435	419.170068	-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	196.601073
Euparotin acetate|C09435	401.159468	-1	[M+H-H2O]+	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	194.3581508
Euparotin acetate|C09435	441.152068	-1	[M+Na]+	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	199.24771
Euparotin acetate|C09435	436.196668	-1	[M+NH4]+	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	198.6598238
Eupaserrin|C09436	405.1908035	-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	199.0340912
Eupaserrin|C09436	387.1802035	-1	[M+H-H2O]+	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	196.5890146
Eupaserrin|C09436	427.1728035	-1	[M+Na]+	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	201.9277915
Eupaserrin|C09436	422.2174035	-1	[M+NH4]+	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	201.2841826
Eupatocunin|C09437	405.1908035	-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	199.2794888
Eupatocunin|C09437	387.1802035	-1	[M+H-H2O]+	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	196.8565309
Eupatocunin|C09437	427.1728035	-1	[M+Na]+	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	202.1454817
Eupatocunin|C09437	422.2174035	-1	[M+NH4]+	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	201.5081868
Fagaronine|C09438	351.1465333	-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	183.4746489
Fagaronine|C09438	333.1359333	-1	[M+H-H2O]+	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	180.337294
Fagaronine|C09438	373.1285333	-1	[M+Na]+	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	187.2123245
Fagaronine|C09438	368.1731333	-1	[M+NH4]+	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	186.3785672
Eupatocunoxin|C09439	421.1857181	-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	200.3760637
Eupatocunoxin|C09439	403.1751181	-1	[M+H-H2O]+	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	198.0398421
Eupatocunoxin|C09439	443.1677181	-1	[M+Na]+	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	203.1356786
Eupatocunoxin|C09439	438.2123181	-1	[M+NH4]+	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	202.5224112
Eupatolide|C09440	249.1485447	-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	159.2306731
Eupatolide|C09440	231.1379447	-1	[M+H-H2O]+	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	155.3909115
Eupatolide|C09440	271.1305447	-1	[M+Na]+	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	163.826932
Eupatolide|C09440	266.1751447	-1	[M+NH4]+	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	162.7995219
Fetidine|C09441	683.3327168	-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	259.3864734
Fetidine|C09441	665.3221168	-1	[M+H-H2O]+	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	258.5220228
Fetidine|C09441	705.3147168	-1	[M+Na]+	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	260.3732753
Fetidine|C09441	700.3593168	-1	[M+NH4]+	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	260.157359
Eupatoriopicrin|C09442	363.1802388	-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	188.1843668
Eupatoriopicrin|C09442	345.1696388	-1	[M+H-H2O]+	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	185.414133
Eupatoriopicrin|C09442	385.1622388	-1	[M+Na]+	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	191.4739598
Eupatoriopicrin|C09442	380.2068388	-1	[M+NH4]+	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	190.7412066
Eupatoroxin|C09443	393.1544179	-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	188.9272077
Eupatoroxin|C09443	375.1438179	-1	[M+H-H2O]+	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	186.5072999
Eupatoroxin|C09443	415.1364179	-1	[M+Na]+	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	191.7891653
Eupatoroxin|C09443	410.1810179	-1	[M+NH4]+	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	191.152811
Fumaricine|C09444	370.164923	-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	188.0380548
Fumaricine|C09444	352.154323	-1	[M+H-H2O]+	QDNMFIYGVRUVCE-LEWJYISDSA-N	C21H23NO5	CN1CCC2=CC(=C(C=C2[C@@]13CC4=C([C@@H]3O)C5=C(C=C4)OCO5)OC)OC	Tetrahydroisoquinolines	185.124803
Fumaricine|C09444	392.146923	-1	[M+Na]+	QDNMFIYGVRUVCE-LEWJYISDSA-N	C21H23NO5	CN1CCC2=CC(=C(C=C2[C@@]13CC4=C([C@@H]3O)C5=C(C=C4)OCO5)OC)OC	Tetrahydroisoquinolines	191.5018117
Fumaricine|C09444	387.191523	-1	[M+NH4]+	QDNMFIYGVRUVCE-LEWJYISDSA-N	C21H23NO5	CN1CCC2=CC(=C(C=C2[C@@]13CC4=C([C@@H]3O)C5=C(C=C4)OCO5)OC)OC	Tetrahydroisoquinolines	190.7298366
Gigantine|C09445	238.1437936	-1	[M+H]+	HRJQUAXWKYISJC-QMMMGPOBSA-N	C13H19NO3	C[C@H]1C2=CC(=C(C(=C2CCN1C)O)OC)OC	Tetrahydroisoquinolines	154.8536216
Gigantine|C09445	220.1331936	-1	[M+H-H2O]+	HRJQUAXWKYISJC-QMMMGPOBSA-N	C13H19NO3	C[C@H]1C2=CC(=C(C(=C2CCN1C)O)OC)OC	Tetrahydroisoquinolines	151.0469579
Gigantine|C09445	260.1257936	-1	[M+Na]+	HRJQUAXWKYISJC-QMMMGPOBSA-N	C13H19NO3	C[C@H]1C2=CC(=C(C(=C2CCN1C)O)OC)OC	Tetrahydroisoquinolines	159.4095319
Gigantine|C09445	255.1703936	-1	[M+NH4]+	HRJQUAXWKYISJC-QMMMGPOBSA-N	C13H19NO3	C[C@H]1C2=CC(=C(C(=C2CCN1C)O)OC)OC	Tetrahydroisoquinolines	158.3912134
Glaucine|C09446	356.1856585	-1	[M+H]+	RUZIUYOSRDWYQF-HNNXBMFYSA-N	C21H25NO4	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC)OC)OC	Aporphines	185.3235372
Glaucine|C09446	338.1750585	-1	[M+H-H2O]+	RUZIUYOSRDWYQF-HNNXBMFYSA-N	C21H25NO4	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC)OC)OC	Aporphines	182.3319751
Glaucine|C09446	378.1676585	-1	[M+Na]+	RUZIUYOSRDWYQF-HNNXBMFYSA-N	C21H25NO4	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC)OC)OC	Aporphines	188.8838126
Glaucine|C09446	373.2122585	-1	[M+NH4]+	RUZIUYOSRDWYQF-HNNXBMFYSA-N	C21H25NO4	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC)OC)OC	Aporphines	188.0899915
Eupatundin|C09448	377.1595033	-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	187.117544
Eupatundin|C09448	359.1489033	-1	[M+H-H2O]+	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	184.5974529
Eupatundin|C09448	399.1415033	-1	[M+Na]+	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	190.1015022
Eupatundin|C09448	394.1861033	-1	[M+NH4]+	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	189.4376747
Euponin|C09449	361.1645887	-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	184.8120679
Euponin|C09449	343.1539887	-1	[M+H-H2O]+	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	182.1672703
Euponin|C09449	383.1465887	-1	[M+Na]+	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	187.9485141
Euponin|C09449	378.1911887	-1	[M+NH4]+	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	187.2502876
Farinosin|C09450	263.1278092	-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	160.6671029
Farinosin|C09450	245.1172092	-1	[M+H-H2O]+	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	157.0303951
Farinosin|C09450	285.1098092	-1	[M+Na]+	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	165.0151631
Farinosin|C09450	280.1544092	-1	[M+NH4]+	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	164.043735
Fastigilin B|C09451	363.1802388	-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	184.969734
Fastigilin B|C09451	345.1696388	-1	[M+H-H2O]+	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	182.3209942
Fastigilin B|C09451	385.1622388	-1	[M+Na]+	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	188.111093
Fastigilin B|C09451	380.2068388	-1	[M+NH4]+	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	187.4117492
Fastigilin C|C09452	361.1645887	-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	184.1982281
Fastigilin C|C09452	343.1539887	-1	[M+H-H2O]+	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	181.5017963
Fastigilin C|C09452	383.1465887	-1	[M+Na]+	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	187.3974938
Fastigilin C|C09452	378.1911887	-1	[M+NH4]+	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	186.6851262
Florilenalin|C09453	265.1434593	-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	162.8462361
Florilenalin|C09453	247.1328593	-1	[M+H-H2O]+	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	159.3306829
Florilenalin|C09453	287.1254593	-1	[M+Na]+	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	167.0459837
Florilenalin|C09453	282.1700593	-1	[M+NH4]+	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	166.1080298
Frullanolide|C09454	233.15363	-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	155.1936978
Frullanolide|C09454	215.14303	-1	[M+H-H2O]+	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	151.3529968
Frullanolide|C09454	255.13563	-1	[M+Na]+	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	159.7924357
Frullanolide|C09454	250.18023	-1	[M+NH4]+	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	158.7643401
Gaillardin|C09455	307.154024	-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	172.5371602
Gaillardin|C09455	289.143424	-1	[M+H-H2O]+	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	169.4067663
Gaillardin|C09455	329.136024	-1	[M+Na]+	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	176.2661854
Gaillardin|C09455	324.180624	-1	[M+NH4]+	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	175.4343963
Geigerin|C09456	265.1434593	-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	161.7551808
Geigerin|C09456	247.1328593	-1	[M+H-H2O]+	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	158.245857
Geigerin|C09456	287.1254593	-1	[M+Na]+	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	165.9472285
Geigerin|C09456	282.1700593	-1	[M+NH4]+	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	165.0110196
Glaziovine|C09457	298.1437936	-1	[M+H]+	PNJUPRNTSWJWAX-CYBMUJFWSA-N	C18H19NO3	CN1CCC2=CC(=C(C3=C2[C@H]1CC34C=CC(=O)C=C4)O)OC	Proaporphines	171.0539853
Glaziovine|C09457	280.1331936	-1	[M+H-H2O]+	PNJUPRNTSWJWAX-CYBMUJFWSA-N	C18H19NO3	CN1CCC2=CC(=C(C3=C2[C@H]1CC34C=CC(=O)C=C4)O)OC	Proaporphines	167.6151682
Glaziovine|C09457	320.1257936	-1	[M+Na]+	PNJUPRNTSWJWAX-CYBMUJFWSA-N	C18H19NO3	CN1CCC2=CC(=C(C3=C2[C@H]1CC34C=CC(=O)C=C4)O)OC	Proaporphines	175.1595515
Glaziovine|C09457	315.1703936	-1	[M+NH4]+	PNJUPRNTSWJWAX-CYBMUJFWSA-N	C18H19NO3	CN1CCC2=CC(=C(C3=C2[C@H]1CC34C=CC(=O)C=C4)O)OC	Proaporphines	174.242875
Gyrocarpine|C09458	609.2959373	-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	244.9935809
Gyrocarpine|C09458	591.2853373	-1	[M+H-H2O]+	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	243.7189994
Gyrocarpine|C09458	631.2779373	-1	[M+Na]+	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	246.4736039
Gyrocarpine|C09458	626.3225373	-1	[M+NH4]+	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	246.1472156
Hasubanonine|C09459	374.1962232	-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	188.1613587
Hasubanonine|C09459	356.1856232	-1	[M+H-H2O]+	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	185.4276676
Hasubanonine|C09459	396.1782232	-1	[M+Na]+	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	191.4082911
Hasubanonine|C09459	391.2228232	-1	[M+NH4]+	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	190.6849673
Heliamine|C09460	194.1175788	-1	[M+H]+	CEIXWJHURKEBMQ-UHFFFAOYSA-N	C11H15NO2	COC1=C(C=C2CNCCC2=C1)OC	Tetrahydroisoquinolines	141.9383638
Heliamine|C09460	176.1069788	-1	[M+H-H2O]+	CEIXWJHURKEBMQ-UHFFFAOYSA-N	C11H15NO2	COC1=C(C=C2CNCCC2=C1)OC	Tetrahydroisoquinolines	137.6412076
Heliamine|C09460	216.0995788	-1	[M+Na]+	CEIXWJHURKEBMQ-UHFFFAOYSA-N	C11H15NO2	COC1=C(C=C2CNCCC2=C1)OC	Tetrahydroisoquinolines	147.0949764
Heliamine|C09460	211.1441788	-1	[M+NH4]+	CEIXWJHURKEBMQ-UHFFFAOYSA-N	C11H15NO2	COC1=C(C=C2CNCCC2=C1)OC	Tetrahydroisoquinolines	145.9410577
Hernandezine|C09461	653.3221521	-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	250.9996491
Hernandezine|C09461	635.3115521	-1	[M+H-H2O]+	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	249.8823194
Hernandezine|C09461	675.3041521	-1	[M+Na]+	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	252.29344
Hernandezine|C09461	670.3487521	-1	[M+NH4]+	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	252.0084836
(-)-alpha-Hydrastine|C09462	384.1441876	-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	191.3897746
(-)-alpha-Hydrastine|C09462	366.1335876	-1	[M+H-H2O]+	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	188.5087503
(-)-alpha-Hydrastine|C09462	406.1261876	-1	[M+Na]+	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	194.8132653
(-)-alpha-Hydrastine|C09462	401.1707876	-1	[M+NH4]+	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	194.0504552
Glaucolide A|C09463	465.1755473	-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	205.1061767
Glaucolide A|C09463	447.1649473	-1	[M+H-H2O]+	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	203.1439266
Glaucolide A|C09463	487.1575473	-1	[M+Na]+	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	207.4116233
Glaucolide A|C09463	482.2021473	-1	[M+NH4]+	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	206.9005114
Ipecoside|C09464	566.2232258	-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	228.9118462
Ipecoside|C09464	548.2126258	-1	[M+H-H2O]+	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	227.4689494
Ipecoside|C09464	588.2052258	-1	[M+Na]+	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	230.5857458
Ipecoside|C09464	583.2498258	-1	[M+NH4]+	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	230.216764
Glaucolide B|C09465	439.1598972	-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	199.129564
Glaucolide B|C09465	421.1492972	-1	[M+H-H2O]+	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	196.9597178
Glaucolide B|C09465	461.1418972	-1	[M+Na]+	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	201.6872085
Glaucolide B|C09465	456.1864972	-1	[M+NH4]+	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	201.119362
Glechomanolide|C09466	233.15363	-1	[M+H]+	SLGKCOCDZZQQLY-NXAIOARDSA-N	C15H20O2	C/C/1=C\CC2=C(C(=O)OC2C/C(=C/CC1)/C)C	Germacranolides and derivatives	153.9584857
Glechomanolide|C09466	215.14303	-1	[M+H-H2O]+	SLGKCOCDZZQQLY-NXAIOARDSA-N	C15H20O2	C/C/1=C\CC2=C(C(=O)OC2C/C(=C/CC1)/C)C	Germacranolides and derivatives	149.9668739
Glechomanolide|C09466	255.13563	-1	[M+Na]+	SLGKCOCDZZQQLY-NXAIOARDSA-N	C15H20O2	C/C/1=C\CC2=C(C(=O)OC2C/C(=C/CC1)/C)C	Germacranolides and derivatives	158.7414282
Glechomanolide|C09466	250.18023	-1	[M+NH4]+	SLGKCOCDZZQQLY-NXAIOARDSA-N	C15H20O2	C/C/1=C\CC2=C(C(=O)OC2C/C(=C/CC1)/C)C	Germacranolides and derivatives	157.6718086
Goyazensolide|C09467	361.1282031	-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	183.1880509
Goyazensolide|C09467	343.1176031	-1	[M+H-H2O]+	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	180.3413025
Goyazensolide|C09467	383.1102031	-1	[M+Na]+	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	186.5698732
Goyazensolide|C09467	378.1548031	-1	[M+NH4]+	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	185.8164416
Gradolide|C09468	447.2377537	-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	206.9928476
Gradolide|C09468	429.2271537	-1	[M+H-H2O]+	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	205.0288758
Gradolide|C09468	469.2197537	-1	[M+Na]+	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	209.3023178
Gradolide|C09468	464.2643537	-1	[M+NH4]+	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	208.7901157
Graminiliatrin|C09469	435.1649826	-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	197.8524137
Graminiliatrin|C09469	417.1543826	-1	[M+H-H2O]+	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	195.8009427
Graminiliatrin|C09469	457.1469826	-1	[M+Na]+	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	200.2658759
Graminiliatrin|C09469	452.1915826	-1	[M+NH4]+	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	199.7305023
Granilin|C09470	265.1434593	-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	163.4921116
Granilin|C09470	247.1328593	-1	[M+H-H2O]+	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	159.9474471
Granilin|C09470	287.1254593	-1	[M+Na]+	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	167.7273894
Granilin|C09470	282.1700593	-1	[M+NH4]+	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	166.7814265
Asebogenin|C09471	289.1070737	-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	168.3602831
Asebogenin|C09471	271.0964737	-1	[M+H-H2O]+	UPXIBKPHJYQSGP-UHFFFAOYSA-N	C16H16O5	COC1=CC(=C(C(=C1)O)C(=O)CCC2=CC=C(C=C2)O)O	2'-Hydroxy-dihydrochalcones	164.6853065
Asebogenin|C09471	311.0890737	-1	[M+Na]+	UPXIBKPHJYQSGP-UHFFFAOYSA-N	C16H16O5	COC1=CC(=C(C(=C1)O)C(=O)CCC2=CC=C(C=C2)O)O	2'-Hydroxy-dihydrochalcones	172.7528811
Asebogenin|C09471	306.1336737	-1	[M+NH4]+	UPXIBKPHJYQSGP-UHFFFAOYSA-N	C16H16O5	COC1=CC(=C(C(=C1)O)C(=O)CCC2=CC=C(C=C2)O)O	2'-Hydroxy-dihydrochalcones	171.7716199
Grosshemin|C09472	263.1278092	-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	160.8151485
Grosshemin|C09472	245.1172092	-1	[M+H-H2O]+	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	157.2346067
Grosshemin|C09472	285.1098092	-1	[M+Na]+	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	165.0940021
Grosshemin|C09472	280.1544092	-1	[M+NH4]+	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	164.1382373
Helenalin|C09473	263.1278092	-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	160.5650351
Helenalin|C09473	245.1172092	-1	[M+H-H2O]+	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	156.9569233
Helenalin|C09473	285.1098092	-1	[M+Na]+	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	164.8777442
Helenalin|C09473	280.1544092	-1	[M+NH4]+	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	163.914328
Heliangin|C09474	363.1802388	-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	188.1369849
Heliangin|C09474	345.1696388	-1	[M+H-H2O]+	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	185.4296925
Heliangin|C09474	385.1622388	-1	[M+Na]+	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	191.3497433
Heliangin|C09474	380.2068388	-1	[M+NH4]+	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	190.6343112
7alpha-Hydroxydehydrocostus lactone|C09476	247.1328946	-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	158.239371
7alpha-Hydroxydehydrocostus lactone|C09476	229.1222946	-1	[M+H-H2O]+	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	154.500284
7alpha-Hydroxydehydrocostus lactone|C09476	269.1148946	-1	[M+Na]+	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	162.7127315
7alpha-Hydroxydehydrocostus lactone|C09476	264.1594946	-1	[M+NH4]+	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	161.7130271
Hydroxyvernolide|C09477	379.1387678	-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	187.0333273
Hydroxyvernolide|C09477	361.1281678	-1	[M+H-H2O]+	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	184.3509899
Hydroxyvernolide|C09477	401.1207678	-1	[M+Na]+	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	190.2143011
Hydroxyvernolide|C09477	396.1653678	-1	[M+NH4]+	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	189.50616
Auriculoside|C09478	451.1598972	-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	206.3657972
Auriculoside|C09478	433.1492972	-1	[M+H-H2O]+	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	204.0654828
Auriculoside|C09478	473.1418972	-1	[M+Na]+	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	209.0803572
Auriculoside|C09478	468.1864972	-1	[M+NH4]+	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	208.4773619
Betagarin|C09479	329.1019884	-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	176.7121672
Betagarin|C09479	311.0913884	-1	[M+H-H2O]+	IHPVFYLOGNNZLA-ZDUSSCGKSA-N	C18H16O6	COC1=CC=CC=C1[C@@H]2CC(=O)C3=C(C4=C(C=C3O2)OCO4)OC	5-O-methylated flavonoids	173.2319325
Betagarin|C09479	351.0839884	-1	[M+Na]+	IHPVFYLOGNNZLA-ZDUSSCGKSA-N	C18H16O6	COC1=CC=CC=C1[C@@H]2CC(=O)C3=C(C4=C(C=C3O2)OCO4)OC	5-O-methylated flavonoids	180.8664609
Betagarin|C09479	346.1285884	-1	[M+NH4]+	IHPVFYLOGNNZLA-ZDUSSCGKSA-N	C18H16O6	COC1=CC=CC=C1[C@@H]2CC(=O)C3=C(C4=C(C=C3O2)OCO4)OC	5-O-methylated flavonoids	179.9389732
Hymenoflorin|C09480	281.1383739	-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	163.8963182
Hymenoflorin|C09480	263.1277739	-1	[M+H-H2O]+	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	160.4540424
Hymenoflorin|C09480	303.1203739	-1	[M+Na]+	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	168.0064351
Hymenoflorin|C09480	298.1649739	-1	[M+NH4]+	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	167.0887026
Hymenolin|C09481	265.1434593	-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	160.8590338
Hymenolin|C09481	247.1328593	-1	[M+H-H2O]+	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	157.2773582
Hymenolin|C09481	287.1254593	-1	[M+Na]+	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	165.139922
Hymenolin|C09481	282.1700593	-1	[M+NH4]+	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	164.1836357
Hymenoxon|C09482	283.154024	-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	166.4594933
Hymenoxon|C09482	265.143424	-1	[M+H-H2O]+	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	163.005455
Hymenoxon|C09482	305.136024	-1	[M+Na]+	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	170.5837231
Hymenoxon|C09482	300.180624	-1	[M+NH4]+	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	169.6628326
Inulicin|C09483	309.1696741	-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	174.6817247
Inulicin|C09483	291.1590741	-1	[M+H-H2O]+	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	171.5676617
Inulicin|C09483	331.1516741	-1	[M+Na]+	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	178.3912572
Inulicin|C09483	326.1962741	-1	[M+NH4]+	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	177.5638197
Isoalantolactone|C09484	233.15363	-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	155.6164591
Isoalantolactone|C09484	215.14303	-1	[M+H-H2O]+	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	151.7809209
Isoalantolactone|C09484	255.13563	-1	[M+Na]+	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	160.2089445
Isoalantolactone|C09484	250.18023	-1	[M+NH4]+	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	159.1822536
Isohelenol|C09485	279.1227238	-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	163.7309274
Isohelenol|C09485	261.1121238	-1	[M+H-H2O]+	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	160.248277
Isohelenol|C09485	301.1047238	-1	[M+Na]+	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	167.8899131
Isohelenol|C09485	296.1493238	-1	[M+NH4]+	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	166.9612044
Isomontanolide|C09486	407.2064535	-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	195.3325199
Isomontanolide|C09486	389.1958535	-1	[M+H-H2O]+	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	193.0368479
Isomontanolide|C09486	429.1884535	-1	[M+Na]+	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	198.0444698
Isomontanolide|C09486	424.2330535	-1	[M+NH4]+	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	197.4417725
Ivalin|C09488	249.1485447	-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	160.2927103
Ivalin|C09488	231.1379447	-1	[M+H-H2O]+	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	156.6256933
Ivalin|C09488	271.1305447	-1	[M+Na]+	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	164.678336
Ivalin|C09488	266.1751447	-1	[M+NH4]+	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	163.6983862
Lactucin|C09489	277.1070737	-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	162.960693
Lactucin|C09489	259.0964737	-1	[M+H-H2O]+	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	159.4429932
Lactucin|C09489	299.0890737	-1	[M+Na]+	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	167.1621736
Lactucin|C09489	294.1336737	-1	[M+NH4]+	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	166.2239134
Lactupicrin|C09490	411.1438532	-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	197.2916419
Lactupicrin|C09490	393.1332532	-1	[M+H-H2O]+	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	194.8714835
Lactupicrin|C09490	433.1258532	-1	[M+Na]+	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	200.1528796
Lactupicrin|C09490	428.1704532	-1	[M+NH4]+	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	199.5167848
Laserolide|C09491	391.2115389	-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	195.85267
Laserolide|C09491	373.2009389	-1	[M+H-H2O]+	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	193.3233485
Laserolide|C09491	413.1935389	-1	[M+Na]+	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	198.8502581
Laserolide|C09491	408.2381389	-1	[M+NH4]+	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	198.18313
Laurenobiolide|C09492	291.1591094	-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	169.8794257
Laurenobiolide|C09492	273.1485094	-1	[M+H-H2O]+	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	166.43388
Laurenobiolide|C09492	313.1411094	-1	[M+Na]+	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	173.9936702
Laurenobiolide|C09492	308.1857094	-1	[M+NH4]+	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	173.0749932
Liatrin|C09493	419.170068	-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	199.5533587
Liatrin|C09493	401.159468	-1	[M+H-H2O]+	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	197.1858329
Liatrin|C09493	441.152068	-1	[M+Na]+	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	202.3525312
Liatrin|C09493	436.196668	-1	[M+NH4]+	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	201.7302174
Ligulatin B|C09494	307.154024	-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	171.0784446
Ligulatin B|C09494	289.143424	-1	[M+H-H2O]+	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	167.929139
Ligulatin B|C09494	329.136024	-1	[M+Na]+	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	174.830912
Ligulatin B|C09494	324.180624	-1	[M+NH4]+	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	173.9938041
Linderane|C09495	261.1121591	-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	160.2663002
Linderane|C09495	243.1015591	-1	[M+H-H2O]+	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	156.4921617
Linderane|C09495	283.0941591	-1	[M+Na]+	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	164.7818208
Linderane|C09495	278.1387591	-1	[M+NH4]+	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	163.7726714
Lipiferolide|C09497	307.154024	-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	173.1030852
Lipiferolide|C09497	289.143424	-1	[M+H-H2O]+	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	169.8578521
Lipiferolide|C09497	329.136024	-1	[M+Na]+	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	176.9723241
Lipiferolide|C09497	324.180624	-1	[M+NH4]+	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	176.1089239
Ludovicin A|C09498	265.1434593	-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	162.2318413
Ludovicin A|C09498	247.1328593	-1	[M+H-H2O]+	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	158.7017112
Ludovicin A|C09498	287.1254593	-1	[M+Na]+	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	166.4498185
Ludovicin A|C09498	282.1700593	-1	[M+NH4]+	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	165.5077133
Matricin|C09499	307.154024	-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	171.6139357
Matricin|C09499	289.143424	-1	[M+H-H2O]+	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	168.4290408
Matricin|C09499	329.136024	-1	[M+Na]+	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	175.4094097
Matricin|C09499	324.180624	-1	[M+NH4]+	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	174.5626489
Melampodin A|C09500	421.1493325	-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	196.8614791
Melampodin A|C09500	403.1387325	-1	[M+H-H2O]+	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	194.4848499
Melampodin A|C09500	443.1313325	-1	[M+Na]+	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	199.6695085
Melampodin A|C09500	438.1759325	-1	[M+NH4]+	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	199.0454146
Melampodinin|C09501	523.1810266	-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	217.0739639
Melampodinin|C09501	505.1704266	-1	[M+H-H2O]+	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	215.5168197
Melampodinin|C09501	545.1630266	-1	[M+Na]+	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	218.8857118
Melampodinin|C09501	540.2076266	-1	[M+NH4]+	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	218.4858124
Mellitoxin|C09502	311.1125531	-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	168.3074305
Mellitoxin|C09502	293.1019531	-1	[M+H-H2O]+	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	165.152267
Mellitoxin|C09502	333.0945531	-1	[M+Na]+	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	172.0663215
Mellitoxin|C09502	328.1391531	-1	[M+NH4]+	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	171.2278353
Mexicanin E|C09503	233.1172445	-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	153.3508243
Mexicanin E|C09503	215.1066445	-1	[M+H-H2O]+	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	149.448377
Mexicanin E|C09503	255.0992445	-1	[M+Na]+	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	158.023824
Mexicanin E|C09503	250.1438445	-1	[M+NH4]+	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	156.9790946
Broussin|C09505	257.1172445	-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	161.412727
Broussin|C09505	239.1066445	-1	[M+H-H2O]+	JTPMXGZHRQYFTB-HNNXBMFYSA-N	C16H16O3	COC1=CC=C(C=C1)[C@@H]2CCC3=C(O2)C=C(C=C3)O	4'-O-methylated flavonoids	157.4527776
Broussin|C09505	279.0992445	-1	[M+Na]+	JTPMXGZHRQYFTB-HNNXBMFYSA-N	C16H16O3	COC1=CC=C(C=C1)[C@@H]2CCC3=C(O2)C=C(C=C3)O	4'-O-methylated flavonoids	166.1546484
Broussin|C09505	274.1438445	-1	[M+NH4]+	JTPMXGZHRQYFTB-HNNXBMFYSA-N	C16H16O3	COC1=CC=C(C=C1)[C@@H]2CCC3=C(O2)C=C(C=C3)O	4'-O-methylated flavonoids	165.0945021
Michelenolide|C09506	265.1434593	-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	163.0315005
Michelenolide|C09506	247.1328593	-1	[M+H-H2O]+	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	159.4484207
Michelenolide|C09506	287.1254593	-1	[M+Na]+	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	167.314279
Michelenolide|C09506	282.1700593	-1	[M+NH4]+	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	166.3575497
Micheliolide|C09507	249.1485447	-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	158.5483697
Micheliolide|C09507	231.1379447	-1	[M+H-H2O]+	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	154.8715245
Micheliolide|C09507	271.1305447	-1	[M+Na]+	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	162.945946
Micheliolide|C09507	266.1751447	-1	[M+NH4]+	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	161.9633066
Microhelenin A|C09508	263.1278092	-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	160.6869033
Microhelenin A|C09508	245.1172092	-1	[M+H-H2O]+	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	157.1121344
Microhelenin A|C09508	285.1098092	-1	[M+Na]+	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	164.9592349
Microhelenin A|C09508	280.1544092	-1	[M+NH4]+	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	164.0048899
Microhelenin C|C09509	347.1853241	-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	182.4343078
Microhelenin C|C09509	329.1747241	-1	[M+H-H2O]+	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	179.6344521
Microhelenin C|C09509	369.1673241	-1	[M+Na]+	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	185.7605863
Microhelenin C|C09509	364.2119241	-1	[M+NH4]+	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	185.0195139
Microlenin|C09510	495.2377537	-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	214.024188
Microlenin|C09510	477.2271537	-1	[M+H-H2O]+	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	212.3336025
Microlenin|C09510	517.2197537	-1	[M+Na]+	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	216.002831
Microlenin|C09510	512.2643537	-1	[M+NH4]+	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	215.5649264
Mikanolide|C09511	291.0863383	-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	167.0457189
Mikanolide|C09511	273.0757383	-1	[M+H-H2O]+	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	163.6111152
Mikanolide|C09511	313.0683383	-1	[M+Na]+	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	171.1456085
Mikanolide|C09511	308.1129383	-1	[M+NH4]+	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	170.2302638
Molephantin|C09512	347.1489386	-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	182.0281164
Molephantin|C09512	329.1383386	-1	[M+H-H2O]+	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	179.0709049
Molephantin|C09512	369.1309386	-1	[M+Na]+	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	185.5447767
Molephantin|C09512	364.1755386	-1	[M+NH4]+	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	184.7609501
Molephantinin|C09513	361.1645887	-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	187.069897
Molephantinin|C09513	343.1539887	-1	[M+H-H2O]+	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	184.2343345
Molephantinin|C09513	383.1465887	-1	[M+Na]+	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	190.4386429
Molephantinin|C09513	378.1911887	-1	[M+NH4]+	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	189.6881035
Multigilin|C09514	361.1645887	-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	184.6493108
Multigilin|C09514	343.1539887	-1	[M+H-H2O]+	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	181.9316578
Multigilin|C09514	383.1465887	-1	[M+Na]+	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	187.8743585
Multigilin|C09514	378.1911887	-1	[M+NH4]+	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	187.1561906
Multiradiatin|C09515	359.1489386	-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	182.7218547
Multiradiatin|C09515	341.1383386	-1	[M+H-H2O]+	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	179.9754646
Multiradiatin|C09515	381.1309386	-1	[M+Na]+	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	185.9819951
Multiradiatin|C09515	376.1755386	-1	[M+NH4]+	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	185.2559152
Multistatin|C09516	359.1489386	-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	183.1724258
Multistatin|C09516	341.1383386	-1	[M+H-H2O]+	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	180.4048815
Multistatin|C09516	381.1309386	-1	[M+Na]+	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	186.4582711
Multistatin|C09516	376.1755386	-1	[M+NH4]+	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	185.7264079
Niveusin C|C09517	379.1751534	-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	190.1619895
Niveusin C|C09517	361.1645534	-1	[M+H-H2O]+	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	187.5483568
Niveusin C|C09517	401.1571534	-1	[M+Na]+	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	193.2604472
Niveusin C|C09517	396.2017534	-1	[M+NH4]+	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	192.5707778
Nobilin|C09518	347.1853241	-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	186.1642065
Nobilin|C09518	329.1747241	-1	[M+H-H2O]+	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	183.2622919
Nobilin|C09518	369.1673241	-1	[M+Na]+	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	189.6146956
Nobilin|C09518	364.2119241	-1	[M+NH4]+	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	188.8456582
Oblongolide|C09519	221.15363	-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	150.1700142
Oblongolide|C09519	203.14303	-1	[M+H-H2O]+	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	146.1560129
Oblongolide|C09519	243.13563	-1	[M+Na]+	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	154.9806674
Oblongolide|C09519	238.18023	-1	[M+NH4]+	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	153.9047655
Onopordopicrin|C09520	349.1645887	-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	184.0529309
Onopordopicrin|C09520	331.1539887	-1	[M+H-H2O]+	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	181.1592467
Onopordopicrin|C09520	371.1465887	-1	[M+Na]+	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	187.492638
Onopordopicrin|C09520	366.1911887	-1	[M+NH4]+	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	186.7261017
Orizabin|C09521	367.1751534	-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	185.9428742
Orizabin|C09521	349.1645534	-1	[M+H-H2O]+	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	183.2622267
Orizabin|C09521	389.1571534	-1	[M+Na]+	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	189.1228009
Orizabin|C09521	384.2017534	-1	[M+NH4]+	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	188.4147991
Ovatifolin|C09522	307.154024	-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	174.0758987
Ovatifolin|C09522	289.143424	-1	[M+H-H2O]+	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	170.8081839
Ovatifolin|C09522	329.136024	-1	[M+Na]+	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	177.9722739
Ovatifolin|C09522	324.180624	-1	[M+NH4]+	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	177.1027858
Parthenin|C09523	263.1278092	-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	160.1201585
Parthenin|C09523	245.1172092	-1	[M+H-H2O]+	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	156.4884027
Parthenin|C09523	285.1098092	-1	[M+Na]+	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	164.4620582
Parthenin|C09523	280.1544092	-1	[M+NH4]+	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	163.49203
Broussonin C|C09524	313.1798448	-1	[M+H]+	HTNHTFRNGHVXBF-UHFFFAOYSA-N	C20H24O3	CC(=CCC1=C(C=CC(=C1)CCCC2=CC(=CC(=C2)O)O)O)C	NA	178.599128
Broussonin C|C09524	295.1692448	-1	[M+H-H2O]+	HTNHTFRNGHVXBF-UHFFFAOYSA-N	C20H24O3	CC(=CCC1=C(C=CC(=C1)CCCC2=CC(=CC(=C2)O)O)O)C	NA	175.1593204
Broussonin C|C09524	335.1618448	-1	[M+Na]+	HTNHTFRNGHVXBF-UHFFFAOYSA-N	C20H24O3	CC(=CCC1=C(C=CC(=C1)CCCC2=CC(=CC(=C2)O)O)O)C	NA	182.7060515
Broussonin C|C09524	330.2064448	-1	[M+NH4]+	HTNHTFRNGHVXBF-UHFFFAOYSA-N	C20H24O3	CC(=CCC1=C(C=CC(=C1)CCCC2=CC(=CC(=C2)O)O)O)C	NA	181.7890535
Paucin|C09525	469.2068475	-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	208.7368258
Paucin|C09525	451.1962475	-1	[M+H-H2O]+	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	206.9682676
Paucin|C09525	491.1888475	-1	[M+Na]+	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	210.8059347
Paucin|C09525	486.2334475	-1	[M+NH4]+	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	210.3480904
1-Peroxyferolide|C09526	339.1438532	-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	179.3654103
1-Peroxyferolide|C09526	321.1332532	-1	[M+H-H2O]+	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	176.3952022
1-Peroxyferolide|C09526	361.1258532	-1	[M+Na]+	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	182.8980393
1-Peroxyferolide|C09526	356.1704532	-1	[M+NH4]+	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	182.1106036
Phantomolin|C09527	375.1802388	-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	190.8855158
Phantomolin|C09527	357.1696388	-1	[M+H-H2O]+	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	188.2144396
Phantomolin|C09527	397.1622388	-1	[M+Na]+	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	194.0542376
Phantomolin|C09527	392.2068388	-1	[M+NH4]+	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	193.3487151
Picrotin|C09528	311.1125531	-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	167.3068895
Picrotin|C09528	293.1019531	-1	[M+H-H2O]+	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	164.1907717
Picrotin|C09528	333.0945531	-1	[M+Na]+	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	171.0185074
Picrotin|C09528	328.1391531	-1	[M+NH4]+	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	170.1906406
Picrotoxinin|C09529	293.1019884	-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	164.3712982
Picrotoxinin|C09529	275.0913884	-1	[M+H-H2O]+	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	161.0724202
Picrotoxinin|C09529	315.0839884	-1	[M+Na]+	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	168.306053
Picrotoxinin|C09529	310.1285884	-1	[M+NH4]+	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	167.4278819
Pleniradin|C09530	265.1434593	-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	162.437854
Pleniradin|C09530	247.1328593	-1	[M+H-H2O]+	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	158.899987
Pleniradin|C09530	287.1254593	-1	[M+Na]+	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	166.6648345
Pleniradin|C09530	282.1700593	-1	[M+NH4]+	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	165.720742
Plenolin|C09531	265.1434593	-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	161.3095147
Plenolin|C09531	247.1328593	-1	[M+H-H2O]+	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	157.7506322
Plenolin|C09531	287.1254593	-1	[M+Na]+	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	165.5622461
Plenolin|C09531	282.1700593	-1	[M+NH4]+	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	164.6123393
Polhovolide|C09532	437.2170182	-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	200.2844757
Polhovolide|C09532	419.2064182	-1	[M+H-H2O]+	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	198.2424347
Polhovolide|C09532	459.1990182	-1	[M+Na]+	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	202.6876168
Polhovolide|C09532	454.2436182	-1	[M+NH4]+	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	202.1544554
Provincialin|C09533	519.2224976	-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	223.6079545
Provincialin|C09533	501.2118976	-1	[M+H-H2O]+	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	222.0299703
Provincialin|C09533	541.2044976	-1	[M+Na]+	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	225.4479284
Provincialin|C09533	536.2490976	-1	[M+NH4]+	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	225.041399
Pseudoivalin|C09534	249.1485447	-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	158.6082274
Pseudoivalin|C09534	231.1379447	-1	[M+H-H2O]+	CLYBLORMANTURF-RGCMKSIDSA-N	C15H20O3	CC1=C2CC[C@@]([C@@H]2C[C@H]3[C@@H](C1)OC(=O)C3=C)(C)O	Gamma butyrolactones	154.9356288
Pseudoivalin|C09534	271.1305447	-1	[M+Na]+	CLYBLORMANTURF-RGCMKSIDSA-N	C15H20O3	CC1=C2CC[C@@]([C@@H]2C[C@H]3[C@@H](C1)OC(=O)C3=C)(C)O	Gamma butyrolactones	163.0006615
Pseudoivalin|C09534	266.1751447	-1	[M+NH4]+	CLYBLORMANTURF-RGCMKSIDSA-N	C15H20O3	CC1=C2CC[C@@]([C@@H]2C[C@H]3[C@@H](C1)OC(=O)C3=C)(C)O	Gamma butyrolactones	162.0191774
Pycnolide|C09535	365.1958888	-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	189.7775005
Pycnolide|C09535	347.1852888	-1	[M+H-H2O]+	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	187.0756376
Pycnolide|C09535	387.1778888	-1	[M+Na]+	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	192.9857651
Pycnolide|C09535	382.2224888	-1	[M+NH4]+	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	192.271141
Pyrethrosin|C09536	307.154024	-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	172.9656738
Pyrethrosin|C09536	289.143424	-1	[M+H-H2O]+	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	169.7179336
Pyrethrosin|C09536	329.136024	-1	[M+Na]+	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	176.8380349
Pyrethrosin|C09536	324.180624	-1	[M+NH4]+	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	175.9739249
Quadrone|C09537	249.1485447	-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	156.268795
Quadrone|C09537	231.1379447	-1	[M+H-H2O]+	BBIDMUQZCCGABN-UXSWQMMLSA-N	C15H20O3	CC1(C[C@]23[C@@H]4CC[C@H]1[C@@H]2CC(=O)[C@H]3COC4=O)C	Diterpenoids	152.6963537
Quadrone|C09537	271.1305447	-1	[M+Na]+	BBIDMUQZCCGABN-UXSWQMMLSA-N	C15H20O3	CC1(C[C@]23[C@@H]4CC[C@H]1[C@@H]2CC(=O)[C@H]3COC4=O)C	Diterpenoids	160.5396095
Quadrone|C09537	266.1751447	-1	[M+NH4]+	BBIDMUQZCCGABN-UXSWQMMLSA-N	C15H20O3	CC1(C[C@]23[C@@H]4CC[C@H]1[C@@H]2CC(=O)[C@H]3COC4=O)C	Diterpenoids	159.5854804
Qing Hau Sau|C09538	283.154024	-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	164.9758051
Qing Hau Sau|C09538	265.143424	-1	[M+H-H2O]+	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	161.4133048
Qing Hau Sau|C09538	305.136024	-1	[M+Na]+	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	169.2331008
Qing Hau Sau|C09538	300.180624	-1	[M+NH4]+	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	168.2821492
Radiatin|C09539	349.1645887	-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	180.3148722
Radiatin|C09539	331.1539887	-1	[M+H-H2O]+	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	177.5319971
Radiatin|C09539	371.1465887	-1	[M+Na]+	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	183.6193643
Radiatin|C09539	366.1911887	-1	[M+NH4]+	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	182.8833048
Ridentin|C09540	265.1434593	-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	164.3214784
Ridentin|C09540	247.1328593	-1	[M+H-H2O]+	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	160.6582277
Ridentin|C09540	287.1254593	-1	[M+Na]+	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	168.7011913
Ridentin|C09540	282.1700593	-1	[M+NH4]+	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	167.7226994
(S)-Isoboldine|C09541	328.1543583	-1	[M+H]+	LINHZVMHXABQLB-ZDUSSCGKSA-N	C19H21NO4	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)O)O)OC	Aporphines	177.6744072
(S)-Isoboldine|C09541	310.1437583	-1	[M+H-H2O]+	LINHZVMHXABQLB-ZDUSSCGKSA-N	C19H21NO4	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)O)O)OC	Aporphines	174.4453357
(S)-Isoboldine|C09541	350.1363583	-1	[M+Na]+	LINHZVMHXABQLB-ZDUSSCGKSA-N	C19H21NO4	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)O)O)OC	Aporphines	181.5233753
(S)-Isoboldine|C09541	345.1809583	-1	[M+NH4]+	LINHZVMHXABQLB-ZDUSSCGKSA-N	C19H21NO4	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)O)O)OC	Aporphines	180.6645951
Salonitenolide|C09542	265.1434593	-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	162.9133115
Salonitenolide|C09542	247.1328593	-1	[M+H-H2O]+	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	159.2300872
Salonitenolide|C09542	287.1254593	-1	[M+Na]+	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	167.3174077
Salonitenolide|C09542	282.1700593	-1	[M+NH4]+	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	166.333419
Isochondrodendrine|C09543	595.2802872	-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	243.9471231
Isochondrodendrine|C09543	577.2696872	-1	[M+H-H2O]+	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	242.6727479
Isochondrodendrine|C09543	617.2622872	-1	[M+Na]+	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	245.4235474
Isochondrodendrine|C09543	612.3068872	-1	[M+NH4]+	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	245.0982916
Santamarin|C09544	249.1485447	-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	158.9304713
Santamarin|C09544	231.1379447	-1	[M+H-H2O]+	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	155.205883
Santamarin|C09544	271.1305447	-1	[M+Na]+	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	163.3862726
Santamarin|C09544	266.1751447	-1	[M+NH4]+	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	162.3905129
Isococculidine|C09546	286.1801792	-1	[M+H]+	FWXCNFQLKQCXQP-ZVZYQTTQSA-N	C18H23NO2	CO[C@@H]1C[C@@]23[C@H](CCN2CCC4=C3C=C(C=C4)OC)C=C1	Erythrinanes	169.0448276
Isococculidine|C09546	268.1695792	-1	[M+H-H2O]+	FWXCNFQLKQCXQP-ZVZYQTTQSA-N	C18H23NO2	CO[C@@H]1C[C@@]23[C@H](CCN2CCC4=C3C=C(C=C4)OC)C=C1	Erythrinanes	165.5792896
Isococculidine|C09546	308.1621792	-1	[M+Na]+	FWXCNFQLKQCXQP-ZVZYQTTQSA-N	C18H23NO2	CO[C@@H]1C[C@@]23[C@H](CCN2CCC4=C3C=C(C=C4)OC)C=C1	Erythrinanes	173.1837502
Isococculidine|C09546	303.2067792	-1	[M+NH4]+	FWXCNFQLKQCXQP-ZVZYQTTQSA-N	C18H23NO2	CO[C@@H]1C[C@@]23[C@H](CCN2CCC4=C3C=C(C=C4)OC)C=C1	Erythrinanes	172.2594842
Scorpioidin|C09548	277.1434593	-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	166.3337055
Scorpioidin|C09548	259.1328593	-1	[M+H-H2O]+	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	162.76597
Scorpioidin|C09548	299.1254593	-1	[M+Na]+	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	170.5969692
Scorpioidin|C09548	294.1700593	-1	[M+NH4]+	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	169.6447133
Isocorydine|C09549	342.1700084	-1	[M+H]+	QELDJEKNFOQJOY-ZDUSSCGKSA-N	C20H23NO4	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)O)OC)OC	Aporphines	181.2173389
Isocorydine|C09549	324.1594084	-1	[M+H-H2O]+	QELDJEKNFOQJOY-ZDUSSCGKSA-N	C20H23NO4	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)O)OC)OC	Aporphines	178.0974067
Isocorydine|C09549	364.1520084	-1	[M+Na]+	QELDJEKNFOQJOY-ZDUSSCGKSA-N	C20H23NO4	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)O)OC)OC	Aporphines	184.9335298
Isocorydine|C09549	359.1966084	-1	[M+NH4]+	QELDJEKNFOQJOY-ZDUSSCGKSA-N	C20H23NO4	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)O)OC)OC	Aporphines	184.1046372
Isothebaine|C09550	312.1594437	-1	[M+H]+	RQCOQZNIQLKGTN-ZDUSSCGKSA-N	C19H21NO3	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=CC=C4)OC)O)OC	Aporphines	173.6996517
Isothebaine|C09550	294.1488437	-1	[M+H-H2O]+	RQCOQZNIQLKGTN-ZDUSSCGKSA-N	C19H21NO3	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=CC=C4)OC)O)OC	Aporphines	170.3144403
Isothebaine|C09550	334.1414437	-1	[M+Na]+	RQCOQZNIQLKGTN-ZDUSSCGKSA-N	C19H21NO3	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=CC=C4)OC)O)OC	Aporphines	177.7398101
Isothebaine|C09550	329.1860437	-1	[M+NH4]+	RQCOQZNIQLKGTN-ZDUSSCGKSA-N	C19H21NO3	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=CC=C4)OC)O)OC	Aporphines	176.8378745
Spicatin|C09551	517.2068475	-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	218.5868348
Spicatin|C09551	499.1962475	-1	[M+H-H2O]+	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	217.0828598
Spicatin|C09551	539.1888475	-1	[M+Na]+	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	220.3361135
Spicatin|C09551	534.2334475	-1	[M+NH4]+	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	219.9500634
Stramonin B|C09552	263.1278092	-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	159.660789
Stramonin B|C09552	245.1172092	-1	[M+H-H2O]+	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	156.0279361
Stramonin B|C09552	285.1098092	-1	[M+Na]+	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	164.0042447
Stramonin B|C09552	280.1544092	-1	[M+NH4]+	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	163.033845
Jatrorrhizine|C09553	339.1465333	-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	180.2231861
Jatrorrhizine|C09553	321.1359333	-1	[M+H-H2O]+	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	177.0301972
Jatrorrhizine|C09553	361.1285333	-1	[M+Na]+	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	184.0283215
Jatrorrhizine|C09553	356.1731333	-1	[M+NH4]+	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	183.1794011
Tagitinin F|C09554	349.1645887	-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	182.7720493
Tagitinin F|C09554	331.1539887	-1	[M+H-H2O]+	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	179.8704506
Tagitinin F|C09554	371.1465887	-1	[M+Na]+	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	186.2217808
Tagitinin F|C09554	366.1911887	-1	[M+NH4]+	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	185.4529498
(-)-Laudanidine|C09555	344.1856585	-1	[M+H]+	MPYHGNAJOKCMAQ-MRXNPFEDSA-N	C20H25NO4	CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3)OC)O)OC)OC	Benzylisoquinolines	184.7690327
(-)-Laudanidine|C09555	326.1750585	-1	[M+H-H2O]+	MPYHGNAJOKCMAQ-MRXNPFEDSA-N	C20H25NO4	CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3)OC)O)OC)OC	Benzylisoquinolines	181.630325
(-)-Laudanidine|C09555	366.1676585	-1	[M+Na]+	MPYHGNAJOKCMAQ-MRXNPFEDSA-N	C20H25NO4	CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3)OC)O)OC)OC	Benzylisoquinolines	188.508589
(-)-Laudanidine|C09555	361.2122585	-1	[M+NH4]+	MPYHGNAJOKCMAQ-MRXNPFEDSA-N	C20H25NO4	CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3)OC)O)OC)OC	Benzylisoquinolines	187.6743861
Tamaulipin A|C09556	249.1485447	-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	159.8752996
Tamaulipin A|C09556	231.1379447	-1	[M+H-H2O]+	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	156.0550059
Tamaulipin A|C09556	271.1305447	-1	[M+Na]+	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	164.4477911
Tamaulipin A|C09556	266.1751447	-1	[M+NH4]+	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	163.4257392
Tenulin|C09557	307.154024	-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	170.7446963
Tenulin|C09557	289.143424	-1	[M+H-H2O]+	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	167.5443446
Tenulin|C09557	329.136024	-1	[M+Na]+	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	174.5594878
Tenulin|C09557	324.180624	-1	[M+NH4]+	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	173.7083291
Laudanosine|C09558	358.2013086	-1	[M+H]+	KGPAYJZAMGEDIQ-KRWDZBQOSA-N	C21H27NO4	CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)OC)OC)OC	Benzylisoquinolines	188.2784683
Laudanosine|C09558	340.1907086	-1	[M+H-H2O]+	KGPAYJZAMGEDIQ-KRWDZBQOSA-N	C21H27NO4	CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)OC)OC)OC	Benzylisoquinolines	185.2493384
Laudanosine|C09558	380.1833086	-1	[M+Na]+	KGPAYJZAMGEDIQ-KRWDZBQOSA-N	C21H27NO4	CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)OC)OC)OC	Benzylisoquinolines	191.8853839
Laudanosine|C09558	375.2279086	-1	[M+NH4]+	KGPAYJZAMGEDIQ-KRWDZBQOSA-N	C21H27NO4	CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)OC)OC)OC	Benzylisoquinolines	191.0809735
Tetraneurin A|C09559	323.1489386	-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	174.6199179
Tetraneurin A|C09559	305.1383386	-1	[M+H-H2O]+	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	171.6289003
Tetraneurin A|C09559	345.1309386	-1	[M+Na]+	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	178.1788545
Tetraneurin A|C09559	340.1755386	-1	[M+NH4]+	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	177.3854025
Tetraneurin E|C09560	325.1645887	-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	175.231501
Tetraneurin E|C09560	307.1539887	-1	[M+H-H2O]+	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	172.2481527
Tetraneurin E|C09560	347.1465887	-1	[M+Na]+	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	178.7810679
Tetraneurin E|C09560	342.1911887	-1	[M+NH4]+	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	177.9897288
Thapsigargin|C09561	651.3375274	-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	244.981849
Thapsigargin|C09561	633.3269274	-1	[M+H-H2O]+	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	244.4217227
Thapsigargin|C09561	673.3195274	-1	[M+Na]+	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	245.5945101
Thapsigargin|C09561	668.3641274	-1	[M+NH4]+	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	245.4631909
Tomentosin|C09562	249.1485447	-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	160.2575384
Tomentosin|C09562	231.1379447	-1	[M+H-H2O]+	AVFIYMSJDDGDBQ-CUOATXAZSA-N	C15H20O3	C[C@H]1C[C@@H]2[C@H](CC=C1CCC(=O)C)C(=C)C(=O)O2	Xanthanolides	156.5477449
Tomentosin|C09562	271.1305447	-1	[M+Na]+	AVFIYMSJDDGDBQ-CUOATXAZSA-N	C15H20O3	C[C@H]1C[C@@H]2[C@H](CC=C1CCC(=O)C)C(=C)C(=O)O2	Xanthanolides	164.695572
Tomentosin|C09562	266.1751447	-1	[M+NH4]+	AVFIYMSJDDGDBQ-CUOATXAZSA-N	C15H20O3	C[C@H]1C[C@@H]2[C@H](CC=C1CCC(=O)C)C(=C)C(=O)O2	Xanthanolides	163.7037895
Trilobolide|C09563	523.2537977	-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	219.9401602
Trilobolide|C09563	505.2431977	-1	[M+H-H2O]+	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	218.5838201
Trilobolide|C09563	545.2357977	-1	[M+Na]+	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	221.5112008
Trilobolide|C09563	540.2803977	-1	[M+NH4]+	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	221.1651406
Tulipinolide|C09564	291.1591094	-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	169.8794257
Tulipinolide|C09564	273.1485094	-1	[M+H-H2O]+	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	166.43388
Tulipinolide|C09564	313.1411094	-1	[M+Na]+	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	173.9936702
Tulipinolide|C09564	308.1857094	-1	[M+NH4]+	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	173.0749932
Laurifine|C09565	314.1750938	-1	[M+H]+	QTERLNHMRBRQSX-UHFFFAOYSA-N	C19H23NO3	COC1=CC2=C(CCNCCC3=CC(=C(C=C32)OC)OC)C=C1	Anisoles	174.7136623
Laurifine|C09565	296.1644938	-1	[M+H-H2O]+	QTERLNHMRBRQSX-UHFFFAOYSA-N	C19H23NO3	COC1=CC2=C(CCNCCC3=CC(=C(C=C32)OC)OC)C=C1	Anisoles	171.3213671
Laurifine|C09565	336.1570938	-1	[M+Na]+	QTERLNHMRBRQSX-UHFFFAOYSA-N	C19H23NO3	COC1=CC2=C(CCNCCC3=CC(=C(C=C32)OC)OC)C=C1	Anisoles	178.7623601
Laurifine|C09565	331.2016938	-1	[M+NH4]+	QTERLNHMRBRQSX-UHFFFAOYSA-N	C19H23NO3	COC1=CC2=C(CCNCCC3=CC(=C(C=C32)OC)OC)C=C1	Anisoles	177.8585097
Liriodenine|C09567	276.0655432	-1	[M+H]+	MUMCCPUVOAUBAN-UHFFFAOYSA-N	C17H9NO3	C1OC2=C(O1)C3=C4C(=C2)C=CN=C4C(=O)C5=CC=CC=C53	Aporphines	161.1462269
Liriodenine|C09567	258.0549432	-1	[M+H-H2O]+	MUMCCPUVOAUBAN-UHFFFAOYSA-N	C17H9NO3	C1OC2=C(O1)C3=C4C(=C2)C=CN=C4C(=O)C5=CC=CC=C53	Aporphines	157.2938539
Liriodenine|C09567	298.0475432	-1	[M+Na]+	MUMCCPUVOAUBAN-UHFFFAOYSA-N	C17H9NO3	C1OC2=C(O1)C3=C4C(=C2)C=CN=C4C(=O)C5=CC=CC=C53	Aporphines	165.7564708
Liriodenine|C09567	293.0921432	-1	[M+NH4]+	MUMCCPUVOAUBAN-UHFFFAOYSA-N	C17H9NO3	C1OC2=C(O1)C3=C4C(=C2)C=CN=C4C(=O)C5=CC=CC=C53	Aporphines	164.7260417
epi-Tulipinolide diepoxide|C09568	323.1489386	-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	175.3754741
epi-Tulipinolide diepoxide|C09568	305.1383386	-1	[M+H-H2O]+	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	172.3243142
epi-Tulipinolide diepoxide|C09568	345.1309386	-1	[M+Na]+	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	179.0076714
epi-Tulipinolide diepoxide|C09568	340.1755386	-1	[M+NH4]+	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	178.1977192
Longifolonine|C09569	298.1074081	-1	[M+H]+	XUPKMHYGWVWELF-UHFFFAOYSA-N	C17H15NO4	COC1=C(C=C2C(=C1)CCN=C2C(=O)C3=CC=C(C=C3)O)O	Benzylisoquinolines	169.9386426
Longifolonine|C09569	280.0968081	-1	[M+H-H2O]+	XUPKMHYGWVWELF-UHFFFAOYSA-N	C17H15NO4	COC1=C(C=C2C(=C1)CCN=C2C(=O)C3=CC=C(C=C3)O)O	Benzylisoquinolines	166.3458279
Longifolonine|C09569	320.0894081	-1	[M+Na]+	XUPKMHYGWVWELF-UHFFFAOYSA-N	C17H15NO4	COC1=C(C=C2C(=C1)CCN=C2C(=O)C3=CC=C(C=C3)O)O	Benzylisoquinolines	174.2308326
Longifolonine|C09569	315.1340081	-1	[M+NH4]+	XUPKMHYGWVWELF-UHFFFAOYSA-N	C17H15NO4	COC1=C(C=C2C(=C1)CCN=C2C(=O)C3=CC=C(C=C3)O)O	Benzylisoquinolines	173.2722164
Tutin|C09570	295.1176384	-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	165.6517368
Tutin|C09570	277.1070384	-1	[M+H-H2O]+	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	162.3839982
Tutin|C09570	317.0996384	-1	[M+Na]+	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	169.5484298
Tutin|C09570	312.1442384	-1	[M+NH4]+	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	168.6788436
Lophocerine|C09571	250.1801792	-1	[M+H]+	GEHUGSUAESFIIV-UHFFFAOYSA-N	C15H23NO2	CC(C)CC1C2=CC(=C(C=C2CCN1C)OC)O	Tetrahydroisoquinolines	159.3535474
Lophocerine|C09571	232.1695792	-1	[M+H-H2O]+	GEHUGSUAESFIIV-UHFFFAOYSA-N	C15H23NO2	CC(C)CC1C2=CC(=C(C=C2CCN1C)OC)O	Tetrahydroisoquinolines	155.6784685
Lophocerine|C09571	272.1621792	-1	[M+Na]+	GEHUGSUAESFIIV-UHFFFAOYSA-N	C15H23NO2	CC(C)CC1C2=CC(=C(C=C2CCN1C)OC)O	Tetrahydroisoquinolines	163.7495721
Lophocerine|C09571	267.2067792	-1	[M+NH4]+	GEHUGSUAESFIIV-UHFFFAOYSA-N	C15H23NO2	CC(C)CC1C2=CC(=C(C=C2CCN1C)OC)O	Tetrahydroisoquinolines	162.7672243
Ursiniolide A|C09572	405.1908035	-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	198.6493178
Ursiniolide A|C09572	387.1802035	-1	[M+H-H2O]+	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	196.2070367
Ursiniolide A|C09572	427.1728035	-1	[M+Na]+	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	201.5389341
Ursiniolide A|C09572	422.2174035	-1	[M+NH4]+	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	200.8963103
Lophophorine|C09573	236.1281435	-1	[M+H]+	PNFBXEKHLUDPIM-QMMMGPOBSA-N	C13H17NO3	C[C@H]1C2=C3C(=C(C=C2CCN1C)OC)OCO3	Tetrahydroisoquinolines	153.3251546
Lophophorine|C09573	218.1175435	-1	[M+H-H2O]+	PNFBXEKHLUDPIM-QMMMGPOBSA-N	C13H17NO3	C[C@H]1C2=C3C(=C(C=C2CCN1C)OC)OCO3	Tetrahydroisoquinolines	149.3947602
Lophophorine|C09573	258.1101435	-1	[M+Na]+	PNFBXEKHLUDPIM-QMMMGPOBSA-N	C13H17NO3	C[C@H]1C2=C3C(=C(C=C2CCN1C)OC)OCO3	Tetrahydroisoquinolines	158.0322315
Lophophorine|C09573	253.1547435	-1	[M+NH4]+	PNFBXEKHLUDPIM-QMMMGPOBSA-N	C13H17NO3	C[C@H]1C2=C3C(=C(C=C2CCN1C)OC)OCO3	Tetrahydroisoquinolines	156.9798235
Vermeerin|C09574	265.1434593	-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	161.7952131
Vermeerin|C09574	247.1328593	-1	[M+H-H2O]+	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	158.1853092
Vermeerin|C09574	287.1254593	-1	[M+Na]+	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	166.1106621
Vermeerin|C09574	282.1700593	-1	[M+NH4]+	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	165.1465749
(+)-Luguine|C09575	336.0866726	-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	178.6619411
(+)-Luguine|C09575	318.0760726	-1	[M+H-H2O]+	PKAFVNJHLLUZFP-CYBMUJFWSA-N	C19H13NO5	C1[C@H](C2=C3C=CC4=C(C3=CN=C2C5=CC6=C(C=C51)OCO6)OCO4)O	Phenanthridines and derivatives	175.3724758
(+)-Luguine|C09575	358.0686726	-1	[M+Na]+	PKAFVNJHLLUZFP-CYBMUJFWSA-N	C19H13NO5	C1[C@H](C2=C3C=CC4=C(C3=CN=C2C5=CC6=C(C=C51)OCO6)OCO4)O	Phenanthridines and derivatives	182.5837113
(+)-Luguine|C09575	353.1132726	-1	[M+NH4]+	PKAFVNJHLLUZFP-CYBMUJFWSA-N	C19H13NO5	C1[C@H](C2=C3C=CC4=C(C3=CN=C2C5=CC6=C(C=C51)OCO6)OCO4)O	Phenanthridines and derivatives	181.7086076
Vernodalin|C09576	361.1282031	-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	183.1944536
Vernodalin|C09576	343.1176031	-1	[M+H-H2O]+	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	180.3714457
Vernodalin|C09576	383.1102031	-1	[M+Na]+	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	186.5476077
Vernodalin|C09576	378.1548031	-1	[M+NH4]+	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	185.8006088
Vernodalol|C09577	393.1544179	-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	190.8067855
Vernodalol|C09577	375.1438179	-1	[M+H-H2O]+	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	188.2742213
Vernodalol|C09577	415.1364179	-1	[M+Na]+	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	193.806161
Vernodalol|C09577	410.1810179	-1	[M+NH4]+	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	193.1388384
Vernoflexin|C09578	329.1747594	-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	180.24087
Vernoflexin|C09578	311.1641594	-1	[M+H-H2O]+	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	177.3452431
Vernoflexin|C09578	351.1567594	-1	[M+Na]+	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	183.6837392
Vernoflexin|C09578	346.2013594	-1	[M+NH4]+	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	182.9164156
Vernoflexuoside|C09579	409.1857181	-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	198.3629281
Vernoflexuoside|C09579	391.1751181	-1	[M+H-H2O]+	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	196.0478523
Vernoflexuoside|C09579	431.1677181	-1	[M+Na]+	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	201.0964174
Vernoflexuoside|C09579	426.2123181	-1	[M+NH4]+	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	200.4890705
Macoline|C09580	610.3037624	-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	245.5029888
Macoline|C09580	592.2931624	-1	[M+H-H2O]+	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	244.3708449
Macoline|C09580	632.2857624	-1	[M+Na]+	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	246.8111899
Macoline|C09580	627.3303624	-1	[M+NH4]+	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	246.5233386
Magnoflorine|C09581	343.1778334	-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	180.5809745
Magnoflorine|C09581	325.1672334	-1	[M+H-H2O]+	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	177.6565215
Magnoflorine|C09581	365.1598334	-1	[M+Na]+	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	184.0602593
Magnoflorine|C09581	360.2044334	-1	[M+NH4]+	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	183.2846076
Vernolepin|C09582	277.1070737	-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	163.0039379
Vernolepin|C09582	259.0964737	-1	[M+H-H2O]+	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	159.3997832
Vernolepin|C09582	299.0890737	-1	[M+Na]+	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	167.3111366
Vernolepin|C09582	294.1336737	-1	[M+NH4]+	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	166.3490268
Vernolide|C09583	363.1438532	-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	184.0034952
Vernolide|C09583	345.1332532	-1	[M+H-H2O]+	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	181.1972436
Vernolide|C09583	385.1258532	-1	[M+Na]+	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	187.3358851
Vernolide|C09583	380.1704532	-1	[M+NH4]+	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	186.5935967
Vernomenin|C09584	277.1070737	-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	163.4887192
Vernomenin|C09584	259.0964737	-1	[M+H-H2O]+	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	159.9036375
Vernomenin|C09584	299.0890737	-1	[M+Na]+	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	167.7725987
Vernomenin|C09584	294.1336737	-1	[M+NH4]+	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	166.8157493
Vernomygdin|C09585	365.1595033	-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	184.7804148
Vernomygdin|C09585	347.1489033	-1	[M+H-H2O]+	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	182.0277288
Vernomygdin|C09585	387.1415033	-1	[M+Na]+	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	188.0477431
Vernomygdin|C09585	382.1861033	-1	[M+NH4]+	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	187.3200901
Viguiestenin|C09586	393.1908035	-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	193.5499298
Viguiestenin|C09586	375.1802035	-1	[M+H-H2O]+	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	191.1345488
Viguiestenin|C09586	415.1728035	-1	[M+Na]+	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	196.4068453
Viguiestenin|C09586	410.2174035	-1	[M+NH4]+	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	195.7715811
Viscidulin B|C09587	307.154024	-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	171.2547033
Viscidulin B|C09587	289.143424	-1	[M+H-H2O]+	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	168.1515207
Viscidulin B|C09587	329.136024	-1	[M+Na]+	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	174.9505747
Viscidulin B|C09587	324.180624	-1	[M+NH4]+	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	174.1262536
Mecambrine|C09588	296.1281435	-1	[M+H]+	NMVDXQMYKKNYFO-ZDUSSCGKSA-N	C18H17NO3	CN1CCC2=CC3=C(C4=C2[C@@H]1CC45C=CC(=O)C=C5)OCO3	Proaporphines	169.5242173
Mecambrine|C09588	278.1175435	-1	[M+H-H2O]+	NMVDXQMYKKNYFO-ZDUSSCGKSA-N	C18H17NO3	CN1CCC2=CC3=C(C4=C2[C@@H]1CC45C=CC(=O)C=C5)OCO3	Proaporphines	166.0199605
Mecambrine|C09588	318.1101435	-1	[M+Na]+	NMVDXQMYKKNYFO-ZDUSSCGKSA-N	C18H17NO3	CN1CCC2=CC3=C(C4=C2[C@@H]1CC45C=CC(=O)C=C5)OCO3	Proaporphines	173.7096794
Mecambrine|C09588	313.1547435	-1	[M+NH4]+	NMVDXQMYKKNYFO-ZDUSSCGKSA-N	C18H17NO3	CN1CCC2=CC3=C(C4=C2[C@@H]1CC45C=CC(=O)C=C5)OCO3	Proaporphines	172.774991
(+)-Mecambroline|C09589	296.1281435	-1	[M+H]+	DYAAXURJUVSJEZ-AWEZNQCLSA-N	C18H17NO3	CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=C4C=C(C=C5)O)OCO3	Aporphines	169.2864913
(+)-Mecambroline|C09589	278.1175435	-1	[M+H-H2O]+	DYAAXURJUVSJEZ-AWEZNQCLSA-N	C18H17NO3	CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=C4C=C(C=C5)O)OCO3	Aporphines	165.7458797
(+)-Mecambroline|C09589	318.1101435	-1	[M+Na]+	DYAAXURJUVSJEZ-AWEZNQCLSA-N	C18H17NO3	CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=C4C=C(C=C5)O)OCO3	Aporphines	173.5160939
(+)-Mecambroline|C09589	313.1547435	-1	[M+NH4]+	DYAAXURJUVSJEZ-AWEZNQCLSA-N	C18H17NO3	CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=C4C=C(C=C5)O)OCO3	Aporphines	172.5714778
Thalmidine|C09590	623.3115874	-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	246.5633561
Thalmidine|C09590	605.3009874	-1	[M+H-H2O]+	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	245.3132985
Thalmidine|C09590	645.2935874	-1	[M+Na]+	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	248.0166993
Thalmidine|C09590	640.3381874	-1	[M+NH4]+	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	247.6960129
Narceine|C09591	446.180967	-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	204.2095288
Narceine|C09591	428.170367	-1	[M+H-H2O]+	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	201.8212878
Narceine|C09591	468.162967	-1	[M+Na]+	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	207.0336894
Narceine|C09591	463.207567	-1	[M+NH4]+	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	206.4057693
alpha-Narcotine|C09592	414.1547523	-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	197.592735
alpha-Narcotine|C09592	396.1441523	-1	[M+H-H2O]+	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	194.936574
alpha-Narcotine|C09592	436.1367523	-1	[M+Na]+	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	200.7421797
alpha-Narcotine|C09592	431.1813523	-1	[M+NH4]+	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	200.0411027
Narcotoline|C09593	400.1391022	-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	194.0910806
Narcotoline|C09593	382.1285022	-1	[M+H-H2O]+	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	191.3356616
Narcotoline|C09593	422.1211022	-1	[M+Na]+	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	197.3610202
Narcotoline|C09593	417.1657022	-1	[M+NH4]+	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	196.6328455
Neopine|C09594	300.1594437	-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	173.4632758
Neopine|C09594	282.1488437	-1	[M+H-H2O]+	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	170.1844874
Neopine|C09594	322.1414437	-1	[M+Na]+	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	177.3737581
Neopine|C09594	317.1860437	-1	[M+NH4]+	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	176.5010339
Nitidine|C09595	349.1308832	-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	182.2593732
Nitidine|C09595	331.1202832	-1	[M+H-H2O]+	KKMPSGJPCCJYRV-UHFFFAOYSA-N	C21H18NO4	C[N+]1=CC2=CC(=C(C=C2C3=C1C4=CC5=C(C=C4C=C3)OCO5)OC)OC	Phenanthridines and derivatives	179.0721658
Nitidine|C09595	371.1128832	-1	[M+Na]+	KKMPSGJPCCJYRV-UHFFFAOYSA-N	C21H18NO4	C[N+]1=CC2=CC(=C(C=C2C3=C1C4=CC5=C(C=C4C=C3)OCO5)OC)OC	Phenanthridines and derivatives	186.0575071
Nitidine|C09595	366.1574832	-1	[M+NH4]+	KKMPSGJPCCJYRV-UHFFFAOYSA-N	C21H18NO4	C[N+]1=CC2=CC(=C(C=C2C3=C1C4=CC5=C(C=C4C=C3)OCO5)OC)OC	Phenanthridines and derivatives	185.210159
Obaberine|C09596	623.3115874	-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	248.5114762
Obaberine|C09596	605.3009874	-1	[M+H-H2O]+	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	247.293363
Obaberine|C09596	645.2935874	-1	[M+Na]+	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	249.925973
Obaberine|C09596	640.3381874	-1	[M+NH4]+	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	249.6140295
Ochotensine|C09597	352.1543583	-1	[M+H]+	MDAWGFZRYVVBAS-NRFANRHFSA-N	C21H21NO4	CN1CCC2=CC(=C(C=C2[C@@]13CC4=C(C3=C)C=CC5=C4OCO5)OC)O	Tetrahydroisoquinolines	182.960731
Ochotensine|C09597	334.1437583	-1	[M+H-H2O]+	MDAWGFZRYVVBAS-NRFANRHFSA-N	C21H21NO4	CN1CCC2=CC(=C(C=C2[C@@]13CC4=C(C3=C)C=CC5=C4OCO5)OC)O	Tetrahydroisoquinolines	179.8450341
Ochotensine|C09597	374.1363583	-1	[M+Na]+	MDAWGFZRYVVBAS-NRFANRHFSA-N	C21H21NO4	CN1CCC2=CC(=C(C=C2[C@@]13CC4=C(C3=C)C=CC5=C4OCO5)OC)O	Tetrahydroisoquinolines	186.6720186
Ochotensine|C09597	369.1809583	-1	[M+NH4]+	MDAWGFZRYVVBAS-NRFANRHFSA-N	C21H21NO4	CN1CCC2=CC(=C(C=C2[C@@]13CC4=C(C3=C)C=CC5=C4OCO5)OC)O	Tetrahydroisoquinolines	185.8442051
Oxyacanthine|C09598	609.2959373	-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	245.0087235
Oxyacanthine|C09598	591.2853373	-1	[M+H-H2O]+	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	243.7406065
Oxyacanthine|C09598	631.2779373	-1	[M+Na]+	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	246.4805513
Oxyacanthine|C09598	626.3225373	-1	[M+NH4]+	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	246.1560395
Parfumine|C09599	354.1336229	-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	182.9199765
Parfumine|C09599	336.1230229	-1	[M+H-H2O]+	AHNUBWYOIHCGFN-FQEVSTJZSA-N	C20H19NO5	CN1CCC2=CC(=C(C=C2[C@]13CC4=C(C3=O)C5=C(C=C4)OCO5)O)OC	Indanones	179.8531278
Parfumine|C09599	376.1156229	-1	[M+Na]+	AHNUBWYOIHCGFN-FQEVSTJZSA-N	C20H19NO5	CN1CCC2=CC(=C(C=C2[C@]13CC4=C(C3=O)C5=C(C=C4)OCO5)O)OC	Indanones	186.5705094
Parfumine|C09599	371.1602229	-1	[M+NH4]+	AHNUBWYOIHCGFN-FQEVSTJZSA-N	C20H19NO5	CN1CCC2=CC(=C(C=C2[C@]13CC4=C(C3=O)C5=C(C=C4)OCO5)O)OC	Indanones	185.7564998
Vulgarin|C09600	265.1434593	-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	160.7311608
Vulgarin|C09600	247.1328593	-1	[M+H-H2O]+	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	157.1224879
Vulgarin|C09600	287.1254593	-1	[M+Na]+	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	165.0451029
Vulgarin|C09600	282.1700593	-1	[M+NH4]+	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	164.0813558
Xanthatin|C09601	247.1328946	-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	158.7214649
Xanthatin|C09601	229.1222946	-1	[M+H-H2O]+	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	154.9160219
Xanthatin|C09601	269.1148946	-1	[M+Na]+	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	163.2761568
Xanthatin|C09601	264.1594946	-1	[M+NH4]+	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	162.258086
Xanthinin|C09602	307.154024	-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	173.7327587
Xanthinin|C09602	289.143424	-1	[M+H-H2O]+	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	170.5049844
Xanthinin|C09602	329.136024	-1	[M+Na]+	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	177.5810889
Xanthinin|C09602	324.180624	-1	[M+NH4]+	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	176.7223633
(-)-Pellotine|C09604	238.1437936	-1	[M+H]+	NKHMWHLJHODBEP-MRVPVSSYSA-N	C13H19NO3	C[C@@H]1C2=C(C(=C(C=C2CCN1C)OC)OC)O	Tetrahydroisoquinolines	154.8372884
(-)-Pellotine|C09604	220.1331936	-1	[M+H-H2O]+	NKHMWHLJHODBEP-MRVPVSSYSA-N	C13H19NO3	C[C@@H]1C2=C(C(=C(C=C2CCN1C)OC)OC)O	Tetrahydroisoquinolines	151.0348708
(-)-Pellotine|C09604	260.1257936	-1	[M+Na]+	NKHMWHLJHODBEP-MRVPVSSYSA-N	C13H19NO3	C[C@@H]1C2=C(C(=C(C=C2CCN1C)OC)OC)O	Tetrahydroisoquinolines	159.3879782
(-)-Pellotine|C09604	255.1703936	-1	[M+NH4]+	NKHMWHLJHODBEP-MRVPVSSYSA-N	C13H19NO3	C[C@@H]1C2=C(C(=C(C=C2CCN1C)OC)OC)O	Tetrahydroisoquinolines	158.3708402
Xerantholide|C09605	247.1328946	-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	157.3946953
Xerantholide|C09605	229.1222946	-1	[M+H-H2O]+	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	153.6868673
Xerantholide|C09605	269.1148946	-1	[M+Na]+	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	161.8297907
Xerantholide|C09605	264.1594946	-1	[M+NH4]+	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	160.8387227
Zaluzanin C|C09606	247.1328946	-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	158.5435833
Zaluzanin C|C09606	229.1222946	-1	[M+H-H2O]+	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	154.8136344
Zaluzanin C|C09606	269.1148946	-1	[M+Na]+	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	163.0054554
Zaluzanin C|C09606	264.1594946	-1	[M+NH4]+	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	162.0083729
Zexbrevin B|C09607	365.1595033	-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	185.2064603
Zexbrevin B|C09607	347.1489033	-1	[M+H-H2O]+	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	182.4713924
Zexbrevin B|C09607	387.1415033	-1	[M+Na]+	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	188.4524611
Zexbrevin B|C09607	382.1861033	-1	[M+NH4]+	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	187.7295987
Phaeantharine|C09608	633.2959373	-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	255.7287621
Phaeantharine|C09608	615.2853373	-1	[M+H-H2O]+	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	254.5894677
Phaeantharine|C09608	655.2779373	-1	[M+Na]+	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	257.0473406
Phaeantharine|C09608	650.3225373	-1	[M+NH4]+	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	256.7569912
Pilocereine|C09609	744.4946373	-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	280.757583
Pilocereine|C09609	726.4840373	-1	[M+H-H2O]+	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	280.1577882
Pilocereine|C09609	766.4766373	-1	[M+Na]+	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	281.4381195
Pilocereine|C09609	761.5212373	-1	[M+NH4]+	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	281.2896356
Polycarpine|C09610	386.1598376	-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	192.4945777
Polycarpine|C09610	368.1492376	-1	[M+H-H2O]+	YYHGQOLZRYICRS-SXGWCWSVSA-N	C21H23NO6	COC1=C(C(=C(C=C1)/C=C\2/C3=CC(=C(C=C3CCN2C=O)OC)OC)O)OC	Tetrahydroisoquinolines	189.6038725
Polycarpine|C09610	408.1418376	-1	[M+Na]+	YYHGQOLZRYICRS-SXGWCWSVSA-N	C21H23NO6	COC1=C(C(=C(C=C1)/C=C\2/C3=CC(=C(C=C3CCN2C=O)OC)OC)O)OC	Tetrahydroisoquinolines	195.9303327
Polycarpine|C09610	403.1864376	-1	[M+NH4]+	YYHGQOLZRYICRS-SXGWCWSVSA-N	C21H23NO6	COC1=C(C(=C(C=C1)/C=C\2/C3=CC(=C(C=C3CCN2C=O)OC)OC)O)OC	Tetrahydroisoquinolines	195.1647147
(+)-Pronuciferine|C09611	312.1594437	-1	[M+H]+	WUYQEGNOQLRQAQ-CQSZACIVSA-N	C19H21NO3	CN1CCC2=CC(=C(C3=C2[C@H]1CC34C=CC(=O)C=C4)OC)OC	Proaporphines	174.5670121
(+)-Pronuciferine|C09611	294.1488437	-1	[M+H-H2O]+	WUYQEGNOQLRQAQ-CQSZACIVSA-N	C19H21NO3	CN1CCC2=CC(=C(C3=C2[C@H]1CC34C=CC(=O)C=C4)OC)OC	Proaporphines	171.2330213
(+)-Pronuciferine|C09611	334.1414437	-1	[M+Na]+	WUYQEGNOQLRQAQ-CQSZACIVSA-N	C19H21NO3	CN1CCC2=CC(=C(C3=C2[C@H]1CC34C=CC(=O)C=C4)OC)OC	Proaporphines	178.5451486
(+)-Pronuciferine|C09611	329.1860437	-1	[M+NH4]+	WUYQEGNOQLRQAQ-CQSZACIVSA-N	C19H21NO3	CN1CCC2=CC(=C(C3=C2[C@H]1CC34C=CC(=O)C=C4)OC)OC	Proaporphines	177.6571463
Psychotrine|C09612	465.2748079	-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	213.7532191
Psychotrine|C09612	447.2642079	-1	[M+H-H2O]+	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	211.6493239
Psychotrine|C09612	487.2568079	-1	[M+Na]+	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	216.23513
Psychotrine|C09612	482.3014079	-1	[M+NH4]+	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	215.6838965
Pukateine|C09613	296.1281435	-1	[M+H]+	IKMXUUHNYQWZBC-GFCCVEGCSA-N	C18H17NO3	CN1CCC2=CC3=C(C4=C2[C@H]1CC5=C4C(=CC=C5)O)OCO3	Aporphines	168.6858977
Pukateine|C09613	278.1175435	-1	[M+H-H2O]+	IKMXUUHNYQWZBC-GFCCVEGCSA-N	C18H17NO3	CN1CCC2=CC3=C(C4=C2[C@H]1CC5=C4C(=CC=C5)O)OCO3	Aporphines	165.1251394
Pukateine|C09613	318.1101435	-1	[M+Na]+	IKMXUUHNYQWZBC-GFCCVEGCSA-N	C18H17NO3	CN1CCC2=CC3=C(C4=C2[C@H]1CC5=C4C(=CC=C5)O)OCO3	Aporphines	172.940121
Pukateine|C09613	313.1547435	-1	[M+NH4]+	IKMXUUHNYQWZBC-GFCCVEGCSA-N	C18H17NO3	CN1CCC2=CC3=C(C4=C2[C@H]1CC5=C4C(=CC=C5)O)OCO3	Aporphines	171.989952
Butin|C09614	273.0757736	-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	163.1380186
Butin|C09614	255.0651736	-1	[M+H-H2O]+	MJBPUQUGJNAPAZ-AWEZNQCLSA-N	C15H12O5	C1[C@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC(=C(C=C3)O)O	Flavanones	159.2824708
Butin|C09614	295.0577736	-1	[M+Na]+	MJBPUQUGJNAPAZ-AWEZNQCLSA-N	C15H12O5	C1[C@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC(=C(C=C3)O)O	Flavanones	167.7515002
Butin|C09614	290.1023736	-1	[M+NH4]+	MJBPUQUGJNAPAZ-AWEZNQCLSA-N	C15H12O5	C1[C@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC(=C(C=C3)O)O	Flavanones	166.7204026
Butrin|C09616	597.1814206	-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	230.70988
Butrin|C09616	579.1708206	-1	[M+H-H2O]+	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	229.5297983
Butrin|C09616	619.1634206	-1	[M+Na]+	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	232.0633362
Butrin|C09616	614.2080206	-1	[M+NH4]+	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	231.7665542
Catechin 7-O-beta-D-xyloside|C09617	423.1285971	-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	199.5566996
Catechin 7-O-beta-D-xyloside|C09617	405.1179971	-1	[M+H-H2O]+	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	197.0409069
Catechin 7-O-beta-D-xyloside|C09617	445.1105971	-1	[M+Na]+	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	202.5334342
Catechin 7-O-beta-D-xyloside|C09617	440.1551971	-1	[M+NH4]+	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	201.8714216
Davidigenin|C09618	259.096509	-1	[M+H]+	UDGKKUWYNITJRX-UHFFFAOYSA-N	C15H14O4	C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2)O)O)O	2'-Hydroxy-dihydrochalcones	160.5948203
Davidigenin|C09618	241.085909	-1	[M+H-H2O]+	UDGKKUWYNITJRX-UHFFFAOYSA-N	C15H14O4	C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2)O)O)O	2'-Hydroxy-dihydrochalcones	156.6721177
Davidigenin|C09618	281.078509	-1	[M+Na]+	UDGKKUWYNITJRX-UHFFFAOYSA-N	C15H14O4	C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2)O)O)O	2'-Hydroxy-dihydrochalcones	165.290851
Davidigenin|C09618	276.123109	-1	[M+NH4]+	UDGKKUWYNITJRX-UHFFFAOYSA-N	C15H14O4	C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2)O)O)O	2'-Hydroxy-dihydrochalcones	164.2410905
Rhoeadine|C09619	384.1441876	-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	191.0627898
Rhoeadine|C09619	366.1335876	-1	[M+H-H2O]+	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	188.1425544
Rhoeadine|C09619	406.1261876	-1	[M+Na]+	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	194.5342364
Rhoeadine|C09619	401.1707876	-1	[M+NH4]+	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	193.760607
(-)-alpha-Bisabolol|C09621	223.2056657	-1	[M+H]+	RGZSQWQPBWRIAQ-CABCVRRESA-N	C15H26O	CC1=CC[C@H](CC1)[C@](C)(CCC=C(C)C)O	Sesquiterpenoids	155.7870945
(-)-alpha-Bisabolol|C09621	205.1950657	-1	[M+H-H2O]+	RGZSQWQPBWRIAQ-CABCVRRESA-N	C15H26O	CC1=CC[C@H](CC1)[C@](C)(CCC=C(C)C)O	Sesquiterpenoids	152.0272174
(-)-alpha-Bisabolol|C09621	245.1876657	-1	[M+Na]+	RGZSQWQPBWRIAQ-CABCVRRESA-N	C15H26O	CC1=CC[C@H](CC1)[C@](C)(CCC=C(C)C)O	Sesquiterpenoids	160.2899563
(-)-alpha-Bisabolol|C09621	240.2322657	-1	[M+NH4]+	RGZSQWQPBWRIAQ-CABCVRRESA-N	C15H26O	CC1=CC[C@H](CC1)[C@](C)(CCC=C(C)C)O	Sesquiterpenoids	159.2832069
Botrydial|C09622	311.1853241	-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	171.8900927
Botrydial|C09622	293.1747241	-1	[M+H-H2O]+	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	168.9117666
Botrydial|C09622	333.1673241	-1	[M+Na]+	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	175.4356468
Botrydial|C09622	328.2119241	-1	[M+NH4]+	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	174.64501
Buddledin A|C09623	277.1798448	-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	165.1977333
Buddledin A|C09623	259.1692448	-1	[M+H-H2O]+	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	161.8244866
Buddledin A|C09623	299.1618448	-1	[M+Na]+	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	169.2248929
Buddledin A|C09623	294.2064448	-1	[M+NH4]+	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	168.3257362
Rodiasine|C09624	623.3115874	-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	244.6321376
Rodiasine|C09624	605.3009874	-1	[M+H-H2O]+	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	243.1633543
Rodiasine|C09624	645.2935874	-1	[M+Na]+	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	246.3527979
Rodiasine|C09624	640.3381874	-1	[M+NH4]+	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	245.9718197
beta-Cadinene|C09625	205.195101	-1	[M+H]+	USDOQCCMRDNVAH-KKUMJFAQSA-N	C15H24	CC1=CC[C@@H]2[C@@H](C1)[C@@H](CC=C2C)C(C)C	Sesquiterpenoids	146.8203934
beta-Cadinene|C09625	187.184501	-1	[M+H-H2O]+	USDOQCCMRDNVAH-KKUMJFAQSA-N	C15H24	CC1=CC[C@@H]2[C@@H](C1)[C@@H](CC=C2C)C(C)C	Sesquiterpenoids	142.8078507
beta-Cadinene|C09625	227.177101	-1	[M+Na]+	USDOQCCMRDNVAH-KKUMJFAQSA-N	C15H24	CC1=CC[C@@H]2[C@@H](C1)[C@@H](CC=C2C)C(C)C	Sesquiterpenoids	151.6309956
beta-Cadinene|C09625	222.221701	-1	[M+NH4]+	USDOQCCMRDNVAH-KKUMJFAQSA-N	C15H24	CC1=CC[C@@H]2[C@@H](C1)[C@@H](CC=C2C)C(C)C	Sesquiterpenoids	150.5549403
Canellal|C09626	249.1485447	-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	158.1769868
Canellal|C09626	231.1379447	-1	[M+H-H2O]+	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	154.4968886
Canellal|C09626	271.1305447	-1	[M+Na]+	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	162.5792207
Canellal|C09626	266.1751447	-1	[M+NH4]+	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	161.5954654
Capsidiol|C09627	237.1849302	-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	157.3958026
Capsidiol|C09627	219.1743302	-1	[M+H-H2O]+	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	153.6818336
Capsidiol|C09627	259.1669302	-1	[M+Na]+	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	161.8396911
Capsidiol|C09627	254.2115302	-1	[M+NH4]+	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	160.8465169
Carotol|C09628	223.2056657	-1	[M+H]+	XZYQCFABZDVOPN-ILXRZTDVSA-N	C15H26O	CC1=CC[C@]2(CC[C@@H]([C@]2(CC1)O)C(C)C)C	Sesquiterpenoids	153.3114667
Carotol|C09628	205.1950657	-1	[M+H-H2O]+	XZYQCFABZDVOPN-ILXRZTDVSA-N	C15H26O	CC1=CC[C@]2(CC[C@@H]([C@]2(CC1)O)C(C)C)C	Sesquiterpenoids	149.5220306
Carotol|C09628	245.1876657	-1	[M+Na]+	XZYQCFABZDVOPN-ILXRZTDVSA-N	C15H26O	CC1=CC[C@]2(CC[C@@H]([C@]2(CC1)O)C(C)C)C	Sesquiterpenoids	157.8498546
Carotol|C09628	240.2322657	-1	[M+NH4]+	XZYQCFABZDVOPN-ILXRZTDVSA-N	C15H26O	CC1=CC[C@]2(CC[C@@H]([C@]2(CC1)O)C(C)C)C	Sesquiterpenoids	156.8351502
beta-Caryophyllene|C09629	205.195101	-1	[M+H]+	NPNUFJAVOOONJE-GFUGXAQUSA-N	C15H24	C/C/1=C\CCC(=C)[C@H]2CC([C@@H]2CC1)(C)C	Sesquiterpenoids	147.2565774
beta-Caryophyllene|C09629	187.184501	-1	[M+H-H2O]+	NPNUFJAVOOONJE-GFUGXAQUSA-N	C15H24	C/C/1=C\CCC(=C)[C@H]2CC([C@@H]2CC1)(C)C	Sesquiterpenoids	143.2439483
beta-Caryophyllene|C09629	227.177101	-1	[M+Na]+	NPNUFJAVOOONJE-GFUGXAQUSA-N	C15H24	C/C/1=C\CCC(=C)[C@H]2CC([C@@H]2CC1)(C)C	Sesquiterpenoids	152.0681525
beta-Caryophyllene|C09629	222.221701	-1	[M+NH4]+	NPNUFJAVOOONJE-GFUGXAQUSA-N	C15H24	C/C/1=C\CCC(=C)[C@H]2CC([C@@H]2CC1)(C)C	Sesquiterpenoids	150.9917946
alpha-Cedrene|C09630	205.195101	-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	147.0757823
alpha-Cedrene|C09630	187.184501	-1	[M+H-H2O]+	IRAQOCYXUMOFCW-YKURLNKLSA-N	C15H24	C[C@@H]1CC[C@@H]2[C@]13CC=C(C(C3)C2(C)C)C	Cedrane and isocedrane sesquiterpenoids	143.1439518
alpha-Cedrene|C09630	227.177101	-1	[M+Na]+	IRAQOCYXUMOFCW-YKURLNKLSA-N	C15H24	C[C@@H]1CC[C@@H]2[C@]13CC=C(C(C3)C2(C)C)C	Cedrane and isocedrane sesquiterpenoids	151.7885251
alpha-Cedrene|C09630	222.221701	-1	[M+NH4]+	IRAQOCYXUMOFCW-YKURLNKLSA-N	C15H24	C[C@@H]1CC[C@@H]2[C@]13CC=C(C(C3)C2(C)C)C	Cedrane and isocedrane sesquiterpenoids	150.7344662
alpha-Cedrol|C09631	223.2056657	-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	152.6971594
alpha-Cedrol|C09631	205.1950657	-1	[M+H-H2O]+	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	148.9975448
alpha-Cedrol|C09631	245.1876657	-1	[M+Na]+	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	157.1258192
alpha-Cedrol|C09631	240.2322657	-1	[M+NH4]+	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	156.1358588
Centarol|C09632	239.2005803	-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	156.9644025
Centarol|C09632	221.1899803	-1	[M+H-H2O]+	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	153.2953214
Centarol|C09632	261.1825803	-1	[M+Na]+	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	161.3545061
Centarol|C09632	256.2271803	-1	[M+NH4]+	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	160.3733594
Chamazulene|C09633	185.1325006	-1	[M+H]+	GXGJIOMUZAGVEH-UHFFFAOYSA-N	C14H16	CCC1=CC2=C(C=CC2=C(C=C1)C)C	Guaianes	136.609775
Chamazulene|C09633	167.1219006	-1	[M+H-H2O]+	GXGJIOMUZAGVEH-UHFFFAOYSA-N	C14H16	CCC1=CC2=C(C=CC2=C(C=C1)C)C	Guaianes	132.1744305
Chamazulene|C09633	207.1145006	-1	[M+Na]+	GXGJIOMUZAGVEH-UHFFFAOYSA-N	C14H16	CCC1=CC2=C(C=CC2=C(C=C1)C)C	Guaianes	141.9373763
Chamazulene|C09633	202.1591006	-1	[M+NH4]+	GXGJIOMUZAGVEH-UHFFFAOYSA-N	C14H16	CCC1=CC2=C(C=CC2=C(C=C1)C)C	Guaianes	140.7446911
Rugosinone|C09634	354.0972373	-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	182.2969047
Rugosinone|C09634	336.0866373	-1	[M+H-H2O]+	MMPVUYPJIFYAEK-UHFFFAOYSA-N	C19H15NO6	COC1=C(C(=C(C=C1)C(=O)C2=NC=CC3=CC4=C(C=C32)OCO4)O)OC	Benzylisoquinolines	179.0491234
Rugosinone|C09634	376.0792373	-1	[M+Na]+	MMPVUYPJIFYAEK-UHFFFAOYSA-N	C19H15NO6	COC1=C(C(=C(C=C1)C(=O)C2=NC=CC3=CC4=C(C=C32)OCO4)O)OC	Benzylisoquinolines	186.16679
Rugosinone|C09634	371.1238373	-1	[M+NH4]+	MMPVUYPJIFYAEK-UHFFFAOYSA-N	C19H15NO6	COC1=C(C(=C(C=C1)C(=O)C2=NC=CC3=CC4=C(C=C32)OCO4)O)OC	Benzylisoquinolines	185.3034771
alpha-Chamigrene|C09635	205.195101	-1	[M+H]+	SIBCECUUMHIAAM-OAHLLOKOSA-N	C15H24	CC1=CC[C@@]2(CC1)C(=CCCC2(C)C)C	Chamigranes	147.4113412
alpha-Chamigrene|C09635	187.184501	-1	[M+H-H2O]+	SIBCECUUMHIAAM-OAHLLOKOSA-N	C15H24	CC1=CC[C@@]2(CC1)C(=CCCC2(C)C)C	Chamigranes	143.3770813
alpha-Chamigrene|C09635	227.177101	-1	[M+Na]+	SIBCECUUMHIAAM-OAHLLOKOSA-N	C15H24	CC1=CC[C@@]2(CC1)C(=CCCC2(C)C)C	Chamigranes	152.2508504
alpha-Chamigrene|C09635	222.221701	-1	[M+NH4]+	SIBCECUUMHIAAM-OAHLLOKOSA-N	C15H24	CC1=CC[C@@]2(CC1)C(=CCCC2(C)C)C	Chamigranes	151.1680483
Diffutin|C09636	465.1755473	-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	210.7816421
Diffutin|C09636	447.1649473	-1	[M+H-H2O]+	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	208.6028411
Diffutin|C09636	487.1575473	-1	[M+Na]+	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	213.3487442
Diffutin|C09636	482.2021473	-1	[M+NH4]+	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	212.7789054
beta-Chamigrene|C09637	205.195101	-1	[M+H]+	WLNGPDPILFYWKF-OAHLLOKOSA-N	C15H24	CC1=CC[C@@]2(CC1)C(=C)CCCC2(C)C	Chamigranes	148.8769197
beta-Chamigrene|C09637	187.184501	-1	[M+H-H2O]+	WLNGPDPILFYWKF-OAHLLOKOSA-N	C15H24	CC1=CC[C@@]2(CC1)C(=C)CCCC2(C)C	Chamigranes	144.877027
beta-Chamigrene|C09637	227.177101	-1	[M+Na]+	WLNGPDPILFYWKF-OAHLLOKOSA-N	C15H24	CC1=CC[C@@]2(CC1)C(=C)CCCC2(C)C	Chamigranes	153.6744158
beta-Chamigrene|C09637	222.221701	-1	[M+NH4]+	WLNGPDPILFYWKF-OAHLLOKOSA-N	C15H24	CC1=CC[C@@]2(CC1)C(=C)CCCC2(C)C	Chamigranes	152.6010905
Cinnamodial|C09638	309.1696741	-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	172.3743978
Cinnamodial|C09638	291.1590741	-1	[M+H-H2O]+	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	169.3110408
Cinnamodial|C09638	331.1516741	-1	[M+Na]+	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	176.023577
Cinnamodial|C09638	326.1962741	-1	[M+NH4]+	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	175.2095967
alpha-Copaene|C09639	205.195101	-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	147.0944007
alpha-Copaene|C09639	187.184501	-1	[M+H-H2O]+	VLXDPFLIRFYIME-LUGNKYPNSA-N	C15H24	CC1=CCC2[C@H]3[C@@H]1[C@@]2(CC[C@H]3C(C)C)C	Sesquiterpenoids	143.2056294
alpha-Copaene|C09639	227.177101	-1	[M+Na]+	VLXDPFLIRFYIME-LUGNKYPNSA-N	C15H24	CC1=CCC2[C@H]3[C@@H]1[C@@]2(CC[C@H]3C(C)C)C	Sesquiterpenoids	151.7536699
alpha-Copaene|C09639	222.221701	-1	[M+NH4]+	VLXDPFLIRFYIME-LUGNKYPNSA-N	C15H24	CC1=CCC2[C@H]3[C@@H]1[C@@]2(CC[C@H]3C(C)C)C	Sesquiterpenoids	150.7117532
(-)-Salsoline|C09640	194.1175788	-1	[M+H]+	YTPRLBGPGZHUPD-ZETCQYMHSA-N	C11H15NO2	C[C@H]1C2=CC(=C(C=C2CCN1)O)OC	Tetrahydroisoquinolines	143.5594788
(-)-Salsoline|C09640	176.1069788	-1	[M+H-H2O]+	YTPRLBGPGZHUPD-ZETCQYMHSA-N	C11H15NO2	C[C@H]1C2=CC(=C(C=C2CCN1)O)OC	Tetrahydroisoquinolines	139.3048052
(-)-Salsoline|C09640	216.0995788	-1	[M+Na]+	YTPRLBGPGZHUPD-ZETCQYMHSA-N	C11H15NO2	C[C@H]1C2=CC(=C(C=C2CCN1)O)OC	Tetrahydroisoquinolines	148.6640393
(-)-Salsoline|C09640	211.1441788	-1	[M+NH4]+	YTPRLBGPGZHUPD-ZETCQYMHSA-N	C11H15NO2	C[C@H]1C2=CC(=C(C=C2CCN1)O)OC	Tetrahydroisoquinolines	147.5218733
7,4'-Dihydroxyflavan|C09641	243.1015944	-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	157.3981015
7,4'-Dihydroxyflavan|C09641	225.0909944	-1	[M+H-H2O]+	YXMLGIGHGPSEKA-AWEZNQCLSA-N	C15H14O3	C1CC2=C(C=C(C=C2)O)O[C@@H]1C3=CC=C(C=C3)O	7-hydroxyflavonoids	153.3331922
7,4'-Dihydroxyflavan|C09641	265.0835944	-1	[M+Na]+	YXMLGIGHGPSEKA-AWEZNQCLSA-N	C15H14O3	C1CC2=C(C=C(C=C2)O)O[C@@H]1C3=CC=C(C=C3)O	7-hydroxyflavonoids	162.2686819
7,4'-Dihydroxyflavan|C09641	260.1281944	-1	[M+NH4]+	YXMLGIGHGPSEKA-AWEZNQCLSA-N	C15H14O3	C1CC2=C(C=C(C=C2)O)O[C@@H]1C3=CC=C(C=C3)O	7-hydroxyflavonoids	161.1794821
(-)-Salsolinol|C09642	180.1019288	-1	[M+H]+	IBRKLUSXDYATLG-LURJTMIESA-N	C10H13NO2	C[C@H]1C2=CC(=C(C=C2CCN1)O)O	Tetrahydroisoquinolines	139.7427537
(-)-Salsolinol|C09642	162.0913288	-1	[M+H-H2O]+	IBRKLUSXDYATLG-LURJTMIESA-N	C10H13NO2	C[C@H]1C2=CC(=C(C=C2CCN1)O)O	Tetrahydroisoquinolines	135.3386363
(-)-Salsolinol|C09642	202.0839288	-1	[M+Na]+	IBRKLUSXDYATLG-LURJTMIESA-N	C10H13NO2	C[C@H]1C2=CC(=C(C=C2CCN1)O)O	Tetrahydroisoquinolines	145.0305283
(-)-Salsolinol|C09642	197.1285288	-1	[M+NH4]+	IBRKLUSXDYATLG-LURJTMIESA-N	C10H13NO2	C[C@H]1C2=CC(=C(C=C2CCN1)O)O	Tetrahydroisoquinolines	143.8469861
Sinomenine|C09643	330.1700084	-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	179.2123589
Sinomenine|C09643	312.1594084	-1	[M+H-H2O]+	INYYVPJSBIVGPH-QHRIQVFBSA-N	C19H23NO4	CN1CC[C@@]23CC(=O)C(=C[C@@H]2[C@@H]1CC4=C3C(=C(C=C4)OC)O)OC	Morphinans	176.1455314
Sinomenine|C09643	352.1520084	-1	[M+Na]+	INYYVPJSBIVGPH-QHRIQVFBSA-N	C19H23NO4	CN1CC[C@@]23CC(=O)C(=C[C@@H]2[C@@H]1CC4=C3C(=C(C=C4)OC)O)OC	Morphinans	182.86404
Sinomenine|C09643	347.1966084	-1	[M+NH4]+	INYYVPJSBIVGPH-QHRIQVFBSA-N	C19H23NO4	CN1CC[C@@]23CC(=O)C(=C[C@@H]2[C@@H]1CC4=C3C(=C(C=C4)OC)O)OC	Morphinans	182.0496606
2',6'-Dihydroxy-4'-methoxydihydrochalcone|C09644	273.1121591	-1	[M+H]+	MDMCODCJMHTFIZ-UHFFFAOYSA-N	C16H16O4	COC1=CC(=C(C(=C1)O)C(=O)CCC2=CC=CC=C2)O	2'-Hydroxy-dihydrochalcones	164.4932232
2',6'-Dihydroxy-4'-methoxydihydrochalcone|C09644	255.1015591	-1	[M+H-H2O]+	MDMCODCJMHTFIZ-UHFFFAOYSA-N	C16H16O4	COC1=CC(=C(C(=C1)O)C(=O)CCC2=CC=CC=C2)O	2'-Hydroxy-dihydrochalcones	160.6650853
2',6'-Dihydroxy-4'-methoxydihydrochalcone|C09644	295.0941591	-1	[M+Na]+	MDMCODCJMHTFIZ-UHFFFAOYSA-N	C16H16O4	COC1=CC(=C(C(=C1)O)C(=O)CCC2=CC=CC=C2)O	2'-Hydroxy-dihydrochalcones	169.073356
2',6'-Dihydroxy-4'-methoxydihydrochalcone|C09644	290.1387591	-1	[M+NH4]+	MDMCODCJMHTFIZ-UHFFFAOYSA-N	C16H16O4	COC1=CC(=C(C(=C1)O)C(=O)CCC2=CC=CC=C2)O	2'-Hydroxy-dihydrochalcones	168.0497655
Cuauhtemone|C09645	253.1798448	-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	159.5960306
Cuauhtemone|C09645	235.1692448	-1	[M+H-H2O]+	JYWBCQDZTOFWOI-TUVASFSCSA-N	C15H24O3	CC(=C1C[C@@H]2[C@](CC[C@H]([C@@]2(C)O)O)(CC1=O)C)C	Sesquiterpenoids	156.0582436
Cuauhtemone|C09645	275.1618448	-1	[M+Na]+	JYWBCQDZTOFWOI-TUVASFSCSA-N	C15H24O3	CC(=C1C[C@@H]2[C@](CC[C@H]([C@@]2(C)O)O)(CC1=O)C)C	Sesquiterpenoids	163.8246036
Cuauhtemone|C09645	270.2064448	-1	[M+NH4]+	JYWBCQDZTOFWOI-TUVASFSCSA-N	C15H24O3	CC(=C1C[C@@H]2[C@](CC[C@H]([C@@]2(C)O)O)(CC1=O)C)C	Sesquiterpenoids	162.8799906
7,3'-Dihydroxy-4'-methoxy-8-methylflavan|C09646	287.1278092	-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	168.8786629
7,3'-Dihydroxy-4'-methoxy-8-methylflavan|C09646	269.1172092	-1	[M+H-H2O]+	XVHKLOFEZNFSRF-HNNXBMFYSA-N	C17H18O4	CC1=C(C=CC2=C1O[C@@H](CC2)C3=CC(=C(C=C3)OC)O)O	4'-O-methylated flavonoids	165.1824131
7,3'-Dihydroxy-4'-methoxy-8-methylflavan|C09646	309.1098092	-1	[M+Na]+	XVHKLOFEZNFSRF-HNNXBMFYSA-N	C17H18O4	CC1=C(C=CC2=C1O[C@@H](CC2)C3=CC(=C(C=C3)OC)O)O	4'-O-methylated flavonoids	173.2978632
7,3'-Dihydroxy-4'-methoxy-8-methylflavan|C09646	304.1544092	-1	[M+NH4]+	XVHKLOFEZNFSRF-HNNXBMFYSA-N	C17H18O4	CC1=C(C=CC2=C1O[C@@H](CC2)C3=CC(=C(C=C3)OC)O)O	4'-O-methylated flavonoids	172.3105442
alpha-Cubebene|C09647	205.195101	-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	147.1096435
alpha-Cubebene|C09647	187.184501	-1	[M+H-H2O]+	XUEHVOLRMXNRKQ-KHMAMNHCSA-N	C15H24	C[C@@H]1CC[C@H]([C@H]2[C@]13[C@@H]2C(=CC3)C)C(C)C	Sesquiterpenoids	143.208744
alpha-Cubebene|C09647	227.177101	-1	[M+Na]+	XUEHVOLRMXNRKQ-KHMAMNHCSA-N	C15H24	C[C@@H]1CC[C@H]([C@H]2[C@]13[C@@H]2C(=CC3)C)C(C)C	Sesquiterpenoids	151.7836592
alpha-Cubebene|C09647	222.221701	-1	[M+NH4]+	XUEHVOLRMXNRKQ-KHMAMNHCSA-N	C15H24	C[C@@H]1CC[C@H]([C@H]2[C@]13[C@@H]2C(=CC3)C)C(C)C	Sesquiterpenoids	150.7384238
beta-Cubebene|C09648	205.195101	-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	148.0063195
beta-Cubebene|C09648	187.184501	-1	[M+H-H2O]+	FSRZGYRCMPZNJF-KHMAMNHCSA-N	C15H24	C[C@@H]1CC[C@H]([C@H]2[C@]13[C@@H]2C(=C)CC3)C(C)C	Sesquiterpenoids	144.1325352
beta-Cubebene|C09648	227.177101	-1	[M+Na]+	FSRZGYRCMPZNJF-KHMAMNHCSA-N	C15H24	C[C@@H]1CC[C@H]([C@H]2[C@]13[C@@H]2C(=C)CC3)C(C)C	Sesquiterpenoids	152.6472074
beta-Cubebene|C09648	222.221701	-1	[M+NH4]+	FSRZGYRCMPZNJF-KHMAMNHCSA-N	C15H24	C[C@@H]1CC[C@H]([C@H]2[C@]13[C@@H]2C(=C)CC3)C(C)C	Sesquiterpenoids	151.6094426
alpha-Curcumene|C09649	203.1794509	-1	[M+H]+	VMYXUZSZMNBRCN-CQSZACIVSA-N	C15H22	CC1=CC=C(C=C1)[C@H](C)CCC=C(C)C	Sesquiterpenoids	146.2550365
alpha-Curcumene|C09649	185.1688509	-1	[M+H-H2O]+	VMYXUZSZMNBRCN-CQSZACIVSA-N	C15H22	CC1=CC=C(C=C1)[C@H](C)CCC=C(C)C	Sesquiterpenoids	142.157478
alpha-Curcumene|C09649	225.1614509	-1	[M+Na]+	VMYXUZSZMNBRCN-CQSZACIVSA-N	C15H22	CC1=CC=C(C=C1)[C@H](C)CCC=C(C)C	Sesquiterpenoids	151.1710355
alpha-Curcumene|C09649	220.2060509	-1	[M+NH4]+	VMYXUZSZMNBRCN-CQSZACIVSA-N	C15H22	CC1=CC=C(C=C1)[C@H](C)CCC=C(C)C	Sesquiterpenoids	150.0710653
7,4'-Dihydroxy-8-methylflavan|C09650	257.1172445	-1	[M+H]+	GDHZZZRERDPSTA-HNNXBMFYSA-N	C16H16O3	CC1=C(C=CC2=C1O[C@@H](CC2)C3=CC=C(C=C3)O)O	7-hydroxyflavonoids	161.0339733
7,4'-Dihydroxy-8-methylflavan|C09650	239.1066445	-1	[M+H-H2O]+	GDHZZZRERDPSTA-HNNXBMFYSA-N	C16H16O3	CC1=C(C=CC2=C1O[C@@H](CC2)C3=CC=C(C=C3)O)O	7-hydroxyflavonoids	157.0740161
7,4'-Dihydroxy-8-methylflavan|C09650	279.0992445	-1	[M+Na]+	GDHZZZRERDPSTA-HNNXBMFYSA-N	C16H16O3	CC1=C(C=CC2=C1O[C@@H](CC2)C3=CC=C(C=C3)O)O	7-hydroxyflavonoids	165.7759603
7,4'-Dihydroxy-8-methylflavan|C09650	274.1438445	-1	[M+NH4]+	GDHZZZRERDPSTA-HNNXBMFYSA-N	C16H16O3	CC1=C(C=CC2=C1O[C@@H](CC2)C3=CC=C(C=C3)O)O	7-hydroxyflavonoids	164.7157938
Cycloeudesmol|C09651	223.2056657	-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	153.515021
Cycloeudesmol|C09651	205.1950657	-1	[M+H-H2O]+	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	149.883583
Cycloeudesmol|C09651	245.1876657	-1	[M+Na]+	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	157.8611527
Cycloeudesmol|C09651	240.2322657	-1	[M+NH4]+	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	156.8897297
Daucol|C09652	239.2005803	-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	157.8652682
Daucol|C09652	221.1899803	-1	[M+H-H2O]+	VLIUMVVQGMLOJG-SEBNEYGDSA-N	C15H26O2	CC(C)[C@H]1CC[C@]2([C@]13CC[C@](O3)([C@H](C2)O)C)C	Oxanes	154.2657026
Daucol|C09652	261.1825803	-1	[M+Na]+	VLIUMVVQGMLOJG-SEBNEYGDSA-N	C15H26O2	CC(C)[C@H]1CC[C@]2([C@]13CC[C@](O3)([C@H](C2)O)C)C	Oxanes	162.1708231
Daucol|C09652	256.2271803	-1	[M+NH4]+	VLIUMVVQGMLOJG-SEBNEYGDSA-N	C15H26O2	CC(C)[C@H]1CC[C@]2([C@]13CC[C@](O3)([C@H](C2)O)C)C	Oxanes	161.2087064
Debneyol|C09653	239.2005803	-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	157.6700876
Debneyol|C09653	221.1899803	-1	[M+H-H2O]+	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	154.0271911
Debneyol|C09653	261.1825803	-1	[M+Na]+	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	162.0283017
Debneyol|C09653	256.2271803	-1	[M+NH4]+	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	161.0543367
(+)-Tetrandrine|C09654	623.3115874	-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	246.5632765
(+)-Tetrandrine|C09654	605.3009874	-1	[M+H-H2O]+	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	245.3131155
(+)-Tetrandrine|C09654	645.2935874	-1	[M+Na]+	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	248.0167514
(+)-Tetrandrine|C09654	640.3381874	-1	[M+NH4]+	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	247.6960348
Thalicarpine|C09655	697.3483669	-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	262.615545
Thalicarpine|C09655	679.3377669	-1	[M+H-H2O]+	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	261.7738553
Thalicarpine|C09655	719.3303669	-1	[M+Na]+	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	263.5775279
Thalicarpine|C09655	714.3749669	-1	[M+NH4]+	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	263.3669223
Thalidasine|C09656	653.3221521	-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	251.9928109
Thalidasine|C09656	635.3115521	-1	[M+H-H2O]+	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	250.8834146
Thalidasine|C09656	675.3041521	-1	[M+Na]+	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	253.2773711
Thalidasine|C09656	670.3487521	-1	[M+NH4]+	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	252.9944521
Dehydrojuvabione|C09657	265.1798448	-1	[M+H]+	DEMNMQDWPCIOLA-OLZOCXBDSA-N	C16H24O3	C[C@H](CC(=O)C=C(C)C)[C@@H]1CCC(=CC1)C(=O)OC	Sesquiterpenoids	165.5607209
Dehydrojuvabione|C09657	247.1692448	-1	[M+H-H2O]+	DEMNMQDWPCIOLA-OLZOCXBDSA-N	C16H24O3	C[C@H](CC(=O)C=C(C)C)[C@@H]1CCC(=CC1)C(=O)OC	Sesquiterpenoids	162.1196795
Dehydrojuvabione|C09657	287.1618448	-1	[M+Na]+	DEMNMQDWPCIOLA-OLZOCXBDSA-N	C16H24O3	C[C@H](CC(=O)C=C(C)C)[C@@H]1CCC(=CC1)C(=O)OC	Sesquiterpenoids	169.6718916
Dehydrojuvabione|C09657	282.2064448	-1	[M+NH4]+	DEMNMQDWPCIOLA-OLZOCXBDSA-N	C16H24O3	C[C@H](CC(=O)C=C(C)C)[C@@H]1CCC(=CC1)C(=O)OC	Sesquiterpenoids	168.7536767
Dehydromyodesmone|C09658	231.13798	-1	[M+H]+	UFRHZDWJDMQBIC-NSHDSACASA-N	C15H18O2	C[C@H]1CCC(=C1C(=O)C=C(C)C)C2=COC=C2	Aromatic monoterpenoids	152.332186
Dehydromyodesmone|C09658	213.12738	-1	[M+H-H2O]+	UFRHZDWJDMQBIC-NSHDSACASA-N	C15H18O2	C[C@H]1CCC(=C1C(=O)C=C(C)C)C2=COC=C2	Aromatic monoterpenoids	148.3812223
Dehydromyodesmone|C09658	253.11998	-1	[M+Na]+	UFRHZDWJDMQBIC-NSHDSACASA-N	C15H18O2	C[C@H]1CCC(=C1C(=O)C=C(C)C)C2=COC=C2	Aromatic monoterpenoids	157.0651439
Dehydromyodesmone|C09658	248.16458	-1	[M+NH4]+	UFRHZDWJDMQBIC-NSHDSACASA-N	C15H18O2	C[C@H]1CCC(=C1C(=O)C=C(C)C)C2=COC=C2	Aromatic monoterpenoids	156.0068276
Thalmine|C09659	609.2959373	-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	245.0000406
Thalmine|C09659	591.2853373	-1	[M+H-H2O]+	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	243.7279463
Thalmine|C09659	631.2779373	-1	[M+Na]+	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	246.4768859
Thalmine|C09659	626.3225373	-1	[M+NH4]+	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	246.1512275
Dehydrongaione|C09660	249.1485447	-1	[M+H]+	QQYXBLIHHIHFCW-LSDHHAIUSA-N	C15H20O3	CC(=CC(=O)C[C@]1(CC[C@H](O1)C2=COC=C2)C)C	Heteroaromatic compounds	159.3262833
Dehydrongaione|C09660	231.1379447	-1	[M+H-H2O]+	QQYXBLIHHIHFCW-LSDHHAIUSA-N	C15H20O3	CC(=CC(=O)C[C@]1(CC[C@H](O1)C2=COC=C2)C)C	Heteroaromatic compounds	155.4921698
Dehydrongaione|C09660	271.1305447	-1	[M+Na]+	QQYXBLIHHIHFCW-LSDHHAIUSA-N	C15H20O3	CC(=CC(=O)C[C@]1(CC[C@H](O1)C2=COC=C2)C)C	Heteroaromatic compounds	163.9164486
Dehydrongaione|C09660	266.1751447	-1	[M+NH4]+	QQYXBLIHHIHFCW-LSDHHAIUSA-N	C15H20O3	CC(=CC(=O)C[C@]1(CC[C@H](O1)C2=COC=C2)C)C	Heteroaromatic compounds	162.8903351
Thalsimine|C09661	637.2908519	-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	247.1025274
Thalsimine|C09661	619.2802519	-1	[M+H-H2O]+	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	245.9045476
Thalsimine|C09661	659.2728519	-1	[M+Na]+	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	248.4900615
Thalsimine|C09661	654.3174519	-1	[M+NH4]+	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	248.1844239
Diacetoxyscirpenol|C09662	367.1751534	-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	185.3790106
Diacetoxyscirpenol|C09662	349.1645534	-1	[M+H-H2O]+	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	182.7283484
Diacetoxyscirpenol|C09662	389.1571534	-1	[M+Na]+	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	188.5233962
Diacetoxyscirpenol|C09662	384.2017534	-1	[M+NH4]+	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	187.8233045
alpha-Eudesmol|C09663	223.2056657	-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	153.4125052
alpha-Eudesmol|C09663	205.1950657	-1	[M+H-H2O]+	FCSRUSQUAVXUKK-VNHYZAJKSA-N	C15H26O	CC1=CCC[C@]2([C@H]1C[C@@H](CC2)C(C)(C)O)C	Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids	149.6414211
alpha-Eudesmol|C09663	245.1876657	-1	[M+Na]+	FCSRUSQUAVXUKK-VNHYZAJKSA-N	C15H26O	CC1=CCC[C@]2([C@H]1C[C@@H](CC2)C(C)(C)O)C	Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids	157.9284022
alpha-Eudesmol|C09663	240.2322657	-1	[M+NH4]+	FCSRUSQUAVXUKK-VNHYZAJKSA-N	C15H26O	CC1=CCC[C@]2([C@H]1C[C@@H](CC2)C(C)(C)O)C	Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids	156.9187764
beta-Eudesmol|C09664	223.2056657	-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	154.2927356
beta-Eudesmol|C09664	205.1950657	-1	[M+H-H2O]+	BOPIMTNSYWYZOC-VNHYZAJKSA-N	C15H26O	C[C@]12CCCC(=C)[C@@H]1C[C@@H](CC2)C(C)(C)O	Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids	150.5480896
beta-Eudesmol|C09664	245.1876657	-1	[M+Na]+	BOPIMTNSYWYZOC-VNHYZAJKSA-N	C15H26O	C[C@]12CCCC(=C)[C@@H]1C[C@@H](CC2)C(C)(C)O	Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids	158.7763643
beta-Eudesmol|C09664	240.2322657	-1	[M+NH4]+	BOPIMTNSYWYZOC-VNHYZAJKSA-N	C15H26O	C[C@]12CCCC(=C)[C@@H]1C[C@@H](CC2)C(C)(C)O	Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids	157.7740123
alpha-Farnesene|C09665	205.195101	-1	[M+H]+	CXENHBSYCFFKJS-VDQVFBMKSA-N	C15H24	CC(=CCC/C(=C/C/C=C(\C)/C=C)/C)C	Sesquiterpenoids	152.8195624
alpha-Farnesene|C09665	187.184501	-1	[M+H-H2O]+	CXENHBSYCFFKJS-VDQVFBMKSA-N	C15H24	CC(=CCC/C(=C/C/C=C(\C)/C=C)/C)C	Sesquiterpenoids	149.0646957
alpha-Farnesene|C09665	227.177101	-1	[M+Na]+	CXENHBSYCFFKJS-VDQVFBMKSA-N	C15H24	CC(=CCC/C(=C/C/C=C(\C)/C=C)/C)C	Sesquiterpenoids	157.3207986
alpha-Farnesene|C09665	222.221701	-1	[M+NH4]+	CXENHBSYCFFKJS-VDQVFBMKSA-N	C15H24	CC(=CCC/C(=C/C/C=C(\C)/C=C)/C)C	Sesquiterpenoids	156.313986
beta-Farnesene|C09666	205.195101	-1	[M+H]+	JSNRRGGBADWTMC-NTCAYCPXSA-N	C15H24	CC(=CCC/C(=C/CCC(=C)C=C)/C)C	Sesquiterpenoids	153.907658
beta-Farnesene|C09666	187.184501	-1	[M+H-H2O]+	JSNRRGGBADWTMC-NTCAYCPXSA-N	C15H24	CC(=CCC/C(=C/CCC(=C)C=C)/C)C	Sesquiterpenoids	150.1768397
beta-Farnesene|C09666	227.177101	-1	[M+Na]+	JSNRRGGBADWTMC-NTCAYCPXSA-N	C15H24	CC(=CCC/C(=C/CCC(=C)C=C)/C)C	Sesquiterpenoids	158.3794212
beta-Farnesene|C09666	222.221701	-1	[M+NH4]+	JSNRRGGBADWTMC-NTCAYCPXSA-N	C15H24	CC(=CCC/C(=C/CCC(=C)C=C)/C)C	Sesquiterpenoids	157.3792639
Tiliacorine|C09667	577.2697225	-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	238.4705583
Tiliacorine|C09667	559.2591225	-1	[M+H-H2O]+	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	236.8045667
Tiliacorine|C09667	599.2517225	-1	[M+Na]+	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	240.4250248
Tiliacorine|C09667	594.2963225	-1	[M+NH4]+	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	239.9920055
Fumagillin|C09668	459.2377537	-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	214.4271519
Fumagillin|C09668	441.2271537	-1	[M+H-H2O]+	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	212.6205561
Fumagillin|C09668	481.2197537	-1	[M+Na]+	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	216.5456399
Fumagillin|C09668	476.2643537	-1	[M+NH4]+	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	216.076382
Trilobine|C09669	563.2540725	-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	237.9432363
Trilobine|C09669	545.2434725	-1	[M+H-H2O]+	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	236.5051879
Trilobine|C09669	585.2360725	-1	[M+Na]+	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	239.6157203
Trilobine|C09669	580.2806725	-1	[M+NH4]+	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	239.2466267
Xylopine|C09670	296.1281435	-1	[M+H]+	RFWCCZDSXIZJMF-CQSZACIVSA-N	C18H17NO3	COC1=CC2=C(C=C1)C3=C4[C@@H](C2)NCCC4=CC5=C3OCO5	Aporphines	169.9439158
Xylopine|C09670	278.1175435	-1	[M+H-H2O]+	RFWCCZDSXIZJMF-CQSZACIVSA-N	C18H17NO3	COC1=CC2=C(C=C1)C3=C4[C@@H](C2)NCCC4=CC5=C3OCO5	Aporphines	166.4128809
Xylopine|C09670	318.1101435	-1	[M+Na]+	RFWCCZDSXIZJMF-CQSZACIVSA-N	C18H17NO3	COC1=CC2=C(C=C1)C3=C4[C@@H](C2)NCCC4=CC5=C3OCO5	Aporphines	174.1616291
Xylopine|C09670	313.1547435	-1	[M+NH4]+	RFWCCZDSXIZJMF-CQSZACIVSA-N	C18H17NO3	COC1=CC2=C(C=C1)C3=C4[C@@H](C2)NCCC4=CC5=C3OCO5	Aporphines	173.2197124
Xylopinine|C09671	356.1856585	-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	187.116673
Xylopinine|C09671	338.1750585	-1	[M+H-H2O]+	YOAUKNYXWBTMMF-KRWDZBQOSA-N	C21H25NO4	COC1=C(C=C2[C@@H]3CC4=CC(=C(C=C4CN3CCC2=C1)OC)OC)OC	Protoberberine alkaloids and derivatives	184.1160042
Xylopinine|C09671	378.1676585	-1	[M+Na]+	YOAUKNYXWBTMMF-KRWDZBQOSA-N	C21H25NO4	COC1=C(C=C2[C@@H]3CC4=CC(=C(C=C4CN3CCC2=C1)OC)OC)OC	Protoberberine alkaloids and derivatives	190.6877492
Xylopinine|C09671	373.2122585	-1	[M+NH4]+	YOAUKNYXWBTMMF-KRWDZBQOSA-N	C21H25NO4	COC1=C(C=C2[C@@H]3CC4=CC(=C(C=C4CN3CCC2=C1)OC)OC)OC	Protoberberine alkaloids and derivatives	189.8915235
Germacrene B|C09672	205.195101	-1	[M+H]+	GXEGJTGWYVZSNR-SJRHNVSNSA-N	C15H24	C/C/1=C\CC/C(=C/CC(=C(C)C)CC1)/C	Germacrane sesquiterpenoids	146.287252
Germacrene B|C09672	187.184501	-1	[M+H-H2O]+	GXEGJTGWYVZSNR-SJRHNVSNSA-N	C15H24	C/C/1=C\CC/C(=C/CC(=C(C)C)CC1)/C	Germacrane sesquiterpenoids	142.1669931
Germacrene B|C09672	227.177101	-1	[M+Na]+	GXEGJTGWYVZSNR-SJRHNVSNSA-N	C15H24	C/C/1=C\CC/C(=C/CC(=C(C)C)CC1)/C	Germacrane sesquiterpenoids	151.2306073
Germacrene B|C09672	222.221701	-1	[M+NH4]+	GXEGJTGWYVZSNR-SJRHNVSNSA-N	C15H24	C/C/1=C\CC/C(=C/CC(=C(C)C)CC1)/C	Germacrane sesquiterpenoids	150.1245041
Glutinosone|C09673	221.15363	-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	152.4468312
Glutinosone|C09673	203.14303	-1	[M+H-H2O]+	AUWWCTMETLOZSD-HEQLZXTPSA-N	C14H20O2	C[C@H]1[C@@H]2C[C@@H](CCC2=CC(=O)[C@@H]1O)C(=C)C	Cyclohexenones	148.5485737
Glutinosone|C09673	243.13563	-1	[M+Na]+	AUWWCTMETLOZSD-HEQLZXTPSA-N	C14H20O2	C[C@H]1[C@@H]2C[C@@H](CCC2=CC(=O)[C@@H]1O)C(=C)C	Cyclohexenones	157.1155674
Glutinosone|C09673	238.18023	-1	[M+NH4]+	AUWWCTMETLOZSD-HEQLZXTPSA-N	C14H20O2	C[C@H]1[C@@H]2C[C@@H](CCC2=CC(=O)[C@@H]1O)C(=C)C	Cyclohexenones	156.0717182
Graphinone|C09674	297.1696741	-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	170.2824171
Graphinone|C09674	279.1590741	-1	[M+H-H2O]+	NESRXFGQJARQNM-LQFWQHRQSA-N	C16H24O5	CC(=CCC1[C@@](O1)(C)[C@]2([C@@H](C(=O)CC[C@]23CO3)OC)O)C	Tertiary alcohols	167.0024831
Graphinone|C09674	319.1516741	-1	[M+Na]+	NESRXFGQJARQNM-LQFWQHRQSA-N	C16H24O5	CC(=CCC1[C@@](O1)(C)[C@]2([C@@H](C(=O)CC[C@]23CO3)OC)O)C	Tertiary alcohols	174.1950531
Graphinone|C09674	314.1962741	-1	[M+NH4]+	NESRXFGQJARQNM-LQFWQHRQSA-N	C16H24O5	CC(=CCC1[C@@](O1)(C)[C@]2([C@@H](C(=O)CC[C@]23CO3)OC)O)C	Tertiary alcohols	173.321771
Guaiazulene|C09675	199.1481507	-1	[M+H]+	FWKQNCXZGNBPFD-UHFFFAOYSA-N	C15H18	CC1=C2C=CC(=C2C=C(C=C1)C(C)C)C	Guaianes	140.0343305
Guaiazulene|C09675	181.1375507	-1	[M+H-H2O]+	FWKQNCXZGNBPFD-UHFFFAOYSA-N	C15H18	CC1=C2C=CC(=C2C=C(C=C1)C(C)C)C	Guaianes	135.7651379
Guaiazulene|C09675	221.1301507	-1	[M+Na]+	FWKQNCXZGNBPFD-UHFFFAOYSA-N	C15H18	CC1=C2C=CC(=C2C=C(C=C1)C(C)C)C	Guaianes	145.1585884
Guaiazulene|C09675	216.1747507	-1	[M+NH4]+	FWKQNCXZGNBPFD-UHFFFAOYSA-N	C15H18	CC1=C2C=CC(=C2C=C(C=C1)C(C)C)C	Guaianes	144.0117917
Guaiol|C09676	223.2056657	-1	[M+H]+	TWVJWDMOZJXUID-SDDRHHMPSA-N	C15H26O	C[C@H]1CC[C@H](CC2=C1CC[C@@H]2C)C(C)(C)O	Sesquiterpenoids	152.9204593
Guaiol|C09676	205.1950657	-1	[M+H-H2O]+	TWVJWDMOZJXUID-SDDRHHMPSA-N	C15H26O	C[C@H]1CC[C@H](CC2=C1CC[C@@H]2C)C(C)(C)O	Sesquiterpenoids	149.1581393
Guaiol|C09676	245.1876657	-1	[M+Na]+	TWVJWDMOZJXUID-SDDRHHMPSA-N	C15H26O	C[C@H]1CC[C@H](CC2=C1CC[C@@H]2C)C(C)(C)O	Sesquiterpenoids	157.4249484
Guaiol|C09676	240.2322657	-1	[M+NH4]+	TWVJWDMOZJXUID-SDDRHHMPSA-N	C15H26O	C[C@H]1CC[C@H](CC2=C1CC[C@@H]2C)C(C)(C)O	Sesquiterpenoids	156.4179626
Helminthosporal|C09677	235.1692801	-1	[M+H]+	VQXZGZPEZBQXFZ-UHFFFAOYSA-N	C15H22O2	CC1=C(C2C(CCC1(C2C=O)C)C(C)C)C=O	Sesquiterpenoids	153.3839577
Helminthosporal|C09677	217.1586801	-1	[M+H-H2O]+	VQXZGZPEZBQXFZ-UHFFFAOYSA-N	C15H22O2	CC1=C(C2C(CCC1(C2C=O)C)C(C)C)C=O	Sesquiterpenoids	149.73013
Helminthosporal|C09677	257.1512801	-1	[M+Na]+	VQXZGZPEZBQXFZ-UHFFFAOYSA-N	C15H22O2	CC1=C(C2C(CCC1(C2C=O)C)C(C)C)C=O	Sesquiterpenoids	157.7551133
Helminthosporal|C09677	252.1958801	-1	[M+NH4]+	VQXZGZPEZBQXFZ-UHFFFAOYSA-N	C15H22O2	CC1=C(C2C(CCC1(C2C=O)C)C(C)C)C=O	Sesquiterpenoids	156.77827
Helminthosporol|C09678	237.1849302	-1	[M+H]+	JNDNSKMAFGPBFU-UHFFFAOYSA-N	C15H24O2	CC1=C(C2C(CCC1(C2CO)C)C(C)C)C=O	Sesquiterpenoids	153.9931907
Helminthosporol|C09678	219.1743302	-1	[M+H-H2O]+	JNDNSKMAFGPBFU-UHFFFAOYSA-N	C15H24O2	CC1=C(C2C(CCC1(C2CO)C)C(C)C)C=O	Sesquiterpenoids	150.3711243
Helminthosporol|C09678	259.1669302	-1	[M+Na]+	JNDNSKMAFGPBFU-UHFFFAOYSA-N	C15H24O2	CC1=C(C2C(CCC1(C2CO)C)C(C)C)C=O	Sesquiterpenoids	158.3256235
Helminthosporol|C09678	254.2115302	-1	[M+NH4]+	JNDNSKMAFGPBFU-UHFFFAOYSA-N	C15H24O2	CC1=C(C2C(CCC1(C2CO)C)C(C)C)C=O	Sesquiterpenoids	157.3575047
Helminthosporoside A|C09679	885.3962242	-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	276.6925254
Helminthosporoside A|C09679	867.3856242	-1	[M+H-H2O]+	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	277.2806887
Helminthosporoside A|C09679	907.3782242	-1	[M+Na]+	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	275.9202053
Helminthosporoside A|C09679	902.4228242	-1	[M+NH4]+	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	276.0994909
Hemigossypol|C09680	261.1121591	-1	[M+H]+	WWHRTLINNBKCGL-UHFFFAOYSA-N	C15H16O4	CC1=CC(=C2C(=C1)C(=C(C(=C2C=O)O)O)C(C)C)O	Sesquiterpenoids	158.0274704
Hemigossypol|C09680	243.1015591	-1	[M+H-H2O]+	WWHRTLINNBKCGL-UHFFFAOYSA-N	C15H16O4	CC1=CC(=C2C(=C1)C(=C(C(=C2C=O)O)O)C(C)C)O	Sesquiterpenoids	154.3649195
Hemigossypol|C09680	283.0941591	-1	[M+Na]+	WWHRTLINNBKCGL-UHFFFAOYSA-N	C15H16O4	CC1=CC(=C2C(=C1)C(=C(C(=C2C=O)O)O)C(C)C)O	Sesquiterpenoids	162.4065321
Hemigossypol|C09680	278.1387591	-1	[M+NH4]+	WWHRTLINNBKCGL-UHFFFAOYSA-N	C15H16O4	CC1=CC(=C2C(=C1)C(=C(C(=C2C=O)O)O)C(C)C)O	Sesquiterpenoids	161.428168
Hernandulcin|C09681	237.1849302	-1	[M+H]+	HYQNKKAJVPMBDR-HIFRSBDPSA-N	C15H24O2	CC1=CC(=O)[C@@H](CC1)[C@](C)(CCC=C(C)C)O	Sesquiterpenoids	157.8695018
Hernandulcin|C09681	219.1743302	-1	[M+H-H2O]+	HYQNKKAJVPMBDR-HIFRSBDPSA-N	C15H24O2	CC1=CC(=O)[C@@H](CC1)[C@](C)(CCC=C(C)C)O	Sesquiterpenoids	154.1813982
Hernandulcin|C09681	259.1669302	-1	[M+Na]+	HYQNKKAJVPMBDR-HIFRSBDPSA-N	C15H24O2	CC1=CC(=O)[C@@H](CC1)[C@](C)(CCC=C(C)C)O	Sesquiterpenoids	162.283562
Hernandulcin|C09681	254.2115302	-1	[M+NH4]+	HYQNKKAJVPMBDR-HIFRSBDPSA-N	C15H24O2	CC1=CC(=O)[C@@H](CC1)[C@](C)(CCC=C(C)C)O	Sesquiterpenoids	161.2969442
Himachalol|C09682	223.2056657	-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	152.5694333
Himachalol|C09682	205.1950657	-1	[M+H-H2O]+	BBAMLNIPVMLTSQ-VNHYZAJKSA-N	C15H26O	CC1=C[C@H]2[C@@H](CC1)[C@](CCCC2(C)C)(C)O	Himachalane and lippifoliane sesquiterpenoids	148.7652563
Himachalol|C09682	245.1876657	-1	[M+Na]+	BBAMLNIPVMLTSQ-VNHYZAJKSA-N	C15H26O	CC1=C[C@H]2[C@@H](CC1)[C@](CCCC2(C)C)(C)O	Himachalane and lippifoliane sesquiterpenoids	157.1262028
Himachalol|C09682	240.2322657	-1	[M+NH4]+	BBAMLNIPVMLTSQ-VNHYZAJKSA-N	C15H26O	CC1=C[C@H]2[C@@H](CC1)[C@](CCCC2(C)C)(C)O	Himachalane and lippifoliane sesquiterpenoids	156.1073174
Hirsutic acid C|C09683	265.1434593	-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	161.6510103
Hirsutic acid C|C09683	247.1328593	-1	[M+H-H2O]+	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	158.2790627
Hirsutic acid C|C09683	287.1254593	-1	[M+Na]+	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	165.6762101
Hirsutic acid C|C09683	282.1700593	-1	[M+NH4]+	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	164.7775322
Humulene|C09684	205.195101	-1	[M+H]+	FAMPSKZZVDUYOS-HRGUGZIWSA-N	C15H24	C/C/1=C\CC(/C=C/C/C(=C/CC1)/C)(C)C	Sesquiterpenoids	144.1184558
Humulene|C09684	187.184501	-1	[M+H-H2O]+	FAMPSKZZVDUYOS-HRGUGZIWSA-N	C15H24	C/C/1=C\CC(/C=C/C/C(=C/CC1)/C)(C)C	Sesquiterpenoids	139.9691296
Humulene|C09684	227.177101	-1	[M+Na]+	FAMPSKZZVDUYOS-HRGUGZIWSA-N	C15H24	C/C/1=C\CC(/C=C/C/C(=C/CC1)/C)(C)C	Sesquiterpenoids	149.099111
Humulene|C09684	222.221701	-1	[M+NH4]+	FAMPSKZZVDUYOS-HRGUGZIWSA-N	C15H24	C/C/1=C\CC(/C=C/C/C(=C/CC1)/C)(C)C	Sesquiterpenoids	147.9844248
10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane|C09685	321.2060596	-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	176.3001346
10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane|C09685	303.1954596	-1	[M+H-H2O]+	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	173.306601
10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane|C09685	343.1880596	-1	[M+Na]+	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	179.8637411
10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane|C09685	338.2326596	-1	[M+NH4]+	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	179.0690829
Hydroxyisopatchoulenone|C09686	235.1692801	-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	155.3780128
Hydroxyisopatchoulenone|C09686	217.1586801	-1	[M+H-H2O]+	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	151.664407
Hydroxyisopatchoulenone|C09686	257.1512801	-1	[M+Na]+	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	159.8209992
Hydroxyisopatchoulenone|C09686	252.1958801	-1	[M+NH4]+	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	158.8280727
Illudin M|C09687	249.1485447	-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	156.8326392
Illudin M|C09687	231.1379447	-1	[M+H-H2O]+	QVMDIQLUNODCTG-OCCSQVGLSA-N	C15H20O3	CC1=C2[C@H](C(C=C2C(=O)[C@](C13CC3)(C)O)(C)C)O	Illudanes and illudins	153.2412495
Illudin M|C09687	271.1305447	-1	[M+Na]+	QVMDIQLUNODCTG-OCCSQVGLSA-N	C15H20O3	CC1=C2[C@H](C(C=C2C(=O)[C@](C13CC3)(C)O)(C)C)O	Illudanes and illudins	161.1262594
Illudin M|C09687	266.1751447	-1	[M+NH4]+	QVMDIQLUNODCTG-OCCSQVGLSA-N	C15H20O3	CC1=C2[C@H](C(C=C2C(=O)[C@](C13CC3)(C)O)(C)C)O	Illudanes and illudins	160.1670204
Illudin S|C09688	265.1434593	-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	160.9045054
Illudin S|C09688	247.1328593	-1	[M+H-H2O]+	DDLLIYKVDWPHJI-RDBSUJKOSA-N	C15H20O4	CC1=C2[C@H]([C@](C=C2C(=O)[C@](C13CC3)(C)O)(C)CO)O	Illudanes and illudins	157.4316675
Illudin S|C09688	287.1254593	-1	[M+Na]+	DDLLIYKVDWPHJI-RDBSUJKOSA-N	C15H20O4	CC1=C2[C@H]([C@](C=C2C(=O)[C@](C13CC3)(C)O)(C)CO)O	Illudanes and illudins	165.0527413
Illudin S|C09688	282.1700593	-1	[M+NH4]+	DDLLIYKVDWPHJI-RDBSUJKOSA-N	C15H20O4	CC1=C2[C@H]([C@](C=C2C(=O)[C@](C13CC3)(C)O)(C)CO)O	Illudanes and illudins	164.126339
Ipomeamarone|C09689	251.1641947	-1	[M+H]+	WOFDWNOSFDVCDF-CABCVRRESA-N	C15H22O3	CC(C)CC(=O)C[C@@]1(CC[C@@H](O1)C2=COC=C2)C	Heteroaromatic compounds	160.7480941
Ipomeamarone|C09689	233.1535947	-1	[M+H-H2O]+	WOFDWNOSFDVCDF-CABCVRRESA-N	C15H22O3	CC(C)CC(=O)C[C@@]1(CC[C@@H](O1)C2=COC=C2)C	Heteroaromatic compounds	156.9979176
Ipomeamarone|C09689	273.1461947	-1	[M+Na]+	WOFDWNOSFDVCDF-CABCVRRESA-N	C15H22O3	CC(C)CC(=O)C[C@@]1(CC[C@@H](O1)C2=COC=C2)C	Heteroaromatic compounds	165.2359432
Ipomeamarone|C09689	268.1907947	-1	[M+NH4]+	WOFDWNOSFDVCDF-CABCVRRESA-N	C15H22O3	CC(C)CC(=O)C[C@@]1(CC[C@@H](O1)C2=COC=C2)C	Heteroaromatic compounds	164.2328806
alpha-Irone|C09690	207.1743655	-1	[M+H]+	JZQOJFLIJNRDHK-UZPJXDOOSA-N	C14H22O	C[C@@H]1CC=C([C@@H](C1(C)C)/C=C/C(=O)C)C	Sesquiterpenoids	146.5567618
alpha-Irone|C09690	189.1637655	-1	[M+H-H2O]+	JZQOJFLIJNRDHK-UZPJXDOOSA-N	C14H22O	C[C@@H]1CC=C([C@@H](C1(C)C)/C=C/C(=O)C)C	Sesquiterpenoids	142.6205451
alpha-Irone|C09690	229.1563655	-1	[M+Na]+	JZQOJFLIJNRDHK-UZPJXDOOSA-N	C14H22O	C[C@@H]1CC=C([C@@H](C1(C)C)/C=C/C(=O)C)C	Sesquiterpenoids	151.2747085
alpha-Irone|C09690	224.2009655	-1	[M+NH4]+	JZQOJFLIJNRDHK-UZPJXDOOSA-N	C14H22O	C[C@@H]1CC=C([C@@H](C1(C)C)/C=C/C(=O)C)C	Sesquiterpenoids	150.2194909
Isovelleral|C09692	233.15363	-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	152.9539086
Isovelleral|C09692	215.14303	-1	[M+H-H2O]+	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	149.3079883
Isovelleral|C09692	255.13563	-1	[M+Na]+	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	157.3158017
Isovelleral|C09692	250.18023	-1	[M+NH4]+	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	156.3410091
Juvabione|C09693	267.1954949	-1	[M+H]+	IIWNDLDEVPJIBT-OLZOCXBDSA-N	C16H26O3	C[C@H](CC(=O)CC(C)C)[C@@H]1CCC(=CC1)C(=O)OC	Sesquiterpenoids	166.8791247
Juvabione|C09693	249.1848949	-1	[M+H-H2O]+	IIWNDLDEVPJIBT-OLZOCXBDSA-N	C16H26O3	C[C@H](CC(=O)CC(C)C)[C@@H]1CCC(=CC1)C(=O)OC	Sesquiterpenoids	163.5196047
Juvabione|C09693	289.1774949	-1	[M+Na]+	IIWNDLDEVPJIBT-OLZOCXBDSA-N	C16H26O3	C[C@H](CC(=O)CC(C)C)[C@@H]1CCC(=CC1)C(=O)OC	Sesquiterpenoids	170.890985
Juvabione|C09693	284.2220949	-1	[M+NH4]+	IIWNDLDEVPJIBT-OLZOCXBDSA-N	C16H26O3	C[C@H](CC(=O)CC(C)C)[C@@H]1CCC(=CC1)C(=O)OC	Sesquiterpenoids	169.9951379
Juvenile hormone III|C09694	267.1954949	-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	169.1356818
Juvenile hormone III|C09694	249.1848949	-1	[M+H-H2O]+	QVJMXSGZTCGLHZ-HONBPKQLSA-N	C16H26O3	C/C(=C\CC/C(=C/C(=O)OC)/C)/CC[C@@H]1C(O1)(C)C	Monocyclic monoterpenoids	165.8447571
Juvenile hormone III|C09694	289.1774949	-1	[M+Na]+	QVJMXSGZTCGLHZ-HONBPKQLSA-N	C16H26O3	C/C(=C\CC/C(=C/C(=O)OC)/C)/CC[C@@H]1C(O1)(C)C	Monocyclic monoterpenoids	173.0655737
Juvenile hormone III|C09694	284.2220949	-1	[M+NH4]+	QVJMXSGZTCGLHZ-HONBPKQLSA-N	C16H26O3	C/C(=C\CC/C(=C/C(=O)OC)/C)/CC[C@@H]1C(O1)(C)C	Monocyclic monoterpenoids	172.1880351
Lacinilene C 7-methyl ether|C09695	261.1485447	-1	[M+H]+	VMEKKHYIQYOLHA-MRXNPFEDSA-N	C16H20O3	CC1=C(C=C2C(=C1)C(=CC(=O)[C@]2(C)O)C(C)C)OC	Sesquiterpenoids	159.5062693
Lacinilene C 7-methyl ether|C09695	243.1379447	-1	[M+H-H2O]+	VMEKKHYIQYOLHA-MRXNPFEDSA-N	C16H20O3	CC1=C(C=C2C(=C1)C(=CC(=O)[C@]2(C)O)C(C)C)OC	Sesquiterpenoids	155.888443
Lacinilene C 7-methyl ether|C09695	283.1305447	-1	[M+Na]+	VMEKKHYIQYOLHA-MRXNPFEDSA-N	C16H20O3	CC1=C(C=C2C(=C1)C(=CC(=O)[C@]2(C)O)C(C)C)OC	Sesquiterpenoids	163.8317341
Lacinilene C 7-methyl ether|C09695	278.1751447	-1	[M+NH4]+	VMEKKHYIQYOLHA-MRXNPFEDSA-N	C16H20O3	CC1=C(C=C2C(=C1)C(=CC(=O)[C@]2(C)O)C(C)C)OC	Sesquiterpenoids	162.8653563
Lactaroviolin|C09696	211.1117652	-1	[M+H]+	PUEUPUYRYIOTKZ-UHFFFAOYSA-N	C15H14O	CC1=C2C=CC(=C2C=C(C=C1)C(=C)C)C=O	Guaianes	144.1411282
Lactaroviolin|C09696	193.1011652	-1	[M+H-H2O]+	PUEUPUYRYIOTKZ-UHFFFAOYSA-N	C15H14O	CC1=C2C=CC(=C2C=C(C=C1)C(=C)C)C=O	Guaianes	139.9546169
Lactaroviolin|C09696	233.0937652	-1	[M+Na]+	PUEUPUYRYIOTKZ-UHFFFAOYSA-N	C15H14O	CC1=C2C=CC(=C2C=C(C=C1)C(=C)C)C=O	Guaianes	149.1628757
Lactaroviolin|C09696	228.1383652	-1	[M+NH4]+	PUEUPUYRYIOTKZ-UHFFFAOYSA-N	C15H14O	CC1=C2C=CC(=C2C=C(C=C1)C(=C)C)C=O	Guaianes	148.0393388
Laserpitin|C09697	451.2690539	-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	208.8557915
Laserpitin|C09697	433.2584539	-1	[M+H-H2O]+	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	206.9993267
Laserpitin|C09697	473.2510539	-1	[M+Na]+	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	211.0363341
Laserpitin|C09697	468.2956539	-1	[M+NH4]+	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	210.5529746
Ledol|C09698	223.2056657	-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	152.0031819
Ledol|C09698	205.1950657	-1	[M+H-H2O]+	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	148.2864672
Ledol|C09698	245.1876657	-1	[M+Na]+	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	156.4518219
Ledol|C09698	240.2322657	-1	[M+NH4]+	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	155.4574433
Longifolene|C09699	205.195101	-1	[M+H]+	PDSNLYSELAIEBU-UHFFFAOYSA-N	C15H24	CC1(CCCC2(C3C1C(C2=C)CC3)C)C	Sesquiterpenoids	147.6521106
Longifolene|C09699	187.184501	-1	[M+H-H2O]+	PDSNLYSELAIEBU-UHFFFAOYSA-N	C15H24	CC1(CCCC2(C3C1C(C2=C)CC3)C)C	Sesquiterpenoids	143.778593
Longifolene|C09699	227.177101	-1	[M+Na]+	PDSNLYSELAIEBU-UHFFFAOYSA-N	C15H24	CC1(CCCC2(C3C1C(C2=C)CC3)C)C	Sesquiterpenoids	152.2937644
Longifolene|C09699	222.221701	-1	[M+NH4]+	PDSNLYSELAIEBU-UHFFFAOYSA-N	C15H24	CC1(CCCC2(C3C1C(C2=C)CC3)C)C	Sesquiterpenoids	151.2557221
Lubimin|C09700	237.1849302	-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	158.2618386
Lubimin|C09700	219.1743302	-1	[M+H-H2O]+	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	154.6059921
Lubimin|C09700	259.1669302	-1	[M+Na]+	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	162.6349189
Lubimin|C09700	254.2115302	-1	[M+NH4]+	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	161.6576933
Marasmic acid|C09701	263.1278092	-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	158.8068737
Marasmic acid|C09701	245.1172092	-1	[M+H-H2O]+	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	155.3153825
Marasmic acid|C09701	285.1098092	-1	[M+Na]+	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	162.9781456
Marasmic acid|C09701	280.1544092	-1	[M+NH4]+	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	162.046525
Mukaadial|C09702	267.1591094	-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	162.2561506
Mukaadial|C09702	249.1485094	-1	[M+H-H2O]+	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	158.8212673
Mukaadial|C09702	289.1411094	-1	[M+Na]+	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	166.3588464
Mukaadial|C09702	284.1857094	-1	[M+NH4]+	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	165.442634
Nerolidol|C09704	223.2056657	-1	[M+H]+	FQTLCLSUCSAZDY-ATGUSINASA-N	C15H26O	CC(=CCC/C(=C/CC[C@@](C)(C=C)O)/C)C	Sesquiterpenoids	159.4228308
Nerolidol|C09704	205.1950657	-1	[M+H-H2O]+	FQTLCLSUCSAZDY-ATGUSINASA-N	C15H26O	CC(=CCC/C(=C/CC[C@@](C)(C=C)O)/C)C	Sesquiterpenoids	155.8544543
Nerolidol|C09704	245.1876657	-1	[M+Na]+	FQTLCLSUCSAZDY-ATGUSINASA-N	C15H26O	CC(=CCC/C(=C/CC[C@@](C)(C=C)O)/C)C	Sesquiterpenoids	163.6954445
Nerolidol|C09704	240.2322657	-1	[M+NH4]+	FQTLCLSUCSAZDY-ATGUSINASA-N	C15H26O	CC(=CCC/C(=C/CC[C@@](C)(C=C)O)/C)C	Sesquiterpenoids	162.7402622
Patchouli alcohol|C09705	223.2056657	-1	[M+H]+	GGHMUJBZYLPWFD-DUNKBJDJSA-N	C15H26O	C[C@H]1CCC2([C@@]3(C1CC(C2(C)C)CC3)C)O	Tertiary alcohols	152.6581231
Patchouli alcohol|C09705	205.1950657	-1	[M+H-H2O]+	GGHMUJBZYLPWFD-DUNKBJDJSA-N	C15H26O	C[C@H]1CCC2([C@@]3(C1CC(C2(C)C)CC3)C)O	Tertiary alcohols	148.9449469
Patchouli alcohol|C09705	245.1876657	-1	[M+Na]+	GGHMUJBZYLPWFD-DUNKBJDJSA-N	C15H26O	C[C@H]1CCC2([C@@]3(C1CC(C2(C)C)CC3)C)O	Tertiary alcohols	157.1035115
Patchouli alcohol|C09705	240.2322657	-1	[M+NH4]+	GGHMUJBZYLPWFD-DUNKBJDJSA-N	C15H26O	C[C@H]1CCC2([C@@]3(C1CC(C2(C)C)CC3)C)O	Tertiary alcohols	156.1097632
Petasin|C09706	317.211145	-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	178.6232055
Petasin|C09706	299.200545	-1	[M+H-H2O]+	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	175.6652963
Petasin|C09706	339.193145	-1	[M+Na]+	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	182.1442669
Petasin|C09706	334.237745	-1	[M+NH4]+	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	181.3591095
Phaseic acid|C09707	281.1383739	-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	164.8063051
Phaseic acid|C09707	263.1277739	-1	[M+H-H2O]+	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	161.4304819
Phaseic acid|C09707	303.1203739	-1	[M+Na]+	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	168.8369012
Phaseic acid|C09707	298.1649739	-1	[M+NH4]+	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	167.9369415
Phomenone|C09708	265.1434593	-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	161.7091245
Phomenone|C09708	247.1328593	-1	[M+H-H2O]+	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	158.1903635
Phomenone|C09708	287.1254593	-1	[M+Na]+	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	165.9131333
Phomenone|C09708	282.1700593	-1	[M+NH4]+	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	164.9741856
Phytuberin|C09709	295.1904095	-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	168.083873
Phytuberin|C09709	277.1798095	-1	[M+H-H2O]+	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	164.8350648
Phytuberin|C09709	317.1724095	-1	[M+Na]+	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	171.9610161
Phytuberin|C09709	312.2170095	-1	[M+NH4]+	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	171.0954949
Pinguisone|C09710	233.15363	-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	151.2733233
Pinguisone|C09710	215.14303	-1	[M+H-H2O]+	LJFIDWTVIFBAAF-ZMRCNFHJSA-N	C15H20O2	C[C@@H]1CC(=O)[C@@]2([C@]1(CC3=C([C@H]2C)C=CO3)C)C	Sesquiterpenoids	147.3777086
Pinguisone|C09710	255.13563	-1	[M+Na]+	LJFIDWTVIFBAAF-ZMRCNFHJSA-N	C15H20O2	C[C@@H]1CC(=O)[C@@]2([C@]1(CC3=C([C@H]2C)C=CO3)C)C	Sesquiterpenoids	155.9394123
Pinguisone|C09710	250.18023	-1	[M+NH4]+	LJFIDWTVIFBAAF-ZMRCNFHJSA-N	C15H20O2	C[C@@H]1CC(=O)[C@@]2([C@]1(CC3=C([C@H]2C)C=CO3)C)C	Sesquiterpenoids	154.8961032
Piperdial|C09711	251.1641947	-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	158.8513684
Piperdial|C09711	233.1535947	-1	[M+H-H2O]+	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	155.2563136
Piperdial|C09711	273.1461947	-1	[M+Na]+	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	163.1496056
Piperdial|C09711	268.1907947	-1	[M+NH4]+	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	162.1893117
Polygodial|C09712	235.1692801	-1	[M+H]+	AZJUJOFIHHNCSV-KCQAQPDRSA-N	C15H22O2	C[C@]12CCCC([C@@H]1CC=C([C@@H]2C=O)C=O)(C)C	Organic oxides	155.1123215
Polygodial|C09712	217.1586801	-1	[M+H-H2O]+	AZJUJOFIHHNCSV-KCQAQPDRSA-N	C15H22O2	C[C@]12CCCC([C@@H]1CC=C([C@@H]2C=O)C=O)(C)C	Organic oxides	151.4248586
Polygodial|C09712	257.1512801	-1	[M+Na]+	AZJUJOFIHHNCSV-KCQAQPDRSA-N	C15H22O2	C[C@]12CCCC([C@@H]1CC=C([C@@H]2C=O)C=O)(C)C	Organic oxides	159.5251085
Polygodial|C09712	252.1958801	-1	[M+NH4]+	AZJUJOFIHHNCSV-KCQAQPDRSA-N	C15H22O2	C[C@]12CCCC([C@@H]1CC=C([C@@H]2C=O)C=O)(C)C	Organic oxides	158.5388251
Rhipocephalin|C09714	377.1958888	-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	199.9379081
Rhipocephalin|C09714	359.1852888	-1	[M+H-H2O]+	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	197.2963739
Rhipocephalin|C09714	399.1778888	-1	[M+Na]+	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	203.076264
Rhipocephalin|C09714	394.2224888	-1	[M+NH4]+	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	202.3770403
Rishitin|C09715	223.1692801	-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	154.9126644
Rishitin|C09715	205.1586801	-1	[M+H-H2O]+	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	151.0877013
Rishitin|C09715	245.1512801	-1	[M+Na]+	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	159.4918127
Rishitin|C09715	240.1958801	-1	[M+NH4]+	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	158.4681704
Roridin A|C09716	533.2745332	-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	226.2829184
Roridin A|C09716	515.2639332	-1	[M+H-H2O]+	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	224.8475135
Roridin A|C09716	555.2565332	-1	[M+Na]+	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	227.9520261
Roridin A|C09716	550.3011332	-1	[M+NH4]+	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	227.5837094
Rugosal A|C09717	267.1591094	-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	163.1254212
Rugosal A|C09717	249.1485094	-1	[M+H-H2O]+	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	159.629829
Rugosal A|C09717	289.1411094	-1	[M+Na]+	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	167.3014706
Rugosal A|C09717	284.1857094	-1	[M+NH4]+	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	166.3687944
beta-Santalene|C09718	205.195101	-1	[M+H]+	PGBNIHXXFQBCPU-ILXRZTDVSA-N	C15H24	CC(=CCC[C@@]1([C@H]2CC[C@H](C2)C1=C)C)C	Sesquiterpenoids	149.633958
beta-Santalene|C09718	187.184501	-1	[M+H-H2O]+	PGBNIHXXFQBCPU-ILXRZTDVSA-N	C15H24	CC(=CCC[C@@]1([C@H]2CC[C@H](C2)C1=C)C)C	Sesquiterpenoids	145.7872128
beta-Santalene|C09718	227.177101	-1	[M+Na]+	PGBNIHXXFQBCPU-ILXRZTDVSA-N	C15H24	CC(=CCC[C@@]1([C@H]2CC[C@H](C2)C1=C)C)C	Sesquiterpenoids	154.2429245
beta-Santalene|C09718	222.221701	-1	[M+NH4]+	PGBNIHXXFQBCPU-ILXRZTDVSA-N	C15H24	CC(=CCC[C@@]1([C@H]2CC[C@H](C2)C1=C)C)C	Sesquiterpenoids	153.2122514
alpha-Santalol|C09719	221.1900156	-1	[M+H]+	PDEQKAVEYSOLJX-YHYXMXQVSA-N	C15H24O	C/C(=C/CCC1(C2CC3C1(C3C2)C)C)/CO	Sesquiterpenoids	152.7265645
alpha-Santalol|C09719	203.1794156	-1	[M+H-H2O]+	PDEQKAVEYSOLJX-YHYXMXQVSA-N	C15H24O	C/C(=C/CCC1(C2CC3C1(C3C2)C)C)/CO	Sesquiterpenoids	149.1390615
alpha-Santalol|C09719	243.1720156	-1	[M+Na]+	PDEQKAVEYSOLJX-YHYXMXQVSA-N	C15H24O	C/C(=C/CCC1(C2CC3C1(C3C2)C)C)/CO	Sesquiterpenoids	157.0180955
alpha-Santalol|C09719	238.2166156	-1	[M+NH4]+	PDEQKAVEYSOLJX-YHYXMXQVSA-N	C15H24O	C/C(=C/CCC1(C2CC3C1(C3C2)C)C)/CO	Sesquiterpenoids	156.0590744
beta-Santalol|C09720	221.1900156	-1	[M+H]+	OJYKYCDSGQGTRJ-WZUFQYTHSA-N	C15H24O	C/C(=C/CCC1(C2CCC(C2)C1=C)C)/CO	Sesquiterpenoids	154.2854471
beta-Santalol|C09720	203.1794156	-1	[M+H-H2O]+	OJYKYCDSGQGTRJ-WZUFQYTHSA-N	C15H24O	C/C(=C/CCC1(C2CCC(C2)C1=C)C)/CO	Sesquiterpenoids	150.5864871
beta-Santalol|C09720	243.1720156	-1	[M+Na]+	OJYKYCDSGQGTRJ-WZUFQYTHSA-N	C15H24O	C/C(=C/CCC1(C2CCC(C2)C1=C)C)/CO	Sesquiterpenoids	158.712931
beta-Santalol|C09720	238.2166156	-1	[M+NH4]+	OJYKYCDSGQGTRJ-WZUFQYTHSA-N	C15H24O	C/C(=C/CCC1(C2CCC(C2)C1=C)C)/CO	Sesquiterpenoids	157.723272
Sclerosporin|C09721	235.1692801	-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	154.964952
Sclerosporin|C09721	217.1586801	-1	[M+H-H2O]+	WMNZIVZTRJKKHL-MBNYWOFBSA-N	C15H22O2	CC1=C[C@H]2[C@@H](CC1)C(=CC[C@@H]2C(C)C)C(=O)O	Sesquiterpenoids	151.2250357
Sclerosporin|C09721	257.1512801	-1	[M+Na]+	WMNZIVZTRJKKHL-MBNYWOFBSA-N	C15H22O2	CC1=C[C@H]2[C@@H](CC1)C(=CC[C@@H]2C(C)C)C(=O)O	Sesquiterpenoids	159.4403581
Sclerosporin|C09721	252.1958801	-1	[M+NH4]+	WMNZIVZTRJKKHL-MBNYWOFBSA-N	C15H22O2	CC1=C[C@H]2[C@@H](CC1)C(=CC[C@@H]2C(C)C)C(=O)O	Sesquiterpenoids	158.4400942
Seiricardine A|C09722	239.2005803	-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	156.7418211
Seiricardine A|C09722	221.1899803	-1	[M+H-H2O]+	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	153.1360756
Seiricardine A|C09722	261.1825803	-1	[M+Na]+	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	161.0540063
Seiricardine A|C09722	256.2271803	-1	[M+NH4]+	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	160.0904828
beta-Selinene|C09723	205.195101	-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	149.5690379
beta-Selinene|C09723	187.184501	-1	[M+H-H2O]+	YOVSPTNQHMDJAG-QLFBSQMISA-N	C15H24	CC(=C)[C@@H]1CC[C@]2(CCCC(=C)[C@@H]2C1)C	Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids	145.6120472
beta-Selinene|C09723	227.177101	-1	[M+Na]+	YOVSPTNQHMDJAG-QLFBSQMISA-N	C15H24	CC(=C)[C@@H]1CC[C@]2(CCCC(=C)[C@@H]2C1)C	Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids	154.3124444
beta-Selinene|C09723	222.221701	-1	[M+NH4]+	YOVSPTNQHMDJAG-QLFBSQMISA-N	C15H24	CC(=C)[C@@H]1CC[C@]2(CCCC(=C)[C@@H]2C1)C	Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids	153.2514777
Lonchocarpol A|C09724	409.2009742	-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	202.9962907
Lonchocarpol A|C09724	391.1903742	-1	[M+H-H2O]+	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	200.3830589
Lonchocarpol A|C09724	431.1829742	-1	[M+Na]+	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	206.0960136
Lonchocarpol A|C09724	426.2275742	-1	[M+NH4]+	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	205.4058883
Shiromodiol diacetate|C09725	339.2166243	-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	182.4877792
Shiromodiol diacetate|C09725	321.2060243	-1	[M+H-H2O]+	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	179.646733
Shiromodiol diacetate|C09725	361.1986243	-1	[M+Na]+	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	185.8649957
Shiromodiol diacetate|C09725	356.2432243	-1	[M+NH4]+	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	185.1123779
Dracorubin|C09726	489.1696741	-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	224.3115797
Dracorubin|C09726	471.1590741	-1	[M+H-H2O]+	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	221.9843411
Dracorubin|C09726	511.1516741	-1	[M+Na]+	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	227.0630244
Dracorubin|C09726	506.1962741	-1	[M+NH4]+	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	226.4513264
alpha-Sinensal|C09729	219.1743655	-1	[M+H]+	PFSTYGCNVAVZBK-JQGMZEBDSA-N	C15H22O	C/C(=C\C/C=C(\C)/C=C)/CC/C=C(\C)/C=O	Sesquiterpenoids	157.1291588
alpha-Sinensal|C09729	201.1637655	-1	[M+H-H2O]+	PFSTYGCNVAVZBK-JQGMZEBDSA-N	C15H22O	C/C(=C\C/C=C(\C)/C=C)/CC/C=C(\C)/C=O	Sesquiterpenoids	153.45701
alpha-Sinensal|C09729	241.1563655	-1	[M+Na]+	PFSTYGCNVAVZBK-JQGMZEBDSA-N	C15H22O	C/C(=C\C/C=C(\C)/C=C)/CC/C=C(\C)/C=O	Sesquiterpenoids	161.5278095
alpha-Sinensal|C09729	236.2009655	-1	[M+NH4]+	PFSTYGCNVAVZBK-JQGMZEBDSA-N	C15H22O	C/C(=C\C/C=C(\C)/C=C)/CC/C=C(\C)/C=O	Sesquiterpenoids	160.5442764
beta-Sinensal|C09730	219.1743655	-1	[M+H]+	NOPLRNXKHZRXHT-YFVJMOTDSA-N	C15H22O	C/C(=C\CCC(=C)C=C)/CC/C=C(\C)/C=O	Sesquiterpenoids	158.0164908
beta-Sinensal|C09730	201.1637655	-1	[M+H-H2O]+	NOPLRNXKHZRXHT-YFVJMOTDSA-N	C15H22O	C/C(=C\CCC(=C)C=C)/CC/C=C(\C)/C=O	Sesquiterpenoids	154.3682856
beta-Sinensal|C09730	241.1563655	-1	[M+Na]+	NOPLRNXKHZRXHT-YFVJMOTDSA-N	C15H22O	C/C(=C\CCC(=C)C=C)/CC/C=C(\C)/C=O	Sesquiterpenoids	162.3858374
beta-Sinensal|C09730	236.2009655	-1	[M+NH4]+	NOPLRNXKHZRXHT-YFVJMOTDSA-N	C15H22O	C/C(=C\CCC(=C)C=C)/CC/C=C(\C)/C=O	Sesquiterpenoids	161.4089176
Epigallocatechin 3-gallate|C09731	459.0922115	-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	204.9455088
Epigallocatechin 3-gallate|C09731	441.0816115	-1	[M+H-H2O]+	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	202.548918
Epigallocatechin 3-gallate|C09731	481.0742115	-1	[M+Na]+	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	207.7762674
Epigallocatechin 3-gallate|C09731	476.1188115	-1	[M+NH4]+	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	207.1472042
Eriocitrin|C09732	597.1814206	-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	231.2146414
Eriocitrin|C09732	579.1708206	-1	[M+H-H2O]+	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	230.0379348
Eriocitrin|C09732	619.1634206	-1	[M+Na]+	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	232.5641983
Eriocitrin|C09732	614.2080206	-1	[M+NH4]+	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	232.2682742
Sirenin|C09733	237.1849302	-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	157.986635
Sirenin|C09733	219.1743302	-1	[M+H-H2O]+	BOEUJLMNWCJKHN-KSMMAEIZSA-N	C15H24O2	C/C(=C\CC[C@@]1([C@@H]2[C@H]1C=C(CC2)CO)C)/CO	Sesquiterpenoids	154.4085987
Sirenin|C09733	259.1669302	-1	[M+Na]+	BOEUJLMNWCJKHN-KSMMAEIZSA-N	C15H24O2	C/C(=C\CC[C@@]1([C@@H]2[C@H]1C=C(CC2)CO)C)/CO	Sesquiterpenoids	162.2652724
Sirenin|C09733	254.2115302	-1	[M+NH4]+	BOEUJLMNWCJKHN-KSMMAEIZSA-N	C15H24O2	C/C(=C\CC[C@@]1([C@@H]2[C@H]1C=C(CC2)CO)C)/CO	Sesquiterpenoids	161.3092851
Farrerol|C09734	301.1070737	-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	170.844444
Farrerol|C09734	283.0964737	-1	[M+H-H2O]+	DYHOLQACRGJEHX-ZDUSSCGKSA-N	C17H16O5	CC1=C(C2=C(C(=C1O)C)O[C@@H](CC2=O)C3=CC=C(C=C3)O)O	Flavanones	167.2725669
Farrerol|C09734	323.0890737	-1	[M+Na]+	DYHOLQACRGJEHX-ZDUSSCGKSA-N	C17H16O5	CC1=C(C2=C(C(=C1O)C)O[C@@H](CC2=O)C3=CC=C(C=C3)O)O	Flavanones	175.1111008
Farrerol|C09734	318.1336737	-1	[M+NH4]+	DYHOLQACRGJEHX-ZDUSSCGKSA-N	C17H16O5	CC1=C(C2=C(C(=C1O)C)O[C@@H](CC2=O)C3=CC=C(C=C3)O)O	Flavanones	174.1582379
Fisetinidol|C09735	275.0914237	-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	165.0306986
Fisetinidol|C09735	257.0808237	-1	[M+H-H2O]+	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	161.2297937
Fisetinidol|C09735	297.0734237	-1	[M+Na]+	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	169.5773965
Fisetinidol|C09735	292.1180237	-1	[M+NH4]+	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	168.5613615
Fisetinidol-4beta-ol|C09736	291.0863383	-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	168.9053468
Fisetinidol-4beta-ol|C09736	273.0757383	-1	[M+H-H2O]+	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	165.2250721
Fisetinidol-4beta-ol|C09736	313.0683383	-1	[M+Na]+	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	173.3041079
Fisetinidol-4beta-ol|C09736	308.1129383	-1	[M+NH4]+	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	172.3214866
Solavetivone|C09737	219.1743655	-1	[M+H]+	FGCUSSRGQNHZRW-UMVBOHGHSA-N	C15H22O	C[C@@H]1CC(=O)C=C([C@]12CC[C@H](C2)C(=C)C)C	Sesquiterpenoids	151.5933463
Solavetivone|C09737	201.1637655	-1	[M+H-H2O]+	FGCUSSRGQNHZRW-UMVBOHGHSA-N	C15H22O	C[C@@H]1CC(=O)C=C([C@]12CC[C@H](C2)C(=C)C)C	Sesquiterpenoids	147.7016265
Solavetivone|C09737	241.1563655	-1	[M+Na]+	FGCUSSRGQNHZRW-UMVBOHGHSA-N	C15H22O	C[C@@H]1CC(=O)C=C([C@]12CC[C@H](C2)C(=C)C)C	Sesquiterpenoids	156.2556645
Solavetivone|C09737	236.2009655	-1	[M+NH4]+	FGCUSSRGQNHZRW-UMVBOHGHSA-N	C15H22O	C[C@@H]1CC(=O)C=C([C@]12CC[C@H](C2)C(=C)C)C	Sesquiterpenoids	155.213112
T-2 Toxin|C09738	467.2275829	-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	207.3566017
T-2 Toxin|C09738	449.2169829	-1	[M+H-H2O]+	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	205.5769776
T-2 Toxin|C09738	489.2095829	-1	[M+Na]+	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	209.4418195
T-2 Toxin|C09738	484.2541829	-1	[M+NH4]+	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	208.9800943
Tetradymol|C09739	235.1692801	-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	154.864155
Tetradymol|C09739	217.1586801	-1	[M+H-H2O]+	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	151.0275559
Tetradymol|C09739	257.1512801	-1	[M+Na]+	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	159.4583646
Tetradymol|C09739	252.1958801	-1	[M+NH4]+	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	158.4312436
Thujopsene|C09740	205.195101	-1	[M+H]+	WXQGPFZDVCRBME-QEJZJMRPSA-N	C15H24	CC1=CC[C@@]2(CCCC([C@]23[C@H]1C3)(C)C)C	Sesquiterpenoids	147.8067403
Thujopsene|C09740	187.184501	-1	[M+H-H2O]+	WXQGPFZDVCRBME-QEJZJMRPSA-N	C15H24	CC1=CC[C@@]2(CCCC([C@]23[C@H]1C3)(C)C)C	Sesquiterpenoids	143.9089013
Thujopsene|C09740	227.177101	-1	[M+Na]+	WXQGPFZDVCRBME-QEJZJMRPSA-N	C15H24	CC1=CC[C@@]2(CCCC([C@]23[C@H]1C3)(C)C)C	Sesquiterpenoids	152.479072
Thujopsene|C09740	222.221701	-1	[M+NH4]+	WXQGPFZDVCRBME-QEJZJMRPSA-N	C15H24	CC1=CC[C@@]2(CCCC([C@]23[C@H]1C3)(C)C)C	Sesquiterpenoids	151.434019
Trichodermin|C09741	293.1747594	-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	170.8638783
Trichodermin|C09741	275.1641594	-1	[M+H-H2O]+	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	167.6314682
Trichodermin|C09741	315.1567594	-1	[M+Na]+	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	174.7192311
Trichodermin|C09741	310.2013594	-1	[M+NH4]+	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	173.8587926
Trichothecin|C09742	333.1696741	-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	180.3916697
Trichothecin|C09742	315.1590741	-1	[M+H-H2O]+	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	177.4929618
Trichothecin|C09742	355.1516741	-1	[M+Na]+	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	183.8393107
Trichothecin|C09742	350.1962741	-1	[M+NH4]+	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	183.0708141
Valerenic acid|C09743	235.1692801	-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	155.5253718
Valerenic acid|C09743	217.1586801	-1	[M+H-H2O]+	FEBNTWHYQKGEIQ-SUKRRCERSA-N	C15H22O2	C[C@@H]1CC[C@H](C2=C(CC[C@H]12)C)/C=C(\C)/C(=O)O	Sesquiterpenoids	151.8091082
Valerenic acid|C09743	257.1512801	-1	[M+Na]+	FEBNTWHYQKGEIQ-SUKRRCERSA-N	C15H22O2	C[C@@H]1CC[C@H](C2=C(CC[C@H]12)C)/C=C(\C)/C(=O)O	Sesquiterpenoids	159.9721325
Valerenic acid|C09743	252.1958801	-1	[M+NH4]+	FEBNTWHYQKGEIQ-SUKRRCERSA-N	C15H22O2	C[C@@H]1CC[C@H](C2=C(CC[C@H]12)C)/C=C(\C)/C(=O)O	Sesquiterpenoids	158.9783042
alpha-Vetivone|C09744	219.1743655	-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	151.1987008
alpha-Vetivone|C09744	201.1637655	-1	[M+H-H2O]+	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	147.3201822
alpha-Vetivone|C09744	241.1563655	-1	[M+Na]+	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	155.8449403
alpha-Vetivone|C09744	236.2009655	-1	[M+NH4]+	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	154.806009
beta-Vetivone|C09745	219.1743655	-1	[M+H]+	ISLOGSAEQNKPGG-DOMZBBRYSA-N	C15H22O	C[C@@H]1CC(=O)C=C([C@@]12CCC(=C(C)C)C2)C	Sesquiterpenoids	151.2285266
beta-Vetivone|C09745	201.1637655	-1	[M+H-H2O]+	ISLOGSAEQNKPGG-DOMZBBRYSA-N	C15H22O	C[C@@H]1CC(=O)C=C([C@@]12CCC(=C(C)C)C2)C	Sesquiterpenoids	147.3413565
beta-Vetivone|C09745	241.1563655	-1	[M+Na]+	ISLOGSAEQNKPGG-DOMZBBRYSA-N	C15H22O	C[C@@H]1CC(=O)C=C([C@@]12CCC(=C(C)C)C2)C	Sesquiterpenoids	155.8853358
beta-Vetivone|C09745	236.2009655	-1	[M+NH4]+	ISLOGSAEQNKPGG-DOMZBBRYSA-N	C15H22O	C[C@@H]1CC(=O)C=C([C@@]12CCC(=C(C)C)C2)C	Sesquiterpenoids	154.8440209
Verrucarin A|C09746	503.2275829	-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	217.257928
Verrucarin A|C09746	485.2169829	-1	[M+H-H2O]+	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	215.5316228
Verrucarin A|C09746	525.2095829	-1	[M+Na]+	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	219.2784658
Verrucarin A|C09746	520.2541829	-1	[M+NH4]+	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	218.8312803
Vomitoxin|C09747	297.1332885	-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	168.1598731
Vomitoxin|C09747	279.1226885	-1	[M+H-H2O]+	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	164.8490829
Vomitoxin|C09747	319.1152885	-1	[M+Na]+	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	172.1089231
Vomitoxin|C09747	314.1598885	-1	[M+NH4]+	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	171.2275526
Warburganal|C09748	251.1641947	-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	158.5859936
Warburganal|C09748	233.1535947	-1	[M+H-H2O]+	QGMWDUUHVVLHNP-AEGPPILISA-N	C15H22O3	C[C@]12CCCC([C@@H]1CC=C([C@@]2(C=O)O)C=O)(C)C	Tertiary alcohols	155.0234426
Warburganal|C09748	273.1461947	-1	[M+Na]+	QGMWDUUHVVLHNP-AEGPPILISA-N	C15H22O3	C[C@]12CCCC([C@@H]1CC=C([C@@]2(C=O)O)C=O)(C)C	Tertiary alcohols	162.8457186
Warburganal|C09748	268.1907947	-1	[M+NH4]+	QGMWDUUHVVLHNP-AEGPPILISA-N	C15H22O3	C[C@]12CCCC([C@@H]1CC=C([C@@]2(C=O)O)C=O)(C)C	Tertiary alcohols	161.8939946
Zingiberene|C09750	205.195101	-1	[M+H]+	KKOXKGNSUHTUBV-LSDHHAIUSA-N	C15H24	CC1=CC[C@@H](C=C1)[C@@H](C)CCC=C(C)C	Sesquiterpenoids	149.1821645
Zingiberene|C09750	187.184501	-1	[M+H-H2O]+	KKOXKGNSUHTUBV-LSDHHAIUSA-N	C15H24	CC1=CC[C@@H](C=C1)[C@@H](C)CCC=C(C)C	Sesquiterpenoids	145.1807023
Zingiberene|C09750	227.177101	-1	[M+Na]+	KKOXKGNSUHTUBV-LSDHHAIUSA-N	C15H24	CC1=CC[C@@H](C=C1)[C@@H](C)CCC=C(C)C	Sesquiterpenoids	153.9806533
Zingiberene|C09750	222.221701	-1	[M+NH4]+	KKOXKGNSUHTUBV-LSDHHAIUSA-N	C15H24	CC1=CC[C@@H](C=C1)[C@@H](C)CCC=C(C)C	Sesquiterpenoids	152.9071929
Garbanzol|C09751	273.0757736	-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	163.7626396
Garbanzol|C09751	255.0651736	-1	[M+H-H2O]+	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	159.9031028
Garbanzol|C09751	295.0577736	-1	[M+Na]+	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	168.3809182
Garbanzol|C09751	290.1023736	-1	[M+NH4]+	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	167.3487462
Glabranin|C09752	325.1434593	-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	179.8147556
Glabranin|C09752	307.1328593	-1	[M+H-H2O]+	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	176.3927679
Glabranin|C09752	347.1254593	-1	[M+Na]+	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	183.8991015
Glabranin|C09752	342.1700593	-1	[M+NH4]+	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	182.9872715
Glepidotin B|C09753	341.1383739	-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	183.7478741
Glepidotin B|C09753	323.1277739	-1	[M+H-H2O]+	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	180.4478153
Glepidotin B|C09753	363.1203739	-1	[M+Na]+	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	187.6828375
Glepidotin B|C09753	358.1649739	-1	[M+NH4]+	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	186.8047337
Glycyphyllin|C09754	421.1493325	-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	200.8979794
Glycyphyllin|C09754	403.1387325	-1	[M+H-H2O]+	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	198.3680391
Glycyphyllin|C09754	443.1313325	-1	[M+Na]+	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	203.8920942
Glycyphyllin|C09754	438.1759325	-1	[M+NH4]+	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	203.226153
Hesperidin|C09755	611.1970707	-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	235.013156
Hesperidin|C09755	593.1864707	-1	[M+H-H2O]+	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	233.9267331
Hesperidin|C09755	633.1790707	-1	[M+Na]+	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	236.2537497
Hesperidin|C09755	628.2236707	-1	[M+NH4]+	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	235.9822688
Homoeriodictyol|C09756	303.0863383	-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	170.3369386
Homoeriodictyol|C09756	285.0757383	-1	[M+H-H2O]+	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	166.7080809
Homoeriodictyol|C09756	325.0683383	-1	[M+Na]+	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	174.6727509
Homoeriodictyol|C09756	320.1129383	-1	[M+NH4]+	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	173.7043367
7-Hydroxyflavan|C09757	227.1066798	-1	[M+H]+	KFUMHIDDQQILEL-AWEZNQCLSA-N	C15H14O2	C1CC2=C(C=C(C=C2)O)O[C@@H]1C3=CC=CC=C3	7-hydroxyflavonoids	153.2283367
7-Hydroxyflavan|C09757	209.0960798	-1	[M+H-H2O]+	KFUMHIDDQQILEL-AWEZNQCLSA-N	C15H14O2	C1CC2=C(C=C(C=C2)O)O[C@@H]1C3=CC=CC=C3	7-hydroxyflavonoids	149.0056671
7-Hydroxyflavan|C09757	249.0886798	-1	[M+Na]+	KFUMHIDDQQILEL-AWEZNQCLSA-N	C15H14O2	C1CC2=C(C=C(C=C2)O)O[C@@H]1C3=CC=CC=C3	7-hydroxyflavonoids	158.2924645
7-Hydroxyflavan|C09757	244.1332798	-1	[M+NH4]+	KFUMHIDDQQILEL-AWEZNQCLSA-N	C15H14O2	C1CC2=C(C=C(C=C2)O)O[C@@H]1C3=CC=CC=C3	7-hydroxyflavonoids	157.1595416
Isochamaejasmin|C09758	543.1285971	-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	226.3185686
Isochamaejasmin|C09758	525.1179971	-1	[M+H-H2O]+	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	224.5297297
Isochamaejasmin|C09758	565.1105971	-1	[M+Na]+	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	228.4109874
Isochamaejasmin|C09758	560.1551971	-1	[M+NH4]+	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	227.9480225
Isouvaretin|C09759	379.154024	-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	195.6301787
Isouvaretin|C09759	361.143424	-1	[M+H-H2O]+	WKYGVDYQMIWYES-UHFFFAOYSA-N	C23H22O5	COC1=C(C(=CC(=C1CC2=CC=CC=C2O)O)O)C(=O)CCC3=CC=CC=C3	Linear diarylheptanoids	192.5296469
Isouvaretin|C09759	401.136024	-1	[M+Na]+	WKYGVDYQMIWYES-UHFFFAOYSA-N	C23H22O5	COC1=C(C(=CC(=C1CC2=CC=CC=C2O)O)O)C(=O)CCC3=CC=CC=C3	Linear diarylheptanoids	199.3211887
Isouvaretin|C09759	396.180624	-1	[M+NH4]+	WKYGVDYQMIWYES-UHFFFAOYSA-N	C23H22O5	COC1=C(C(=CC(=C1CC2=CC=CC=C2O)O)O)C(=O)CCC3=CC=CC=C3	Linear diarylheptanoids	198.4981138
Kazinol A|C09760	395.2217097	-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	199.737807
Kazinol A|C09760	377.2111097	-1	[M+H-H2O]+	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	197.0226444
Kazinol A|C09760	417.2037097	-1	[M+Na]+	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	202.9626062
Kazinol A|C09760	412.2483097	-1	[M+NH4]+	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	202.2442237
Kolaflavanone|C09761	589.1340764	-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	237.8517813
Kolaflavanone|C09761	571.1234764	-1	[M+H-H2O]+	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	236.2394678
Kolaflavanone|C09761	611.1160764	-1	[M+Na]+	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	239.7308051
Kolaflavanone|C09761	606.1606764	-1	[M+NH4]+	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	239.3157425
Liquiritigenin|C09762	257.080859	-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	159.5722743
Liquiritigenin|C09762	239.070259	-1	[M+H-H2O]+	FURUXTVZLHCCNA-AWEZNQCLSA-N	C15H12O4	C1[C@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O	Flavanones	155.5849118
Liquiritigenin|C09762	279.062859	-1	[M+Na]+	FURUXTVZLHCCNA-AWEZNQCLSA-N	C15H12O4	C1[C@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O	Flavanones	164.3473962
Liquiritigenin|C09762	274.107459	-1	[M+NH4]+	FURUXTVZLHCCNA-AWEZNQCLSA-N	C15H12O4	C1[C@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O	Flavanones	163.2797909
Manniflavanone|C09763	591.1133409	-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	235.8356713
Manniflavanone|C09763	573.1027409	-1	[M+H-H2O]+	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	234.2327273
Manniflavanone|C09763	613.0953409	-1	[M+Na]+	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	237.7028241
Manniflavanone|C09763	608.1399409	-1	[M+NH4]+	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	237.290479
6-Methoxyaromadendrin 3-O-acetate|C09764	361.0918176	-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	183.9790942
6-Methoxyaromadendrin 3-O-acetate|C09764	343.0812176	-1	[M+H-H2O]+	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	180.8627555
6-Methoxyaromadendrin 3-O-acetate|C09764	383.0738176	-1	[M+Na]+	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	187.6883842
6-Methoxyaromadendrin 3-O-acetate|C09764	378.1184176	-1	[M+NH4]+	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	186.8612874
Agnuside|C09765	467.1548119	-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	206.5920774
Agnuside|C09765	449.1442119	-1	[M+H-H2O]+	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	204.6104132
Agnuside|C09765	489.1368119	-1	[M+Na]+	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	208.9181327
Agnuside|C09765	484.1814119	-1	[M+NH4]+	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	208.4026717
Allamandin|C09766	309.096903	-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	170.2965032
Allamandin|C09766	291.086303	-1	[M+H-H2O]+	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	166.9175024
Allamandin|C09766	331.078903	-1	[M+Na]+	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	174.3277707
Allamandin|C09766	326.123503	-1	[M+NH4]+	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	173.4279657
Amarogentin|C09767	587.1759413	-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	230.271798
Amarogentin|C09767	569.1653413	-1	[M+H-H2O]+	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	228.9767387
Amarogentin|C09767	609.1579413	-1	[M+Na]+	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	231.7645844
Amarogentin|C09767	604.2025413	-1	[M+NH4]+	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	231.4364919
Antirrhinoside|C09768	363.1285971	-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	182.7490975
Antirrhinoside|C09768	345.1179971	-1	[M+H-H2O]+	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	179.9585674
Antirrhinoside|C09768	385.1105971	-1	[M+Na]+	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	186.0611065
Antirrhinoside|C09768	380.1551971	-1	[M+NH4]+	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	185.323527
Asperuloside|C09769	415.1235117	-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	192.7565684
Asperuloside|C09769	397.1129117	-1	[M+H-H2O]+	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	190.3718786
Asperuloside|C09769	437.1055117	-1	[M+Na]+	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	195.5735058
Asperuloside|C09769	432.1501117	-1	[M+NH4]+	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	194.9474937
6-Methoxytaxifolin|C09770	335.0761675	-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	177.7640091
6-Methoxytaxifolin|C09770	317.0655675	-1	[M+H-H2O]+	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	174.4365288
6-Methoxytaxifolin|C09770	357.0581675	-1	[M+Na]+	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	181.7310595
6-Methoxytaxifolin|C09770	352.1027675	-1	[M+NH4]+	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	180.8458562
Aucubin|C09771	347.1336825	-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	179.9600143
Aucubin|C09771	329.1230825	-1	[M+H-H2O]+	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	177.0136156
Aucubin|C09771	369.1156825	-1	[M+Na]+	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	183.4620359
Aucubin|C09771	364.1602825	-1	[M+NH4]+	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	182.6816478
Boschnialactone|C09772	155.1066798	-1	[M+H]+	VGWJUWSHYRJZKH-BWZBUEFSSA-N	C9H14O2	C[C@@H]1CC[C@H]2[C@@H]1COC(=O)C2	Terpene lactones	132.9350898
Boschnialactone|C09772	137.0960798	-1	[M+H-H2O]+	VGWJUWSHYRJZKH-BWZBUEFSSA-N	C9H14O2	C[C@@H]1CC[C@H]2[C@@H]1COC(=O)C2	Terpene lactones	128.3744455
Boschnialactone|C09772	177.0886798	-1	[M+Na]+	VGWJUWSHYRJZKH-BWZBUEFSSA-N	C9H14O2	C[C@@H]1CC[C@H]2[C@@H]1COC(=O)C2	Terpene lactones	138.4160368
Boschnialactone|C09772	172.1332798	-1	[M+NH4]+	VGWJUWSHYRJZKH-BWZBUEFSSA-N	C9H14O2	C[C@@H]1CC[C@H]2[C@@H]1COC(=O)C2	Terpene lactones	137.1887481
Catalpol|C09773	363.1285971	-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	182.2476582
Catalpol|C09773	345.1179971	-1	[M+H-H2O]+	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	179.4506843
Catalpol|C09773	385.1105971	-1	[M+Na]+	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	185.5675183
Catalpol|C09773	380.1551971	-1	[M+NH4]+	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	184.8281704
2'-O-Methylodoratol|C09774	317.1383739	-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	177.4031348
2'-O-Methylodoratol|C09774	299.1277739	-1	[M+H-H2O]+	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	173.9393464
2'-O-Methylodoratol|C09774	339.1203739	-1	[M+Na]+	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	181.538136
2'-O-Methylodoratol|C09774	334.1649739	-1	[M+NH4]+	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	180.614923
Catalposide|C09775	483.1497265	-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	207.7331453
Catalposide|C09775	465.1391265	-1	[M+H-H2O]+	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	205.913609
Catalposide|C09775	505.1317265	-1	[M+Na]+	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	209.8621423
Catalposide|C09775	500.1763265	-1	[M+NH4]+	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	209.3910213
Didrovaltratum|C09776	425.2170182	-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	198.9050163
Didrovaltratum|C09776	407.2064182	-1	[M+H-H2O]+	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	196.9136182
Didrovaltratum|C09776	447.1990182	-1	[M+Na]+	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	201.2469069
Didrovaltratum|C09776	442.2436182	-1	[M+NH4]+	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	200.7274994
Dolichodial|C09777	167.1066798	-1	[M+H]+	BORBLDJNKYHVJP-FXBDTBDDSA-N	C10H14O2	C[C@H]1CC[C@@H]([C@@H]1C=O)C(=C)C=O	Monocyclic monoterpenoids	136.8091365
Dolichodial|C09777	149.0960798	-1	[M+H-H2O]+	BORBLDJNKYHVJP-FXBDTBDDSA-N	C10H14O2	C[C@H]1CC[C@@H]([C@@H]1C=O)C(=C)C=O	Monocyclic monoterpenoids	132.5673716
Dolichodial|C09777	189.0886798	-1	[M+Na]+	BORBLDJNKYHVJP-FXBDTBDDSA-N	C10H14O2	C[C@H]1CC[C@@H]([C@@H]1C=O)C(=C)C=O	Monocyclic monoterpenoids	141.9002642
Dolichodial|C09777	184.1332798	-1	[M+NH4]+	BORBLDJNKYHVJP-FXBDTBDDSA-N	C10H14O2	C[C@H]1CC[C@@H]([C@@H]1C=O)C(=C)C=O	Monocyclic monoterpenoids	140.7609053
Fulvoplumierin|C09778	245.080859	-1	[M+H]+	RFUJEBHESHKXKW-PRKJJMSOSA-N	C14H12O4	C/C=C/C=C/1\C=CC2=C1C(=O)OC=C2C(=O)OC	Pyranones and derivatives	154.7877499
Fulvoplumierin|C09778	227.070259	-1	[M+H-H2O]+	RFUJEBHESHKXKW-PRKJJMSOSA-N	C14H12O4	C/C=C/C=C/1\C=CC2=C1C(=O)OC=C2C(=O)OC	Pyranones and derivatives	150.8731951
Fulvoplumierin|C09778	267.062859	-1	[M+Na]+	RFUJEBHESHKXKW-PRKJJMSOSA-N	C14H12O4	C/C=C/C=C/1\C=CC2=C1C(=O)OC=C2C(=O)OC	Pyranones and derivatives	159.4749965
Fulvoplumierin|C09778	262.107459	-1	[M+NH4]+	RFUJEBHESHKXKW-PRKJJMSOSA-N	C14H12O4	C/C=C/C=C/1\C=CC2=C1C(=O)OC=C2C(=O)OC	Pyranones and derivatives	158.4271056
Gardenoside|C09779	405.1391618	-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	191.3548807
Gardenoside|C09779	387.1285618	-1	[M+H-H2O]+	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	188.8744574
Gardenoside|C09779	427.1211618	-1	[M+Na]+	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	194.288333
Gardenoside|C09779	422.1657618	-1	[M+NH4]+	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	193.636089
Genipin|C09780	227.0914237	-1	[M+H]+	AZKVWQKMDGGDSV-BCMRRPTOSA-N	C11H14O5	COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)O	Iridoids and derivatives	150.1664426
Genipin|C09780	209.0808237	-1	[M+H-H2O]+	AZKVWQKMDGGDSV-BCMRRPTOSA-N	C11H14O5	COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)O	Iridoids and derivatives	146.2678973
Genipin|C09780	249.0734237	-1	[M+Na]+	AZKVWQKMDGGDSV-BCMRRPTOSA-N	C11H14O5	COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)O	Iridoids and derivatives	154.8344315
Genipin|C09780	244.1180237	-1	[M+NH4]+	AZKVWQKMDGGDSV-BCMRRPTOSA-N	C11H14O5	COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)O	Iridoids and derivatives	153.7908562
Geniposide|C09781	389.1442472	-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	188.9609972
Geniposide|C09781	371.1336472	-1	[M+H-H2O]+	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	186.3976625
Geniposide|C09781	411.1262472	-1	[M+Na]+	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	191.9957667
Geniposide|C09781	406.1708472	-1	[M+NH4]+	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	191.3206737
Gentiopicrin|C09782	357.1180324	-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	183.07285
Gentiopicrin|C09782	339.1074324	-1	[M+H-H2O]+	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	180.132213
Gentiopicrin|C09782	379.1000324	-1	[M+Na]+	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	186.5675828
Gentiopicrin|C09782	374.1446324	-1	[M+NH4]+	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	185.7888615
Harpagoside|C09783	495.186112	-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	215.0083489
Harpagoside|C09783	477.175512	-1	[M+H-H2O]+	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	213.2058211
Harpagoside|C09783	517.168112	-1	[M+Na]+	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	217.1171849
Harpagoside|C09783	512.212712	-1	[M+NH4]+	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	216.6505501
Ipolamiide|C09784	407.1548119	-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	192.2461338
Ipolamiide|C09784	389.1442119	-1	[M+H-H2O]+	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	189.8480989
Ipolamiide|C09784	429.1368119	-1	[M+Na]+	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	195.0796754
Ipolamiide|C09784	424.1814119	-1	[M+NH4]+	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	194.4498906
Iridomyrmecin|C09786	169.1223299	-1	[M+H]+	LYEFRAMOOLOUKA-RBXMUDONSA-N	C10H16O2	C[C@H]1CC[C@H]2[C@@H]1COC(=O)[C@H]2C	Terpene lactones	135.9699175
Iridomyrmecin|C09786	151.1117299	-1	[M+H-H2O]+	LYEFRAMOOLOUKA-RBXMUDONSA-N	C10H16O2	C[C@H]1CC[C@H]2[C@@H]1COC(=O)[C@H]2C	Terpene lactones	131.5567425
Iridomyrmecin|C09786	191.1043299	-1	[M+Na]+	LYEFRAMOOLOUKA-RBXMUDONSA-N	C10H16O2	C[C@H]1CC[C@H]2[C@@H]1COC(=O)[C@H]2C	Terpene lactones	141.2699164
Iridomyrmecin|C09786	186.1489299	-1	[M+NH4]+	LYEFRAMOOLOUKA-RBXMUDONSA-N	C10H16O2	C[C@H]1CC[C@H]2[C@@H]1COC(=O)[C@H]2C	Terpene lactones	140.083507
Isoplumericin|C09787	291.0863383	-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	166.3358676
Isoplumericin|C09787	273.0757383	-1	[M+H-H2O]+	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	162.7899293
Isoplumericin|C09787	313.0683383	-1	[M+Na]+	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	170.5713563
Isoplumericin|C09787	308.1129383	-1	[M+NH4]+	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	169.6254728
Monotropein|C09788	391.1235117	-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	186.9562111
Monotropein|C09788	373.1129117	-1	[M+H-H2O]+	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	184.3552961
Monotropein|C09788	413.1055117	-1	[M+Na]+	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	190.0364927
Monotropein|C09788	408.1501117	-1	[M+NH4]+	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	189.3511747
Naringin|C09789	581.186506	-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	229.6131557
Naringin|C09789	563.175906	-1	[M+H-H2O]+	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	228.3197595
Naringin|C09789	603.168506	-1	[M+Na]+	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	231.1042442
Naringin|C09789	598.213106	-1	[M+NH4]+	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	230.776503
(+)-Neomatatabiol|C09790	171.13798	-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	136.6123424
(+)-Neomatatabiol|C09790	153.12738	-1	[M+H-H2O]+	DUQRVHURUWMFMN-CHHOWFRJSA-N	C10H18O2	C[C@H]1CC[C@H]2[C@@H]1[C@H](OC[C@H]2C)O	Iridoids and derivatives	132.2072816
(+)-Neomatatabiol|C09790	193.11998	-1	[M+Na]+	DUQRVHURUWMFMN-CHHOWFRJSA-N	C10H18O2	C[C@H]1CC[C@H]2[C@@H]1[C@H](OC[C@H]2C)O	Iridoids and derivatives	141.9023834
(+)-Neomatatabiol|C09790	188.16458	-1	[M+NH4]+	DUQRVHURUWMFMN-CHHOWFRJSA-N	C10H18O2	C[C@H]1CC[C@H]2[C@@H]1[C@H](OC[C@H]2C)O	Iridoids and derivatives	140.7182237
Nepetalactone cis-trans-form|C09791	167.1066798	-1	[M+H]+	ZDKZHVNKFOXMND-NBEYISGCSA-N	C10H14O2	C[C@H]1CC[C@H]2[C@@H]1C(=O)OC=C2C	Terpene lactones	134.9035877
Nepetalactone cis-trans-form|C09791	149.0960798	-1	[M+H-H2O]+	ZDKZHVNKFOXMND-NBEYISGCSA-N	C10H14O2	C[C@H]1CC[C@H]2[C@@H]1C(=O)OC=C2C	Terpene lactones	130.4264134
Nepetalactone cis-trans-form|C09791	189.0886798	-1	[M+Na]+	ZDKZHVNKFOXMND-NBEYISGCSA-N	C10H14O2	C[C@H]1CC[C@H]2[C@@H]1C(=O)OC=C2C	Terpene lactones	140.2818377
Nepetalactone cis-trans-form|C09791	184.1332798	-1	[M+NH4]+	ZDKZHVNKFOXMND-NBEYISGCSA-N	C10H14O2	C[C@H]1CC[C@H]2[C@@H]1C(=O)OC=C2C	Terpene lactones	139.0777762
Narirutin|C09793	581.186506	-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	229.6688572
Narirutin|C09793	563.175906	-1	[M+H-H2O]+	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	228.4017685
Narirutin|C09793	603.168506	-1	[M+Na]+	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	231.1281141
Narirutin|C09793	598.213106	-1	[M+NH4]+	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	230.8075217
Oleuropein|C09794	541.1915913	-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	222.659509
Oleuropein|C09794	523.1809913	-1	[M+H-H2O]+	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	221.1898904
Oleuropein|C09794	563.1735913	-1	[M+Na]+	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	224.363886
Oleuropein|C09794	558.2181913	-1	[M+NH4]+	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	223.9882407
Paederoside|C09795	447.0955827	-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	197.8061557
Paederoside|C09795	429.0849827	-1	[M+H-H2O]+	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	195.7127882
Paederoside|C09795	469.0775827	-1	[M+Na]+	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	200.2683882
Paederoside|C09795	464.1221827	-1	[M+NH4]+	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	199.7222473
Plumieride|C09797	471.1497265	-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	207.3568945
Plumieride|C09797	453.1391265	-1	[M+H-H2O]+	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	205.2299169
Plumieride|C09797	493.1317265	-1	[M+Na]+	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	209.8600499
Plumieride|C09797	488.1763265	-1	[M+NH4]+	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	209.3046919
Scandoside methyl ester|C09798	405.1391618	-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	191.5293806
Scandoside methyl ester|C09798	387.1285618	-1	[M+H-H2O]+	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	189.0670296
Scandoside methyl ester|C09798	427.1211618	-1	[M+Na]+	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	194.4407792
Scandoside methyl ester|C09798	422.1657618	-1	[M+NH4]+	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	193.7935061
Specionin|C09799	395.170068	-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	192.1116979
Specionin|C09799	377.159468	-1	[M+H-H2O]+	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	189.5966754
Specionin|C09799	417.152068	-1	[M+Na]+	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	195.0886803
Specionin|C09799	412.196668	-1	[M+NH4]+	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	194.4264997
Swertiamarin|C09800	375.1285971	-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	185.8429382
Swertiamarin|C09800	357.1179971	-1	[M+H-H2O]+	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	183.0640853
Swertiamarin|C09800	397.1105971	-1	[M+Na]+	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	189.1402407
Swertiamarin|C09800	392.1551971	-1	[M+NH4]+	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	188.4060189
Valtratum|C09801	423.2013682	-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	198.202169
Valtratum|C09801	405.1907682	-1	[M+H-H2O]+	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	196.1274039
Valtratum|C09801	445.1833682	-1	[M+Na]+	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	200.645264
Valtratum|C09801	440.2279682	-1	[M+NH4]+	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	200.1030961
Verbenalin|C09802	389.1442472	-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	188.6424473
Verbenalin|C09802	371.1336472	-1	[M+H-H2O]+	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	186.0880665
Verbenalin|C09802	411.1262472	-1	[M+Na]+	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	191.6664714
Verbenalin|C09802	406.1708472	-1	[M+NH4]+	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	190.993783
Neoastilbin|C09803	451.1235117	-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	204.5489509
Neoastilbin|C09803	433.1129117	-1	[M+H-H2O]+	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	202.1672348
Neoastilbin|C09803	473.1055117	-1	[M+Na]+	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	207.3620301
Neoastilbin|C09803	468.1501117	-1	[M+NH4]+	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	206.736907
cis-trans-Nepetalactol|C09804	169.1223299	-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	136.2984529
cis-trans-Nepetalactol|C09804	151.1117299	-1	[M+H-H2O]+	OJGPEAXUHQRLNC-JZKKDOLYSA-N	C10H16O2	C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C)O	Iridoids and derivatives	131.8472734
cis-trans-Nepetalactol|C09804	191.1043299	-1	[M+Na]+	OJGPEAXUHQRLNC-JZKKDOLYSA-N	C10H16O2	C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C)O	Iridoids and derivatives	141.6447975
cis-trans-Nepetalactol|C09804	186.1489299	-1	[M+NH4]+	OJGPEAXUHQRLNC-JZKKDOLYSA-N	C10H16O2	C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C)O	Iridoids and derivatives	140.4479449
Neoeriocitrin|C09805	597.1814206	-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	231.1971396
Neoeriocitrin|C09805	579.1708206	-1	[M+H-H2O]+	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	229.9944402
Neoeriocitrin|C09805	619.1634206	-1	[M+Na]+	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	232.5781398
Neoeriocitrin|C09805	614.2080206	-1	[M+NH4]+	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	232.2751549
Neohesperidin|C09806	611.1970707	-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	234.9816279
Neohesperidin|C09806	593.1864707	-1	[M+H-H2O]+	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	233.8688597
Neohesperidin|C09806	633.1790707	-1	[M+Na]+	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	236.2540866
Neohesperidin|C09806	628.2236707	-1	[M+NH4]+	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	235.9754506
Odoratol|C09807	303.1227238	-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	173.3854962
Odoratol|C09807	285.1121238	-1	[M+H-H2O]+	PPOABILDHKLUET-UHFFFAOYSA-N	C17H18O5	COC1=CC=C(C=C1)CC(C(=O)C2=C(C=C(C=C2)OC)O)O	2'-Hydroxy-dihydrochalcones	169.819833
Odoratol|C09807	325.1047238	-1	[M+Na]+	PPOABILDHKLUET-UHFFFAOYSA-N	C17H18O5	COC1=CC=C(C=C1)CC(C(=O)C2=C(C=C(C=C2)OC)O)O	2'-Hydroxy-dihydrochalcones	177.6445867
Odoratol|C09807	320.1493238	-1	[M+NH4]+	PPOABILDHKLUET-UHFFFAOYSA-N	C17H18O5	COC1=CC=C(C=C1)CC(C(=O)C2=C(C=C(C=C2)OC)O)O	2'-Hydroxy-dihydrochalcones	176.6934274
Phellamurin|C09808	519.186112	-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	222.8496536
Phellamurin|C09808	501.175512	-1	[M+H-H2O]+	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	220.9784304
Phellamurin|C09808	541.168112	-1	[M+Na]+	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	225.0434771
Phellamurin|C09808	536.212712	-1	[M+NH4]+	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	224.5575734
Cyclohex-2,5-diene-1-carboxyl-CoA|C09809	874.1643741	-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	260.7672999
Cyclohex-2,5-diene-1-carboxyl-CoA|C09809	856.1537741	-1	[M+H-H2O]+	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	261.1671165
Cyclohex-2,5-diene-1-carboxyl-CoA|C09809	896.1463741	-1	[M+Na]+	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	260.2154628
Cyclohex-2,5-diene-1-carboxyl-CoA|C09809	891.1909741	-1	[M+NH4]+	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	260.3459467
Cyclohex-1,4-diene-1-carboxyl-CoA|C09810	874.1643741	-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	259.8228479
Cyclohex-1,4-diene-1-carboxyl-CoA|C09810	856.1537741	-1	[M+H-H2O]+	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	260.2359186
Cyclohex-1,4-diene-1-carboxyl-CoA|C09810	896.1463741	-1	[M+Na]+	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	259.2551579
Cyclohex-1,4-diene-1-carboxyl-CoA|C09810	891.1909741	-1	[M+NH4]+	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	259.3891843
Cyclohex-1-ene-1-carboxyl-CoA|C09811	876.1800242	-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	259.0179605
Cyclohex-1-ene-1-carboxyl-CoA|C09811	858.1694242	-1	[M+H-H2O]+	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	259.4664219
Cyclohex-1-ene-1-carboxyl-CoA|C09811	898.1620242	-1	[M+Na]+	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	258.4080649
Cyclohex-1-ene-1-carboxyl-CoA|C09811	893.2066242	-1	[M+NH4]+	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	258.5515102
2-Hydroxycyclohexane-1-carboxyl-CoA|C09812	894.1905889	-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	260.8780927
2-Hydroxycyclohexane-1-carboxyl-CoA|C09812	876.1799889	-1	[M+H-H2O]+	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	261.406055
2-Hydroxycyclohexane-1-carboxyl-CoA|C09812	916.1725889	-1	[M+Na]+	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	260.1728488
2-Hydroxycyclohexane-1-carboxyl-CoA|C09812	911.2171889	-1	[M+NH4]+	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	260.3376253
2-Ketocyclohexane-1-carboxyl-CoA|C09813	892.1749388	-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	259.7668955
2-Ketocyclohexane-1-carboxyl-CoA|C09813	874.1643388	-1	[M+H-H2O]+	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	260.2739097
2-Ketocyclohexane-1-carboxyl-CoA|C09813	914.1569388	-1	[M+Na]+	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	259.0867633
2-Ketocyclohexane-1-carboxyl-CoA|C09813	909.2015388	-1	[M+NH4]+	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	259.2459229
Benzonitrile|C09814	104.0494992	-1	[M+H]+	JFDZBHWFFUWGJE-UHFFFAOYSA-N	C7H5N	C1=CC=C(C=C1)C#N	Benzonitriles	119.4755791
Benzonitrile|C09814	86.0388992	-1	[M+H-H2O]+	JFDZBHWFFUWGJE-UHFFFAOYSA-N	C7H5N	C1=CC=C(C=C1)C#N	Benzonitriles	114.4438816
Benzonitrile|C09814	126.0314992	-1	[M+Na]+	JFDZBHWFFUWGJE-UHFFFAOYSA-N	C7H5N	C1=CC=C(C=C1)C#N	Benzonitriles	125.5359541
Benzonitrile|C09814	121.0760992	-1	[M+NH4]+	JFDZBHWFFUWGJE-UHFFFAOYSA-N	C7H5N	C1=CC=C(C=C1)C#N	Benzonitriles	124.177626
Benzamide|C09815	122.0600639	-1	[M+H]+	KXDAEFPNCMNJSK-UHFFFAOYSA-N	C7H7NO	C1=CC=C(C=C1)C(=O)N	Benzamides	125.1778561
Benzamide|C09815	104.0494639	-1	[M+H-H2O]+	KXDAEFPNCMNJSK-UHFFFAOYSA-N	C7H7NO	C1=CC=C(C=C1)C(=O)N	Benzamides	120.3362689
Benzamide|C09815	144.0420639	-1	[M+Na]+	KXDAEFPNCMNJSK-UHFFFAOYSA-N	C7H7NO	C1=CC=C(C=C1)C(=O)N	Benzamides	131.0042184
Benzamide|C09815	139.0866639	-1	[M+NH4]+	KXDAEFPNCMNJSK-UHFFFAOYSA-N	C7H7NO	C1=CC=C(C=C1)C(=O)N	Benzamides	129.6988289
Benzylsuccinate|C09816	209.080859	-1	[M+H]+	GTOFKXZQQDSVFH-SECBINFHSA-N	C11H12O4	C1=CC=C(C=C1)C[C@H](CC(=O)O)C(=O)O	Phenylpropanoic acids	145.3727516
Benzylsuccinate|C09816	191.070259	-1	[M+H-H2O]+	GTOFKXZQQDSVFH-SECBINFHSA-N	C11H12O4	C1=CC=C(C=C1)C[C@H](CC(=O)O)C(=O)O	Phenylpropanoic acids	141.3858287
Benzylsuccinate|C09816	231.062859	-1	[M+Na]+	GTOFKXZQQDSVFH-SECBINFHSA-N	C11H12O4	C1=CC=C(C=C1)C[C@H](CC(=O)O)C(=O)O	Phenylpropanoic acids	150.1500914
Benzylsuccinate|C09816	226.107459	-1	[M+NH4]+	GTOFKXZQQDSVFH-SECBINFHSA-N	C11H12O4	C1=CC=C(C=C1)C[C@H](CC(=O)O)C(=O)O	Phenylpropanoic acids	149.0817257
Benzylsuccinyl-CoA|C09817	958.1855035	-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	272.1088418
Benzylsuccinyl-CoA|C09817	940.1749035	-1	[M+H-H2O]+	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	272.7025171
Benzylsuccinyl-CoA|C09817	980.1675035	-1	[M+Na]+	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	271.3279387
Benzylsuccinyl-CoA|C09817	975.2121035	-1	[M+NH4]+	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	271.5093333
E-Phenylitaconyl-CoA|C09818	956.1698534	-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	272.1998973
E-Phenylitaconyl-CoA|C09818	938.1592534	-1	[M+H-H2O]+	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	272.7681281
E-Phenylitaconyl-CoA|C09818	978.1518534	-1	[M+Na]+	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	271.4491141
E-Phenylitaconyl-CoA|C09818	973.1964534	-1	[M+NH4]+	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	271.6238088
(Hydroxymethylphenyl)succinyl-CoA|C09819	974.1804181	-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	273.1964504
(Hydroxymethylphenyl)succinyl-CoA|C09819	956.1698181	-1	[M+H-H2O]+	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	273.8380661
(Hydroxymethylphenyl)succinyl-CoA|C09819	996.1624181	-1	[M+Na]+	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	272.357913
(Hydroxymethylphenyl)succinyl-CoA|C09819	991.2070181	-1	[M+NH4]+	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	272.5522148
Benzoylsuccinyl-CoA|C09820	972.1647681	-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	272.4632983
Benzoylsuccinyl-CoA|C09820	954.1541681	-1	[M+H-H2O]+	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	273.084085
Benzoylsuccinyl-CoA|C09820	994.1467681	-1	[M+Na]+	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	271.6496374
Benzoylsuccinyl-CoA|C09820	989.1913681	-1	[M+NH4]+	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	271.8383839
6-Oxocyclohex-1-ene-1-carbonyl-CoA|C09821	890.1592887	-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	259.4624286
6-Oxocyclohex-1-ene-1-carbonyl-CoA|C09821	872.1486887	-1	[M+H-H2O]+	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	259.9432636
6-Oxocyclohex-1-ene-1-carbonyl-CoA|C09821	912.1412887	-1	[M+Na]+	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	258.8134552
6-Oxocyclohex-1-ene-1-carbonyl-CoA|C09821	907.1858887	-1	[M+NH4]+	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	258.9656671
Cyclohexane-1-carboxylate|C09822	129.0910297	-1	[M+H]+	NZNMSOFKMUBTKW-UHFFFAOYSA-N	C7H12O2	C1CCC(CC1)C(=O)O	Carboxylic acids	128.8925084
Cyclohexane-1-carboxylate|C09822	111.0804297	-1	[M+H-H2O]+	NZNMSOFKMUBTKW-UHFFFAOYSA-N	C7H12O2	C1CCC(CC1)C(=O)O	Carboxylic acids	124.2702508
Cyclohexane-1-carboxylate|C09822	151.0730297	-1	[M+Na]+	NZNMSOFKMUBTKW-UHFFFAOYSA-N	C7H12O2	C1CCC(CC1)C(=O)O	Carboxylic acids	134.4504363
Cyclohexane-1-carboxylate|C09822	146.1176297	-1	[M+NH4]+	NZNMSOFKMUBTKW-UHFFFAOYSA-N	C7H12O2	C1CCC(CC1)C(=O)O	Carboxylic acids	133.2056262
Cyclohexane-1-carboxyl-CoA|C09823	878.1956743	-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	259.1957134
Cyclohexane-1-carboxyl-CoA|C09823	860.1850743	-1	[M+H-H2O]+	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	259.6712926
Cyclohexane-1-carboxyl-CoA|C09823	900.1776743	-1	[M+Na]+	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	258.5535597
Cyclohexane-1-carboxyl-CoA|C09823	895.2222743	-1	[M+NH4]+	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	258.7041961
2,6-Dihydroxycyclohexane-1-carboxyl-CoA|C09824	910.1855035	-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	262.5876888
2,6-Dihydroxycyclohexane-1-carboxyl-CoA|C09824	892.1749035	-1	[M+H-H2O]+	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	263.1661567
2,6-Dihydroxycyclohexane-1-carboxyl-CoA|C09824	932.1675035	-1	[M+Na]+	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	261.8217032
2,6-Dihydroxycyclohexane-1-carboxyl-CoA|C09824	927.2121035	-1	[M+NH4]+	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	262.000085
2-Hydroxy-6-oxocyclohexane-1-carbonyl-CoA|C09825	908.1698534	-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	261.422136
2-Hydroxy-6-oxocyclohexane-1-carbonyl-CoA|C09825	890.1592534	-1	[M+H-H2O]+	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	261.9812157
2-Hydroxy-6-oxocyclohexane-1-carbonyl-CoA|C09825	930.1518534	-1	[M+Na]+	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	260.6793428
2-Hydroxy-6-oxocyclohexane-1-carbonyl-CoA|C09825	925.1964534	-1	[M+NH4]+	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	260.8525418
Pinobanksin|C09826	273.0757736	-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	163.512158
Pinobanksin|C09826	255.0651736	-1	[M+H-H2O]+	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	159.6333742
Pinobanksin|C09826	295.0577736	-1	[M+Na]+	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	168.1539347
Pinobanksin|C09826	290.1023736	-1	[M+NH4]+	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	167.1164652
Pinocembrin|C09827	257.080859	-1	[M+H]+	URFCJEUYXNAHFI-ZDUSSCGKSA-N	C15H12O4	C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3	Flavanones	159.2241663
Pinocembrin|C09827	239.070259	-1	[M+H-H2O]+	URFCJEUYXNAHFI-ZDUSSCGKSA-N	C15H12O4	C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3	Flavanones	155.2159814
Pinocembrin|C09827	279.062859	-1	[M+Na]+	URFCJEUYXNAHFI-ZDUSSCGKSA-N	C15H12O4	C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3	Flavanones	164.0247125
Pinocembrin|C09827	274.107459	-1	[M+NH4]+	URFCJEUYXNAHFI-ZDUSSCGKSA-N	C15H12O4	C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3	Flavanones	162.9513752
Pinocembrin 7-rhamnosylglucoside|C09828	565.1915913	-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	227.9555822
Pinocembrin 7-rhamnosylglucoside|C09828	547.1809913	-1	[M+H-H2O]+	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	226.5507341
Pinocembrin 7-rhamnosylglucoside|C09828	587.1735913	-1	[M+Na]+	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	229.5819597
Pinocembrin 7-rhamnosylglucoside|C09828	582.2181913	-1	[M+NH4]+	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	229.2237943
Piperaduncin B|C09829	507.2013682	-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	223.6489259
Piperaduncin B|C09829	489.1907682	-1	[M+H-H2O]+	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	221.5932079
Piperaduncin B|C09829	529.1833682	-1	[M+Na]+	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	226.0694014
Piperaduncin B|C09829	524.2279682	-1	[M+NH4]+	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	225.5322663
Poncirin|C09830	595.202156	-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	233.6939079
Poncirin|C09830	577.191556	-1	[M+H-H2O]+	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	232.4865086
Poncirin|C09830	617.184156	-1	[M+Na]+	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	235.0812264
Poncirin|C09830	612.228756	-1	[M+NH4]+	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	234.7767616
5'-Prenylhomoeriodictyol|C09831	371.1489386	-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	190.6215382
5'-Prenylhomoeriodictyol|C09831	353.1383386	-1	[M+H-H2O]+	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	187.5621207
5'-Prenylhomoeriodictyol|C09831	393.1309386	-1	[M+Na]+	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	194.2631931
5'-Prenylhomoeriodictyol|C09831	388.1755386	-1	[M+NH4]+	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	193.4511648
6-Prenylnaringenin|C09832	341.1383739	-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	184.4654169
6-Prenylnaringenin|C09832	323.1277739	-1	[M+H-H2O]+	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	181.2343984
6-Prenylnaringenin|C09832	363.1203739	-1	[M+Na]+	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	188.3162983
6-Prenylnaringenin|C09832	358.1649739	-1	[M+NH4]+	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	187.4571303
Sakuranetin|C09833	287.0914237	-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	167.2307696
Sakuranetin|C09833	269.0808237	-1	[M+H-H2O]+	DJOJDHGQRNZXQQ-AWEZNQCLSA-N	C16H14O5	COC1=CC(=C2C(=O)C[C@H](OC2=C1)C3=CC=C(C=C3)O)O	7-O-methylated flavonoids	163.4909216
Sakuranetin|C09833	309.0734237	-1	[M+Na]+	DJOJDHGQRNZXQQ-AWEZNQCLSA-N	C16H14O5	COC1=CC(=C2C(=O)C[C@H](OC2=C1)C3=CC=C(C=C3)O)O	7-O-methylated flavonoids	171.7026145
Sakuranetin|C09833	304.1180237	-1	[M+NH4]+	DJOJDHGQRNZXQQ-AWEZNQCLSA-N	C16H14O5	COC1=CC(=C2C(=O)C[C@H](OC2=C1)C3=CC=C(C=C3)O)O	7-O-methylated flavonoids	170.7034833
Sanggenon C|C09834	709.2279769	-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	261.7501516
Sanggenon C|C09834	691.2173769	-1	[M+H-H2O]+	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	260.8833596
Sanggenon C|C09834	731.2099769	-1	[M+Na]+	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	262.7318023
Sanggenon C|C09834	726.2545769	-1	[M+NH4]+	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	262.5178125
Ascaridole|C09836	169.1223299	-1	[M+H]+	MGYMHQJELJYRQS-UHFFFAOYSA-N	C10H16O2	CC(C)C12CCC(C=C1)(OO2)C	1,2-dioxanes	134.2983606
Ascaridole|C09836	151.1117299	-1	[M+H-H2O]+	MGYMHQJELJYRQS-UHFFFAOYSA-N	C10H16O2	CC(C)C12CCC(C=C1)(OO2)C	1,2-dioxanes	129.8384887
Ascaridole|C09836	191.1043299	-1	[M+Na]+	MGYMHQJELJYRQS-UHFFFAOYSA-N	C10H16O2	CC(C)C12CCC(C=C1)(OO2)C	1,2-dioxanes	139.6560165
Ascaridole|C09836	186.1489299	-1	[M+NH4]+	MGYMHQJELJYRQS-UHFFFAOYSA-N	C10H16O2	CC(C)C12CCC(C=C1)(OO2)C	1,2-dioxanes	138.4565466
(1S,2R,4S)-(-)-Bornyl acetate|C09837	197.15363	-1	[M+H]+	KGEKLUUHTZCSIP-SQLBVSGCSA-N	C12H20O2	CC(=O)O[C@@H]1CC2CCC1(C2(C)C)C	Bicyclic monoterpenoids	145.2541363
(1S,2R,4S)-(-)-Bornyl acetate|C09837	179.14303	-1	[M+H-H2O]+	KGEKLUUHTZCSIP-SQLBVSGCSA-N	C12H20O2	CC(=O)O[C@@H]1CC2CCC1(C2(C)C)C	Bicyclic monoterpenoids	141.4595849
(1S,2R,4S)-(-)-Bornyl acetate|C09837	219.13563	-1	[M+Na]+	KGEKLUUHTZCSIP-SQLBVSGCSA-N	C12H20O2	CC(=O)O[C@@H]1CC2CCC1(C2(C)C)C	Bicyclic monoterpenoids	149.7981075
(1S,2R,4S)-(-)-Bornyl acetate|C09837	214.18023	-1	[M+NH4]+	KGEKLUUHTZCSIP-SQLBVSGCSA-N	C12H20O2	CC(=O)O[C@@H]1CC2CCC1(C2(C)C)C	Bicyclic monoterpenoids	148.7822105
Car-3-ene|C09839	137.1325006	-1	[M+H]+	BQOFWKZOCNGFEC-DTWKUNHWSA-N	C10H16	CC1=CC[C@H]2[C@@H](C1)C2(C)C	Bicyclic monoterpenoids	126.6511451
Car-3-ene|C09839	119.1219006	-1	[M+H-H2O]+	BQOFWKZOCNGFEC-DTWKUNHWSA-N	C10H16	CC1=CC[C@H]2[C@@H](C1)C2(C)C	Bicyclic monoterpenoids	122.0626883
Car-3-ene|C09839	159.1145006	-1	[M+Na]+	BQOFWKZOCNGFEC-DTWKUNHWSA-N	C10H16	CC1=CC[C@H]2[C@@H](C1)C2(C)C	Bicyclic monoterpenoids	132.1678263
Car-3-ene|C09839	154.1591006	-1	[M+NH4]+	BQOFWKZOCNGFEC-DTWKUNHWSA-N	C10H16	CC1=CC[C@H]2[C@@H](C1)C2(C)C	Bicyclic monoterpenoids	130.9323121
Carvacrol|C09840	151.1117652	-1	[M+H]+	RECUKUPTGUEGMW-UHFFFAOYSA-N	C10H14O	CC1=C(C=C(C=C1)C(C)C)O	Aromatic monoterpenoids	129.3889095
Carvacrol|C09840	133.1011652	-1	[M+H-H2O]+	RECUKUPTGUEGMW-UHFFFAOYSA-N	C10H14O	CC1=C(C=C(C=C1)C(C)C)O	Aromatic monoterpenoids	124.791662
Carvacrol|C09840	173.0937652	-1	[M+Na]+	RECUKUPTGUEGMW-UHFFFAOYSA-N	C10H14O	CC1=C(C=C(C=C1)C(C)C)O	Aromatic monoterpenoids	134.9152631
Carvacrol|C09840	168.1383652	-1	[M+NH4]+	RECUKUPTGUEGMW-UHFFFAOYSA-N	C10H14O	CC1=C(C=C(C=C1)C(C)C)O	Aromatic monoterpenoids	133.677669
Carvone oxide|C09841	167.1066798	-1	[M+H]+	YGMNGQDLUQECTO-SFGNSQDASA-N	C10H14O2	CC(=C)[C@@H]1C[C@@H]2[C@@](O2)(C(=O)C1)C	Oxepanes	136.0459338
Carvone oxide|C09841	149.0960798	-1	[M+H-H2O]+	YGMNGQDLUQECTO-SFGNSQDASA-N	C10H14O2	CC(=C)[C@@H]1C[C@@H]2[C@@](O2)(C(=O)C1)C	Oxepanes	131.708606
Carvone oxide|C09841	189.0886798	-1	[M+Na]+	YGMNGQDLUQECTO-SFGNSQDASA-N	C10H14O2	CC(=C)[C@@H]1C[C@@H]2[C@@](O2)(C(=O)C1)C	Oxepanes	141.2533722
Carvone oxide|C09841	184.1332798	-1	[M+NH4]+	YGMNGQDLUQECTO-SFGNSQDASA-N	C10H14O2	CC(=C)[C@@H]1C[C@@H]2[C@@](O2)(C(=O)C1)C	Oxepanes	140.0878263
Chrysanthemic acid|C09842	169.1223299	-1	[M+H]+	XLOPRKKSAJMMEW-SFYZADRCSA-N	C10H16O2	CC(=C[C@@H]1[C@H](C1(C)C)C(=O)O)C	Monocyclic monoterpenoids	135.2850514
Chrysanthemic acid|C09842	151.1117299	-1	[M+H-H2O]+	XLOPRKKSAJMMEW-SFYZADRCSA-N	C10H16O2	CC(=C[C@@H]1[C@H](C1(C)C)C(=O)O)C	Monocyclic monoterpenoids	131.2797494
Chrysanthemic acid|C09842	191.1043299	-1	[M+Na]+	XLOPRKKSAJMMEW-SFYZADRCSA-N	C10H16O2	CC(=C[C@@H]1[C@H](C1(C)C)C(=O)O)C	Monocyclic monoterpenoids	140.0882149
Chrysanthemic acid|C09842	186.1489299	-1	[M+NH4]+	XLOPRKKSAJMMEW-SFYZADRCSA-N	C10H16O2	CC(=C[C@@H]1[C@H](C1(C)C)C(=O)O)C	Monocyclic monoterpenoids	139.0137055
Chrysanthenone|C09843	151.1117652	-1	[M+H]+	IECBDTGWSQNQID-UHFFFAOYSA-N	C10H14O	CC1=CCC2C(=O)C1C2(C)C	Bicyclic monoterpenoids	130.2279467
Chrysanthenone|C09843	133.1011652	-1	[M+H-H2O]+	IECBDTGWSQNQID-UHFFFAOYSA-N	C10H14O	CC1=CCC2C(=O)C1C2(C)C	Bicyclic monoterpenoids	125.8073058
Chrysanthenone|C09843	173.0937652	-1	[M+Na]+	IECBDTGWSQNQID-UHFFFAOYSA-N	C10H14O	CC1=CCC2C(=O)C1C2(C)C	Bicyclic monoterpenoids	135.5384055
Chrysanthenone|C09843	168.1383652	-1	[M+NH4]+	IECBDTGWSQNQID-UHFFFAOYSA-N	C10H14O	CC1=CCC2C(=O)C1C2(C)C	Bicyclic monoterpenoids	134.3495104
1,8-Cineole|C09844	155.1430653	-1	[M+H]+	WEEGYLXZBRQIMU-UHFFFAOYSA-N	C10H18O	CC1(C2CCC(O1)(CC2)C)C	Oxanes	131.4527598
1,8-Cineole|C09844	137.1324653	-1	[M+H-H2O]+	WEEGYLXZBRQIMU-UHFFFAOYSA-N	C10H18O	CC1(C2CCC(O1)(CC2)C)C	Oxanes	126.9459316
1,8-Cineole|C09844	177.1250653	-1	[M+Na]+	WEEGYLXZBRQIMU-UHFFFAOYSA-N	C10H18O	CC1(C2CCC(O1)(CC2)C)C	Oxanes	136.8689727
1,8-Cineole|C09844	172.1696653	-1	[M+NH4]+	WEEGYLXZBRQIMU-UHFFFAOYSA-N	C10H18O	CC1(C2CCC(O1)(CC2)C)C	Oxanes	135.6561846
Cinerin I|C09845	317.211145	-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	178.9418295
Cinerin I|C09845	299.200545	-1	[M+H-H2O]+	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	176.0727905
Cinerin I|C09845	339.193145	-1	[M+Na]+	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	182.3538474
Cinerin I|C09845	334.237745	-1	[M+NH4]+	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	181.5933254
Cinerin II|C09846	361.2009742	-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	188.6854284
Cinerin II|C09846	343.1903742	-1	[M+H-H2O]+	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	186.1529199
Cinerin II|C09846	383.1829742	-1	[M+Na]+	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	191.6863644
Cinerin II|C09846	378.2275742	-1	[M+NH4]+	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	191.018536
(R)-(+)-Citronellal|C09848	155.1430653	-1	[M+H]+	NEHNMFOYXAPHSD-SNVBAGLBSA-N	C10H18O	C[C@H](CCC=C(C)C)CC=O	Acyclic monoterpenoids	137.7479451
(R)-(+)-Citronellal|C09848	137.1324653	-1	[M+H-H2O]+	NEHNMFOYXAPHSD-SNVBAGLBSA-N	C10H18O	C[C@H](CCC=C(C)C)CC=O	Acyclic monoterpenoids	133.735824
(R)-(+)-Citronellal|C09848	177.1250653	-1	[M+Na]+	NEHNMFOYXAPHSD-SNVBAGLBSA-N	C10H18O	C[C@H](CCC=C(C)C)CC=O	Acyclic monoterpenoids	142.5626227
(R)-(+)-Citronellal|C09848	172.1696653	-1	[M+NH4]+	NEHNMFOYXAPHSD-SNVBAGLBSA-N	C10H18O	C[C@H](CCC=C(C)C)CC=O	Acyclic monoterpenoids	141.4852122
beta-Citronellol|C09849	157.1587154	-1	[M+H]+	QMVPMAAFGQKVCJ-SNVBAGLBSA-N	C10H20O	C[C@H](CCC=C(C)C)CCO	Acyclic monoterpenoids	138.8783693
beta-Citronellol|C09849	139.1481154	-1	[M+H-H2O]+	QMVPMAAFGQKVCJ-SNVBAGLBSA-N	C10H20O	C[C@H](CCC=C(C)C)CCO	Acyclic monoterpenoids	134.8963347
beta-Citronellol|C09849	179.1407154	-1	[M+Na]+	QMVPMAAFGQKVCJ-SNVBAGLBSA-N	C10H20O	C[C@H](CCC=C(C)C)CCO	Acyclic monoterpenoids	143.6562373
beta-Citronellol|C09849	174.1853154	-1	[M+NH4]+	QMVPMAAFGQKVCJ-SNVBAGLBSA-N	C10H20O	C[C@H](CCC=C(C)C)CCO	Acyclic monoterpenoids	142.5871325
Acrifoline|C09850	262.1801792	-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	162.615061
Acrifoline|C09850	244.1695792	-1	[M+H-H2O]+	NKDOONPOQHRNLY-DVAKLYJDSA-N	C16H23NO2	C[C@@H]1C[C@@]23[C@@H]4CCCN2CCC=C3[C@@H](C1=O)C[C@H]4O	Sesquiterpenoids	159.0276518
Acrifoline|C09850	284.1621792	-1	[M+Na]+	NKDOONPOQHRNLY-DVAKLYJDSA-N	C16H23NO2	C[C@@H]1C[C@@]23[C@@H]4CCCN2CCC=C3[C@@H](C1=O)C[C@H]4O	Sesquiterpenoids	166.9034037
Acrifoline|C09850	279.2067792	-1	[M+NH4]+	NKDOONPOQHRNLY-DVAKLYJDSA-N	C16H23NO2	C[C@@H]1C[C@@]23[C@@H]4CCCN2CCC=C3[C@@H](C1=O)C[C@H]4O	Sesquiterpenoids	165.9453935
Annofoline|C09851	264.1958292	-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	163.7282889
Annofoline|C09851	246.1852292	-1	[M+H-H2O]+	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	160.2114797
Annofoline|C09851	286.1778292	-1	[M+Na]+	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	167.9306532
Annofoline|C09851	281.2224292	-1	[M+NH4]+	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	166.9920054
Annotine|C09852	276.1594437	-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	163.6901539
Annotine|C09852	258.1488437	-1	[M+H-H2O]+	AAZRLGLWPJJDGC-KPYWPBPJSA-N	C16H21NO3	CC12C[C@@]34[C@@H]5CCCN3CC=C[C@@]4([C@@H]1C[C@H]5OC2=O)O	Azaspirodecane derivatives	160.1877415
Annotine|C09852	298.1414437	-1	[M+Na]+	AAZRLGLWPJJDGC-KPYWPBPJSA-N	C16H21NO3	CC12C[C@@]34[C@@H]5CCCN3CC=C[C@@]4([C@@H]1C[C@H]5OC2=O)O	Azaspirodecane derivatives	167.8746147
Annotine|C09852	293.1860437	-1	[M+NH4]+	AAZRLGLWPJJDGC-KPYWPBPJSA-N	C16H21NO3	CC12C[C@@]34[C@@H]5CCCN3CC=C[C@@]4([C@@H]1C[C@H]5OC2=O)O	Azaspirodecane derivatives	166.9400336
1,2-Dihydroxymint lactone|C09853	199.096509	-1	[M+H]+	DIOYTQUSBRSEBD-KHQFGBGNSA-N	C10H14O4	CC1=C2CC[C@@]([C@H]([C@@H]2OC1=O)O)(C)O	Benzofurans	144.5560752
1,2-Dihydroxymint lactone|C09853	181.085909	-1	[M+H-H2O]+	DIOYTQUSBRSEBD-KHQFGBGNSA-N	C10H14O4	CC1=C2CC[C@@]([C@H]([C@@H]2OC1=O)O)(C)O	Benzofurans	140.4035085
1,2-Dihydroxymint lactone|C09853	221.078509	-1	[M+Na]+	DIOYTQUSBRSEBD-KHQFGBGNSA-N	C10H14O4	CC1=C2CC[C@@]([C@H]([C@@H]2OC1=O)O)(C)O	Benzofurans	149.5356582
1,2-Dihydroxymint lactone|C09853	216.123109	-1	[M+NH4]+	DIOYTQUSBRSEBD-KHQFGBGNSA-N	C10H14O4	CC1=C2CC[C@@]([C@H]([C@@H]2OC1=O)O)(C)O	Benzofurans	148.4216976
Diosphenol|C09854	169.1223299	-1	[M+H]+	QSIMLPCPCXVYDD-UHFFFAOYSA-N	C10H16O2	CC1=C(C(=O)C(CC1)C(C)C)O	Menthane monoterpenoids	136.6658944
Diosphenol|C09854	151.1117299	-1	[M+H-H2O]+	QSIMLPCPCXVYDD-UHFFFAOYSA-N	C10H16O2	CC1=C(C(=O)C(CC1)C(C)C)O	Menthane monoterpenoids	132.3720809
Diosphenol|C09854	191.1043299	-1	[M+Na]+	QSIMLPCPCXVYDD-UHFFFAOYSA-N	C10H16O2	CC1=C(C(=O)C(CC1)C(C)C)O	Menthane monoterpenoids	141.8201999
Diosphenol|C09854	186.1489299	-1	[M+NH4]+	QSIMLPCPCXVYDD-UHFFFAOYSA-N	C10H16O2	CC1=C(C(=O)C(CC1)C(C)C)O	Menthane monoterpenoids	140.666633
Annotinine|C09855	276.1594437	-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	165.0256606
Annotinine|C09855	258.1488437	-1	[M+H-H2O]+	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	161.5795611
Annotinine|C09855	298.1414437	-1	[M+Na]+	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	169.1416267
Annotinine|C09855	293.1860437	-1	[M+NH4]+	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	168.2224627
Carolinianine|C09856	277.1910782	-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	171.7652732
Carolinianine|C09856	259.1804782	-1	[M+H-H2O]+	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	168.1312535
Carolinianine|C09856	299.1730782	-1	[M+Na]+	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	176.1106528
Carolinianine|C09856	294.2176782	-1	[M+NH4]+	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	175.1397701
Evodone|C09858	165.0910297	-1	[M+H]+	SMUXTLISYBPIAU-ZCFIWIBFSA-N	C10H12O2	C[C@H]1CC2=C(C(=CO2)C)C(=O)C1	Aromatic monoterpenoids	133.8157895
Evodone|C09858	147.0804297	-1	[M+H-H2O]+	SMUXTLISYBPIAU-ZCFIWIBFSA-N	C10H12O2	C[C@H]1CC2=C(C(=CO2)C)C(=O)C1	Aromatic monoterpenoids	129.2665676
Evodone|C09858	187.0730297	-1	[M+Na]+	SMUXTLISYBPIAU-ZCFIWIBFSA-N	C10H12O2	C[C@H]1CC2=C(C(=CO2)C)C(=O)C1	Aromatic monoterpenoids	139.2821029
Evodone|C09858	182.1176297	-1	[M+NH4]+	SMUXTLISYBPIAU-ZCFIWIBFSA-N	C10H12O2	C[C@H]1CC2=C(C(=CO2)C)C(=O)C1	Aromatic monoterpenoids	138.0581785
Fenchone|C09859	153.1274153	-1	[M+H]+	LHXDLQBQYFFVNW-UHFFFAOYSA-N	C10H16O	CC1(C2CCC(C2)(C1=O)C)C	Bicyclic monoterpenoids	131.3092791
Fenchone|C09859	135.1168153	-1	[M+H-H2O]+	LHXDLQBQYFFVNW-UHFFFAOYSA-N	C10H16O	CC1(C2CCC(C2)(C1=O)C)C	Bicyclic monoterpenoids	126.9639277
Fenchone|C09859	175.1094153	-1	[M+Na]+	LHXDLQBQYFFVNW-UHFFFAOYSA-N	C10H16O	CC1(C2CCC(C2)(C1=O)C)C	Bicyclic monoterpenoids	136.5280505
Fenchone|C09859	170.1540153	-1	[M+NH4]+	LHXDLQBQYFFVNW-UHFFFAOYSA-N	C10H16O	CC1(C2CCC(C2)(C1=O)C)C	Bicyclic monoterpenoids	135.3598032
Cernuine|C09860	263.2118137	-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	169.4821971
Cernuine|C09860	245.2012137	-1	[M+H-H2O]+	IWSJXTCXZSUCNS-LXFSFDBISA-N	C16H26N2O	C[C@H]1C[C@@H]2CCC[C@H]3N2[C@H](C1)C[C@H]4N3C(=O)CCC4	Quinolizidines	165.7968535
Cernuine|C09860	285.1938137	-1	[M+Na]+	IWSJXTCXZSUCNS-LXFSFDBISA-N	C16H26N2O	C[C@H]1C[C@@H]2CCC[C@H]3N2[C@H](C1)C[C@H]4N3C(=O)CCC4	Quinolizidines	173.891286
Cernuine|C09860	280.2384137	-1	[M+NH4]+	IWSJXTCXZSUCNS-LXFSFDBISA-N	C16H26N2O	C[C@H]1C[C@@H]2CCC[C@H]3N2[C@H](C1)C[C@H]4N3C(=O)CCC4	Quinolizidines	172.9059408
Geranyl acetate|C09861	197.15363	-1	[M+H]+	HIGQPQRQIQDZMP-DHZHZOJOSA-N	C12H20O2	CC(=CCC/C(=C/COC(=O)C)/C)C	Fatty alcohol esters	148.265525
Geranyl acetate|C09861	179.14303	-1	[M+H-H2O]+	HIGQPQRQIQDZMP-DHZHZOJOSA-N	C12H20O2	CC(=CCC/C(=C/COC(=O)C)/C)C	Fatty alcohol esters	144.5276315
Geranyl acetate|C09861	219.13563	-1	[M+Na]+	HIGQPQRQIQDZMP-DHZHZOJOSA-N	C12H20O2	CC(=CCC/C(=C/COC(=O)C)/C)C	Fatty alcohol esters	152.7435599
Geranyl acetate|C09861	214.18023	-1	[M+NH4]+	HIGQPQRQIQDZMP-DHZHZOJOSA-N	C12H20O2	CC(=CCC/C(=C/COC(=O)C)/C)C	Fatty alcohol esters	151.7422169
Fawcettidine|C09862	246.1852645	-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	158.1754348
Fawcettidine|C09862	228.1746645	-1	[M+H-H2O]+	ANHVSCXCALAIQN-IATRGZMQSA-N	C16H23NO	C[C@@H]1C[C@H]2CC(=O)[C@@H]3[C@]24CCCN(C4=C1)CCC3	Azaspirodecane derivatives	154.4496014
Fawcettidine|C09862	268.1672645	-1	[M+Na]+	ANHVSCXCALAIQN-IATRGZMQSA-N	C16H23NO	C[C@@H]1C[C@H]2CC(=O)[C@@H]3[C@]24CCCN(C4=C1)CCC3	Azaspirodecane derivatives	162.6337432
Fawcettidine|C09862	263.2118645	-1	[M+NH4]+	ANHVSCXCALAIQN-IATRGZMQSA-N	C16H23NO	C[C@@H]1C[C@H]2CC(=O)[C@@H]3[C@]24CCCN(C4=C1)CCC3	Azaspirodecane derivatives	161.6373238
Linalyl acetate|C09863	197.15363	-1	[M+H]+	UWKAYLJWKGQEPM-LBPRGKRZSA-N	C12H20O2	CC(=CCC[C@](C)(C=C)OC(=O)C)C	Acyclic monoterpenoids	148.0462114
Linalyl acetate|C09863	179.14303	-1	[M+H-H2O]+	UWKAYLJWKGQEPM-LBPRGKRZSA-N	C12H20O2	CC(=CCC[C@](C)(C=C)OC(=O)C)C	Acyclic monoterpenoids	144.286196
Linalyl acetate|C09863	219.13563	-1	[M+Na]+	UWKAYLJWKGQEPM-LBPRGKRZSA-N	C12H20O2	CC(=CCC[C@](C)(C=C)OC(=O)C)C	Acyclic monoterpenoids	152.5514935
Linalyl acetate|C09863	214.18023	-1	[M+NH4]+	UWKAYLJWKGQEPM-LBPRGKRZSA-N	C12H20O2	CC(=CCC[C@](C)(C=C)OC(=O)C)C	Acyclic monoterpenoids	151.5439848
Fawcettimine|C09864	264.1958292	-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	163.3885593
Fawcettimine|C09864	246.1852292	-1	[M+H-H2O]+	ZLMYGBDFISIGLH-WALBABNVSA-N	C16H25NO2	C[C@@H]1C[C@H]2CC(=O)[C@@H]3[C@]24CCCN([C@@]4(C1)O)CCC3	Azaspirodecane derivatives	159.887034
Fawcettimine|C09864	286.1778292	-1	[M+Na]+	ZLMYGBDFISIGLH-WALBABNVSA-N	C16H25NO2	C[C@@H]1C[C@H]2CC(=O)[C@@H]3[C@]24CCCN([C@@]4(C1)O)CCC3	Azaspirodecane derivatives	167.5725714
Fawcettimine|C09864	281.2224292	-1	[M+NH4]+	ZLMYGBDFISIGLH-WALBABNVSA-N	C16H25NO2	C[C@@H]1C[C@H]2CC(=O)[C@@H]3[C@]24CCCN([C@@]4(C1)O)CCC3	Azaspirodecane derivatives	166.6380314
Flabellidine|C09865	289.2274637	-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	170.6432062
Flabellidine|C09865	271.2168637	-1	[M+H-H2O]+	RBQBCMDKPKIDLR-MJXUCMMTSA-N	C18H28N2O	C[C@@H]1C[C@H]2CC3=C(CCCN3C(=O)C)[C@@]4(C1)[C@@H]2CCCN4	Sesquiterpenoids	167.3499021
Flabellidine|C09865	311.2094637	-1	[M+Na]+	RBQBCMDKPKIDLR-MJXUCMMTSA-N	C18H28N2O	C[C@@H]1C[C@H]2CC3=C(CCCN3C(=O)C)[C@@]4(C1)[C@@H]2CCCN4	Sesquiterpenoids	174.5730364
Flabellidine|C09865	306.2540637	-1	[M+NH4]+	RBQBCMDKPKIDLR-MJXUCMMTSA-N	C18H28N2O	C[C@@H]1C[C@H]2CC3=C(CCCN3C(=O)C)[C@@]4(C1)[C@@H]2CCCN4	Sesquiterpenoids	173.695795
Huperzine B|C09866	257.1648634	-1	[M+H]+	YYWGABLTRMRUIT-HWWQOWPSSA-N	C16H20N2O	CC1=C[C@H]2CC3=C(C=CC(=O)N3)[C@@]4(C1)[C@@H]2CCCN4	Phenanthrolines	160.5309104
Huperzine B|C09866	239.1542634	-1	[M+H-H2O]+	YYWGABLTRMRUIT-HWWQOWPSSA-N	C16H20N2O	CC1=C[C@H]2CC3=C(C=CC(=O)N3)[C@@]4(C1)[C@@H]2CCCN4	Phenanthrolines	156.7796556
Huperzine B|C09866	279.1468634	-1	[M+Na]+	YYWGABLTRMRUIT-HWWQOWPSSA-N	C16H20N2O	CC1=C[C@H]2CC3=C(C=CC(=O)N3)[C@@]4(C1)[C@@H]2CCCN4	Phenanthrolines	165.0191653
Huperzine B|C09866	274.1914634	-1	[M+NH4]+	YYWGABLTRMRUIT-HWWQOWPSSA-N	C16H20N2O	CC1=C[C@H]2CC3=C(C=CC(=O)N3)[C@@]4(C1)[C@@H]2CCCN4	Phenanthrolines	164.0160984
Inundatine|C09867	262.1801792	-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	162.3106322
Inundatine|C09867	244.1695792	-1	[M+H-H2O]+	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	158.8674148
Inundatine|C09867	284.1621792	-1	[M+Na]+	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	166.4234758
Inundatine|C09867	279.2067792	-1	[M+NH4]+	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	165.5049788
Menthofuran|C09868	151.1117652	-1	[M+H]+	YGWKXXYGDYYFJU-UHFFFAOYSA-N	C10H14O	CC1CCC2=C(C1)OC=C2C	Aromatic monoterpenoids	130.8155496
Menthofuran|C09868	133.1011652	-1	[M+H-H2O]+	YGWKXXYGDYYFJU-UHFFFAOYSA-N	C10H14O	CC1CCC2=C(C1)OC=C2C	Aromatic monoterpenoids	126.1433592
Menthofuran|C09868	173.0937652	-1	[M+Na]+	YGWKXXYGDYYFJU-UHFFFAOYSA-N	C10H14O	CC1CCC2=C(C1)OC=C2C	Aromatic monoterpenoids	136.4332834
Menthofuran|C09868	168.1383652	-1	[M+NH4]+	YGWKXXYGDYYFJU-UHFFFAOYSA-N	C10H14O	CC1CCC2=C(C1)OC=C2C	Aromatic monoterpenoids	135.1750993
Lucidine B|C09869	468.3948636	-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	218.2014084
Lucidine B|C09869	450.3842636	-1	[M+H-H2O]+	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	216.4549409
Lucidine B|C09869	490.3768636	-1	[M+Na]+	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	220.253893
Lucidine B|C09869	485.4214636	-1	[M+NH4]+	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	219.7988045
(-)-Menthyl acetate|C09870	199.1692801	-1	[M+H]+	XHXUANMFYXWVNG-ADEWGFFLSA-N	C12H22O2	C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)C)C(C)C	Menthane monoterpenoids	146.1480881
(-)-Menthyl acetate|C09870	181.1586801	-1	[M+H-H2O]+	XHXUANMFYXWVNG-ADEWGFFLSA-N	C12H22O2	C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)C)C(C)C	Menthane monoterpenoids	142.2076967
(-)-Menthyl acetate|C09870	221.1512801	-1	[M+Na]+	XHXUANMFYXWVNG-ADEWGFFLSA-N	C12H22O2	C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)C)C(C)C	Menthane monoterpenoids	150.8699553
(-)-Menthyl acetate|C09870	216.1958801	-1	[M+NH4]+	XHXUANMFYXWVNG-ADEWGFFLSA-N	C12H22O2	C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)C)C(C)C	Menthane monoterpenoids	149.8139676
Luciduline|C09872	208.1696145	-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	148.1581498
Luciduline|C09872	190.1590145	-1	[M+H-H2O]+	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	144.1255527
Luciduline|C09872	230.1516145	-1	[M+Na]+	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	152.9920131
Luciduline|C09872	225.1962145	-1	[M+NH4]+	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	151.9108312
(E)-beta-Ocimene|C09873	137.1325006	-1	[M+H]+	IHPKGUQCSIINRJ-CSKARUKUSA-N	C10H16	CC(=CC/C=C(\C)/C=C)C	Acyclic monoterpenoids	130.2585839
(E)-beta-Ocimene|C09873	119.1219006	-1	[M+H-H2O]+	IHPKGUQCSIINRJ-CSKARUKUSA-N	C10H16	CC(=CC/C=C(\C)/C=C)C	Acyclic monoterpenoids	126.0037361
(E)-beta-Ocimene|C09873	159.1145006	-1	[M+Na]+	IHPKGUQCSIINRJ-CSKARUKUSA-N	C10H16	CC(=CC/C=C(\C)/C=C)C	Acyclic monoterpenoids	135.3715254
(E)-beta-Ocimene|C09873	154.1591006	-1	[M+NH4]+	IHPKGUQCSIINRJ-CSKARUKUSA-N	C10H16	CC(=CC/C=C(\C)/C=C)C	Acyclic monoterpenoids	134.22669
Lycocernuine|C09874	279.2067283	-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	173.1397637
Lycocernuine|C09874	261.1961283	-1	[M+H-H2O]+	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	169.5783187
Lycocernuine|C09874	301.1887283	-1	[M+Na]+	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	177.3967954
Lycocernuine|C09874	296.2333283	-1	[M+NH4]+	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	176.4458053
(R)-(-)-alpha-Phellandrene|C09875	137.1325006	-1	[M+H]+	OGLDWXZKYODSOB-SNVBAGLBSA-N	C10H16	CC1=CC[C@@H](C=C1)C(C)C	Menthane monoterpenoids	126.6837242
(R)-(-)-alpha-Phellandrene|C09875	119.1219006	-1	[M+H-H2O]+	OGLDWXZKYODSOB-SNVBAGLBSA-N	C10H16	CC1=CC[C@@H](C=C1)C(C)C	Menthane monoterpenoids	121.9977984
(R)-(-)-alpha-Phellandrene|C09875	159.1145006	-1	[M+Na]+	OGLDWXZKYODSOB-SNVBAGLBSA-N	C10H16	CC1=CC[C@@H](C=C1)C(C)C	Menthane monoterpenoids	132.3197327
(R)-(-)-alpha-Phellandrene|C09875	154.1591006	-1	[M+NH4]+	OGLDWXZKYODSOB-SNVBAGLBSA-N	C10H16	CC1=CC[C@@H](C=C1)C(C)C	Menthane monoterpenoids	131.0572852
Lycodine|C09876	243.1855989	-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	158.2772787
Lycodine|C09876	225.1749989	-1	[M+H-H2O]+	JJPMUZRSJKMFRK-OQMKEHIESA-N	C16H22N2	C[C@@H]1C[C@H]2CC3=C(C=CC=N3)[C@@]4(C1)[C@@H]2CCCN4	Phenanthrolines	154.4620439
Lycodine|C09876	265.1675989	-1	[M+Na]+	JJPMUZRSJKMFRK-OQMKEHIESA-N	C16H22N2	C[C@@H]1C[C@H]2CC3=C(C=CC=N3)[C@@]4(C1)[C@@H]2CCCN4	Phenanthrolines	162.8446065
Lycodine|C09876	260.2121989	-1	[M+NH4]+	JJPMUZRSJKMFRK-OQMKEHIESA-N	C16H22N2	C[C@@H]1C[C@H]2CC3=C(C=CC=N3)[C@@]4(C1)[C@@H]2CCCN4	Phenanthrolines	161.8236221
(+)-beta-Phellandrene|C09877	137.1325006	-1	[M+H]+	LFJQCDVYDGGFCH-JTQLQIEISA-N	C10H16	CC(C)[C@@H]1CCC(=C)C=C1	Menthane monoterpenoids	127.60832
(+)-beta-Phellandrene|C09877	119.1219006	-1	[M+H-H2O]+	LFJQCDVYDGGFCH-JTQLQIEISA-N	C10H16	CC(C)[C@@H]1CCC(=C)C=C1	Menthane monoterpenoids	122.9427685
(+)-beta-Phellandrene|C09877	159.1145006	-1	[M+Na]+	LFJQCDVYDGGFCH-JTQLQIEISA-N	C10H16	CC(C)[C@@H]1CCC(=C)C=C1	Menthane monoterpenoids	133.2193593
(+)-beta-Phellandrene|C09877	154.1591006	-1	[M+NH4]+	LFJQCDVYDGGFCH-JTQLQIEISA-N	C10H16	CC(C)[C@@H]1CCC(=C)C=C1	Menthane monoterpenoids	131.96255
Lycofawcine|C09878	324.2169586	-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	177.8131635
Lycofawcine|C09878	306.2063586	-1	[M+H-H2O]+	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	174.8371689
Lycofawcine|C09878	346.1989586	-1	[M+Na]+	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	181.3546478
Lycofawcine|C09878	341.2435586	-1	[M+NH4]+	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	180.5650449
Lycoflexine|C09879	276.1958292	-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	166.1988338
Lycoflexine|C09879	258.1852292	-1	[M+H-H2O]+	SJIMDGIDDDGXLI-OSRSDYAFSA-N	C17H25NO2	C[C@@H]1C[C@H]2CC(=O)[C@@]34[C@@]2(CCCN(C3)CCC4)C(=O)C1	Azaspirodecane derivatives	162.8213754
Lycoflexine|C09879	298.1778292	-1	[M+Na]+	SJIMDGIDDDGXLI-OSRSDYAFSA-N	C17H25NO2	C[C@@H]1C[C@H]2CC(=O)[C@@]34[C@@]2(CCCN(C3)CCC4)C(=O)C1	Azaspirodecane derivatives	170.2311998
Lycoflexine|C09879	293.2224292	-1	[M+NH4]+	SJIMDGIDDDGXLI-OSRSDYAFSA-N	C17H25NO2	C[C@@H]1C[C@H]2CC(=O)[C@@]34[C@@]2(CCCN(C3)CCC4)C(=O)C1	Azaspirodecane derivatives	169.3308633
Lyconnotine|C09881	292.1907439	-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	169.8853005
Lyconnotine|C09881	274.1801439	-1	[M+H-H2O]+	YHPKLMGYAYSJRU-UYPCIZBGSA-N	C17H25NO3	CC(C[C@@]12[C@@H]3CCCN1CC=CC2=CC[C@H]3O)C(=O)OC	Fatty acid esters	166.5676796
Lyconnotine|C09881	314.1727439	-1	[M+Na]+	YHPKLMGYAYSJRU-UYPCIZBGSA-N	C17H25NO3	CC(C[C@@]12[C@@H]3CCCN1CC=CC2=CC[C@H]3O)C(=O)OC	Fatty acid esters	173.8435622
Lyconnotine|C09881	309.2173439	-1	[M+NH4]+	YHPKLMGYAYSJRU-UYPCIZBGSA-N	C17H25NO3	CC(C[C@@]12[C@@H]3CCCN1CC=CC2=CC[C@H]3O)C(=O)OC	Fatty acid esters	172.9600315
Lycopodine|C09883	248.2009146	-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	159.2845915
Lycopodine|C09883	230.1903146	-1	[M+H-H2O]+	BCZFSDNVXODRAJ-JTTNIQEDSA-N	C16H25NO	C[C@@H]1C[C@H]2CC(=O)[C@H]3CCCN4[C@]3(C1)[C@@H]2CCC4	Sesquiterpenoids	155.6291206
Lycopodine|C09883	270.1829146	-1	[M+Na]+	BCZFSDNVXODRAJ-JTTNIQEDSA-N	C16H25NO	C[C@@H]1C[C@H]2CC(=O)[C@H]3CCCN4[C@]3(C1)[C@@H]2CCC4	Sesquiterpenoids	163.6572187
Lycopodine|C09883	265.2275146	-1	[M+NH4]+	BCZFSDNVXODRAJ-JTTNIQEDSA-N	C16H25NO	C[C@@H]1C[C@H]2CC(=O)[C@H]3CCCN4[C@]3(C1)[C@@H]2CCC4	Sesquiterpenoids	162.680094
Pinocarvone|C09884	151.1117652	-1	[M+H]+	TZDMGBLPGZXHJI-UHFFFAOYSA-N	C10H14O	CC1(C2CC1C(=C)C(=O)C2)C	Bicyclic monoterpenoids	131.4562439
Pinocarvone|C09884	133.1011652	-1	[M+H-H2O]+	TZDMGBLPGZXHJI-UHFFFAOYSA-N	C10H14O	CC1(C2CC1C(=C)C(=O)C2)C	Bicyclic monoterpenoids	127.0749871
Pinocarvone|C09884	173.0937652	-1	[M+Na]+	TZDMGBLPGZXHJI-UHFFFAOYSA-N	C10H14O	CC1(C2CC1C(=C)C(=O)C2)C	Bicyclic monoterpenoids	136.7184932
Pinocarvone|C09884	168.1383652	-1	[M+NH4]+	TZDMGBLPGZXHJI-UHFFFAOYSA-N	C10H14O	CC1(C2CC1C(=C)C(=O)C2)C	Bicyclic monoterpenoids	135.5404787
(+)-Piperitone|C09885	153.1274153	-1	[M+H]+	YSTPAHQEHQSRJD-VIFPVBQESA-N	C10H16O	CC1=CC(=O)[C@@H](CC1)C(C)C	Menthane monoterpenoids	132.0703694
(+)-Piperitone|C09885	135.1168153	-1	[M+H-H2O]+	YSTPAHQEHQSRJD-VIFPVBQESA-N	C10H16O	CC1=CC(=O)[C@@H](CC1)C(C)C	Menthane monoterpenoids	127.6029709
(+)-Piperitone|C09885	175.1094153	-1	[M+Na]+	YSTPAHQEHQSRJD-VIFPVBQESA-N	C10H16O	CC1=CC(=O)[C@@H](CC1)C(C)C	Menthane monoterpenoids	137.437933
(+)-Piperitone|C09885	170.1540153	-1	[M+NH4]+	YSTPAHQEHQSRJD-VIFPVBQESA-N	C10H16O	CC1=CC(=O)[C@@H](CC1)C(C)C	Menthane monoterpenoids	136.2361618
Magellanine|C09886	276.1958292	-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	166.8038572
Magellanine|C09886	258.1852292	-1	[M+H-H2O]+	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	163.3846687
Magellanine|C09886	298.1778292	-1	[M+Na]+	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	170.8870548
Magellanine|C09886	293.2224292	-1	[M+NH4]+	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	169.9752697
Piquerol A|C09887	167.1066798	-1	[M+H]+	NEMBFIOCFSUBLI-AEJSXWLSSA-N	C10H14O2	CC(=C)[C@@H]1[C@@H](C=C[C@@H](C1=C)O)O	Monocyclic monoterpenoids	138.0367852
Piquerol A|C09887	149.0960798	-1	[M+H-H2O]+	NEMBFIOCFSUBLI-AEJSXWLSSA-N	C10H14O2	CC(=C)[C@@H]1[C@@H](C=C[C@@H](C1=C)O)O	Monocyclic monoterpenoids	133.7041937
Piquerol A|C09887	189.0886798	-1	[M+Na]+	NEMBFIOCFSUBLI-AEJSXWLSSA-N	C10H14O2	CC(=C)[C@@H]1[C@@H](C=C[C@@H](C1=C)O)O	Monocyclic monoterpenoids	143.2381522
Piquerol A|C09887	184.1332798	-1	[M+NH4]+	NEMBFIOCFSUBLI-AEJSXWLSSA-N	C10H14O2	CC(=C)[C@@H]1[C@@H](C=C[C@@H](C1=C)O)O	Monocyclic monoterpenoids	142.074003
Megastachine|C09888	332.222044	-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	180.8203526
Megastachine|C09888	314.211444	-1	[M+H-H2O]+	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	177.9016959
Megastachine|C09888	354.204044	-1	[M+Na]+	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	184.2921928
Megastachine|C09888	349.248644	-1	[M+NH4]+	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	183.5182557
alpha-Obscurine|C09889	275.2118137	-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	167.4287351
alpha-Obscurine|C09889	257.2012137	-1	[M+H-H2O]+	HXJHQEWSHQXRPH-IPJQOSJUSA-N	C17H26N2O	C[C@@H]1C[C@H]2CC3=C(CCC(=O)N3)[C@@]4(C1)[C@@H]2CCCN4C	Sesquiterpenoids	163.9853769
alpha-Obscurine|C09889	297.1938137	-1	[M+Na]+	HXJHQEWSHQXRPH-IPJQOSJUSA-N	C17H26N2O	C[C@@H]1C[C@H]2CC3=C(CCC(=O)N3)[C@@]4(C1)[C@@H]2CCCN4C	Sesquiterpenoids	171.5420131
alpha-Obscurine|C09889	292.2384137	-1	[M+NH4]+	HXJHQEWSHQXRPH-IPJQOSJUSA-N	C17H26N2O	C[C@@H]1C[C@H]2CC3=C(CCC(=O)N3)[C@@]4(C1)[C@@H]2CCCN4C	Sesquiterpenoids	170.6233917
beta-Obscurine|C09890	273.1961636	-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	165.0928623
beta-Obscurine|C09890	255.1855636	-1	[M+H-H2O]+	SIQKNJDHWYZFFT-IPJQOSJUSA-N	C17H24N2O	C[C@@H]1C[C@H]2CC3=C(C=CC(=O)N3)[C@@]4(C1)[C@@H]2CCCN4C	Phenanthrolines	161.5392983
beta-Obscurine|C09890	295.1781636	-1	[M+Na]+	SIQKNJDHWYZFFT-IPJQOSJUSA-N	C17H24N2O	C[C@@H]1C[C@H]2CC3=C(C=CC(=O)N3)[C@@]4(C1)[C@@H]2CCCN4C	Phenanthrolines	169.3404307
beta-Obscurine|C09890	290.2227636	-1	[M+NH4]+	SIQKNJDHWYZFFT-IPJQOSJUSA-N	C17H24N2O	C[C@@H]1C[C@H]2CC3=C(C=CC(=O)N3)[C@@]4(C1)[C@@H]2CCCN4C	Phenanthrolines	168.3915593
Oxolucidine B|C09891	484.3897782	-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	220.189031
Oxolucidine B|C09891	466.3791782	-1	[M+H-H2O]+	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	218.5283571
Oxolucidine B|C09891	506.3717782	-1	[M+Na]+	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	222.1371089
Oxolucidine B|C09891	501.4163782	-1	[M+NH4]+	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	221.7055249
Phlegmarine|C09892	251.2481992	-1	[M+H]+	HLJWSLBSLJLQBA-LYYZXLFJSA-N	C16H30N2	C[C@@H]1C[C@H]([C@H]2CCCN[C@@H]2C1)C[C@@H]3CCCCN3	Quinolidines	165.7571986
Phlegmarine|C09892	233.2375992	-1	[M+H-H2O]+	HLJWSLBSLJLQBA-LYYZXLFJSA-N	C16H30N2	C[C@@H]1C[C@H]([C@H]2CCCN[C@@H]2C1)C[C@@H]3CCCCN3	Quinolidines	162.0889025
Phlegmarine|C09892	273.2301992	-1	[M+Na]+	HLJWSLBSLJLQBA-LYYZXLFJSA-N	C16H30N2	C[C@@H]1C[C@H]([C@H]2CCCN[C@@H]2C1)C[C@@H]3CCCCN3	Quinolidines	170.1453687
Phlegmarine|C09892	268.2747992	-1	[M+NH4]+	HLJWSLBSLJLQBA-LYYZXLFJSA-N	C16H30N2	C[C@@H]1C[C@H]([C@H]2CCCN[C@@H]2C1)C[C@@H]3CCCCN3	Quinolidines	169.1647507
Pulegone|C09893	153.1274153	-1	[M+H]+	NZGWDASTMWDZIW-MRVPVSSYSA-N	C10H16O	C[C@@H]1CCC(=C(C)C)C(=O)C1	Menthane monoterpenoids	132.2676427
Pulegone|C09893	135.1168153	-1	[M+H-H2O]+	NZGWDASTMWDZIW-MRVPVSSYSA-N	C10H16O	C[C@@H]1CCC(=C(C)C)C(=O)C1	Menthane monoterpenoids	127.8190084
Pulegone|C09893	175.1094153	-1	[M+Na]+	NZGWDASTMWDZIW-MRVPVSSYSA-N	C10H16O	C[C@@H]1CCC(=C(C)C)C(=O)C1	Menthane monoterpenoids	137.6122791
Pulegone|C09893	170.1540153	-1	[M+NH4]+	NZGWDASTMWDZIW-MRVPVSSYSA-N	C10H16O	C[C@@H]1CCC(=C(C)C)C(=O)C1	Menthane monoterpenoids	136.4156785
Pyrethrin II|C09894	373.2009742	-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	192.515389
Pyrethrin II|C09894	355.1903742	-1	[M+H-H2O]+	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	190.0340491
Pyrethrin II|C09894	395.1829742	-1	[M+Na]+	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	195.4542595
Pyrethrin II|C09894	390.2275742	-1	[M+NH4]+	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	194.8003835
Rotundifolone|C09896	167.1066798	-1	[M+H]+	AKASWINDKIEEBO-ZJUUUORDSA-N	C10H14O2	CC(=C1CC[C@]2([C@@H](C1=O)O2)C)C	Oxepanes	135.6399598
Rotundifolone|C09896	149.0960798	-1	[M+H-H2O]+	AKASWINDKIEEBO-ZJUUUORDSA-N	C10H14O2	CC(=C1CC[C@]2([C@@H](C1=O)O2)C)C	Oxepanes	131.3148848
Rotundifolone|C09896	189.0886798	-1	[M+Na]+	AKASWINDKIEEBO-ZJUUUORDSA-N	C10H14O2	CC(=C1CC[C@]2([C@@H](C1=O)O2)C)C	Oxepanes	140.8324602
Rotundifolone|C09896	184.1332798	-1	[M+NH4]+	AKASWINDKIEEBO-ZJUUUORDSA-N	C10H14O2	CC(=C1CC[C@]2([C@@H](C1=O)O2)C)C	Oxepanes	139.6702799
Selagine|C09897	243.1492133	-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	156.1402512
Selagine|C09897	225.1386133	-1	[M+H-H2O]+	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	152.2738837
Selagine|C09897	265.1312133	-1	[M+Na]+	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	160.7692216
Selagine|C09897	260.1758133	-1	[M+NH4]+	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	159.7344155
alpha-Terpinene|C09898	137.1325006	-1	[M+H]+	YHQGMYUVUMAZJR-UHFFFAOYSA-N	C10H16	CC1=CC=C(CC1)C(C)C	Menthane monoterpenoids	127.1253275
alpha-Terpinene|C09898	119.1219006	-1	[M+H-H2O]+	YHQGMYUVUMAZJR-UHFFFAOYSA-N	C10H16	CC1=CC=C(CC1)C(C)C	Menthane monoterpenoids	122.46281
alpha-Terpinene|C09898	159.1145006	-1	[M+Na]+	YHQGMYUVUMAZJR-UHFFFAOYSA-N	C10H16	CC1=CC=C(CC1)C(C)C	Menthane monoterpenoids	132.7326944
alpha-Terpinene|C09898	154.1591006	-1	[M+NH4]+	YHQGMYUVUMAZJR-UHFFFAOYSA-N	C10H16	CC1=CC=C(CC1)C(C)C	Menthane monoterpenoids	131.4767101
Serratanidine|C09899	296.1856585	-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	170.2125092
Serratanidine|C09899	278.1750585	-1	[M+H-H2O]+	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	166.9741127
Serratanidine|C09899	318.1676585	-1	[M+Na]+	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	174.0739739
Serratanidine|C09899	313.2122585	-1	[M+NH4]+	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	173.2122724
gamma-Terpinene|C09900	137.1325006	-1	[M+H]+	YKFLAYDHMOASIY-UHFFFAOYSA-N	C10H16	CC1=CCC(=CC1)C(C)C	Branched unsaturated hydrocarbons	126.5712415
gamma-Terpinene|C09900	119.1219006	-1	[M+H-H2O]+	YKFLAYDHMOASIY-UHFFFAOYSA-N	C10H16	CC1=CCC(=CC1)C(C)C	Branched unsaturated hydrocarbons	121.899655
gamma-Terpinene|C09900	159.1145006	-1	[M+Na]+	YKFLAYDHMOASIY-UHFFFAOYSA-N	C10H16	CC1=CCC(=CC1)C(C)C	Branched unsaturated hydrocarbons	132.1897079
gamma-Terpinene|C09900	154.1591006	-1	[M+NH4]+	YKFLAYDHMOASIY-UHFFFAOYSA-N	C10H16	CC1=CCC(=CC1)C(C)C	Branched unsaturated hydrocarbons	130.9312186
Serratine|C09901	280.1907439	-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	166.9493875
Serratine|C09901	262.1801439	-1	[M+H-H2O]+	SWDKDXWGADMDSP-CHUNWDLHSA-N	C16H25NO3	C[C@@]1(C[C@H]2CC(=O)[C@@]34[C@@]2(CCCN3CCC4)[C@H](C1)O)O	Azaspirodecane derivatives	163.602751
Serratine|C09901	302.1727439	-1	[M+Na]+	SWDKDXWGADMDSP-CHUNWDLHSA-N	C16H25NO3	C[C@@]1(C[C@H]2CC(=O)[C@@]34[C@@]2(CCCN3CCC4)[C@H](C1)O)O	Azaspirodecane derivatives	170.9437057
Serratine|C09901	297.2173439	-1	[M+NH4]+	SWDKDXWGADMDSP-CHUNWDLHSA-N	C16H25NO3	C[C@@]1(C[C@H]2CC(=O)[C@@]34[C@@]2(CCCN3CCC4)[C@H](C1)O)O	Azaspirodecane derivatives	170.0519866
(R)-(+)-alpha-Terpineol|C09902	155.1430653	-1	[M+H]+	WUOACPNHFRMFPN-VIFPVBQESA-N	C10H18O	CC1=CC[C@@H](CC1)C(C)(C)O	Menthane monoterpenoids	133.4135816
(R)-(+)-alpha-Terpineol|C09902	137.1324653	-1	[M+H-H2O]+	WUOACPNHFRMFPN-VIFPVBQESA-N	C10H18O	CC1=CC[C@@H](CC1)C(C)(C)O	Menthane monoterpenoids	128.9899001
(R)-(+)-alpha-Terpineol|C09902	177.1250653	-1	[M+Na]+	WUOACPNHFRMFPN-VIFPVBQESA-N	C10H18O	CC1=CC[C@@H](CC1)C(C)(C)O	Menthane monoterpenoids	138.7279893
(R)-(+)-alpha-Terpineol|C09902	172.1696653	-1	[M+NH4]+	WUOACPNHFRMFPN-VIFPVBQESA-N	C10H18O	CC1=CC[C@@H](CC1)C(C)(C)O	Menthane monoterpenoids	137.5381807
Spirolucidine|C09903	484.3897782	-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	220.3134438
Spirolucidine|C09903	466.3791782	-1	[M+H-H2O]+	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	218.6575625
Spirolucidine|C09903	506.3717782	-1	[M+Na]+	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	222.2558091
Spirolucidine|C09903	501.4163782	-1	[M+NH4]+	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	221.8254997
beta-Thujaplicin|C09904	165.0910297	-1	[M+H]+	FUWUEFKEXZQKKA-UHFFFAOYSA-N	C10H12O2	CC(C)C1=CC(=O)C(=CC=C1)O	Tropolones	133.1964509
beta-Thujaplicin|C09904	147.0804297	-1	[M+H-H2O]+	FUWUEFKEXZQKKA-UHFFFAOYSA-N	C10H12O2	CC(C)C1=CC(=O)C(=CC=C1)O	Tropolones	128.6862777
beta-Thujaplicin|C09904	187.0730297	-1	[M+Na]+	FUWUEFKEXZQKKA-UHFFFAOYSA-N	C10H12O2	CC(C)C1=CC(=O)C(=CC=C1)O	Tropolones	138.6151268
beta-Thujaplicin|C09904	182.1176297	-1	[M+NH4]+	FUWUEFKEXZQKKA-UHFFFAOYSA-N	C10H12O2	CC(C)C1=CC(=O)C(=CC=C1)O	Tropolones	137.4019385
gamma-Thujaplicin|C09905	165.0910297	-1	[M+H]+	WKEWHSLZDDZONF-UHFFFAOYSA-N	C10H12O2	CC(C)C1=CC=C(C(=O)C=C1)O	Tropolones	133.152865
gamma-Thujaplicin|C09905	147.0804297	-1	[M+H-H2O]+	WKEWHSLZDDZONF-UHFFFAOYSA-N	C10H12O2	CC(C)C1=CC=C(C(=O)C=C1)O	Tropolones	128.6378938
gamma-Thujaplicin|C09905	187.0730297	-1	[M+Na]+	WKEWHSLZDDZONF-UHFFFAOYSA-N	C10H12O2	CC(C)C1=CC=C(C(=O)C=C1)O	Tropolones	138.5774312
gamma-Thujaplicin|C09905	182.1176297	-1	[M+NH4]+	WKEWHSLZDDZONF-UHFFFAOYSA-N	C10H12O2	CC(C)C1=CC=C(C(=O)C=C1)O	Tropolones	137.3629118
Thujone|C09906	153.1274153	-1	[M+H]+	USMNOWBWPHYOEA-MRTMQBJTSA-N	C10H16O	C[C@@H]1[C@H]2C[C@]2(CC1=O)C(C)C	Bicyclic monoterpenoids	132.0505381
Thujone|C09906	135.1168153	-1	[M+H-H2O]+	USMNOWBWPHYOEA-MRTMQBJTSA-N	C10H16O	C[C@@H]1[C@H]2C[C@]2(CC1=O)C(C)C	Bicyclic monoterpenoids	127.7374518
Thujone|C09906	175.1094153	-1	[M+Na]+	USMNOWBWPHYOEA-MRTMQBJTSA-N	C10H16O	C[C@@H]1[C@H]2C[C@]2(CC1=O)C(C)C	Bicyclic monoterpenoids	137.229597
Thujone|C09906	170.1540153	-1	[M+NH4]+	USMNOWBWPHYOEA-MRTMQBJTSA-N	C10H16O	C[C@@H]1[C@H]2C[C@]2(CC1=O)C(C)C	Bicyclic monoterpenoids	136.0703334
Acanthicifoline|C09907	193.0971777	-1	[M+H]+	JSJALGZAHYXCKU-UHFFFAOYSA-N	C10H12N2O2	CC1C2=CN=CC(=C2CC(=O)N1)OC	Naphthyridines	142.1580216
Acanthicifoline|C09907	175.0865777	-1	[M+H-H2O]+	JSJALGZAHYXCKU-UHFFFAOYSA-N	C10H12N2O2	CC1C2=CN=CC(=C2CC(=O)N1)OC	Naphthyridines	137.8477353
Acanthicifoline|C09907	215.0791777	-1	[M+Na]+	JSJALGZAHYXCKU-UHFFFAOYSA-N	C10H12N2O2	CC1C2=CN=CC(=C2CC(=O)N1)OC	Naphthyridines	147.3304872
Acanthicifoline|C09907	210.1237777	-1	[M+NH4]+	JSJALGZAHYXCKU-UHFFFAOYSA-N	C10H12N2O2	CC1C2=CN=CC(=C2CC(=O)N1)OC	Naphthyridines	146.1730117
Thymol|C09908	151.1117652	-1	[M+H]+	MGSRCZKZVOBKFT-UHFFFAOYSA-N	C10H14O	CC1=CC(=C(C=C1)C(C)C)O	Aromatic monoterpenoids	129.4052564
Thymol|C09908	133.1011652	-1	[M+H-H2O]+	MGSRCZKZVOBKFT-UHFFFAOYSA-N	C10H14O	CC1=CC(=C(C=C1)C(C)C)O	Aromatic monoterpenoids	124.8110409
Thymol|C09908	173.0937652	-1	[M+Na]+	MGSRCZKZVOBKFT-UHFFFAOYSA-N	C10H14O	CC1=CC(=C(C=C1)C(C)C)O	Aromatic monoterpenoids	134.9278901
Thymol|C09908	168.1383652	-1	[M+NH4]+	MGSRCZKZVOBKFT-UHFFFAOYSA-N	C10H14O	CC1=CC(=C(C=C1)C(C)C)O	Aromatic monoterpenoids	133.6911364
Thymyl acetate|C09909	193.1223299	-1	[M+H]+	WFMIUXMJJBBOGJ-UHFFFAOYSA-N	C12H16O2	CC1=CC(=C(C=C1)C(C)C)OC(=O)C	Aromatic monoterpenoids	140.527696
Thymyl acetate|C09909	175.1117299	-1	[M+H-H2O]+	WFMIUXMJJBBOGJ-UHFFFAOYSA-N	C12H16O2	CC1=CC(=C(C=C1)C(C)C)OC(=O)C	Aromatic monoterpenoids	136.3413883
Thymyl acetate|C09909	215.1043299	-1	[M+Na]+	WFMIUXMJJBBOGJ-UHFFFAOYSA-N	C12H16O2	CC1=CC(=C(C=C1)C(C)C)OC(=O)C	Aromatic monoterpenoids	145.5500487
Thymyl acetate|C09909	210.1489299	-1	[M+NH4]+	WFMIUXMJJBBOGJ-UHFFFAOYSA-N	C12H16O2	CC1=CC(=C(C=C1)C(C)C)OC(=O)C	Aromatic monoterpenoids	144.426295
Actinidine|C09910	148.1120995	-1	[M+H]+	ZHQQRIUYLMXDPP-ZETCQYMHSA-N	C10H13N	C[C@H]1CCC2=C(C=NC=C12)C	Methylpyridines	129.5227408
Actinidine|C09910	130.1014995	-1	[M+H-H2O]+	ZHQQRIUYLMXDPP-ZETCQYMHSA-N	C10H13N	C[C@H]1CCC2=C(C=NC=C12)C	Methylpyridines	124.8345672
Actinidine|C09910	170.0940995	-1	[M+Na]+	ZHQQRIUYLMXDPP-ZETCQYMHSA-N	C10H13N	C[C@H]1CCC2=C(C=NC=C12)C	Methylpyridines	135.1602312
Actinidine|C09910	165.1386995	-1	[M+NH4]+	ZHQQRIUYLMXDPP-ZETCQYMHSA-N	C10H13N	C[C@H]1CCC2=C(C=NC=C12)C	Methylpyridines	133.8975702
Umbellulone|C09911	151.1117652	-1	[M+H]+	LTTVJAQLCIHAFV-WCBMZHEXSA-N	C10H14O	CC1=CC(=O)[C@@]2([C@H]1C2)C(C)C	Bicyclic monoterpenoids	130.8004224
Umbellulone|C09911	133.1011652	-1	[M+H-H2O]+	LTTVJAQLCIHAFV-WCBMZHEXSA-N	C10H14O	CC1=CC(=O)[C@@]2([C@H]1C2)C(C)C	Bicyclic monoterpenoids	126.4170098
Umbellulone|C09911	173.0937652	-1	[M+Na]+	LTTVJAQLCIHAFV-WCBMZHEXSA-N	C10H14O	CC1=CC(=O)[C@@]2([C@H]1C2)C(C)C	Bicyclic monoterpenoids	136.0654441
Umbellulone|C09911	168.1383652	-1	[M+NH4]+	LTTVJAQLCIHAFV-WCBMZHEXSA-N	C10H14O	CC1=CC(=O)[C@@]2([C@H]1C2)C(C)C	Bicyclic monoterpenoids	134.8867911
Arenaine|C09912	208.1444623	-1	[M+H]+	JICZMZVYTMAXGX-KHSUWTBESA-N	C11H17N3O	C[C@H]1[C@@H]2CCC(N2C(=NC1=O)N)(C)C=C	Pyrimidones	147.1156654
Arenaine|C09912	190.1338623	-1	[M+H-H2O]+	JICZMZVYTMAXGX-KHSUWTBESA-N	C11H17N3O	C[C@H]1[C@@H]2CCC(N2C(=NC1=O)N)(C)C=C	Pyrimidones	143.0106942
Arenaine|C09912	230.1264623	-1	[M+Na]+	JICZMZVYTMAXGX-KHSUWTBESA-N	C11H17N3O	C[C@H]1[C@@H]2CCC(N2C(=NC1=O)N)(C)C=C	Pyrimidones	152.0373529
Arenaine|C09912	225.1710623	-1	[M+NH4]+	JICZMZVYTMAXGX-KHSUWTBESA-N	C11H17N3O	C[C@H]1[C@@H]2CCC(N2C(=NC1=O)N)(C)C=C	Pyrimidones	150.9364231
Verbenone|C09913	151.1117652	-1	[M+H]+	DCSCXTJOXBUFGB-UHFFFAOYSA-N	C10H14O	CC1=CC(=O)C2CC1C2(C)C	Bicyclic monoterpenoids	130.2343998
Verbenone|C09913	133.1011652	-1	[M+H-H2O]+	DCSCXTJOXBUFGB-UHFFFAOYSA-N	C10H14O	CC1=CC(=O)C2CC1C2(C)C	Bicyclic monoterpenoids	125.8193061
Verbenone|C09913	173.0937652	-1	[M+Na]+	DCSCXTJOXBUFGB-UHFFFAOYSA-N	C10H14O	CC1=CC(=O)C2CC1C2(C)C	Bicyclic monoterpenoids	135.5380948
Verbenone|C09913	168.1383652	-1	[M+NH4]+	DCSCXTJOXBUFGB-UHFFFAOYSA-N	C10H14O	CC1=CC(=O)C2CC1C2(C)C	Bicyclic monoterpenoids	134.3507238
Bakankoside|C09914	358.1496669	-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	183.833145
Bakankoside|C09914	340.1390669	-1	[M+H-H2O]+	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	180.9526147
Bakankoside|C09914	380.1316669	-1	[M+Na]+	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	187.2548236
Bakankoside|C09914	375.1762669	-1	[M+NH4]+	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	186.4925402
Boschniakine|C09915	162.0913641	-1	[M+H]+	OPRAONAUWNNOOV-SSDOTTSWSA-N	C10H11NO	C[C@@H]1CCC2=C1C=NC=C2C=O	Pyridine carboxaldehydes	134.4084424
Boschniakine|C09915	144.0807641	-1	[M+H-H2O]+	OPRAONAUWNNOOV-SSDOTTSWSA-N	C10H11NO	C[C@@H]1CCC2=C1C=NC=C2C=O	Pyridine carboxaldehydes	129.8980341
Boschniakine|C09915	184.0733641	-1	[M+Na]+	OPRAONAUWNNOOV-SSDOTTSWSA-N	C10H11NO	C[C@@H]1CCC2=C1C=NC=C2C=O	Pyridine carboxaldehydes	139.8273347
Boschniakine|C09915	179.1179641	-1	[M+NH4]+	OPRAONAUWNNOOV-SSDOTTSWSA-N	C10H11NO	C[C@@H]1CCC2=C1C=NC=C2C=O	Pyridine carboxaldehydes	138.6141047
Acrovestone|C09916	555.2952686	-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	233.8457223
Acrovestone|C09916	537.2846686	-1	[M+H-H2O]+	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	232.2752226
Acrovestone|C09916	577.2772686	-1	[M+Na]+	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	235.6810603
Acrovestone|C09916	572.3218686	-1	[M+NH4]+	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	235.2751424
Arnebinol|C09917	245.15363	-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	155.1593842
Arnebinol|C09917	227.14303	-1	[M+H-H2O]+	BSXTWYDVYNXVHH-YKNDAMCPSA-N	C16H20O2	C/C/1=C\CC2=C(C=CC(=C2)OC/C(=C/CC1)/C)O	Alkyl aryl ethers	150.9879635
Arnebinol|C09917	267.13563	-1	[M+Na]+	BSXTWYDVYNXVHH-YKNDAMCPSA-N	C16H20O2	C/C/1=C\CC2=C(C=CC(=C2)OC/C(=C/CC1)/C)O	Alkyl aryl ethers	160.161671
Arnebinol|C09917	262.18023	-1	[M+NH4]+	BSXTWYDVYNXVHH-YKNDAMCPSA-N	C16H20O2	C/C/1=C\CC2=C(C=CC(=C2)OC/C(=C/CC1)/C)O	Alkyl aryl ethers	159.0426179
Aucuparin|C09918	231.1015944	-1	[M+H]+	KCKBEANTNJGRCV-UHFFFAOYSA-N	C14H14O3	COC1=CC(=CC(=C1O)OC)C2=CC=CC=C2	Biphenyls and derivatives	150.6275911
Aucuparin|C09918	213.0909944	-1	[M+H-H2O]+	KCKBEANTNJGRCV-UHFFFAOYSA-N	C14H14O3	COC1=CC(=CC(=C1O)OC)C2=CC=CC=C2	Biphenyls and derivatives	146.4551292
Aucuparin|C09918	253.0835944	-1	[M+Na]+	KCKBEANTNJGRCV-UHFFFAOYSA-N	C14H14O3	COC1=CC(=CC(=C1O)OC)C2=CC=CC=C2	Biphenyls and derivatives	155.6299291
Aucuparin|C09918	248.1281944	-1	[M+NH4]+	KCKBEANTNJGRCV-UHFFFAOYSA-N	C14H14O3	COC1=CC(=CC(=C1O)OC)C2=CC=CC=C2	Biphenyls and derivatives	154.5109831
Bergenin|C09919	329.0867322	-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	175.5378283
Bergenin|C09919	311.0761322	-1	[M+H-H2O]+	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	172.2621142
Bergenin|C09919	351.0687322	-1	[M+Na]+	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	179.4419348
Bergenin|C09919	346.1133322	-1	[M+NH4]+	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	178.5708977
Brazilin|C09920	287.0914237	-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	165.89928
Brazilin|C09920	269.0808237	-1	[M+H-H2O]+	UWHUTZOCTZJUKC-JKSUJKDBSA-N	C16H14O5	C1C2=CC(=C(C=C2[C@H]3[C@@]1(COC4=C3C=CC(=C4)O)O)O)O	1-benzopyrans	162.3209806
Brazilin|C09920	309.0734237	-1	[M+Na]+	UWHUTZOCTZJUKC-JKSUJKDBSA-N	C16H14O5	C1C2=CC(=C(C=C2[C@H]3[C@@]1(COC4=C3C=CC(=C4)O)O)O)O	1-benzopyrans	170.1742527
Brazilin|C09920	304.1180237	-1	[M+NH4]+	UWHUTZOCTZJUKC-JKSUJKDBSA-N	C16H14O5	C1C2=CC(=C(C=C2[C@H]3[C@@]1(COC4=C3C=CC(=C4)O)O)O)O	1-benzopyrans	169.2194708
3-Butylidene-7-hydroxyphthalide|C09921	205.0859443	-1	[M+H]+	XLFDJKJEYMKLJX-YFHOEESVSA-N	C12H12O3	CCC/C=C\1/C2=C(C(=CC=C2)O)C(=O)O1	Isobenzofuranones	145.4748964
3-Butylidene-7-hydroxyphthalide|C09921	187.0753443	-1	[M+H-H2O]+	XLFDJKJEYMKLJX-YFHOEESVSA-N	C12H12O3	CCC/C=C\1/C2=C(C(=CC=C2)O)C(=O)O1	Isobenzofuranones	141.2485836
3-Butylidene-7-hydroxyphthalide|C09921	227.0679443	-1	[M+Na]+	XLFDJKJEYMKLJX-YFHOEESVSA-N	C12H12O3	CCC/C=C\1/C2=C(C(=CC=C2)O)C(=O)O1	Isobenzofuranones	150.5443282
3-Butylidene-7-hydroxyphthalide|C09921	222.1125443	-1	[M+NH4]+	XLFDJKJEYMKLJX-YFHOEESVSA-N	C12H12O3	CCC/C=C\1/C2=C(C(=CC=C2)O)C(=O)O1	Isobenzofuranones	149.4101291
Cleomiscosin A|C09922	387.1074677	-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	189.3503487
Cleomiscosin A|C09922	369.0968677	-1	[M+H-H2O]+	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	186.5235721
Cleomiscosin A|C09922	409.0894677	-1	[M+Na]+	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	192.706246
Cleomiscosin A|C09922	404.1340677	-1	[M+NH4]+	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	191.9588051
Cyperine|C09923	261.1121591	-1	[M+H]+	KXXZLMLLYMPYJE-UHFFFAOYSA-N	C15H16O4	CC1=CC(=CC(=C1)OC2=C(C=C(C=C2C)OC)O)O	Diphenylethers	159.0874061
Cyperine|C09923	243.1015591	-1	[M+H-H2O]+	KXXZLMLLYMPYJE-UHFFFAOYSA-N	C15H16O4	CC1=CC(=CC(=C1)OC2=C(C=C(C=C2C)OC)O)O	Diphenylethers	155.3252576
Cyperine|C09923	283.0941591	-1	[M+Na]+	KXXZLMLLYMPYJE-UHFFFAOYSA-N	C15H16O4	CC1=CC(=CC(=C1)OC2=C(C=C(C=C2C)OC)O)O	Diphenylethers	163.5878938
Cyperine|C09923	278.1387591	-1	[M+NH4]+	KXXZLMLLYMPYJE-UHFFFAOYSA-N	C15H16O4	CC1=CC(=CC(=C1)OC2=C(C=C(C=C2C)OC)O)O	Diphenylethers	162.5821714
Daphneticin|C09924	387.1074677	-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	189.128782
Daphneticin|C09924	369.0968677	-1	[M+H-H2O]+	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	186.3103877
Daphneticin|C09924	409.0894677	-1	[M+Na]+	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	192.474399
Daphneticin|C09924	404.1340677	-1	[M+NH4]+	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	191.7292802
5,6-Dehydrokawain|C09925	229.0859443	-1	[M+H]+	DKKJNZYHGRUXBS-BQYQJAHWSA-N	C14H12O3	COC1=CC(=O)OC(=C1)/C=C/C2=CC=CC=C2	Kavalactones	149.883428
5,6-Dehydrokawain|C09925	211.0753443	-1	[M+H-H2O]+	DKKJNZYHGRUXBS-BQYQJAHWSA-N	C14H12O3	COC1=CC(=O)OC(=C1)/C=C/C2=CC=CC=C2	Kavalactones	145.5135462
5,6-Dehydrokawain|C09925	251.0679443	-1	[M+Na]+	DKKJNZYHGRUXBS-BQYQJAHWSA-N	C14H12O3	COC1=CC(=O)OC(=C1)/C=C/C2=CC=CC=C2	Kavalactones	155.1269773
5,6-Dehydrokawain|C09925	246.1125443	-1	[M+NH4]+	DKKJNZYHGRUXBS-BQYQJAHWSA-N	C14H12O3	COC1=CC(=O)OC(=C1)/C=C/C2=CC=CC=C2	Kavalactones	153.9536342
Dihydromethysticin|C09926	277.1070737	-1	[M+H]+	RSIWXFIBHXYNFM-NSHDSACASA-N	C15H16O5	COC1=CC(=O)O[C@H](C1)CCC2=CC3=C(C=C2)OCO3	Kavalactones	165.3874716
Dihydromethysticin|C09926	259.0964737	-1	[M+H-H2O]+	RSIWXFIBHXYNFM-NSHDSACASA-N	C15H16O5	COC1=CC(=O)O[C@H](C1)CCC2=CC3=C(C=C2)OCO3	Kavalactones	161.574867
Dihydromethysticin|C09926	299.0890737	-1	[M+Na]+	RSIWXFIBHXYNFM-NSHDSACASA-N	C15H16O5	COC1=CC(=O)O[C@H](C1)CCC2=CC3=C(C=C2)OCO3	Kavalactones	169.9488316
Dihydromethysticin|C09926	294.1336737	-1	[M+NH4]+	RSIWXFIBHXYNFM-NSHDSACASA-N	C15H16O5	COC1=CC(=O)O[C@H](C1)CCC2=CC3=C(C=C2)OCO3	Kavalactones	168.9294545
Euglobal-Ia1|C09927	387.2166243	-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	192.6071757
Euglobal-Ia1|C09927	369.2060243	-1	[M+H-H2O]+	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	190.0238716
Euglobal-Ia1|C09927	409.1986243	-1	[M+Na]+	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	195.6711158
Euglobal-Ia1|C09927	404.2432243	-1	[M+NH4]+	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	194.9889866
Flossonol|C09928	221.1172445	-1	[M+H]+	UCEGSXPHVOXHBN-KCJUWKMLSA-N	C13H16O3	C[C@@H]1C[C@@H](C2=CC(=C(C=C2C1=O)C)OC)O	Tetralins	150.0393064
Flossonol|C09928	203.1066445	-1	[M+H-H2O]+	UCEGSXPHVOXHBN-KCJUWKMLSA-N	C13H16O3	C[C@@H]1C[C@@H](C2=CC(=C(C=C2C1=O)C)OC)O	Tetralins	146.0462841
Flossonol|C09928	243.0992445	-1	[M+Na]+	UCEGSXPHVOXHBN-KCJUWKMLSA-N	C13H16O3	C[C@@H]1C[C@@H](C2=CC(=C(C=C2C1=O)C)OC)O	Tetralins	154.8232281
Flossonol|C09928	238.1438445	-1	[M+NH4]+	UCEGSXPHVOXHBN-KCJUWKMLSA-N	C13H16O3	C[C@@H]1C[C@@H](C2=CC(=C(C=C2C1=O)C)OC)O	Tetralins	153.7534603
Garcinol|C09929	603.3680397	-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	242.8337747
Garcinol|C09929	585.3574397	-1	[M+H-H2O]+	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	241.5770479
Garcinol|C09929	625.3500397	-1	[M+Na]+	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	244.3040413
Garcinol|C09929	620.3946397	-1	[M+NH4]+	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	243.9786997
Goniothalenol|C09930	233.080859	-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	155.5729877
Goniothalenol|C09930	215.070259	-1	[M+H-H2O]+	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	151.3971813
Goniothalenol|C09930	255.062859	-1	[M+Na]+	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	160.5791856
Goniothalenol|C09930	250.107459	-1	[M+NH4]+	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	159.4593909
Haematoxylin|C09931	303.0863383	-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	169.0711095
Haematoxylin|C09931	285.0757383	-1	[M+H-H2O]+	WZUVPPKBWHMQCE-XJKSGUPXSA-N	C16H14O6	C1C2=CC(=C(C=C2[C@H]3[C@@]1(COC4=C3C=CC(=C4O)O)O)O)O	1-benzopyrans	165.6176264
Haematoxylin|C09931	325.0683383	-1	[M+Na]+	WZUVPPKBWHMQCE-XJKSGUPXSA-N	C16H14O6	C1C2=CC(=C(C=C2[C@H]3[C@@]1(COC4=C3C=CC(=C4O)O)O)O)O	1-benzopyrans	173.1932063
Haematoxylin|C09931	320.1129383	-1	[M+NH4]+	WZUVPPKBWHMQCE-XJKSGUPXSA-N	C16H14O6	C1C2=CC(=C(C=C2[C@H]3[C@@]1(COC4=C3C=CC(=C4O)O)O)O)O	1-benzopyrans	172.272935
Haemocorin|C09932	643.202156	-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	241.590612
Haemocorin|C09932	625.191556	-1	[M+H-H2O]+	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	240.6980777
Haemocorin|C09932	665.184156	-1	[M+Na]+	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	242.5964279
Haemocorin|C09932	660.228756	-1	[M+NH4]+	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	242.3776889
Cantleyine|C09933	208.0968434	-1	[M+H]+	MJGLQDXKEOEIFB-LDWIPMOCSA-N	C11H13NO3	C[C@H]1[C@H](CC2=C1C=NC=C2C(=O)OC)O	Pyridinecarboxylic acids	146.3803628
Cantleyine|C09933	190.0862434	-1	[M+H-H2O]+	MJGLQDXKEOEIFB-LDWIPMOCSA-N	C11H13NO3	C[C@H]1[C@H](CC2=C1C=NC=C2C(=O)OC)O	Pyridinecarboxylic acids	142.3211878
Cantleyine|C09933	230.0788434	-1	[M+Na]+	MJGLQDXKEOEIFB-LDWIPMOCSA-N	C11H13NO3	C[C@H]1[C@H](CC2=C1C=NC=C2C(=O)OC)O	Pyridinecarboxylic acids	151.245442
Cantleyine|C09933	225.1234434	-1	[M+NH4]+	MJGLQDXKEOEIFB-LDWIPMOCSA-N	C11H13NO3	C[C@H]1[C@H](CC2=C1C=NC=C2C(=O)OC)O	Pyridinecarboxylic acids	150.1573413
Cassinine|C09934	866.3229996	-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	277.6294832
Cassinine|C09934	848.3123996	-1	[M+H-H2O]+	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	277.5517991
Cassinine|C09934	888.3049996	-1	[M+Na]+	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	277.6665063
Cassinine|C09934	883.3495996	-1	[M+NH4]+	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	277.6636737
Catheduline E2|C09935	701.2705104	-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	254.9070324
Catheduline E2|C09935	683.2599104	-1	[M+H-H2O]+	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	254.1878565
Catheduline E2|C09935	723.2525104	-1	[M+Na]+	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	255.7116026
Catheduline E2|C09935	718.2971104	-1	[M+NH4]+	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	255.537234
Heritonin|C09936	259.1328946	-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	159.7139062
Heritonin|C09936	241.1222946	-1	[M+H-H2O]+	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	156.0264884
Heritonin|C09936	281.1148946	-1	[M+Na]+	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	164.1237143
Heritonin|C09936	276.1594946	-1	[M+NH4]+	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	163.1383815
Celapanine|C09937	570.2333966	-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	229.0735557
Celapanine|C09937	552.2227966	-1	[M+H-H2O]+	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	227.7275628
Celapanine|C09937	592.2153966	-1	[M+Na]+	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	230.6332383
Celapanine|C09937	587.2599966	-1	[M+NH4]+	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	230.2896138
(+)-8-Hydroxycalamenene|C09938	219.1743655	-1	[M+H]+	FDMKIGKOMRSCAW-NWDGAFQWSA-N	C15H22O	C[C@H]1CC[C@@H](C2=CC(=CC(=C12)O)C)C(C)C	Sesquiterpenoids	148.9049304
(+)-8-Hydroxycalamenene|C09938	201.1637655	-1	[M+H-H2O]+	FDMKIGKOMRSCAW-NWDGAFQWSA-N	C15H22O	C[C@H]1CC[C@@H](C2=CC(=CC(=C12)O)C)C(C)C	Sesquiterpenoids	144.9553364
(+)-8-Hydroxycalamenene|C09938	241.1563655	-1	[M+Na]+	FDMKIGKOMRSCAW-NWDGAFQWSA-N	C15H22O	C[C@H]1CC[C@@H](C2=CC(=CC(=C12)O)C)C(C)C	Sesquiterpenoids	153.6373262
(+)-8-Hydroxycalamenene|C09938	236.2009655	-1	[M+NH4]+	FDMKIGKOMRSCAW-NWDGAFQWSA-N	C15H22O	C[C@H]1CC[C@@H](C2=CC(=CC(=C12)O)C)C(C)C	Sesquiterpenoids	152.579031
Strobopinin|C09939	271.096509	-1	[M+H]+	INBPQAJYHSJVRY-ZDUSSCGKSA-N	C16H14O4	CC1=C(C=C2C(=C1O)C(=O)C[C@H](O2)C3=CC=CC=C3)O	Flavanones	163.3206363
Strobopinin|C09939	253.085909	-1	[M+H-H2O]+	INBPQAJYHSJVRY-ZDUSSCGKSA-N	C16H14O4	CC1=C(C=C2C(=C1O)C(=O)C[C@H](O2)C3=CC=CC=C3)O	Flavanones	159.4561582
Strobopinin|C09939	293.078509	-1	[M+Na]+	INBPQAJYHSJVRY-ZDUSSCGKSA-N	C16H14O4	CC1=C(C=C2C(=C1O)C(=O)C[C@H](O2)C3=CC=CC=C3)O	Flavanones	167.9452858
Strobopinin|C09939	288.123109	-1	[M+NH4]+	INBPQAJYHSJVRY-ZDUSSCGKSA-N	C16H14O4	CC1=C(C=C2C(=C1O)C(=O)C[C@H](O2)C3=CC=CC=C3)O	Flavanones	166.9116451
Chaksine|C09940	451.302754	-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	209.3637314
Chaksine|C09940	433.292154	-1	[M+H-H2O]+	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	207.2977166
Chaksine|C09940	473.284754	-1	[M+Na]+	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	211.7960345
Chaksine|C09940	468.329354	-1	[M+NH4]+	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	211.2563081
Hypercalin B|C09941	519.3105248	-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	224.9447616
Hypercalin B|C09941	501.2999248	-1	[M+H-H2O]+	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	223.2004967
Hypercalin B|C09941	541.2925248	-1	[M+Na]+	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	226.9959084
Hypercalin B|C09941	536.3371248	-1	[M+NH4]+	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	226.540989
Karwinaphthol B|C09942	289.1434593	-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	168.9191874
Karwinaphthol B|C09942	271.1328593	-1	[M+H-H2O]+	DJBNDURQGGCIGN-VHSXEESVSA-N	C17H20O4	C[C@H]1CC2=C([C@H](O1)C)C(=C3C(=C2)C=C(C=C3OC)OC)O	Naphthopyrans	165.3762835
Karwinaphthol B|C09942	311.1254593	-1	[M+Na]+	DJBNDURQGGCIGN-VHSXEESVSA-N	C17H20O4	C[C@H]1CC2=C([C@H](O1)C)C(=C3C(=C2)C=C(C=C3OC)OC)O	Naphthopyrans	173.1516186
Karwinaphthol B|C09942	306.1700593	-1	[M+NH4]+	DJBNDURQGGCIGN-VHSXEESVSA-N	C17H20O4	C[C@H]1CC2=C([C@H](O1)C)C(=C3C(=C2)C=C(C=C3OC)OC)O	Naphthopyrans	172.2063623
Dendrobine|C09943	264.1958292	-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	161.2222628
Dendrobine|C09943	246.1852292	-1	[M+H-H2O]+	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	157.780669
Dendrobine|C09943	286.1778292	-1	[M+Na]+	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	165.3331206
Dendrobine|C09943	281.2224292	-1	[M+NH4]+	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	164.4150713
Karwinskione|C09944	529.2221036	-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	227.3133139
Karwinskione|C09944	511.2115036	-1	[M+H-H2O]+	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	225.5179025
Karwinskione|C09944	551.2041036	-1	[M+Na]+	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	229.419663
Karwinskione|C09944	546.2487036	-1	[M+NH4]+	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	228.952992
Deoxynupharidine|C09945	234.1852645	-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	156.0026272
Deoxynupharidine|C09945	216.1746645	-1	[M+H-H2O]+	VACYOTYBTLYIEB-NEBZKDRISA-N	C15H23NO	C[C@H]1CC[C@H]2[C@@H](CC[C@H](N2C1)C3=COC=C3)C	Quinolizines	151.9304565
Deoxynupharidine|C09945	256.1672645	-1	[M+Na]+	VACYOTYBTLYIEB-NEBZKDRISA-N	C15H23NO	C[C@H]1CC[C@H]2[C@@H](CC[C@H](N2C1)C3=COC=C3)C	Quinolizines	160.8844113
Deoxynupharidine|C09945	251.2118645	-1	[M+NH4]+	VACYOTYBTLYIEB-NEBZKDRISA-N	C15H23NO	C[C@H]1CC[C@H]2[C@@H](CC[C@H](N2C1)C3=COC=C3)C	Quinolizines	159.7924614
Enicoflavine|C09946	212.091758	-1	[M+H]+	GBJQPSBGSKNYHV-YVMONPNESA-N	C10H13NO4	C=CC(C=O)C\1(CCOC(=O)/C1=C/N)O	Delta valerolactones	146.1232072
Enicoflavine|C09946	194.081158	-1	[M+H-H2O]+	GBJQPSBGSKNYHV-YVMONPNESA-N	C10H13NO4	C=CC(C=O)C\1(CCOC(=O)/C1=C/N)O	Delta valerolactones	142.1269282
Enicoflavine|C09946	234.073758	-1	[M+Na]+	GBJQPSBGSKNYHV-YVMONPNESA-N	C10H13NO4	C=CC(C=O)C\1(CCOC(=O)/C1=C/N)O	Delta valerolactones	150.9117178
Enicoflavine|C09946	229.118358	-1	[M+NH4]+	GBJQPSBGSKNYHV-YVMONPNESA-N	C10H13NO4	C=CC(C=O)C\1(CCOC(=O)/C1=C/N)O	Delta valerolactones	149.8408576
Kawain|C09947	231.1015944	-1	[M+H]+	XEAQIWGXBXCYFX-GUOLPTJISA-N	C14H14O3	COC1=CC(=O)O[C@H](C1)/C=C/C2=CC=CC=C2	Kavalactones	153.4003141
Kawain|C09947	213.0909944	-1	[M+H-H2O]+	XEAQIWGXBXCYFX-GUOLPTJISA-N	C14H14O3	COC1=CC(=O)O[C@H](C1)/C=C/C2=CC=CC=C2	Kavalactones	149.150942
Kawain|C09947	253.0835944	-1	[M+Na]+	XEAQIWGXBXCYFX-GUOLPTJISA-N	C14H14O3	COC1=CC(=O)O[C@H](C1)/C=C/C2=CC=CC=C2	Kavalactones	158.4965449
Kawain|C09947	248.1281944	-1	[M+NH4]+	XEAQIWGXBXCYFX-GUOLPTJISA-N	C14H14O3	COC1=CC(=O)O[C@H](C1)/C=C/C2=CC=CC=C2	Kavalactones	157.3564319
Kolanone|C09948	503.3156102	-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	225.5124544
Kolanone|C09948	485.3050102	-1	[M+H-H2O]+	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	223.6427714
Kolanone|C09948	525.2976102	-1	[M+Na]+	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	227.7199513
Kolanone|C09948	520.3422102	-1	[M+NH4]+	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	227.2294753
Fabianine|C09949	220.1696145	-1	[M+H]+	ZKWQRKACMGTYMH-JOYOIKCWSA-N	C14H21NO	C[C@H]1CC[C@H](C2=C1C=CC(=N2)C)C(C)(C)O	Hydroquinolines	148.7404253
Fabianine|C09949	202.1590145	-1	[M+H-H2O]+	ZKWQRKACMGTYMH-JOYOIKCWSA-N	C14H21NO	C[C@H]1CC[C@H](C2=C1C=CC(=N2)C)C(C)(C)O	Hydroquinolines	144.7110476
Fabianine|C09949	242.1516145	-1	[M+Na]+	ZKWQRKACMGTYMH-JOYOIKCWSA-N	C14H21NO	C[C@H]1CC[C@H](C2=C1C=CC(=N2)C)C(C)(C)O	Hydroquinolines	153.5702231
Fabianine|C09949	237.1962145	-1	[M+NH4]+	ZKWQRKACMGTYMH-JOYOIKCWSA-N	C14H21NO	C[C@H]1CC[C@H](C2=C1C=CC(=N2)C)C(C)(C)O	Hydroquinolines	152.4899695
Lapachenole|C09950	241.1223299	-1	[M+H]+	BFGQXXNDFKWDMA-UHFFFAOYSA-N	C16H16O2	CC1(C=CC2=C(O1)C3=CC=CC=C3C(=C2)OC)C	Naphthopyrans	152.7009831
Lapachenole|C09950	223.1117299	-1	[M+H-H2O]+	BFGQXXNDFKWDMA-UHFFFAOYSA-N	C16H16O2	CC1(C=CC2=C(O1)C3=CC=CC=C3C(=C2)OC)C	Naphthopyrans	148.5699145
Lapachenole|C09950	263.1043299	-1	[M+Na]+	BFGQXXNDFKWDMA-UHFFFAOYSA-N	C16H16O2	CC1(C=CC2=C(O1)C3=CC=CC=C3C(=C2)OC)C	Naphthopyrans	157.6539183
Lapachenole|C09950	258.1489299	-1	[M+NH4]+	BFGQXXNDFKWDMA-UHFFFAOYSA-N	C16H16O2	CC1(C=CC2=C(O1)C3=CC=CC=C3C(=C2)OC)C	Naphthopyrans	156.546
Maclurin|C09951	263.0550381	-1	[M+H]+	XNWPXDGRBWJIES-UHFFFAOYSA-N	C13H10O6	C1=CC(=C(C=C1C(=O)C2=C(C=C(C=C2O)O)O)O)O	Benzophenones	158.6407389
Maclurin|C09951	245.0444381	-1	[M+H-H2O]+	XNWPXDGRBWJIES-UHFFFAOYSA-N	C13H10O6	C1=CC(=C(C=C1C(=O)C2=C(C=C(C=C2O)O)O)O)O	Benzophenones	154.7516996
Maclurin|C09951	285.0370381	-1	[M+Na]+	XNWPXDGRBWJIES-UHFFFAOYSA-N	C13H10O6	C1=CC(=C(C=C1C(=O)C2=C(C=C(C=C2O)O)O)O)O	Benzophenones	163.2951015
Maclurin|C09951	280.0816381	-1	[M+NH4]+	XNWPXDGRBWJIES-UHFFFAOYSA-N	C13H10O6	C1=CC(=C(C=C1C(=O)C2=C(C=C(C=C2O)O)O)O)O	Benzophenones	162.2547892
Methysticin|C09952	275.0914237	-1	[M+H]+	GTEXBOVBADJOQH-FWEMWIAWSA-N	C15H14O5	COC1=CC(=O)O[C@H](C1)/C=C/C2=CC3=C(C=C2)OCO3	Kavalactones	164.3686758
Methysticin|C09952	257.0808237	-1	[M+H-H2O]+	GTEXBOVBADJOQH-FWEMWIAWSA-N	C15H14O5	COC1=CC(=O)O[C@H](C1)/C=C/C2=CC3=C(C=C2)OCO3	Kavalactones	160.4654762
Methysticin|C09952	297.0734237	-1	[M+Na]+	GTEXBOVBADJOQH-FWEMWIAWSA-N	C15H14O5	COC1=CC(=O)O[C@H](C1)/C=C/C2=CC3=C(C=C2)OCO3	Kavalactones	169.0404504
Methysticin|C09952	292.1180237	-1	[M+NH4]+	GTEXBOVBADJOQH-FWEMWIAWSA-N	C15H14O5	COC1=CC(=O)O[C@H](C1)/C=C/C2=CC3=C(C=C2)OCO3	Kavalactones	167.9961996
Monocerin|C09953	309.1332885	-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	174.1001225
Monocerin|C09953	291.1226885	-1	[M+H-H2O]+	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	170.7505676
Monocerin|C09953	331.1152885	-1	[M+Na]+	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	178.0959217
Monocerin|C09953	326.1598885	-1	[M+NH4]+	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	177.2040663
Nepodin|C09954	217.0859443	-1	[M+H]+	DMLHPCALHMPJHS-UHFFFAOYSA-N	C13H12O3	CC1=C(C(=C2C(=C1)C=CC=C2O)O)C(=O)C	Naphthols and derivatives	146.5393384
Nepodin|C09954	199.0753443	-1	[M+H-H2O]+	DMLHPCALHMPJHS-UHFFFAOYSA-N	C13H12O3	CC1=C(C(=C2C(=C1)C=CC=C2O)O)C(=O)C	Naphthols and derivatives	142.3762374
Nepodin|C09954	239.0679443	-1	[M+Na]+	DMLHPCALHMPJHS-UHFFFAOYSA-N	C13H12O3	CC1=C(C(=C2C(=C1)C=CC=C2O)O)C(=O)C	Naphthols and derivatives	151.5309706
Nepodin|C09954	234.1125443	-1	[M+NH4]+	DMLHPCALHMPJHS-UHFFFAOYSA-N	C13H12O3	CC1=C(C(=C2C(=C1)C=CC=C2O)O)C(=O)C	Naphthols and derivatives	150.41437
Ochratoxin A|C09955	404.0895651	-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	192.0729822
Ochratoxin A|C09955	386.0789651	-1	[M+H-H2O]+	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	189.4930716
Ochratoxin A|C09955	426.0715651	-1	[M+Na]+	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	195.1277895
Ochratoxin A|C09955	421.1161651	-1	[M+NH4]+	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	194.4481972
Ohioensin-A|C09956	373.1070737	-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	188.5297812
Ohioensin-A|C09956	355.0964737	-1	[M+H-H2O]+	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	185.5744719
Ohioensin-A|C09956	395.0890737	-1	[M+Na]+	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	192.043566
Ohioensin-A|C09956	390.1336737	-1	[M+NH4]+	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	191.2604391
Gentianadine|C09957	150.0549785	-1	[M+H]+	SIIDHCZFMSEKDS-UHFFFAOYSA-N	C8H7NO2	C1COC(=O)C2=C1C=CN=C2	Pyranopyridines	130.5500497
Gentianadine|C09957	132.0443785	-1	[M+H-H2O]+	SIIDHCZFMSEKDS-UHFFFAOYSA-N	C8H7NO2	C1COC(=O)C2=C1C=CN=C2	Pyranopyridines	125.8025577
Gentianadine|C09957	172.0369785	-1	[M+Na]+	SIIDHCZFMSEKDS-UHFFFAOYSA-N	C8H7NO2	C1COC(=O)C2=C1C=CN=C2	Pyranopyridines	136.2596157
Gentianadine|C09957	167.0815785	-1	[M+NH4]+	SIIDHCZFMSEKDS-UHFFFAOYSA-N	C8H7NO2	C1COC(=O)C2=C1C=CN=C2	Pyranopyridines	134.980739
Orthosporin|C09958	237.0757736	-1	[M+H]+	XXDAFMSOQNYLBY-LURJTMIESA-N	C12H12O5	C[C@@H](CC1=CC2=CC(=CC(=C2C(=O)O1)O)O)O	Isocoumarins and derivatives	152.3561521
Orthosporin|C09958	219.0651736	-1	[M+H-H2O]+	XXDAFMSOQNYLBY-LURJTMIESA-N	C12H12O5	C[C@@H](CC1=CC2=CC(=CC(=C2C(=O)O1)O)O)O	Isocoumarins and derivatives	148.3594843
Orthosporin|C09958	259.0577736	-1	[M+Na]+	XXDAFMSOQNYLBY-LURJTMIESA-N	C12H12O5	C[C@@H](CC1=CC2=CC(=CC(=C2C(=O)O1)O)O)O	Isocoumarins and derivatives	157.1434452
Orthosporin|C09958	254.1023736	-1	[M+NH4]+	XXDAFMSOQNYLBY-LURJTMIESA-N	C12H12O5	C[C@@H](CC1=CC2=CC(=CC(=C2C(=O)O1)O)O)O	Isocoumarins and derivatives	156.0730198
Paeoniflorin|C09959	481.1704619	-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	207.6974101
Paeoniflorin|C09959	463.1598619	-1	[M+H-H2O]+	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	205.9287929
Paeoniflorin|C09959	503.1524619	-1	[M+Na]+	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	209.7657325
Paeoniflorin|C09959	498.1970619	-1	[M+NH4]+	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	209.3081472
Gentianaine|C09960	142.0498931	-1	[M+H]+	JCVFDMOXFXJTSJ-ONEGZZNKSA-N	C6H7NO3	C1COC(=O)/C(=C/N)/C1=O	Delta valerolactones	129.3535223
Gentianaine|C09960	124.0392931	-1	[M+H-H2O]+	JCVFDMOXFXJTSJ-ONEGZZNKSA-N	C6H7NO3	C1COC(=O)/C(=C/N)/C1=O	Delta valerolactones	124.7042546
Gentianaine|C09960	164.0318931	-1	[M+Na]+	JCVFDMOXFXJTSJ-ONEGZZNKSA-N	C6H7NO3	C1COC(=O)/C(=C/N)/C1=O	Delta valerolactones	134.9434109
Gentianaine|C09960	159.0764931	-1	[M+NH4]+	JCVFDMOXFXJTSJ-ONEGZZNKSA-N	C6H7NO3	C1COC(=O)/C(=C/N)/C1=O	Delta valerolactones	133.691492
Gentianamine|C09961	206.0811933	-1	[M+H]+	PGWRAJMYNMYBFM-UHFFFAOYSA-N	C11H11NO3	C=CC1=C2C(COC(=O)C2=CN=C1)CO	Pyranopyridines	143.921774
Gentianamine|C09961	188.0705933	-1	[M+H-H2O]+	PGWRAJMYNMYBFM-UHFFFAOYSA-N	C11H11NO3	C=CC1=C2C(COC(=O)C2=CN=C1)CO	Pyranopyridines	139.692724
Gentianamine|C09961	228.0631933	-1	[M+Na]+	PGWRAJMYNMYBFM-UHFFFAOYSA-N	C11H11NO3	C=CC1=C2C(COC(=O)C2=CN=C1)CO	Pyranopyridines	148.9944172
Gentianamine|C09961	223.1077933	-1	[M+NH4]+	PGWRAJMYNMYBFM-UHFFFAOYSA-N	C11H11NO3	C=CC1=C2C(COC(=O)C2=CN=C1)CO	Pyranopyridines	147.8595067
Gentioflavine|C09962	194.0811933	-1	[M+H]+	GLNRAZLQBMAROT-UHFFFAOYSA-N	C10H11NO3	CC1C(=C2CCOC(=O)C2=CN1)C=O	Delta valerolactones	142.0376887
Gentioflavine|C09962	176.0705933	-1	[M+H-H2O]+	GLNRAZLQBMAROT-UHFFFAOYSA-N	C10H11NO3	CC1C(=C2CCOC(=O)C2=CN1)C=O	Delta valerolactones	137.7478674
Gentioflavine|C09962	216.0631933	-1	[M+Na]+	GLNRAZLQBMAROT-UHFFFAOYSA-N	C10H11NO3	CC1C(=C2CCOC(=O)C2=CN1)C=O	Delta valerolactones	147.1850552
Gentioflavine|C09962	211.1077933	-1	[M+NH4]+	GLNRAZLQBMAROT-UHFFFAOYSA-N	C10H11NO3	CC1C(=C2CCOC(=O)C2=CN1)C=O	Delta valerolactones	146.0332491
Polygonolide|C09963	221.080859	-1	[M+H]+	ISJYICQTJIFNAX-UHFFFAOYSA-N	C12H12O4	CC1=C(OC(=O)C2=C(C=C(C=C12)OC)O)C	Isocoumarins and derivatives	146.1631446
Polygonolide|C09963	203.070259	-1	[M+H-H2O]+	ISJYICQTJIFNAX-UHFFFAOYSA-N	C12H12O4	CC1=C(OC(=O)C2=C(C=C(C=C12)OC)O)C	Isocoumarins and derivatives	142.0233867
Polygonolide|C09963	243.062859	-1	[M+Na]+	ISJYICQTJIFNAX-UHFFFAOYSA-N	C12H12O4	CC1=C(OC(=O)C2=C(C=C(C=C12)OC)O)C	Isocoumarins and derivatives	151.1260212
Polygonolide|C09963	238.107459	-1	[M+NH4]+	ISJYICQTJIFNAX-UHFFFAOYSA-N	C12H12O4	CC1=C(OC(=O)C2=C(C=C(C=C12)OC)O)C	Isocoumarins and derivatives	150.0159278
Purpurogallin|C09964	221.0444734	-1	[M+H]+	WDGFFVCWBZVLCE-UHFFFAOYSA-N	C11H8O5	C1=CC(=O)C(=C2C(=C1)C=C(C(=C2O)O)O)O	Tropolones	147.0667553
Purpurogallin|C09964	203.0338734	-1	[M+H-H2O]+	WDGFFVCWBZVLCE-UHFFFAOYSA-N	C11H8O5	C1=CC(=O)C(=C2C(=C1)C=C(C(=C2O)O)O)O	Tropolones	142.934059
Purpurogallin|C09964	243.0264734	-1	[M+Na]+	WDGFFVCWBZVLCE-UHFFFAOYSA-N	C11H8O5	C1=CC(=O)C(=C2C(=C1)C=C(C(=C2O)O)O)O	Tropolones	152.0206089
Purpurogallin|C09964	238.0710734	-1	[M+NH4]+	WDGFFVCWBZVLCE-UHFFFAOYSA-N	C11H8O5	C1=CC(=O)C(=C2C(=C1)C=C(C(=C2O)O)O)O	Tropolones	150.9125885
Rhododendrin|C09965	329.1595033	-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	181.1916211
Rhododendrin|C09965	311.1489033	-1	[M+H-H2O]+	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	178.0911424
Rhododendrin|C09965	351.1415033	-1	[M+Na]+	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	184.8821978
Rhododendrin|C09965	346.1861033	-1	[M+NH4]+	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	184.0592599
Robustadial A|C09966	387.2166243	-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	191.9118325
Robustadial A|C09966	369.2060243	-1	[M+H-H2O]+	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	189.4447234
Robustadial A|C09966	409.1986243	-1	[M+Na]+	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	194.8342548
Robustadial A|C09966	404.2432243	-1	[M+NH4]+	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	194.183997
Taxifolin 3-O-acetate|C09967	347.0761675	-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	179.6395672
Taxifolin 3-O-acetate|C09967	329.0655675	-1	[M+H-H2O]+	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	176.3755395
Taxifolin 3-O-acetate|C09967	369.0581675	-1	[M+Na]+	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	183.5290593
Taxifolin 3-O-acetate|C09967	364.1027675	-1	[M+NH4]+	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	182.6613487
Robustaol A|C09968	475.1962828	-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	212.899835
Robustaol A|C09968	457.1856828	-1	[M+H-H2O]+	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	210.7810217
Robustaol A|C09968	497.1782828	-1	[M+Na]+	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	215.3958578
Robustaol A|C09968	492.2228828	-1	[M+NH4]+	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	214.8418355
Sarothralin|C09969	535.2326683	-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	229.045461
Sarothralin|C09969	517.2220683	-1	[M+H-H2O]+	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	227.2256796
Sarothralin|C09969	557.2146683	-1	[M+Na]+	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	231.180989
Sarothralin|C09969	552.2592683	-1	[M+NH4]+	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	230.7077944
Tephrowatsin A|C09970	355.1904095	-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	188.5853658
Tephrowatsin A|C09970	337.1798095	-1	[M+H-H2O]+	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	185.4185422
Tephrowatsin A|C09970	377.1724095	-1	[M+Na]+	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	192.3595646
Tephrowatsin A|C09970	372.2170095	-1	[M+NH4]+	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	191.5175205
Stypandrol|C09971	431.1489386	-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	205.0644632
Stypandrol|C09971	413.1383386	-1	[M+H-H2O]+	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	202.4351987
Stypandrol|C09971	453.1309386	-1	[M+Na]+	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	208.1817694
Stypandrol|C09971	448.1755386	-1	[M+NH4]+	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	207.4878696
Theasinensin A|C09972	915.161473	-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	283.606473
Theasinensin A|C09972	897.150873	-1	[M+H-H2O]+	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	283.6970596
Theasinensin A|C09972	937.143473	-1	[M+Na]+	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	283.4305319
Theasinensin A|C09972	932.188073	-1	[M+NH4]+	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	283.4764285
Tremulacin|C09973	529.1704619	-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	219.1064618
Tremulacin|C09973	511.1598619	-1	[M+H-H2O]+	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	217.5804243
Tremulacin|C09973	551.1524619	-1	[M+Na]+	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	220.8790317
Tremulacin|C09973	546.1970619	-1	[M+NH4]+	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	220.4880798
2,4,8-Trihydroxy-1-tetralone|C09974	195.0652089	-1	[M+H]+	FHAMKLIXDLEUPK-UHFFFAOYSA-N	C10H10O4	C1C(C2=C(C(=CC=C2)O)C(=O)C1O)O	Tetralins	143.5584744
2,4,8-Trihydroxy-1-tetralone|C09974	177.0546089	-1	[M+H-H2O]+	FHAMKLIXDLEUPK-UHFFFAOYSA-N	C10H10O4	C1C(C2=C(C(=CC=C2)O)C(=O)C1O)O	Tetralins	139.3123647
2,4,8-Trihydroxy-1-tetralone|C09974	217.0472089	-1	[M+Na]+	FHAMKLIXDLEUPK-UHFFFAOYSA-N	C10H10O4	C1C(C2=C(C(=CC=C2)O)C(=O)C1O)O	Tetralins	148.6521853
2,4,8-Trihydroxy-1-tetralone|C09974	212.0918089	-1	[M+NH4]+	FHAMKLIXDLEUPK-UHFFFAOYSA-N	C10H10O4	C1C(C2=C(C(=CC=C2)O)C(=O)C1O)O	Tetralins	147.5125032
2',4',6'-Trihydroxy-3'-formyldihydrochalcone|C09975	287.0914237	-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	166.9641012
2',4',6'-Trihydroxy-3'-formyldihydrochalcone|C09975	269.0808237	-1	[M+H-H2O]+	SDPWTOSPDBDEBQ-UHFFFAOYSA-N	C16H14O5	C1=CC=C(C=C1)CCC(=O)C2=C(C=C(C(=C2O)C=O)O)O	2'-Hydroxy-dihydrochalcones	163.279761
2',4',6'-Trihydroxy-3'-formyldihydrochalcone|C09975	309.0734237	-1	[M+Na]+	SDPWTOSPDBDEBQ-UHFFFAOYSA-N	C16H14O5	C1=CC=C(C=C1)CCC(=O)C2=C(C=C(C(=C2O)C=O)O)O	2'-Hydroxy-dihydrochalcones	171.3680959
2',4',6'-Trihydroxy-3'-formyldihydrochalcone|C09975	304.1180237	-1	[M+NH4]+	SDPWTOSPDBDEBQ-UHFFFAOYSA-N	C16H14O5	C1=CC=C(C=C1)CCC(=O)C2=C(C=C(C(=C2O)C=O)O)O	2'-Hydroxy-dihydrochalcones	170.3842691
Uncinatone|C09976	327.1591094	-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	179.0147759
Uncinatone|C09976	309.1485094	-1	[M+H-H2O]+	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	175.8000864
Uncinatone|C09976	349.1411094	-1	[M+Na]+	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	182.8471874
Uncinatone|C09976	344.1857094	-1	[M+NH4]+	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	181.9920436
Vismione D|C09977	411.2166243	-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	202.577962
Vismione D|C09977	393.2060243	-1	[M+H-H2O]+	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	200.3094004
Vismione D|C09977	433.1986243	-1	[M+Na]+	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	205.2583277
Vismione D|C09977	428.2432243	-1	[M+NH4]+	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	204.6626052
Uvaretin|C09978	379.154024	-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	195.6244735
Uvaretin|C09978	361.143424	-1	[M+H-H2O]+	LQHGGFQNRNEFIG-UHFFFAOYSA-N	C23H22O5	COC1=CC(=C(C(=C1C(=O)CCC2=CC=CC=C2)O)CC3=CC=CC=C3O)O	Linear diarylheptanoids	192.5276468
Uvaretin|C09978	401.136024	-1	[M+Na]+	LQHGGFQNRNEFIG-UHFFFAOYSA-N	C23H22O5	COC1=CC(=C(C(=C1C(=O)CCC2=CC=CC=C2)O)CC3=CC=CC=C3O)O	Linear diarylheptanoids	199.3109378
Uvaretin|C09978	396.180624	-1	[M+NH4]+	LQHGGFQNRNEFIG-UHFFFAOYSA-N	C23H22O5	COC1=CC(=C(C(=C1C(=O)CCC2=CC=CC=C2)O)CC3=CC=CC=C3O)O	Linear diarylheptanoids	198.4888899
Xanthochymol|C09979	603.3680397	-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	242.51589
Xanthochymol|C09979	585.3574397	-1	[M+H-H2O]+	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	241.2822932
Xanthochymol|C09979	625.3500397	-1	[M+Na]+	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	243.9579577
Xanthochymol|C09979	620.3946397	-1	[M+NH4]+	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	243.6389695
Yangonin|C09980	259.096509	-1	[M+H]+	XLHIYUYCSMZCCC-VMPITWQZSA-N	C15H14O4	COC1=CC=C(C=C1)/C=C/C2=CC(=CC(=O)O2)OC	Kavalactones	158.8195256
Yangonin|C09980	241.085909	-1	[M+H-H2O]+	XLHIYUYCSMZCCC-VMPITWQZSA-N	C15H14O4	COC1=CC=C(C=C1)/C=C/C2=CC(=CC(=O)O2)OC	Kavalactones	154.729355
Yangonin|C09980	281.078509	-1	[M+Na]+	XLHIYUYCSMZCCC-VMPITWQZSA-N	C15H14O4	COC1=CC=C(C=C1)/C=C/C2=CC(=CC(=O)O2)OC	Kavalactones	163.7203921
Yangonin|C09980	276.123109	-1	[M+NH4]+	XLHIYUYCSMZCCC-VMPITWQZSA-N	C15H14O4	COC1=CC=C(C=C1)/C=C/C2=CC(=CC(=O)O2)OC	Kavalactones	162.6244162
Zearalenone|C09981	319.154024	-1	[M+H]+	MBMQEIFVQACCCH-QBODLPLBSA-N	C18H22O5	C[C@H]1CCCC(=O)CCC/C=C/C2=CC(=CC(=C2C(=O)O1)O)O	Zearalenones	178.5080898
Zearalenone|C09981	301.143424	-1	[M+H-H2O]+	MBMQEIFVQACCCH-QBODLPLBSA-N	C18H22O5	C[C@H]1CCCC(=O)CCC/C=C/C2=CC(=CC(=C2C(=O)O1)O)O	Zearalenones	174.9769898
Zearalenone|C09981	341.136024	-1	[M+Na]+	MBMQEIFVQACCCH-QBODLPLBSA-N	C18H22O5	C[C@H]1CCCC(=O)CCC/C=C/C2=CC(=CC(=C2C(=O)O1)O)O	Zearalenones	182.7257463
Zearalenone|C09981	336.180624	-1	[M+NH4]+	MBMQEIFVQACCCH-QBODLPLBSA-N	C18H22O5	C[C@H]1CCCC(=O)CCC/C=C/C2=CC(=CC(=C2C(=O)O1)O)O	Zearalenones	181.7838534
Acerosin|C09982	361.0918176	-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	183.2554991
Acerosin|C09982	343.0812176	-1	[M+H-H2O]+	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	180.0629904
Acerosin|C09982	383.0738176	-1	[M+Na]+	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	187.0576988
Acerosin|C09982	378.1184176	-1	[M+NH4]+	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	186.2096642
Zinnolide|C09983	279.1227238	-1	[M+H]+	CYYPEFYKFZTPFE-UHFFFAOYSA-N	C15H18O5	CC1=C(C=C2C(=C1OC)C(OC2=O)O)OCC=C(C)C	Benzofuranones	162.9647728
Zinnolide|C09983	261.1121238	-1	[M+H-H2O]+	CYYPEFYKFZTPFE-UHFFFAOYSA-N	C15H18O5	CC1=C(C=C2C(=C1OC)C(OC2=O)O)OCC=C(C)C	Benzofuranones	159.5308336
Zinnolide|C09983	301.1047238	-1	[M+Na]+	CYYPEFYKFZTPFE-UHFFFAOYSA-N	C15H18O5	CC1=C(C=C2C(=C1OC)C(OC2=O)O)OCC=C(C)C	Benzofuranones	167.0646355
Zinnolide|C09983	296.1493238	-1	[M+NH4]+	CYYPEFYKFZTPFE-UHFFFAOYSA-N	C15H18O5	CC1=C(C=C2C(=C1OC)C(OC2=O)O)OCC=C(C)C	Benzofuranones	166.1492223
N-(p-Hydroxyphenethyl)actinidine|C09984	269.1774395	-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	165.8639589
N-(p-Hydroxyphenethyl)actinidine|C09984	251.1668395	-1	[M+H-H2O]+	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	162.3581507
N-(p-Hydroxyphenethyl)actinidine|C09984	291.1594395	-1	[M+Na]+	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	170.0526843
N-(p-Hydroxyphenethyl)actinidine|C09984	286.2040395	-1	[M+NH4]+	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	169.1171308
Jasminine|C09985	221.0920923	-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	148.8723444
Jasminine|C09985	203.0814923	-1	[M+H-H2O]+	KSMITTDZTTZFML-LURJTMIESA-N	C11H12N2O3	C[C@H]1C2=C(CC(=O)N1)C(=CN=C2)C(=O)OC	Naphthyridine carboxylic acids and derivatives	144.860194
Jasminine|C09985	243.0740923	-1	[M+Na]+	KSMITTDZTTZFML-LURJTMIESA-N	C11H12N2O3	C[C@H]1C2=C(CC(=O)N1)C(=CN=C2)C(=O)OC	Naphthyridine carboxylic acids and derivatives	153.6792921
Jasminine|C09985	238.1186923	-1	[M+NH4]+	KSMITTDZTTZFML-LURJTMIESA-N	C11H12N2O3	C[C@H]1C2=C(CC(=O)N1)C(=CN=C2)C(=O)OC	Naphthyridine carboxylic acids and derivatives	152.6043649
Rhexifoline|C09986	208.0968434	-1	[M+H]+	SEQJFRYHSZPDOC-HZGVNTEJSA-N	C11H13NO3	C[C@@H]1C[C@H](C2=C1C=NC=C2C(=O)OC)O	Pyridinecarboxylic acids	146.3117511
Rhexifoline|C09986	190.0862434	-1	[M+H-H2O]+	SEQJFRYHSZPDOC-HZGVNTEJSA-N	C11H13NO3	C[C@@H]1C[C@H](C2=C1C=NC=C2C(=O)OC)O	Pyridinecarboxylic acids	142.2512781
Rhexifoline|C09986	230.0788434	-1	[M+Na]+	SEQJFRYHSZPDOC-HZGVNTEJSA-N	C11H13NO3	C[C@@H]1C[C@H](C2=C1C=NC=C2C(=O)OC)O	Pyridinecarboxylic acids	151.1784315
Rhexifoline|C09986	225.1234434	-1	[M+NH4]+	SEQJFRYHSZPDOC-HZGVNTEJSA-N	C11H13NO3	C[C@@H]1C[C@H](C2=C1C=NC=C2C(=O)OC)O	Pyridinecarboxylic acids	150.0899683
beta-Skytanthine|C09987	168.1746998	-1	[M+H]+	HGTMGCDIPYGVKA-ZDCRXTMVSA-N	C11H21N	C[C@H]1CC[C@H]2[C@H]1CN(C[C@H]2C)C	Piperidines	135.0199362
beta-Skytanthine|C09987	150.1640998	-1	[M+H-H2O]+	HGTMGCDIPYGVKA-ZDCRXTMVSA-N	C11H21N	C[C@H]1CC[C@H]2[C@H]1CN(C[C@H]2C)C	Piperidines	130.6434955
beta-Skytanthine|C09987	190.1566998	-1	[M+Na]+	HGTMGCDIPYGVKA-ZDCRXTMVSA-N	C11H21N	C[C@H]1CC[C@H]2[C@H]1CN(C[C@H]2C)C	Piperidines	140.2761411
beta-Skytanthine|C09987	185.2012998	-1	[M+NH4]+	HGTMGCDIPYGVKA-ZDCRXTMVSA-N	C11H21N	C[C@H]1CC[C@H]2[C@H]1CN(C[C@H]2C)C	Piperidines	139.0995034
Tecomine|C09988	180.1383143	-1	[M+H]+	QGCAKXUASFKRJA-NRPADANISA-N	C11H17NO	C[C@H]1CN(C[C@@H]2C1=CC(=O)[C@H]2C)C	Piperidines	137.50951
Tecomine|C09988	162.1277143	-1	[M+H-H2O]+	QGCAKXUASFKRJA-NRPADANISA-N	C11H17NO	C[C@H]1CN(C[C@@H]2C1=CC(=O)[C@H]2C)C	Piperidines	133.1928953
Tecomine|C09988	202.1203143	-1	[M+Na]+	QGCAKXUASFKRJA-NRPADANISA-N	C11H17NO	C[C@H]1CN(C[C@@H]2C1=CC(=O)[C@H]2C)C	Piperidines	142.6913386
Tecomine|C09988	197.1649143	-1	[M+NH4]+	QGCAKXUASFKRJA-NRPADANISA-N	C11H17NO	C[C@H]1CN(C[C@@H]2C1=CC(=O)[C@H]2C)C	Piperidines	141.531596
Tecostanine|C09989	184.1696145	-1	[M+H]+	CRVXJVHSLVEDRI-UHFFFAOYSA-N	C11H21NO	CC1CCC2C1CN(CC2CO)C	Piperidines	140.0854658
Tecostanine|C09989	166.1590145	-1	[M+H-H2O]+	CRVXJVHSLVEDRI-UHFFFAOYSA-N	C11H21NO	CC1CCC2C1CN(CC2CO)C	Piperidines	135.8820489
Tecostanine|C09989	206.1516145	-1	[M+Na]+	CRVXJVHSLVEDRI-UHFFFAOYSA-N	C11H21NO	CC1CCC2C1CN(CC2CO)C	Piperidines	145.1289302
Tecostanine|C09989	201.1962145	-1	[M+NH4]+	CRVXJVHSLVEDRI-UHFFFAOYSA-N	C11H21NO	CC1CCC2C1CN(CC2CO)C	Piperidines	144.0003962
Thiobinupharidine|C09990	495.3039999	-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	224.1576988
Thiobinupharidine|C09990	477.2933999	-1	[M+H-H2O]+	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	222.290337
Thiobinupharidine|C09990	517.2859999	-1	[M+Na]+	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	226.3574224
Thiobinupharidine|C09990	512.3305999	-1	[M+NH4]+	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	225.8691728
Valerianine|C09991	178.1226642	-1	[M+H]+	ZRJLCVQCZVXUFB-QMMMGPOBSA-N	C11H15NO	C[C@H]1CCC2=C(C=NC=C12)COC	Pyridines and derivatives	138.8759723
Valerianine|C09991	160.1120642	-1	[M+H-H2O]+	ZRJLCVQCZVXUFB-QMMMGPOBSA-N	C11H15NO	C[C@H]1CCC2=C(C=NC=C12)COC	Pyridines and derivatives	134.5435246
Valerianine|C09991	200.1046642	-1	[M+Na]+	ZRJLCVQCZVXUFB-QMMMGPOBSA-N	C11H15NO	C[C@H]1CCC2=C(C=NC=C12)COC	Pyridines and derivatives	144.0768033
Valerianine|C09991	195.1492642	-1	[M+NH4]+	ZRJLCVQCZVXUFB-QMMMGPOBSA-N	C11H15NO	C[C@H]1CCC2=C(C=NC=C12)COC	Pyridines and derivatives	142.9128085
Wilfordine|C09992	884.2971787	-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	276.4987398
Wilfordine|C09992	866.2865787	-1	[M+H-H2O]+	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	276.500768
Wilfordine|C09992	906.2791787	-1	[M+Na]+	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	276.4383989
Wilfordine|C09992	901.3237787	-1	[M+NH4]+	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	276.4575198
Adouetine X|C09993	501.3435562	-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	227.2850372
Adouetine X|C09993	483.3329562	-1	[M+H-H2O]+	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	225.7265863
Adouetine X|C09993	523.3255562	-1	[M+Na]+	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	229.1036182
Adouetine X|C09993	518.3701562	-1	[M+NH4]+	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	228.7016776
Adouetine Y|C09994	569.3122561	-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	242.4110645
Adouetine Y|C09994	551.3016561	-1	[M+H-H2O]+	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	241.0094992
Adouetine Y|C09994	591.2942561	-1	[M+Na]+	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	244.0394033
Adouetine Y|C09994	586.3388561	-1	[M+NH4]+	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	243.6802236
Adouetine Z|C09995	700.3493699	-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	264.4753418
Adouetine Z|C09995	682.3387699	-1	[M+H-H2O]+	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	263.9863436
Adouetine Z|C09995	722.3313699	-1	[M+Na]+	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	264.9976236
Adouetine Z|C09995	717.3759699	-1	[M+NH4]+	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	264.887017
Americine|C09996	546.307505	-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	234.7358161
Americine|C09996	528.296905	-1	[M+H-H2O]+	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	233.2601656
Americine|C09996	568.289505	-1	[M+Na]+	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	236.4517896
Americine|C09996	563.334105	-1	[M+NH4]+	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	236.073124
Amphibine A|C09997	574.3388052	-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	242.4432291
Amphibine A|C09997	556.3282052	-1	[M+H-H2O]+	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	241.1238875
Amphibine A|C09997	596.3208052	-1	[M+Na]+	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	243.973424
Amphibine A|C09997	591.3654052	-1	[M+NH4]+	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	243.636155
Amphibine B|C09998	666.36502	-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	260.1955899
Amphibine B|C09998	648.35442	-1	[M+H-H2O]+	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	259.4876256
Amphibine B|C09998	688.34702	-1	[M+Na]+	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	260.9856495
Amphibine B|C09998	683.39162	-1	[M+NH4]+	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	260.814633
Aralionine A|C09999	583.2915206	-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	242.8597917
Aralionine A|C09999	565.2809206	-1	[M+H-H2O]+	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	241.5554529
Aralionine A|C09999	605.2735206	-1	[M+Na]+	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	244.3682916
Aralionine A|C09999	600.3181206	-1	[M+NH4]+	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	244.0362368
Canthiumine|C10000	553.2809559	-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	234.838342
Canthiumine|C10000	535.2703559	-1	[M+H-H2O]+	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	233.413873
Canthiumine|C10000	575.2629559	-1	[M+Na]+	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	236.4913363
Canthiumine|C10000	570.3075559	-1	[M+NH4]+	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	236.126916
Ceanothine B|C10001	505.2809559	-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	223.948237
Ceanothine B|C10001	487.2703559	-1	[M+H-H2O]+	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	222.1841387
Ceanothine B|C10001	527.2629559	-1	[M+Na]+	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	226.0139135
Ceanothine B|C10001	522.3075559	-1	[M+NH4]+	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	225.5566478
Crenatine A|C10002	569.3122561	-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	242.2630477
Crenatine A|C10002	551.3016561	-1	[M+H-H2O]+	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	240.9288549
Crenatine A|C10002	591.2942561	-1	[M+Na]+	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	243.8083469
Crenatine A|C10002	586.3388561	-1	[M+NH4]+	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	243.4679631
Frangulanine|C10003	501.3435562	-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	227.2342902
Frangulanine|C10003	483.3329562	-1	[M+H-H2O]+	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	225.677006
Frangulanine|C10003	523.3255562	-1	[M+Na]+	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	229.0513823
Frangulanine|C10003	518.3701562	-1	[M+NH4]+	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	228.6497835
Hymenocardine|C10004	675.3864837	-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	259.3833658
Hymenocardine|C10004	657.3758837	-1	[M+H-H2O]+	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	258.7320315
Hymenocardine|C10004	697.3684837	-1	[M+Na]+	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	260.1060715
Hymenocardine|C10004	692.4130837	-1	[M+NH4]+	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	259.950068
Integerrenine|C10005	535.3279062	-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	234.3645867
Integerrenine|C10005	517.3173062	-1	[M+H-H2O]+	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	232.8592074
Integerrenine|C10005	557.3099062	-1	[M+Na]+	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	236.1193967
Integerrenine|C10005	552.3545062	-1	[M+NH4]+	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	235.7317328
Integerressine|C10006	555.296606	-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	238.1614774
Integerressine|C10006	537.286006	-1	[M+H-H2O]+	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	236.6923842
Integerressine|C10006	577.278606	-1	[M+Na]+	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	239.8696194
Integerressine|C10006	572.323206	-1	[M+NH4]+	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	239.4927022
Integerrine|C10007	594.307505	-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	245.5822072
Integerrine|C10007	576.296905	-1	[M+H-H2O]+	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	244.345292
Integerrine|C10007	616.289505	-1	[M+Na]+	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	247.0092699
Integerrine|C10007	611.334105	-1	[M+NH4]+	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	246.6954898
Lasiodine A|C10008	700.3704993	-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	272.3014787
Lasiodine A|C10008	682.3598993	-1	[M+H-H2O]+	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	271.6242596
Lasiodine A|C10008	722.3524993	-1	[M+Na]+	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	273.0559884
Lasiodine A|C10008	717.3970993	-1	[M+NH4]+	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	272.8927948
Mucronine A|C10009	507.296606	-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	226.8698635
Mucronine A|C10009	489.286006	-1	[M+H-H2O]+	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	225.0977833
Mucronine A|C10009	529.278606	-1	[M+Na]+	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	228.9473398
Mucronine A|C10009	524.323206	-1	[M+NH4]+	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	228.4872166
Mucronine B|C10010	493.2809559	-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	223.3268001
Mucronine B|C10010	475.2703559	-1	[M+H-H2O]+	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	221.4472253
Mucronine B|C10010	515.2629559	-1	[M+Na]+	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	225.5331303
Mucronine B|C10010	510.3075559	-1	[M+NH4]+	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	225.0441873
Nummularine F|C10011	429.2496558	-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	204.7934505
Nummularine F|C10011	411.2390558	-1	[M+H-H2O]+	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	202.5746538
Nummularine F|C10011	451.2316558	-1	[M+Na]+	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	207.4115688
Nummularine F|C10011	446.2762558	-1	[M+NH4]+	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	206.8300214
Pandamine|C10012	553.3384709	-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	236.6818309
Pandamine|C10012	535.3278709	-1	[M+H-H2O]+	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	235.3382427
Pandamine|C10012	575.3204709	-1	[M+Na]+	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	238.2393883
Pandamine|C10012	570.3650709	-1	[M+NH4]+	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	237.8961663
Sativanine B|C10013	519.296606	-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	227.6054184
Sativanine B|C10013	501.286006	-1	[M+H-H2O]+	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	225.9815925
Sativanine B|C10013	541.278606	-1	[M+Na]+	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	229.502501
Sativanine B|C10013	536.323206	-1	[M+NH4]+	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	229.0829876
Scutianine F|C10014	652.3493699	-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	256.077781
Scutianine F|C10014	634.3387699	-1	[M+H-H2O]+	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	255.3200342
Scutianine F|C10014	674.3313699	-1	[M+Na]+	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	256.9257009
Scutianine F|C10014	669.3759699	-1	[M+NH4]+	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	256.7419202
Zizyphine A|C10015	612.3755847	-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	244.7212068
Zizyphine A|C10015	594.3649847	-1	[M+H-H2O]+	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	243.8784434
Zizyphine A|C10015	634.3575847	-1	[M+Na]+	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	245.6741945
Zizyphine A|C10015	629.4021847	-1	[M+NH4]+	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	245.4666068
Zizyphine F|C10016	598.3599346	-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	241.1385849
Zizyphine F|C10016	580.3493346	-1	[M+H-H2O]+	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	240.251668
Zizyphine F|C10016	620.3419346	-1	[M+Na]+	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	242.1429408
Zizyphine F|C10016	615.3865346	-1	[M+NH4]+	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	241.9240163
Agathisflavone|C10017	539.0972969	-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	233.9292728
Agathisflavone|C10017	521.0866969	-1	[M+H-H2O]+	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	231.8149882
Agathisflavone|C10017	561.0792969	-1	[M+Na]+	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	236.4189575
Agathisflavone|C10017	556.1238969	-1	[M+NH4]+	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	235.8664382
Amentoflavone|C10018	539.0972969	-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	233.4763699
Amentoflavone|C10018	521.0866969	-1	[M+H-H2O]+	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	231.3250371
Amentoflavone|C10018	561.0792969	-1	[M+Na]+	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	236.0110358
Amentoflavone|C10018	556.1238969	-1	[M+NH4]+	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	235.4483997
Apigenin 7,4'-dimethyl ether|C10019	299.0914237	-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	169.1538956
Apigenin 7,4'-dimethyl ether|C10019	281.0808237	-1	[M+H-H2O]+	LZERJKGWTQYMBB-UHFFFAOYSA-N	C17H14O5	COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC)O	7-O-methylated flavonoids	165.4250517
Apigenin 7,4'-dimethyl ether|C10019	321.0734237	-1	[M+Na]+	LZERJKGWTQYMBB-UHFFFAOYSA-N	C17H14O5	COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC)O	7-O-methylated flavonoids	173.6122026
Apigenin 7,4'-dimethyl ether|C10019	316.1180237	-1	[M+NH4]+	LZERJKGWTQYMBB-UHFFFAOYSA-N	C17H14O5	COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC)O	7-O-methylated flavonoids	172.6161323
Apigenin 7-(6''-malonylglucoside)|C10020	519.1133409	-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	214.3984781
Apigenin 7-(6''-malonylglucoside)|C10020	501.1027409	-1	[M+H-H2O]+	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	212.599902
Apigenin 7-(6''-malonylglucoside)|C10020	541.0953409	-1	[M+Na]+	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	216.5022423
Apigenin 7-(6''-malonylglucoside)|C10020	536.1399409	-1	[M+NH4]+	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	216.036773
Axillarin|C10021	347.0761675	-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	179.1955172
Axillarin|C10021	329.0655675	-1	[M+H-H2O]+	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	175.8747088
Axillarin|C10021	369.0581675	-1	[M+Na]+	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	183.1542272
Axillarin|C10021	364.1027675	-1	[M+NH4]+	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	182.2709218
Azaleatin|C10022	317.0656028	-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	171.9014257
Azaleatin|C10022	299.0550028	-1	[M+H-H2O]+	RJBAXROZAXAEEM-UHFFFAOYSA-N	C16H12O7	COC1=C2C(=CC(=C1)O)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O	Flavonols	168.3212201
Azaleatin|C10022	339.0476028	-1	[M+Na]+	RJBAXROZAXAEEM-UHFFFAOYSA-N	C16H12O7	COC1=C2C(=CC(=C1)O)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O	Flavonols	176.1772639
Azaleatin|C10022	334.0922028	-1	[M+NH4]+	RJBAXROZAXAEEM-UHFFFAOYSA-N	C16H12O7	COC1=C2C(=CC(=C1)O)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O	Flavonols	175.2224246
Baicalein|C10023	271.0601235	-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	161.0541885
Baicalein|C10023	253.0495235	-1	[M+H-H2O]+	FXNFHKRTJBSTCS-UHFFFAOYSA-N	C15H10O5	C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O)O)O	Flavones	157.0948375
Baicalein|C10023	293.0421235	-1	[M+Na]+	FXNFHKRTJBSTCS-UHFFFAOYSA-N	C15H10O5	C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O)O)O	Flavones	165.7943916
Baicalein|C10023	288.0867235	-1	[M+NH4]+	FXNFHKRTJBSTCS-UHFFFAOYSA-N	C15H10O5	C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O)O)O	Flavones	164.7347266
Baicalein 5,6,7-trimethyl ether|C10024	313.1070737	-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	172.3899026
Baicalein 5,6,7-trimethyl ether|C10024	295.0964737	-1	[M+H-H2O]+	HJNJAUYFFFOFBW-UHFFFAOYSA-N	C18H16O5	COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)OC)OC	7-O-methylated flavonoids	168.7662166
Baicalein 5,6,7-trimethyl ether|C10024	335.0890737	-1	[M+Na]+	HJNJAUYFFFOFBW-UHFFFAOYSA-N	C18H16O5	COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)OC)OC	7-O-methylated flavonoids	176.7196668
Baicalein 5,6,7-trimethyl ether|C10024	330.1336737	-1	[M+NH4]+	HJNJAUYFFFOFBW-UHFFFAOYSA-N	C18H16O5	COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)OC)OC	7-O-methylated flavonoids	175.7525896
Baicalin|C10025	447.0922115	-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	201.8068411
Baicalin|C10025	429.0816115	-1	[M+H-H2O]+	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	199.3479945
Baicalin|C10025	469.0742115	-1	[M+Na]+	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	204.7135421
Baicalin|C10025	464.1188115	-1	[M+NH4]+	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	204.0673652
Carlinoside|C10026	581.1501204	-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	230.5379948
Carlinoside|C10026	563.1395204	-1	[M+H-H2O]+	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	228.9718228
Carlinoside|C10026	603.1321204	-1	[M+Na]+	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	232.3606003
Carlinoside|C10026	598.1767204	-1	[M+NH4]+	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	231.9582654
Chlorflavonin|C10027	379.0579306	-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	184.1614481
Chlorflavonin|C10027	361.0473306	-1	[M+H-H2O]+	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	181.0212239
Chlorflavonin|C10027	401.0399306	-1	[M+Na]+	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	187.899411
Chlorflavonin|C10027	396.0845306	-1	[M+NH4]+	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	187.0658955
Chrysin|C10028	255.0652089	-1	[M+H]+	RTIXKCRFFJGDFG-UHFFFAOYSA-N	C15H10O4	C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O	Flavones	156.8268947
Chrysin|C10028	237.0546089	-1	[M+H-H2O]+	RTIXKCRFFJGDFG-UHFFFAOYSA-N	C15H10O4	C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O	Flavones	152.7166037
Chrysin|C10028	277.0472089	-1	[M+Na]+	RTIXKCRFFJGDFG-UHFFFAOYSA-N	C15H10O4	C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O	Flavones	161.7521773
Chrysin|C10028	272.0918089	-1	[M+NH4]+	RTIXKCRFFJGDFG-UHFFFAOYSA-N	C15H10O4	C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O	Flavones	160.6507118
5,7-Dimethoxyflavone|C10029	283.096509	-1	[M+H]+	JRFZSUMZAUHNSL-UHFFFAOYSA-N	C17H14O4	COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)OC	7-O-methylated flavonoids	164.266692
5,7-Dimethoxyflavone|C10029	265.085909	-1	[M+H-H2O]+	JRFZSUMZAUHNSL-UHFFFAOYSA-N	C17H14O4	COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)OC	7-O-methylated flavonoids	160.3679101
5,7-Dimethoxyflavone|C10029	305.078509	-1	[M+Na]+	JRFZSUMZAUHNSL-UHFFFAOYSA-N	C17H14O4	COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)OC	7-O-methylated flavonoids	168.9330681
5,7-Dimethoxyflavone|C10029	300.123109	-1	[M+NH4]+	JRFZSUMZAUHNSL-UHFFFAOYSA-N	C17H14O4	COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)OC	7-O-methylated flavonoids	167.8900341
Chrysosplenetin|C10030	375.1074677	-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	186.7650869
Chrysosplenetin|C10030	357.0968677	-1	[M+H-H2O]+	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	183.6582537
Chrysosplenetin|C10030	397.0894677	-1	[M+Na]+	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	190.462893
Chrysosplenetin|C10030	392.1340677	-1	[M+NH4]+	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	189.6383723
Chrysosplenol C|C10031	361.0918176	-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	182.7411377
Chrysosplenol C|C10031	343.0812176	-1	[M+H-H2O]+	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	179.500816
Chrysosplenol C|C10031	383.0738176	-1	[M+Na]+	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	186.6016734
Chrysosplenol C|C10031	378.1184176	-1	[M+NH4]+	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	185.7404909
Cirsilineol|C10032	345.096903	-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	179.8300283
Cirsilineol|C10032	327.086303	-1	[M+H-H2O]+	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	176.4838973
Cirsilineol|C10032	367.078903	-1	[M+Na]+	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	183.8201031
Cirsilineol|C10032	362.123503	-1	[M+NH4]+	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	182.9296837
Cirsiliol|C10033	331.0812529	-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	175.9597329
Cirsiliol|C10033	313.0706529	-1	[M+H-H2O]+	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	172.5111973
Cirsiliol|C10033	353.0632529	-1	[M+Na]+	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	180.074731
Cirsiliol|C10033	348.1078529	-1	[M+NH4]+	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	179.1561593
Cupressuflavone|C10034	539.0972969	-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	233.6146586
Cupressuflavone|C10034	521.0866969	-1	[M+H-H2O]+	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	231.4617177
Cupressuflavone|C10034	561.0792969	-1	[M+Na]+	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	236.1512896
Cupressuflavone|C10034	556.1238969	-1	[M+NH4]+	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	235.5882103
Dasytrichone|C10035	297.1121591	-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	167.8723899
Dasytrichone|C10035	279.1015591	-1	[M+H-H2O]+	VOEVEGYLKQKGLZ-UHFFFAOYSA-N	C18H16O4	CC1=C(C2=C(C(C1=O)(C)C)OC(=CC2=O)C3=CC=CC=C3)O	Pyranones and derivatives	164.2239367
Dasytrichone|C10035	319.0941591	-1	[M+Na]+	VOEVEGYLKQKGLZ-UHFFFAOYSA-N	C18H16O4	CC1=C(C2=C(C(C1=O)(C)C)OC(=CC2=O)C3=CC=CC=C3)O	Pyranones and derivatives	172.2332741
Dasytrichone|C10035	314.1387591	-1	[M+NH4]+	VOEVEGYLKQKGLZ-UHFFFAOYSA-N	C18H16O4	CC1=C(C2=C(C(C1=O)(C)C)OC(=CC2=O)C3=CC=CC=C3)O	Pyranones and derivatives	171.2590977
Datiscetin|C10036	287.0550381	-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	164.2752424
Datiscetin|C10036	269.0444381	-1	[M+H-H2O]+	WCNLFPKXBGWWDS-UHFFFAOYSA-N	C15H10O6	C1=CC=C(C(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O	Flavonols	160.4257024
Datiscetin|C10036	309.0370381	-1	[M+Na]+	WCNLFPKXBGWWDS-UHFFFAOYSA-N	C15H10O6	C1=CC=C(C(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O	Flavonols	168.8807229
Datiscetin|C10036	304.0816381	-1	[M+NH4]+	WCNLFPKXBGWWDS-UHFFFAOYSA-N	C15H10O6	C1=CC=C(C(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O	Flavonols	167.8514919
Resokaempherol|C10037	271.0601235	-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	160.9053245
Resokaempherol|C10037	253.0495235	-1	[M+H-H2O]+	OBWHQJYOOCRPST-UHFFFAOYSA-N	C15H10O5	C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)O	Flavonols	156.945372
Resokaempherol|C10037	293.0421235	-1	[M+Na]+	OBWHQJYOOCRPST-UHFFFAOYSA-N	C15H10O5	C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)O	Flavonols	165.6462757
Resokaempherol|C10037	288.0867235	-1	[M+NH4]+	OBWHQJYOOCRPST-UHFFFAOYSA-N	C15H10O5	C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)O	Flavonols	164.5864407
Diosmetin|C10038	301.0706882	-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	168.5058587
Diosmetin|C10038	283.0600882	-1	[M+H-H2O]+	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	164.793704
Diosmetin|C10038	323.0526882	-1	[M+Na]+	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	172.9432997
Diosmetin|C10038	318.0972882	-1	[M+NH4]+	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	171.9519806
Diosmin|C10039	609.1814206	-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	234.0643633
Diosmin|C10039	591.1708206	-1	[M+H-H2O]+	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	232.8951742
Diosmin|C10039	631.1634206	-1	[M+Na]+	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	235.4050402
Diosmin|C10039	626.2080206	-1	[M+NH4]+	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	235.1110887
Eupatilin|C10040	345.096903	-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	180.2540115
Eupatilin|C10040	327.086303	-1	[M+H-H2O]+	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	176.9212831
Eupatilin|C10040	367.078903	-1	[M+Na]+	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	184.2278153
Eupatilin|C10040	362.123503	-1	[M+NH4]+	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	183.3410553
Fisetin|C10041	287.0550381	-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	164.4877853
Fisetin|C10041	269.0444381	-1	[M+H-H2O]+	XHEFDIBZLJXQHF-UHFFFAOYSA-N	C15H10O6	C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)O)O	Flavonols	160.6576613
Fisetin|C10041	309.0370381	-1	[M+Na]+	XHEFDIBZLJXQHF-UHFFFAOYSA-N	C15H10O6	C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)O)O	Flavonols	169.0695705
Fisetin|C10041	304.0816381	-1	[M+NH4]+	XHEFDIBZLJXQHF-UHFFFAOYSA-N	C15H10O6	C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)O)O	Flavonols	168.0456806
Fisetin 8-C-glucoside|C10042	449.1078616	-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	206.4443591
Fisetin 8-C-glucoside|C10042	431.0972616	-1	[M+H-H2O]+	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	203.8537109
Fisetin 8-C-glucoside|C10042	471.0898616	-1	[M+Na]+	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	209.512503
Fisetin 8-C-glucoside|C10042	466.1344616	-1	[M+NH4]+	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	208.8298789
Flavone|C10043	223.0753796	-1	[M+H]+	VHBFFQKBGNRLFZ-UHFFFAOYSA-N	C15H10O2	C1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2	Flavones	148.912318
Flavone|C10043	205.0647796	-1	[M+H-H2O]+	VHBFFQKBGNRLFZ-UHFFFAOYSA-N	C15H10O2	C1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2	Flavones	144.5285702
Flavone|C10043	245.0573796	-1	[M+Na]+	VHBFFQKBGNRLFZ-UHFFFAOYSA-N	C15H10O2	C1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2	Flavones	154.1733752
Flavone|C10043	240.1019796	-1	[M+NH4]+	VHBFFQKBGNRLFZ-UHFFFAOYSA-N	C15H10O2	C1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2	Flavones	152.9960302
Galangin|C10044	271.0601235	-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	160.656416
Galangin|C10044	253.0495235	-1	[M+H-H2O]+	VCCRNZQBSJXYJD-UHFFFAOYSA-N	C15H10O5	C1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O	Flavonols	156.6775378
Galangin|C10044	293.0421235	-1	[M+Na]+	VCCRNZQBSJXYJD-UHFFFAOYSA-N	C15H10O5	C1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O	Flavonols	165.4204717
Galangin|C10044	288.0867235	-1	[M+NH4]+	VCCRNZQBSJXYJD-UHFFFAOYSA-N	C15H10O5	C1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O	Flavonols	164.3554281
3,5,7-Trimethoxyflavone|C10045	313.1070737	-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	171.8003233
3,5,7-Trimethoxyflavone|C10045	295.0964737	-1	[M+H-H2O]+	CBTHKWVPSIGKMI-UHFFFAOYSA-N	C18H16O5	COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC=CC=C3)OC	7-O-methylated flavonoids	168.1417496
3,5,7-Trimethoxyflavone|C10045	335.0890737	-1	[M+Na]+	CBTHKWVPSIGKMI-UHFFFAOYSA-N	C18H16O5	COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC=CC=C3)OC	7-O-methylated flavonoids	176.1728514
3,5,7-Trimethoxyflavone|C10045	330.1336737	-1	[M+NH4]+	CBTHKWVPSIGKMI-UHFFFAOYSA-N	C18H16O5	COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC=CC=C3)OC	7-O-methylated flavonoids	175.196117
Genkwanin|C10046	285.0757736	-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	164.8581691
Genkwanin|C10046	267.0651736	-1	[M+H-H2O]+	JPMYFOBNRRGFNO-UHFFFAOYSA-N	C16H12O5	COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O	7-O-methylated flavonoids	161.0129791
Genkwanin|C10046	307.0577736	-1	[M+Na]+	JPMYFOBNRRGFNO-UHFFFAOYSA-N	C16H12O5	COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O	7-O-methylated flavonoids	169.4586111
Genkwanin|C10046	302.1023736	-1	[M+NH4]+	JPMYFOBNRRGFNO-UHFFFAOYSA-N	C16H12O5	COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O	7-O-methylated flavonoids	168.43049
Geraldone|C10047	285.0757736	-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	164.413919
Geraldone|C10047	267.0651736	-1	[M+H-H2O]+	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	160.5469768
Geraldone|C10047	307.0577736	-1	[M+Na]+	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	169.0409237
Geraldone|C10047	302.1023736	-1	[M+NH4]+	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	168.0068136
Ginkgetin|C10048	567.1285971	-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	240.0637098
Ginkgetin|C10048	549.1179971	-1	[M+H-H2O]+	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	238.0604203
Ginkgetin|C10048	589.1105971	-1	[M+Na]+	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	242.419954
Ginkgetin|C10048	584.1551971	-1	[M+NH4]+	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	241.8973175
Glepidotin A|C10049	339.1227238	-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	181.0488579
Glepidotin A|C10049	321.1121238	-1	[M+H-H2O]+	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	177.6443244
Glepidotin A|C10049	361.1047238	-1	[M+Na]+	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	185.1113287
Glepidotin A|C10049	356.1493238	-1	[M+NH4]+	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	184.2044835
Gossypetin 8-rhamnoside|C10050	465.1027762	-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	205.3786508
Gossypetin 8-rhamnoside|C10050	447.0921762	-1	[M+H-H2O]+	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	203.0559033
Gossypetin 8-rhamnoside|C10050	487.0847762	-1	[M+Na]+	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	208.1196031
Gossypetin 8-rhamnoside|C10050	482.1293762	-1	[M+NH4]+	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	207.5107524
Gossypin|C10051	481.0976909	-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	207.3297967
Gossypin|C10051	463.0870909	-1	[M+H-H2O]+	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	205.1157518
Gossypin|C10051	503.0796909	-1	[M+Na]+	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	209.9382306
Gossypin|C10051	498.1242909	-1	[M+NH4]+	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	209.3592355
Athyriol|C10052	275.0550381	-1	[M+H]+	IFNAQIAMTNJLIF-UHFFFAOYSA-N	C14H10O6	COC1=CC(=C2C(=C1)OC3=CC(=C(C=C3C2=O)O)O)O	Xanthones	160.4897609
Athyriol|C10052	257.0444381	-1	[M+H-H2O]+	IFNAQIAMTNJLIF-UHFFFAOYSA-N	C14H10O6	COC1=CC(=C2C(=C1)OC3=CC(=C(C=C3C2=O)O)O)O	Xanthones	156.6691505
Athyriol|C10052	297.0370381	-1	[M+Na]+	IFNAQIAMTNJLIF-UHFFFAOYSA-N	C14H10O6	COC1=CC(=C2C(=C1)OC3=CC(=C(C=C3C2=O)O)O)O	Xanthones	165.0603666
Athyriol|C10052	292.0816381	-1	[M+NH4]+	IFNAQIAMTNJLIF-UHFFFAOYSA-N	C14H10O6	COC1=CC(=C2C(=C1)OC3=CC(=C(C=C3C2=O)O)O)O	Xanthones	164.0389562
Bellidifolin|C10053	275.0550381	-1	[M+H]+	JDIORNFCMMYMLF-UHFFFAOYSA-N	C14H10O6	COC1=CC(=C2C(=C1)OC3=C(C=CC(=C3C2=O)O)O)O	Xanthones	160.1732338
Bellidifolin|C10053	257.0444381	-1	[M+H-H2O]+	JDIORNFCMMYMLF-UHFFFAOYSA-N	C14H10O6	COC1=CC(=C2C(=C1)OC3=C(C=CC(=C3C2=O)O)O)O	Xanthones	156.3331683
Bellidifolin|C10053	297.0370381	-1	[M+Na]+	JDIORNFCMMYMLF-UHFFFAOYSA-N	C14H10O6	COC1=CC(=C2C(=C1)OC3=C(C=CC(=C3C2=O)O)O)O	Xanthones	164.767584
Bellidifolin|C10053	292.0816381	-1	[M+NH4]+	JDIORNFCMMYMLF-UHFFFAOYSA-N	C14H10O6	COC1=CC(=C2C(=C1)OC3=C(C=CC(=C3C2=O)O)O)O	Xanthones	163.7408213
Calophyllin B|C10054	297.1121591	-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	169.6514241
Calophyllin B|C10054	279.1015591	-1	[M+H-H2O]+	APHJPNXEBUUMKB-UHFFFAOYSA-N	C18H16O4	CC(=CCC1=C(C2=C(C=C1)C(=O)C3=C(O2)C=CC=C3O)O)C	Xanthones	165.98685
Calophyllin B|C10054	319.0941591	-1	[M+Na]+	APHJPNXEBUUMKB-UHFFFAOYSA-N	C18H16O4	CC(=CCC1=C(C2=C(C=C1)C(=O)C3=C(O2)C=CC=C3O)O)C	Xanthones	174.0321639
Calophyllin B|C10054	314.1387591	-1	[M+NH4]+	APHJPNXEBUUMKB-UHFFFAOYSA-N	C18H16O4	CC(=CCC1=C(C2=C(C=C1)C(=O)C3=C(O2)C=CC=C3O)O)C	Xanthones	173.0534944
Dehydrocycloguanandin|C10055	295.096509	-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	167.6219445
Dehydrocycloguanandin|C10055	277.085909	-1	[M+H-H2O]+	WTSFSOWKXDTLJX-UHFFFAOYSA-N	C18H14O4	CC1(C=CC2=C(O1)C3=C(C=C2)C(=O)C4=C(O3)C=CC=C4O)C	Pyranoxanthones	163.7979313
Dehydrocycloguanandin|C10055	317.078509	-1	[M+Na]+	WTSFSOWKXDTLJX-UHFFFAOYSA-N	C18H14O4	CC1(C=CC2=C(O1)C3=C(C=C2)C(=O)C4=C(O3)C=CC=C4O)C	Pyranoxanthones	172.1974996
Dehydrocycloguanandin|C10055	312.123109	-1	[M+NH4]+	WTSFSOWKXDTLJX-UHFFFAOYSA-N	C18H14O4	CC1(C=CC2=C(O1)C3=C(C=C2)C(=O)C4=C(O3)C=CC=C4O)C	Pyranoxanthones	171.1748951
Demethylbellidifolin|C10056	261.039388	-1	[M+H]+	MPXAWSABMVLIBU-UHFFFAOYSA-N	C13H8O6	C1=CC(=C2C(=C1O)C(=O)C3=C(C=C(C=C3O2)O)O)O	Xanthones	156.4053902
Demethylbellidifolin|C10056	243.028788	-1	[M+H-H2O]+	MPXAWSABMVLIBU-UHFFFAOYSA-N	C13H8O6	C1=CC(=C2C(=C1O)C(=O)C3=C(C=C(C=C3O2)O)O)O	Xanthones	152.4401615
Demethylbellidifolin|C10056	283.021388	-1	[M+Na]+	MPXAWSABMVLIBU-UHFFFAOYSA-N	C13H8O6	C1=CC(=C2C(=C1O)C(=O)C3=C(C=C(C=C3O2)O)O)O	Xanthones	161.1530403
Demethylbellidifolin|C10056	278.065988	-1	[M+NH4]+	MPXAWSABMVLIBU-UHFFFAOYSA-N	C13H8O6	C1=CC(=C2C(=C1O)C(=O)C3=C(C=C(C=C3O2)O)O)O	Xanthones	160.0916712
Hinokiflavone|C10057	539.0972969	-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	224.5949402
Hinokiflavone|C10057	521.0866969	-1	[M+H-H2O]+	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	222.8295759
Hinokiflavone|C10057	561.0792969	-1	[M+Na]+	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	226.6588607
Hinokiflavone|C10057	556.1238969	-1	[M+NH4]+	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	226.2023054
Hispidulin|C10058	301.0706882	-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	168.8114948
Hispidulin|C10058	283.0600882	-1	[M+H-H2O]+	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	165.1272141
Hispidulin|C10058	323.0526882	-1	[M+Na]+	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	173.2148974
Hispidulin|C10058	318.0972882	-1	[M+NH4]+	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	172.2312528
6-Deoxyjacareubin|C10059	311.0914237	-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	171.5946469
6-Deoxyjacareubin|C10059	293.0808237	-1	[M+H-H2O]+	NHNIESSJWQBRJW-UHFFFAOYSA-N	C18H14O5	CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C(=CC=C4)O)C	Pyranoxanthones	167.9687502
6-Deoxyjacareubin|C10059	333.0734237	-1	[M+Na]+	NHNIESSJWQBRJW-UHFFFAOYSA-N	C18H14O5	CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C(=CC=C4)O)C	Pyranoxanthones	175.927522
6-Deoxyjacareubin|C10059	328.1180237	-1	[M+NH4]+	NHNIESSJWQBRJW-UHFFFAOYSA-N	C18H14O5	CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C(=CC=C4)O)C	Pyranoxanthones	174.9597041
3,5-Dimethoxy-1,6-dihydroxyxanthone|C10060	289.0706882	-1	[M+H]+	VKZMZDFCRUHZNI-UHFFFAOYSA-N	C15H12O6	COC1=CC(=C2C(=C1)OC3=C(C2=O)C=CC(=C3OC)O)O	Xanthones	163.809122
3,5-Dimethoxy-1,6-dihydroxyxanthone|C10060	271.0600882	-1	[M+H-H2O]+	VKZMZDFCRUHZNI-UHFFFAOYSA-N	C15H12O6	COC1=CC(=C2C(=C1)OC3=C(C2=O)C=CC(=C3OC)O)O	Xanthones	160.0821729
3,5-Dimethoxy-1,6-dihydroxyxanthone|C10060	311.0526882	-1	[M+Na]+	VKZMZDFCRUHZNI-UHFFFAOYSA-N	C15H12O6	COC1=CC(=C2C(=C1)OC3=C(C2=O)C=CC(=C3OC)O)O	Xanthones	168.265071
3,5-Dimethoxy-1,6-dihydroxyxanthone|C10060	306.0972882	-1	[M+NH4]+	VKZMZDFCRUHZNI-UHFFFAOYSA-N	C15H12O6	COC1=CC(=C2C(=C1)OC3=C(C2=O)C=CC(=C3OC)O)O	Xanthones	167.2695375
Euxanthone|C10061	229.0495588	-1	[M+H]+	KDXFPEKLLFWHMN-UHFFFAOYSA-N	C13H8O4	C1=CC2=C(C(=C1)O)C(=O)C3=C(O2)C=CC(=C3)O	Xanthones	149.0004209
Euxanthone|C10061	211.0389588	-1	[M+H-H2O]+	KDXFPEKLLFWHMN-UHFFFAOYSA-N	C13H8O4	C1=CC2=C(C(=C1)O)C(=O)C3=C(O2)C=CC(=C3)O	Xanthones	144.7639624
Euxanthone|C10061	251.0315588	-1	[M+Na]+	KDXFPEKLLFWHMN-UHFFFAOYSA-N	C13H8O4	C1=CC2=C(C(=C1)O)C(=O)C3=C(O2)C=CC(=C3)O	Xanthones	154.0808343
Euxanthone|C10061	246.0761588	-1	[M+NH4]+	KDXFPEKLLFWHMN-UHFFFAOYSA-N	C13H8O4	C1=CC2=C(C(=C1)O)C(=O)C3=C(O2)C=CC(=C3)O	Xanthones	152.9442926
Gambogic acid|C10062	629.3109187	-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	245.8750911
Gambogic acid|C10062	611.3003187	-1	[M+H-H2O]+	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	244.6659788
Gambogic acid|C10062	651.2929187	-1	[M+Na]+	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	247.2822784
Gambogic acid|C10062	646.3375187	-1	[M+NH4]+	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	246.9716298
Gartanin|C10063	397.1645887	-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	194.3567273
Gartanin|C10063	379.1539887	-1	[M+H-H2O]+	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	191.6200941
Gartanin|C10063	419.1465887	-1	[M+Na]+	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	197.6055827
Gartanin|C10063	414.1911887	-1	[M+NH4]+	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	196.8819837
Gentiacaulein|C10064	289.0706882	-1	[M+H]+	WYOSCUWDVFHQFY-UHFFFAOYSA-N	C15H12O6	COC1=CC(=C2C(=C1)OC3=C(C2=O)C(=C(C=C3)O)OC)O	Xanthones	164.2107055
Gentiacaulein|C10064	271.0600882	-1	[M+H-H2O]+	WYOSCUWDVFHQFY-UHFFFAOYSA-N	C15H12O6	COC1=CC(=C2C(=C1)OC3=C(C2=O)C(=C(C=C3)O)OC)O	Xanthones	160.5018746
Gentiacaulein|C10064	311.0526882	-1	[M+Na]+	WYOSCUWDVFHQFY-UHFFFAOYSA-N	C15H12O6	COC1=CC(=C2C(=C1)OC3=C(C2=O)C(=C(C=C3)O)OC)O	Xanthones	168.6445335
Gentiacaulein|C10064	306.0972882	-1	[M+NH4]+	WYOSCUWDVFHQFY-UHFFFAOYSA-N	C15H12O6	COC1=CC(=C2C(=C1)OC3=C(C2=O)C(=C(C=C3)O)OC)O	Xanthones	167.6539871
Gentisein|C10065	245.0444734	-1	[M+H]+	JJUNZBRHHGLJQW-UHFFFAOYSA-N	C13H8O5	C1=CC2=C(C=C1O)C(=O)C3=C(C=C(C=C3O2)O)O	Xanthones	153.1356505
Gentisein|C10065	227.0338734	-1	[M+H-H2O]+	JJUNZBRHHGLJQW-UHFFFAOYSA-N	C13H8O5	C1=CC2=C(C=C1O)C(=O)C3=C(C=C(C=C3O2)O)O	Xanthones	149.0586808
Gentisein|C10065	267.0264734	-1	[M+Na]+	JJUNZBRHHGLJQW-UHFFFAOYSA-N	C13H8O5	C1=CC2=C(C=C1O)C(=O)C3=C(C=C(C=C3O2)O)O	Xanthones	158.020466
Gentisein|C10065	262.0710734	-1	[M+NH4]+	JJUNZBRHHGLJQW-UHFFFAOYSA-N	C13H8O5	C1=CC2=C(C=C1O)C(=O)C3=C(C=C(C=C3O2)O)O	Xanthones	156.9281039
Gentisin|C10066	259.0601235	-1	[M+H]+	XOXYHGOIRWABTC-UHFFFAOYSA-N	C14H10O5	COC1=CC(=C2C(=C1)OC3=C(C2=O)C=C(C=C3)O)O	Xanthones	156.9304313
Gentisin|C10066	241.0495235	-1	[M+H-H2O]+	XOXYHGOIRWABTC-UHFFFAOYSA-N	C14H10O5	COC1=CC(=C2C(=C1)OC3=C(C2=O)C=C(C=C3)O)O	Xanthones	152.9747747
Gentisin|C10066	281.0421235	-1	[M+Na]+	XOXYHGOIRWABTC-UHFFFAOYSA-N	C14H10O5	COC1=CC(=C2C(=C1)OC3=C(C2=O)C=C(C=C3)O)O	Xanthones	161.6665732
Gentisin|C10066	276.0867235	-1	[M+NH4]+	XOXYHGOIRWABTC-UHFFFAOYSA-N	C14H10O5	COC1=CC(=C2C(=C1)OC3=C(C2=O)C=C(C=C3)O)O	Xanthones	160.6077816
Irisxanthone|C10067	437.1078616	-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	201.8949513
Irisxanthone|C10067	419.0972616	-1	[M+H-H2O]+	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	199.3027371
Irisxanthone|C10067	459.0898616	-1	[M+Na]+	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	204.9648642
Irisxanthone|C10067	454.1344616	-1	[M+NH4]+	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	204.2818558
6-Hydroxykaempferol|C10068	303.0499527	-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	168.3283009
6-Hydroxykaempferol|C10068	285.0393527	-1	[M+H-H2O]+	LFPHMXIOQBBTSS-UHFFFAOYSA-N	C15H10O7	C1=CC(=CC=C1C2=C(C(=O)C3=C(C(=C(C=C3O2)O)O)O)O)O	Flavonols	164.6460425
6-Hydroxykaempferol|C10068	325.0319527	-1	[M+Na]+	LFPHMXIOQBBTSS-UHFFFAOYSA-N	C15H10O7	C1=CC(=CC=C1C2=C(C(=O)C3=C(C(=C(C=C3O2)O)O)O)O)O	Flavonols	172.7290067
6-Hydroxykaempferol|C10068	320.0765527	-1	[M+NH4]+	LFPHMXIOQBBTSS-UHFFFAOYSA-N	C15H10O7	C1=CC(=CC=C1C2=C(C(=O)C3=C(C(=C(C=C3O2)O)O)O)O)O	Flavonols	171.7459919
Isoathyriol|C10069	275.0550381	-1	[M+H]+	DHIJSMOHBJPOJU-UHFFFAOYSA-N	C14H10O6	COC1=C(C=C2C(=C1)OC3=CC(=CC(=C3C2=O)O)O)O	Xanthones	160.1130882
Isoathyriol|C10069	257.0444381	-1	[M+H-H2O]+	DHIJSMOHBJPOJU-UHFFFAOYSA-N	C14H10O6	COC1=C(C=C2C(=C1)OC3=CC(=CC(=C3C2=O)O)O)O	Xanthones	156.2758511
Isoathyriol|C10069	297.0370381	-1	[M+Na]+	DHIJSMOHBJPOJU-UHFFFAOYSA-N	C14H10O6	COC1=C(C=C2C(=C1)OC3=CC(=CC(=C3C2=O)O)O)O	Xanthones	164.7039976
Isoathyriol|C10069	292.0816381	-1	[M+NH4]+	DHIJSMOHBJPOJU-UHFFFAOYSA-N	C14H10O6	COC1=C(C=C2C(=C1)OC3=CC(=CC(=C3C2=O)O)O)O	Xanthones	163.6780095
Isogentisin|C10070	259.0601235	-1	[M+H]+	FVIYCYAHKMJVJK-UHFFFAOYSA-N	C14H10O5	COC1=CC2=C(C=C1)OC3=CC(=CC(=C3C2=O)O)O	Xanthones	156.9467104
Isogentisin|C10070	241.0495235	-1	[M+H-H2O]+	FVIYCYAHKMJVJK-UHFFFAOYSA-N	C14H10O5	COC1=CC2=C(C=C1)OC3=CC(=CC(=C3C2=O)O)O	Xanthones	152.9865422
Isogentisin|C10070	281.0421235	-1	[M+Na]+	FVIYCYAHKMJVJK-UHFFFAOYSA-N	C14H10O5	COC1=CC2=C(C=C1)OC3=CC(=CC(=C3C2=O)O)O	Xanthones	161.6883662
Isogentisin|C10070	276.0867235	-1	[M+NH4]+	FVIYCYAHKMJVJK-UHFFFAOYSA-N	C14H10O5	COC1=CC2=C(C=C1)OC3=CC(=CC(=C3C2=O)O)O	Xanthones	160.6283309
1-Isomangostin|C10071	411.1802388	-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	198.4472106
1-Isomangostin|C10071	393.1696388	-1	[M+H-H2O]+	JUHXHWKPHWGZKL-UHFFFAOYSA-N	C24H26O6	CC(=CCC1=C2C(=CC(=C1OC)O)OC3=CC(=C4CCC(OC4=C3C2=O)(C)C)O)C	8-prenylated xanthones	195.7435374
1-Isomangostin|C10071	433.1622388	-1	[M+Na]+	JUHXHWKPHWGZKL-UHFFFAOYSA-N	C24H26O6	CC(=CCC1=C2C(=CC(=C1OC)O)OC3=CC(=C4CCC(OC4=C3C2=O)(C)C)O)C	8-prenylated xanthones	201.656931
1-Isomangostin|C10071	428.2068388	-1	[M+NH4]+	JUHXHWKPHWGZKL-UHFFFAOYSA-N	C24H26O6	CC(=CCC1=C2C(=CC(=C1OC)O)OC3=CC(=C4CCC(OC4=C3C2=O)(C)C)O)C	8-prenylated xanthones	200.9420476
6-Hydroxyluteolin|C10072	303.0499527	-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	168.2681633
6-Hydroxyluteolin|C10072	285.0393527	-1	[M+H-H2O]+	VYAKIUWQLHRZGK-UHFFFAOYSA-N	C15H10O7	C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O)O)O)O)O	Flavones	164.5867607
6-Hydroxyluteolin|C10072	325.0319527	-1	[M+Na]+	VYAKIUWQLHRZGK-UHFFFAOYSA-N	C15H10O7	C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O)O)O)O)O	Flavones	172.6678374
6-Hydroxyluteolin|C10072	320.0765527	-1	[M+NH4]+	VYAKIUWQLHRZGK-UHFFFAOYSA-N	C15H10O7	C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O)O)O)O)O	Flavones	171.6850539
Jacareubin|C10074	327.0863383	-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	175.0425946
Jacareubin|C10074	309.0757383	-1	[M+H-H2O]+	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	171.5457381
Jacareubin|C10074	349.0683383	-1	[M+Na]+	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	179.2174478
Jacareubin|C10074	344.1129383	-1	[M+NH4]+	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	178.2852997
Lancerin|C10075	407.0972969	-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	195.5651527
Lancerin|C10075	389.0866969	-1	[M+H-H2O]+	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	192.7431664
Lancerin|C10075	429.0792969	-1	[M+Na]+	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	198.9152105
Lancerin|C10075	424.1238969	-1	[M+NH4]+	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	198.1690839
Macluraxanthone|C10076	395.1489386	-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	192.0571415
Macluraxanthone|C10076	377.1383386	-1	[M+H-H2O]+	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	189.2024161
Macluraxanthone|C10076	417.1309386	-1	[M+Na]+	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	195.4500824
Macluraxanthone|C10076	412.1755386	-1	[M+NH4]+	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	194.6940091
Mangiferin|C10077	423.0922115	-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	198.3008888
Mangiferin|C10077	405.0816115	-1	[M+H-H2O]+	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	195.6072521
Mangiferin|C10077	445.0742115	-1	[M+Na]+	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	201.4943131
Mangiferin|C10077	440.1188115	-1	[M+NH4]+	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	200.783491
Hypolaetin|C10078	303.0499527	-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	167.933935
Hypolaetin|C10078	285.0393527	-1	[M+H-H2O]+	ASOIXDIITRKTOX-UHFFFAOYSA-N	C15H10O7	C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O)O)O	Flavones	164.2306999
Hypolaetin|C10078	325.0319527	-1	[M+Na]+	ASOIXDIITRKTOX-UHFFFAOYSA-N	C15H10O7	C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O)O)O	Flavones	172.3602401
Hypolaetin|C10078	320.0765527	-1	[M+NH4]+	ASOIXDIITRKTOX-UHFFFAOYSA-N	C15H10O7	C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O)O)O	Flavones	171.3714551
Isoetin|C10079	303.0499527	-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	167.8706714
Isoetin|C10079	285.0393527	-1	[M+H-H2O]+	DSNIERNBMAVNJI-UHFFFAOYSA-N	C15H10O7	C1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC(=C(C=C3O)O)O)O	Flavones	164.1684393
Isoetin|C10079	325.0319527	-1	[M+Na]+	DSNIERNBMAVNJI-UHFFFAOYSA-N	C15H10O7	C1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC(=C(C=C3O)O)O)O	Flavones	172.2957662
Isoetin|C10079	320.0765527	-1	[M+NH4]+	DSNIERNBMAVNJI-UHFFFAOYSA-N	C15H10O7	C1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC(=C(C=C3O)O)O)O	Flavones	171.3072526
Mangostin|C10080	411.1802388	-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	200.0241035
Mangostin|C10080	393.1696388	-1	[M+H-H2O]+	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	197.3508062
Mangostin|C10080	433.1622388	-1	[M+Na]+	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	203.1967069
Mangostin|C10080	428.2068388	-1	[M+NH4]+	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	202.4901944
Mesuaxanthone A|C10081	259.0601235	-1	[M+H]+	IQIGECASJMDDMD-UHFFFAOYSA-N	C14H10O5	COC1=CC(=C2C(=C1)OC3=C(C2=O)C=CC=C3O)O	Xanthones	156.5641393
Mesuaxanthone A|C10081	241.0495235	-1	[M+H-H2O]+	IQIGECASJMDDMD-UHFFFAOYSA-N	C14H10O5	COC1=CC(=C2C(=C1)OC3=C(C2=O)C=CC=C3O)O	Xanthones	152.5889686
Mesuaxanthone A|C10081	281.0421235	-1	[M+Na]+	IQIGECASJMDDMD-UHFFFAOYSA-N	C14H10O5	COC1=CC(=C2C(=C1)OC3=C(C2=O)C=CC=C3O)O	Xanthones	161.3241075
Mesuaxanthone A|C10081	276.0867235	-1	[M+NH4]+	IQIGECASJMDDMD-UHFFFAOYSA-N	C14H10O5	COC1=CC(=C2C(=C1)OC3=C(C2=O)C=CC=C3O)O	Xanthones	160.2599442
Mesuaxanthone B|C10082	245.0444734	-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	152.7987474
Mesuaxanthone B|C10082	227.0338734	-1	[M+H-H2O]+	QVQLOWQNIFSVLU-UHFFFAOYSA-N	C13H8O5	C1=CC2=C(C(=C1)O)C(=O)C3=C(O2)C(=C(C=C3)O)O	Xanthones	148.6971228
Mesuaxanthone B|C10082	267.0264734	-1	[M+Na]+	QVQLOWQNIFSVLU-UHFFFAOYSA-N	C13H8O5	C1=CC2=C(C(=C1)O)C(=O)C3=C(O2)C(=C(C=C3)O)O	Xanthones	157.7136635
Mesuaxanthone B|C10082	262.0710734	-1	[M+NH4]+	QVQLOWQNIFSVLU-UHFFFAOYSA-N	C13H8O5	C1=CC2=C(C(=C1)O)C(=O)C3=C(O2)C(=C(C=C3)O)O	Xanthones	156.6145154
2-O-Methylswertianin|C10083	289.0706882	-1	[M+H]+	PUECEVJMPDNNHT-UHFFFAOYSA-N	C15H12O6	COC1=C(C2=C(C=C1)OC3=CC(=CC(=C3C2=O)O)OC)O	Xanthones	164.6014376
2-O-Methylswertianin|C10083	271.0600882	-1	[M+H-H2O]+	PUECEVJMPDNNHT-UHFFFAOYSA-N	C15H12O6	COC1=C(C2=C(C=C1)OC3=CC(=CC(=C3C2=O)O)OC)O	Xanthones	160.9110746
2-O-Methylswertianin|C10083	311.0526882	-1	[M+Na]+	PUECEVJMPDNNHT-UHFFFAOYSA-N	C15H12O6	COC1=C(C2=C(C=C1)OC3=CC(=CC(=C3C2=O)O)OC)O	Xanthones	169.0127288
2-O-Methylswertianin|C10083	306.0972882	-1	[M+NH4]+	PUECEVJMPDNNHT-UHFFFAOYSA-N	C15H12O6	COC1=C(C2=C(C=C1)OC3=CC(=CC(=C3C2=O)O)OC)O	Xanthones	168.0272622
Isorhamnetin|C10084	317.0656028	-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	171.6451914
Isorhamnetin|C10084	299.0550028	-1	[M+H-H2O]+	IZQSVPBOUDKVDZ-UHFFFAOYSA-N	C16H12O7	COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O	Flavonols	168.0427744
Isorhamnetin|C10084	339.0476028	-1	[M+Na]+	IZQSVPBOUDKVDZ-UHFFFAOYSA-N	C16H12O7	COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O	Flavonols	175.9481374
Isorhamnetin|C10084	334.0922028	-1	[M+NH4]+	IZQSVPBOUDKVDZ-UHFFFAOYSA-N	C16H12O7	COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O	Flavonols	174.9871877
Morellin|C10085	545.2534038	-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	226.4878339
Morellin|C10085	527.2428038	-1	[M+H-H2O]+	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	224.8643648
Morellin|C10085	567.2354038	-1	[M+Na]+	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	228.3906527
Morellin|C10085	562.2800038	-1	[M+NH4]+	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	227.9692529
Norathyriol|C10086	261.039388	-1	[M+H]+	ZHTQCPCDXKMMLU-UHFFFAOYSA-N	C13H8O6	C1=C(C=C2C(=C1O)C(=O)C3=CC(=C(C=C3O2)O)O)O	Xanthones	156.6761515
Norathyriol|C10086	243.028788	-1	[M+H-H2O]+	ZHTQCPCDXKMMLU-UHFFFAOYSA-N	C13H8O6	C1=C(C=C2C(=C1O)C(=O)C3=CC(=C(C=C3O2)O)O)O	Xanthones	152.7321585
Norathyriol|C10086	283.021388	-1	[M+Na]+	ZHTQCPCDXKMMLU-UHFFFAOYSA-N	C13H8O6	C1=C(C=C2C(=C1O)C(=O)C3=CC(=C(C=C3O2)O)O)O	Xanthones	161.3978719
Norathyriol|C10086	278.065988	-1	[M+NH4]+	ZHTQCPCDXKMMLU-UHFFFAOYSA-N	C13H8O6	C1=C(C=C2C(=C1O)C(=O)C3=CC(=C(C=C3O2)O)O)O	Xanthones	160.3423489
Norlichexanthone|C10087	259.0601235	-1	[M+H]+	AQZHBCDRWFMXIN-UHFFFAOYSA-N	C14H10O5	CC1=CC(=CC2=C1C(=O)C3=C(C=C(C=C3O2)O)O)O	Xanthones	156.0401553
Norlichexanthone|C10087	241.0495235	-1	[M+H-H2O]+	AQZHBCDRWFMXIN-UHFFFAOYSA-N	C14H10O5	CC1=CC(=CC2=C1C(=O)C3=C(C=C(C=C3O2)O)O)O	Xanthones	152.0679957
Norlichexanthone|C10087	281.0421235	-1	[M+Na]+	AQZHBCDRWFMXIN-UHFFFAOYSA-N	C14H10O5	CC1=CC(=CC2=C1C(=O)C3=C(C=C(C=C3O2)O)O)O	Xanthones	160.7965434
Norlichexanthone|C10087	276.0867235	-1	[M+NH4]+	AQZHBCDRWFMXIN-UHFFFAOYSA-N	C14H10O5	CC1=CC(=CC2=C1C(=O)C3=C(C=C(C=C3O2)O)O)O	Xanthones	159.733178
Norswertianin|C10088	261.039388	-1	[M+H]+	RVOUOPDWADMVBA-UHFFFAOYSA-N	C13H8O6	C1=CC2=C(C(=C1O)O)C(=O)C3=C(C=C(C=C3O2)O)O	Xanthones	156.7390118
Norswertianin|C10088	243.028788	-1	[M+H-H2O]+	RVOUOPDWADMVBA-UHFFFAOYSA-N	C13H8O6	C1=CC2=C(C(=C1O)O)C(=O)C3=C(C=C(C=C3O2)O)O	Xanthones	152.7933776
Norswertianin|C10088	283.021388	-1	[M+Na]+	RVOUOPDWADMVBA-UHFFFAOYSA-N	C13H8O6	C1=CC2=C(C(=C1O)O)C(=O)C3=C(C=C(C=C3O2)O)O	Xanthones	161.4627233
Norswertianin|C10088	278.065988	-1	[M+NH4]+	RVOUOPDWADMVBA-UHFFFAOYSA-N	C13H8O6	C1=CC2=C(C(=C1O)O)C(=O)C3=C(C=C(C=C3O2)O)O	Xanthones	160.4067526
Norswertianolin|C10089	423.0922115	-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	195.007593
Norswertianolin|C10089	405.0816115	-1	[M+H-H2O]+	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	192.466913
Norswertianolin|C10089	445.0742115	-1	[M+Na]+	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	198.0140769
Norswertianolin|C10089	440.1188115	-1	[M+NH4]+	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	197.3454185
Psorospermin|C10090	341.1019884	-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	179.1786981
Psorospermin|C10090	323.0913884	-1	[M+H-H2O]+	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	175.8485528
Psorospermin|C10090	363.0839884	-1	[M+Na]+	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	183.1502205
Psorospermin|C10090	358.1285884	-1	[M+NH4]+	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	182.2638914
Swerchirin|C10091	289.0706882	-1	[M+H]+	GNSHHHWDGOHNPC-UHFFFAOYSA-N	C15H12O6	COC1=C2C(=C(C=C1)O)C(=O)C3=C(C=C(C=C3O2)OC)O	Xanthones	163.8969673
Swerchirin|C10091	271.0600882	-1	[M+H-H2O]+	GNSHHHWDGOHNPC-UHFFFAOYSA-N	C15H12O6	COC1=C2C(=C(C=C1)O)C(=O)C3=C(C=C(C=C3O2)OC)O	Xanthones	160.1680238
Swerchirin|C10091	311.0526882	-1	[M+Na]+	GNSHHHWDGOHNPC-UHFFFAOYSA-N	C15H12O6	COC1=C2C(=C(C=C1)O)C(=O)C3=C(C=C(C=C3O2)OC)O	Xanthones	168.3553645
Swerchirin|C10091	306.0972882	-1	[M+NH4]+	GNSHHHWDGOHNPC-UHFFFAOYSA-N	C15H12O6	COC1=C2C(=C(C=C1)O)C(=O)C3=C(C=C(C=C3O2)OC)O	Xanthones	167.3592778
Swertianin|C10092	275.0550381	-1	[M+H]+	BDBVOZGRVBXANN-UHFFFAOYSA-N	C14H10O6	COC1=CC(=C2C(=C1)OC3=C(C2=O)C(=C(C=C3)O)O)O	Xanthones	160.545256
Swertianin|C10092	257.0444381	-1	[M+H-H2O]+	BDBVOZGRVBXANN-UHFFFAOYSA-N	C14H10O6	COC1=CC(=C2C(=C1)OC3=C(C2=O)C(=C(C=C3)O)O)O	Xanthones	156.7230403
Swertianin|C10092	297.0370381	-1	[M+Na]+	BDBVOZGRVBXANN-UHFFFAOYSA-N	C14H10O6	COC1=CC(=C2C(=C1)OC3=C(C2=O)C(=C(C=C3)O)O)O	Xanthones	165.1178088
Swertianin|C10092	292.0816381	-1	[M+NH4]+	BDBVOZGRVBXANN-UHFFFAOYSA-N	C14H10O6	COC1=CC(=C2C(=C1)OC3=C(C2=O)C(=C(C=C3)O)O)O	Xanthones	164.0959607
Swertianolin|C10093	437.1078616	-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	199.0571066
Swertianolin|C10093	419.0972616	-1	[M+H-H2O]+	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	196.6316164
Swertianolin|C10093	459.0898616	-1	[M+Na]+	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	201.9233435
Swertianolin|C10093	454.1344616	-1	[M+NH4]+	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	201.2862647
1,3,5-Trihydroxyxanthone|C10094	245.0444734	-1	[M+H]+	XESIWQIMUSNPRO-UHFFFAOYSA-N	C13H8O5	C1=CC2=C(C(=C1)O)OC3=CC(=CC(=C3C2=O)O)O	Xanthones	152.7349281
1,3,5-Trihydroxyxanthone|C10094	227.0338734	-1	[M+H-H2O]+	XESIWQIMUSNPRO-UHFFFAOYSA-N	C13H8O5	C1=CC2=C(C(=C1)O)OC3=CC(=CC(=C3C2=O)O)O	Xanthones	148.6350603
1,3,5-Trihydroxyxanthone|C10094	267.0264734	-1	[M+Na]+	XESIWQIMUSNPRO-UHFFFAOYSA-N	C13H8O5	C1=CC2=C(C(=C1)O)OC3=CC(=CC(=C3C2=O)O)O	Xanthones	157.6477113
1,3,5-Trihydroxyxanthone|C10094	262.0710734	-1	[M+NH4]+	XESIWQIMUSNPRO-UHFFFAOYSA-N	C13H8O5	C1=CC2=C(C(=C1)O)OC3=CC(=CC(=C3C2=O)O)O	Xanthones	156.5490429
Tripteroside|C10095	423.0922115	-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	194.9877656
Tripteroside|C10095	405.0816115	-1	[M+H-H2O]+	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	192.4487235
Tripteroside|C10095	445.0742115	-1	[M+Na]+	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	197.9922698
Tripteroside|C10095	440.1188115	-1	[M+NH4]+	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	197.3240557
Isoscutellarein|C10097	287.0550381	-1	[M+H]+	NXHQVROAKYDSNW-UHFFFAOYSA-N	C15H10O6	C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O)O	Flavones	164.491082
Isoscutellarein|C10097	269.0444381	-1	[M+H-H2O]+	NXHQVROAKYDSNW-UHFFFAOYSA-N	C15H10O6	C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O)O	Flavones	160.6606775
Isoscutellarein|C10097	309.0370381	-1	[M+Na]+	NXHQVROAKYDSNW-UHFFFAOYSA-N	C15H10O6	C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O)O	Flavones	169.0732086
Isoscutellarein|C10097	304.0816381	-1	[M+NH4]+	NXHQVROAKYDSNW-UHFFFAOYSA-N	C15H10O6	C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O)O	Flavones	168.0492419
Kaempferide|C10098	301.0706882	-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	168.5905959
Kaempferide|C10098	283.0600882	-1	[M+H-H2O]+	SQFSKOYWJBQGKQ-UHFFFAOYSA-N	C16H12O6	COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O	Flavonols	164.8715318
Kaempferide|C10098	323.0526882	-1	[M+Na]+	SQFSKOYWJBQGKQ-UHFFFAOYSA-N	C16H12O6	COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O	Flavonols	173.0364683
Kaempferide|C10098	318.0972882	-1	[M+NH4]+	SQFSKOYWJBQGKQ-UHFFFAOYSA-N	C16H12O6	COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O	Flavonols	172.0432487
Kuwanone G|C10099	693.2330623	-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	260.6802342
Kuwanone G|C10099	675.2224623	-1	[M+H-H2O]+	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	259.6587721
Kuwanone G|C10099	715.2150623	-1	[M+Na]+	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	261.8496323
Kuwanone G|C10099	710.2596623	-1	[M+NH4]+	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	261.593421
Kuwanone H|C10100	761.2956626	-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	271.996043
Kuwanone H|C10100	743.2850626	-1	[M+H-H2O]+	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	271.2246329
Kuwanone H|C10100	783.2776626	-1	[M+Na]+	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	272.8717906
Kuwanone H|C10100	778.3222626	-1	[M+NH4]+	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	272.6806651
(-)-Usnic acid|C10101	345.096903	-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	177.4570315
(-)-Usnic acid|C10101	327.086303	-1	[M+H-H2O]+	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	174.3885125
(-)-Usnic acid|C10101	367.078903	-1	[M+Na]+	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	181.109182
(-)-Usnic acid|C10101	362.123503	-1	[M+NH4]+	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	180.294849
Lucenin-2|C10102	611.1606851	-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	235.3290374
Lucenin-2|C10102	593.1500851	-1	[M+H-H2O]+	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	233.9745786
Lucenin-2|C10102	633.1426851	-1	[M+Na]+	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	236.8948601
Lucenin-2|C10102	628.1872851	-1	[M+NH4]+	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	236.5502511
Luteolin 7-O-(6''-malonylglucoside)|C10103	535.1082556	-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	216.3576849
Luteolin 7-O-(6''-malonylglucoside)|C10103	517.0976556	-1	[M+H-H2O]+	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	214.6562249
Luteolin 7-O-(6''-malonylglucoside)|C10103	557.0902556	-1	[M+Na]+	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	218.3433355
Luteolin 7-O-(6''-malonylglucoside)|C10103	552.1348556	-1	[M+NH4]+	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	217.9044496
6-Methoxyluteolin 7-rhamnoside|C10104	463.1235117	-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	207.0100585
6-Methoxyluteolin 7-rhamnoside|C10104	445.1129117	-1	[M+H-H2O]+	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	204.6962235
6-Methoxyluteolin 7-rhamnoside|C10104	485.1055117	-1	[M+Na]+	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	209.7405129
6-Methoxyluteolin 7-rhamnoside|C10104	480.1501117	-1	[M+NH4]+	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	209.1339922
Morin|C10105	303.0499527	-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	167.9832821
Morin|C10105	285.0393527	-1	[M+H-H2O]+	YXOLAZRVSSWPPT-UHFFFAOYSA-N	C15H10O7	C1=CC(=C(C=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O	Flavonols	164.2819921
Morin|C10105	325.0319527	-1	[M+Na]+	YXOLAZRVSSWPPT-UHFFFAOYSA-N	C15H10O7	C1=CC(=C(C=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O	Flavonols	172.4072198
Morin|C10105	320.0765527	-1	[M+NH4]+	YXOLAZRVSSWPPT-UHFFFAOYSA-N	C15H10O7	C1=CC(=C(C=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O	Flavonols	171.4189678
Morusin|C10106	421.1645887	-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	201.8081037
Morusin|C10106	403.1539887	-1	[M+H-H2O]+	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	199.0818867
Morusin|C10106	443.1465887	-1	[M+Na]+	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	205.044923
Morusin|C10106	438.1911887	-1	[M+NH4]+	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	204.3239704
Myricetin|C10107	319.0448674	-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	171.2885473
Myricetin|C10107	301.0342674	-1	[M+H-H2O]+	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	167.7122821
Myricetin|C10107	341.0268674	-1	[M+Na]+	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	175.5593728
Myricetin|C10107	336.0714674	-1	[M+NH4]+	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	174.605683
Myricitrin|C10108	465.1027762	-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	205.159408
Myricitrin|C10108	447.0921762	-1	[M+H-H2O]+	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	202.796472
Myricitrin|C10108	487.0847762	-1	[M+Na]+	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	207.9492399
Myricitrin|C10108	482.1293762	-1	[M+NH4]+	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	207.3293874
Neoschaftoside|C10110	565.1552058	-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	228.6033953
Neoschaftoside|C10110	547.1446058	-1	[M+H-H2O]+	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	226.9460809
Neoschaftoside|C10110	587.1372058	-1	[M+Na]+	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	230.536767
Neoschaftoside|C10110	582.1818058	-1	[M+NH4]+	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	230.1095102
Nevadensin|C10111	345.096903	-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	180.1863377
Nevadensin|C10111	327.086303	-1	[M+H-H2O]+	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	176.8595217
Nevadensin|C10111	367.078903	-1	[M+Na]+	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	184.152842
Nevadensin|C10111	362.123503	-1	[M+NH4]+	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	183.2677354
Nobiletin|C10112	403.1387678	-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	194.4837891
Nobiletin|C10112	385.1281678	-1	[M+H-H2O]+	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	191.6150349
Nobiletin|C10112	425.1207678	-1	[M+Na]+	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	197.8917739
Nobiletin|C10112	420.1653678	-1	[M+NH4]+	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	197.1325084
Norwogonin|C10113	271.0601235	-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	160.5822696
Norwogonin|C10113	253.0495235	-1	[M+H-H2O]+	ZFKKRRMUPBBYRS-UHFFFAOYSA-N	C15H10O5	C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O	Flavones	156.6010653
Norwogonin|C10113	293.0421235	-1	[M+Na]+	ZFKKRRMUPBBYRS-UHFFFAOYSA-N	C15H10O5	C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O	Flavones	165.3491628
Norwogonin|C10113	288.0867235	-1	[M+NH4]+	ZFKKRRMUPBBYRS-UHFFFAOYSA-N	C15H10O5	C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O	Flavones	164.2834797
Orientin|C10114	449.1078616	-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	206.4052828
Orientin|C10114	431.0972616	-1	[M+H-H2O]+	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	203.8154289
Orientin|C10114	471.0898616	-1	[M+Na]+	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	209.4724742
Orientin|C10114	466.1344616	-1	[M+NH4]+	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	208.7900632
Oxyanin A|C10115	361.0918176	-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	182.9986579
Oxyanin A|C10115	343.0812176	-1	[M+H-H2O]+	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	179.778253
Oxyanin A|C10115	383.0738176	-1	[M+Na]+	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	186.8349185
Oxyanin A|C10115	378.1184176	-1	[M+NH4]+	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	185.9792048
Oxyanin B|C10116	361.0918176	-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	183.0709766
Oxyanin B|C10116	343.0812176	-1	[M+H-H2O]+	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	179.8502412
Oxyanin B|C10116	383.0738176	-1	[M+Na]+	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	186.9076417
Oxyanin B|C10116	378.1184176	-1	[M+NH4]+	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	186.0518367
Pachypodol|C10117	345.096903	-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	179.424773
Pachypodol|C10117	327.086303	-1	[M+H-H2O]+	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	176.0482699
Pachypodol|C10117	367.078903	-1	[M+Na]+	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	183.451964
Pachypodol|C10117	362.123503	-1	[M+NH4]+	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	182.5531736
Patuletin|C10118	333.0605174	-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	175.4124912
Patuletin|C10118	315.0499174	-1	[M+H-H2O]+	JMIFIYIEXODVTO-UHFFFAOYSA-N	C16H12O8	COC1=C(C=C2C(=C1O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)O)O	Flavonols	171.9854268
Patuletin|C10118	355.0425174	-1	[M+Na]+	JMIFIYIEXODVTO-UHFFFAOYSA-N	C16H12O8	COC1=C(C=C2C(=C1O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)O)O	Flavonols	179.5009938
Patuletin|C10118	350.0871174	-1	[M+NH4]+	JMIFIYIEXODVTO-UHFFFAOYSA-N	C16H12O8	COC1=C(C=C2C(=C1O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)O)O	Flavonols	178.5884223
Pedalitin|C10119	317.0656028	-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	171.8931736
Pedalitin|C10119	299.0550028	-1	[M+H-H2O]+	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	168.3145502
Pedalitin|C10119	339.0476028	-1	[M+Na]+	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	176.1670777
Pedalitin|C10119	334.0922028	-1	[M+NH4]+	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	175.2126747
Pinoquercetin|C10120	317.0656028	-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	171.7772925
Pinoquercetin|C10120	299.0550028	-1	[M+H-H2O]+	DTFXGVGIKNSCQQ-UHFFFAOYSA-N	C16H12O7	CC1=C(C=C2C(=C1O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)O)O	Flavonols	168.2238014
Pinoquercetin|C10120	339.0476028	-1	[M+Na]+	DTFXGVGIKNSCQQ-UHFFFAOYSA-N	C16H12O7	CC1=C(C=C2C(=C1O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)O)O	Flavonols	176.0205782
Pinoquercetin|C10120	334.0922028	-1	[M+NH4]+	DTFXGVGIKNSCQQ-UHFFFAOYSA-N	C16H12O7	CC1=C(C=C2C(=C1O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)O)O	Flavonols	175.0730717
Primetin|C10121	255.0652089	-1	[M+H]+	KYLWJAUHHPTDDH-UHFFFAOYSA-N	C15H10O4	C1=CC=C(C=C1)C2=CC(=O)C3=C(C=CC(=C3O2)O)O	Flavones	156.9085058
Primetin|C10121	237.0546089	-1	[M+H-H2O]+	KYLWJAUHHPTDDH-UHFFFAOYSA-N	C15H10O4	C1=CC=C(C=C1)C2=CC(=O)C3=C(C=CC(=C3O2)O)O	Flavones	152.7967946
Primetin|C10121	277.0472089	-1	[M+Na]+	KYLWJAUHHPTDDH-UHFFFAOYSA-N	C15H10O4	C1=CC=C(C=C1)C2=CC(=O)C3=C(C=CC(=C3O2)O)O	Flavones	161.8355072
Primetin|C10121	272.0918089	-1	[M+NH4]+	KYLWJAUHHPTDDH-UHFFFAOYSA-N	C15H10O4	C1=CC=C(C=C1)C2=CC(=O)C3=C(C=CC(=C3O2)O)O	Flavones	160.7336556
Quercetagetin|C10122	319.0448674	-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	171.5926705
Quercetagetin|C10122	301.0342674	-1	[M+H-H2O]+	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	168.0349482
Quercetagetin|C10122	341.0268674	-1	[M+Na]+	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	175.8408671
Quercetagetin|C10122	336.0714674	-1	[M+NH4]+	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	174.8922779
Adenocarpine|C10123	297.1961636	-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	174.403117
Adenocarpine|C10123	279.1855636	-1	[M+H-H2O]+	XNURMNJHFKSULV-DXRVJIQQSA-N	C19H24N2O	C1CCN[C@@H](C1)C2=CN(CCC2)C(=O)/C=C/C3=CC=CC=C3	Cinnamic acids and derivatives	171.0668189
Adenocarpine|C10123	319.1781636	-1	[M+Na]+	XNURMNJHFKSULV-DXRVJIQQSA-N	C19H24N2O	C1CCN[C@@H](C1)C2=CN(CCC2)C(=O)/C=C/C3=CC=CC=C3	Cinnamic acids and derivatives	178.3835546
Adenocarpine|C10123	314.2227636	-1	[M+NH4]+	XNURMNJHFKSULV-DXRVJIQQSA-N	C19H24N2O	C1CCN[C@@H](C1)C2=CN(CCC2)C(=O)/C=C/C3=CC=CC=C3	Cinnamic acids and derivatives	177.4950846
Alexine|C10124	190.1074081	-1	[M+H]+	AIQMLBKBQCVDEY-DWOUCZDBSA-N	C8H15NO4	C1CN2[C@@H]([C@H]([C@@H]([C@@H]2[C@H]1O)O)O)CO	Pyrrolizidines	143.9652071
Alexine|C10124	172.0968081	-1	[M+H-H2O]+	AIQMLBKBQCVDEY-DWOUCZDBSA-N	C8H15NO4	C1CN2[C@@H]([C@H]([C@@H]([C@@H]2[C@H]1O)O)O)CO	Pyrrolizidines	139.7497116
Alexine|C10124	212.0894081	-1	[M+Na]+	AIQMLBKBQCVDEY-DWOUCZDBSA-N	C8H15NO4	C1CN2[C@@H]([C@H]([C@@H]([C@@H]2[C@H]1O)O)O)CO	Pyrrolizidines	149.0219103
Alexine|C10124	207.1340081	-1	[M+NH4]+	AIQMLBKBQCVDEY-DWOUCZDBSA-N	C8H15NO4	C1CN2[C@@H]([C@H]([C@@H]([C@@H]2[C@H]1O)O)O)CO	Pyrrolizidines	147.8905363
Ammodendrine|C10125	209.1648634	-1	[M+H]+	APKLQIQRPUDADG-GFCCVEGCSA-N	C12H20N2O	CC(=O)N1CCCC(=C1)[C@H]2CCCCN2	Tetrahydropyridines	148.4532178
Ammodendrine|C10125	191.1542634	-1	[M+H-H2O]+	APKLQIQRPUDADG-GFCCVEGCSA-N	C12H20N2O	CC(=O)N1CCCC(=C1)[C@H]2CCCCN2	Tetrahydropyridines	144.29122
Ammodendrine|C10125	231.1468634	-1	[M+Na]+	APKLQIQRPUDADG-GFCCVEGCSA-N	C12H20N2O	CC(=O)N1CCCC(=C1)[C@H]2CCCCN2	Tetrahydropyridines	153.4442885
Ammodendrine|C10125	226.1914634	-1	[M+NH4]+	APKLQIQRPUDADG-GFCCVEGCSA-N	C12H20N2O	CC(=O)N1CCCC(=C1)[C@H]2CCCCN2	Tetrahydropyridines	152.3277396
Anatabine|C10126	161.1073485	-1	[M+H]+	SOPPBXUYQGUQHE-JTQLQIEISA-N	C10H12N2	C1C=CCN[C@@H]1C2=CN=CC=C2	Aralkylamines	135.2321679
Anatabine|C10126	143.0967485	-1	[M+H-H2O]+	SOPPBXUYQGUQHE-JTQLQIEISA-N	C10H12N2	C1C=CCN[C@@H]1C2=CN=CC=C2	Aralkylamines	130.4539822
Anatabine|C10126	183.0893485	-1	[M+Na]+	SOPPBXUYQGUQHE-JTQLQIEISA-N	C10H12N2	C1C=CCN[C@@H]1C2=CN=CC=C2	Aralkylamines	140.9786428
Anatabine|C10126	178.1339485	-1	[M+NH4]+	SOPPBXUYQGUQHE-JTQLQIEISA-N	C10H12N2	C1C=CCN[C@@H]1C2=CN=CC=C2	Aralkylamines	139.6914983
Anibine|C10127	204.0655432	-1	[M+H]+	WOOQLVPKDONBEX-UHFFFAOYSA-N	C11H9NO3	COC1=CC(=O)OC(=C1)C2=CN=CC=C2	Pyranones and derivatives	142.4707223
Anibine|C10127	186.0549432	-1	[M+H-H2O]+	WOOQLVPKDONBEX-UHFFFAOYSA-N	C11H9NO3	COC1=CC(=O)OC(=C1)C2=CN=CC=C2	Pyranones and derivatives	137.9590765
Anibine|C10127	226.0475432	-1	[M+Na]+	WOOQLVPKDONBEX-UHFFFAOYSA-N	C11H9NO3	COC1=CC(=O)OC(=C1)C2=CN=CC=C2	Pyranones and derivatives	147.8885099
Anibine|C10127	221.0921432	-1	[M+NH4]+	WOOQLVPKDONBEX-UHFFFAOYSA-N	C11H9NO3	COC1=CC(=O)OC(=C1)C2=CN=CC=C2	Pyranones and derivatives	146.6757766
Arecaidine|C10128	142.0862787	-1	[M+H]+	DNJFTXKSFAMXQF-UHFFFAOYSA-N	C7H11NO2	CN1CCC=C(C1)C(=O)O	Alkaloids and derivatives	128.7556531
Arecaidine|C10128	124.0756787	-1	[M+H-H2O]+	DNJFTXKSFAMXQF-UHFFFAOYSA-N	C7H11NO2	CN1CCC=C(C1)C(=O)O	Alkaloids and derivatives	124.1265485
Arecaidine|C10128	164.0682787	-1	[M+Na]+	DNJFTXKSFAMXQF-UHFFFAOYSA-N	C7H11NO2	CN1CCC=C(C1)C(=O)O	Alkaloids and derivatives	134.3211344
Arecaidine|C10128	159.1128787	-1	[M+NH4]+	DNJFTXKSFAMXQF-UHFFFAOYSA-N	C7H11NO2	CN1CCC=C(C1)C(=O)O	Alkaloids and derivatives	133.0746977
Arecoline|C10129	156.1019288	-1	[M+H]+	HJJPJSXJAXAIPN-UHFFFAOYSA-N	C8H13NO2	CN1CCC=C(C1)C(=O)OC	Alkaloids and derivatives	132.4605495
Arecoline|C10129	138.0913288	-1	[M+H-H2O]+	HJJPJSXJAXAIPN-UHFFFAOYSA-N	C8H13NO2	CN1CCC=C(C1)C(=O)OC	Alkaloids and derivatives	127.9894601
Arecoline|C10129	178.0839288	-1	[M+Na]+	HJJPJSXJAXAIPN-UHFFFAOYSA-N	C8H13NO2	CN1CCC=C(C1)C(=O)OC	Alkaloids and derivatives	137.8321884
Arecoline|C10129	173.1285288	-1	[M+NH4]+	HJJPJSXJAXAIPN-UHFFFAOYSA-N	C8H13NO2	CN1CCC=C(C1)C(=O)OC	Alkaloids and derivatives	136.6295398
Astrocasine|C10130	311.2118137	-1	[M+H]+	SYCAKKSJEGVPOL-QXAKKESOSA-N	C20H26N2O	CN1CCCC[C@@H]1[C@H]2CC[C@@H]3C4=CC=CC=C4C=CC(=O)N3C2	Benzazepines	179.3733009
Astrocasine|C10130	293.2012137	-1	[M+H-H2O]+	SYCAKKSJEGVPOL-QXAKKESOSA-N	C20H26N2O	CN1CCCC[C@@H]1[C@H]2CC[C@@H]3C4=CC=CC=C4C=CC(=O)N3C2	Benzazepines	175.9848015
Astrocasine|C10130	333.1938137	-1	[M+Na]+	SYCAKKSJEGVPOL-QXAKKESOSA-N	C20H26N2O	CN1CCCC[C@@H]1[C@H]2CC[C@@H]3C4=CC=CC=C4C=CC(=O)N3C2	Benzazepines	183.4184483
Astrocasine|C10130	328.2384137	-1	[M+NH4]+	SYCAKKSJEGVPOL-QXAKKESOSA-N	C20H26N2O	CN1CCCC[C@@H]1[C@H]2CC[C@@H]3C4=CC=CC=C4C=CC(=O)N3C2	Benzazepines	182.5152946
Astrophylline|C10131	299.2118137	-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	174.9459916
Astrophylline|C10131	281.2012137	-1	[M+H-H2O]+	XIZYLQMCWHMQNP-ZHJNCLIFSA-N	C19H26N2O	C1CCN[C@@H](C1)[C@@H]2CCCN(C2)C(=O)/C=C\C3=CC=CC=C3	Cinnamic acids and derivatives	171.6586522
Astrophylline|C10131	321.1938137	-1	[M+Na]+	XIZYLQMCWHMQNP-ZHJNCLIFSA-N	C19H26N2O	C1CCN[C@@H](C1)[C@@H]2CCCN(C2)C(=O)/C=C\C3=CC=CC=C3	Cinnamic acids and derivatives	178.8669044
Astrophylline|C10131	316.2384137	-1	[M+NH4]+	XIZYLQMCWHMQNP-ZHJNCLIFSA-N	C19H26N2O	C1CCN[C@@H](C1)[C@@H]2CCCN(C2)C(=O)/C=C\C3=CC=CC=C3	Cinnamic acids and derivatives	177.9918299
Brunfelsamidine|C10133	110.0712973	-1	[M+H]+	QLILMARGWDFNHA-UHFFFAOYSA-N	C5H7N3	C1=CN=CC1=C(N)N	NA	123.169737
Brunfelsamidine|C10133	92.0606973	-1	[M+H-H2O]+	QLILMARGWDFNHA-UHFFFAOYSA-N	C5H7N3	C1=CN=CC1=C(N)N	NA	118.2994986
Brunfelsamidine|C10133	132.0532973	-1	[M+Na]+	QLILMARGWDFNHA-UHFFFAOYSA-N	C5H7N3	C1=CN=CC1=C(N)N	NA	129.0321877
Brunfelsamidine|C10133	127.0978973	-1	[M+NH4]+	QLILMARGWDFNHA-UHFFFAOYSA-N	C5H7N3	C1=CN=CC1=C(N)N	NA	127.7185569
Buchananine|C10134	286.0921519	-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	166.5157948
Buchananine|C10134	268.0815519	-1	[M+H-H2O]+	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	162.9763082
Buchananine|C10134	308.0741519	-1	[M+Na]+	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	170.7424533
Buchananine|C10134	303.1187519	-1	[M+NH4]+	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	169.7986529
Carpaine|C10135	479.3843585	-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	230.4157783
Carpaine|C10135	461.3737585	-1	[M+H-H2O]+	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	228.6950745
Carpaine|C10135	501.3663585	-1	[M+Na]+	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	232.4327115
Carpaine|C10135	496.4109585	-1	[M+NH4]+	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	231.9860303
Cassine|C10136	298.2740796	-1	[M+H]+	QPRMGHKASRLPJP-FGTMMUONSA-N	C18H35NO2	C[C@@H]1[C@@H](CC[C@@H](N1)CCCCCCCCCCC(=O)C)O	Alkaloids and derivatives	186.029244
Cassine|C10136	280.2634796	-1	[M+H-H2O]+	QPRMGHKASRLPJP-FGTMMUONSA-N	C18H35NO2	C[C@@H]1[C@@H](CC[C@@H](N1)CCCCCCCCCCC(=O)C)O	Alkaloids and derivatives	182.9637696
Cassine|C10136	320.2560796	-1	[M+Na]+	QPRMGHKASRLPJP-FGTMMUONSA-N	C18H35NO2	C[C@@H]1[C@@H](CC[C@@H](N1)CCCCCCCCCCC(=O)C)O	Alkaloids and derivatives	189.6837738
Cassine|C10136	315.3006796	-1	[M+NH4]+	QPRMGHKASRLPJP-FGTMMUONSA-N	C18H35NO2	C[C@@H]1[C@@H](CC[C@@H](N1)CCCCCCCCCCC(=O)C)O	Alkaloids and derivatives	188.8683224
Codonopsine|C10137	268.1543583	-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	165.1829981
Codonopsine|C10137	250.1437583	-1	[M+H-H2O]+	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	161.5305122
Codonopsine|C10137	290.1363583	-1	[M+Na]+	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	169.549337
Codonopsine|C10137	285.1809583	-1	[M+NH4]+	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	168.5738822
gamma-Coniceine|C10138	126.1277496	-1	[M+H]+	PQSOVRNZJIENNW-UHFFFAOYSA-N	C8H15N	CCCC1=NCCCC1	Tetrahydropyridines	126.3387397
gamma-Coniceine|C10138	108.1171496	-1	[M+H-H2O]+	PQSOVRNZJIENNW-UHFFFAOYSA-N	C8H15N	CCCC1=NCCCC1	Tetrahydropyridines	121.546577
gamma-Coniceine|C10138	148.1097496	-1	[M+Na]+	PQSOVRNZJIENNW-UHFFFAOYSA-N	C8H15N	CCCC1=NCCCC1	Tetrahydropyridines	132.1048001
gamma-Coniceine|C10138	143.1543496	-1	[M+NH4]+	PQSOVRNZJIENNW-UHFFFAOYSA-N	C8H15N	CCCC1=NCCCC1	Tetrahydropyridines	130.8130008
Cryptophorine|C10139	262.2165647	-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	171.755691
Cryptophorine|C10139	244.2059647	-1	[M+H-H2O]+	UIYRNLNPZZABGX-JSWQWYJJSA-N	C17H27NO	CC/C=C/C=C/C=C/C=C/[C@@H]1CC[C@@H]([C@@H](N1C)C)O	Piperidines	168.1703221
Cryptophorine|C10139	284.1985647	-1	[M+Na]+	UIYRNLNPZZABGX-JSWQWYJJSA-N	C17H27NO	CC/C=C/C=C/C=C/C=C/[C@@H]1CC[C@@H]([C@@H](N1C)C)O	Piperidines	176.0443781
Cryptophorine|C10139	279.2431647	-1	[M+NH4]+	UIYRNLNPZZABGX-JSWQWYJJSA-N	C17H27NO	CC/C=C/C=C/C=C/C=C/[C@@H]1CC[C@@H]([C@@H](N1C)C)O	Piperidines	175.0860176
Cucurbitine|C10140	131.0815276	-1	[M+H]+	DWAKXSZUASEUHH-RXMQYKEDSA-N	C5H10N2O2	C1CNC[C@]1(C(=O)O)N	L-alpha-amino acids	126.981995
Cucurbitine|C10140	113.0709276	-1	[M+H-H2O]+	DWAKXSZUASEUHH-RXMQYKEDSA-N	C5H10N2O2	C1CNC[C@]1(C(=O)O)N	L-alpha-amino acids	122.3697688
Cucurbitine|C10140	153.0635276	-1	[M+Na]+	DWAKXSZUASEUHH-RXMQYKEDSA-N	C5H10N2O2	C1CNC[C@]1(C(=O)O)N	L-alpha-amino acids	132.5277181
Cucurbitine|C10140	148.1081276	-1	[M+NH4]+	DWAKXSZUASEUHH-RXMQYKEDSA-N	C5H10N2O2	C1CNC[C@]1(C(=O)O)N	L-alpha-amino acids	131.2856554
Deoxymannojirimycin|C10141	164.091758	-1	[M+H]+	LXBIFEVIBLOUGU-KVTDHHQDSA-N	C6H13NO4	C1[C@H]([C@H]([C@@H]([C@H](N1)CO)O)O)O	Piperidines	137.4370526
Deoxymannojirimycin|C10141	146.081158	-1	[M+H-H2O]+	LXBIFEVIBLOUGU-KVTDHHQDSA-N	C6H13NO4	C1[C@H]([C@H]([C@@H]([C@H](N1)CO)O)O)O	Piperidines	133.0435123
Deoxymannojirimycin|C10141	186.073758	-1	[M+Na]+	LXBIFEVIBLOUGU-KVTDHHQDSA-N	C6H13NO4	C1[C@H]([C@H]([C@@H]([C@H](N1)CO)O)O)O	Piperidines	142.7127286
Deoxymannojirimycin|C10141	181.118358	-1	[M+NH4]+	LXBIFEVIBLOUGU-KVTDHHQDSA-N	C6H13NO4	C1[C@H]([C@H]([C@@H]([C@H](N1)CO)O)O)O	Piperidines	141.5318371
Dioscorine|C10142	222.148879	-1	[M+H]+	YBQKKTNDAXVYGX-WZRBSPASSA-N	C13H19NO2	CC1=CC(=O)O[C@@]2(C1)C[C@H]3CC[C@@H]2CN3C	Azaspirodecane derivatives	151.1895635
Dioscorine|C10142	204.138279	-1	[M+H-H2O]+	YBQKKTNDAXVYGX-WZRBSPASSA-N	C13H19NO2	CC1=CC(=O)O[C@@]2(C1)C[C@H]3CC[C@@H]2CN3C	Azaspirodecane derivatives	147.1895492
Dioscorine|C10142	244.130879	-1	[M+Na]+	YBQKKTNDAXVYGX-WZRBSPASSA-N	C13H19NO2	CC1=CC(=O)O[C@@]2(C1)C[C@H]3CC[C@@H]2CN3C	Azaspirodecane derivatives	155.9828556
Dioscorine|C10142	239.175479	-1	[M+NH4]+	YBQKKTNDAXVYGX-WZRBSPASSA-N	C13H19NO2	CC1=CC(=O)O[C@@]2(C1)C[C@H]3CC[C@@H]2CN3C	Azaspirodecane derivatives	154.9108951
DMDP|C10143	164.091758	-1	[M+H]+	PFYHYHZGDNWFIF-KVTDHHQDSA-N	C6H13NO4	C([C@@H]1[C@H]([C@@H]([C@H](N1)CO)O)O)O	Pyrrolidines	137.4365148
DMDP|C10143	146.081158	-1	[M+H-H2O]+	PFYHYHZGDNWFIF-KVTDHHQDSA-N	C6H13NO4	C([C@@H]1[C@H]([C@@H]([C@H](N1)CO)O)O)O	Pyrrolidines	133.1272483
DMDP|C10143	186.073758	-1	[M+Na]+	PFYHYHZGDNWFIF-KVTDHHQDSA-N	C6H13NO4	C([C@@H]1[C@H]([C@@H]([C@H](N1)CO)O)O)O	Pyrrolidines	142.6095209
DMDP|C10143	181.118358	-1	[M+NH4]+	PFYHYHZGDNWFIF-KVTDHHQDSA-N	C6H13NO4	C([C@@H]1[C@H]([C@@H]([C@H](N1)CO)O)O)O	Pyrrolidines	141.4517547
Fagomine|C10144	148.0968434	-1	[M+H]+	YZNNBIPIQWYLDM-HSUXUTPPSA-N	C6H13NO3	C1CN[C@@H]([C@H]([C@@H]1O)O)CO	Piperidines	133.2433529
Fagomine|C10144	130.0862434	-1	[M+H-H2O]+	YZNNBIPIQWYLDM-HSUXUTPPSA-N	C6H13NO3	C1CN[C@@H]([C@H]([C@@H]1O)O)CO	Piperidines	128.6858801
Fagomine|C10144	170.0788434	-1	[M+Na]+	YZNNBIPIQWYLDM-HSUXUTPPSA-N	C6H13NO3	C1CN[C@@H]([C@H]([C@@H]1O)O)CO	Piperidines	138.7204648
Fagomine|C10144	165.1234434	-1	[M+NH4]+	YZNNBIPIQWYLDM-HSUXUTPPSA-N	C6H13NO3	C1CN[C@@H]([C@H]([C@@H]1O)O)CO	Piperidines	137.494038
Funebrine|C10145	349.1758221	-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	183.9680415
Funebrine|C10145	331.1652221	-1	[M+H-H2O]+	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	181.1079727
Funebrine|C10145	371.1578221	-1	[M+Na]+	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	187.3659986
Funebrine|C10145	366.2024221	-1	[M+NH4]+	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	186.6089428
Fusaric acid|C10146	180.1019288	-1	[M+H]+	DGMPVYSXXIOGJY-UHFFFAOYSA-N	C10H13NO2	CCCCC1=CN=C(C=C1)C(=O)O	5-alkyl-2-carboxypyrimidines	140.2020958
Fusaric acid|C10146	162.0913288	-1	[M+H-H2O]+	DGMPVYSXXIOGJY-UHFFFAOYSA-N	C10H13NO2	CCCCC1=CN=C(C=C1)C(=O)O	5-alkyl-2-carboxypyrimidines	135.8965033
Fusaric acid|C10146	202.0839288	-1	[M+Na]+	DGMPVYSXXIOGJY-UHFFFAOYSA-N	C10H13NO2	CCCCC1=CN=C(C=C1)C(=O)O	5-alkyl-2-carboxypyrimidines	145.3701223
Fusaric acid|C10146	197.1285288	-1	[M+NH4]+	DGMPVYSXXIOGJY-UHFFFAOYSA-N	C10H13NO2	CCCCC1=CN=C(C=C1)C(=O)O	5-alkyl-2-carboxypyrimidines	144.2135245
Gerrardine|C10147	326.037163	-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	173.555118
Gerrardine|C10147	308.026563	-1	[M+H-H2O]+	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	170.4750937
Gerrardine|C10147	348.019163	-1	[M+Na]+	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	177.222146
Gerrardine|C10147	343.063763	-1	[M+NH4]+	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	176.4043808
Girgensonine|C10148	217.1335633	-1	[M+H]+	HNFAREZIVBKEJQ-UHFFFAOYSA-N	C13H16N2O	C1CCN(CC1)C(C#N)C2=CC=C(C=C2)O	1-hydroxy-2-unsubstituted benzenoids	150.115898
Girgensonine|C10148	199.1229633	-1	[M+H-H2O]+	HNFAREZIVBKEJQ-UHFFFAOYSA-N	C13H16N2O	C1CCN(CC1)C(C#N)C2=CC=C(C=C2)O	1-hydroxy-2-unsubstituted benzenoids	146.1518747
Girgensonine|C10148	239.1155633	-1	[M+Na]+	HNFAREZIVBKEJQ-UHFFFAOYSA-N	C13H16N2O	C1CCN(CC1)C(C#N)C2=CC=C(C=C2)O	1-hydroxy-2-unsubstituted benzenoids	154.8644894
Girgensonine|C10148	234.1601633	-1	[M+NH4]+	HNFAREZIVBKEJQ-UHFFFAOYSA-N	C13H16N2O	C1CCN(CC1)C(C#N)C2=CC=C(C=C2)O	1-hydroxy-2-unsubstituted benzenoids	153.8026801
Guvacine|C10149	128.0706286	-1	[M+H]+	QTDZOWFRBNTPQR-UHFFFAOYSA-N	C6H9NO2	C1CNCC(=C1)C(=O)O	Alkaloids and derivatives	126.4706953
Guvacine|C10149	110.0600286	-1	[M+H-H2O]+	QTDZOWFRBNTPQR-UHFFFAOYSA-N	C6H9NO2	C1CNCC(=C1)C(=O)O	Alkaloids and derivatives	121.7034189
Guvacine|C10149	150.0526286	-1	[M+Na]+	QTDZOWFRBNTPQR-UHFFFAOYSA-N	C6H9NO2	C1CNCC(=C1)C(=O)O	Alkaloids and derivatives	132.2058814
Guvacine|C10149	145.0972286	-1	[M+NH4]+	QTDZOWFRBNTPQR-UHFFFAOYSA-N	C6H9NO2	C1CNCC(=C1)C(=O)O	Alkaloids and derivatives	130.9210898
Harzianopyridone|C10150	282.1336229	-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	165.5704973
Harzianopyridone|C10150	264.1230229	-1	[M+H-H2O]+	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	162.0868991
Harzianopyridone|C10150	304.1156229	-1	[M+Na]+	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	169.7313155
Harzianopyridone|C10150	299.1602229	-1	[M+NH4]+	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	168.8021286
3-Hydroxystachydrine|C10151	160.0968434	-1	[M+H]+	DJMIFDZBCUUQJN-GDVGLLTNSA-N	C7H13NO3	C[N+]1(CCC([C@H]1C(=O)[O-])O)C	Proline and derivatives	131.2237003
3-Hydroxystachydrine|C10151	142.0862434	-1	[M+H-H2O]+	DJMIFDZBCUUQJN-GDVGLLTNSA-N	C7H13NO3	C[N+]1(CCC([C@H]1C(=O)[O-])O)C	Proline and derivatives	126.9830888
3-Hydroxystachydrine|C10151	182.0788434	-1	[M+Na]+	DJMIFDZBCUUQJN-GDVGLLTNSA-N	C7H13NO3	C[N+]1(CCC([C@H]1C(=O)[O-])O)C	Proline and derivatives	136.3140231
3-Hydroxystachydrine|C10151	177.1234434	-1	[M+NH4]+	DJMIFDZBCUUQJN-GDVGLLTNSA-N	C7H13NO3	C[N+]1(CCC([C@H]1C(=O)[O-])O)C	Proline and derivatives	135.1747884
(-)-Hygroline|C10152	144.1383143	-1	[M+H]+	CWMYODFAUAJKIV-HTQZYQBOSA-N	C8H17NO	C[C@H](C[C@H]1CCCN1C)O	N-alkylpyrrolidines	132.4386404
(-)-Hygroline|C10152	126.1277143	-1	[M+H-H2O]+	CWMYODFAUAJKIV-HTQZYQBOSA-N	C8H17NO	C[C@H](C[C@H]1CCCN1C)O	N-alkylpyrrolidines	127.9452344
(-)-Hygroline|C10152	166.1203143	-1	[M+Na]+	CWMYODFAUAJKIV-HTQZYQBOSA-N	C8H17NO	C[C@H](C[C@H]1CCCN1C)O	N-alkylpyrrolidines	137.8384841
(-)-Hygroline|C10152	161.1649143	-1	[M+NH4]+	CWMYODFAUAJKIV-HTQZYQBOSA-N	C8H17NO	C[C@H](C[C@H]1CCCN1C)O	N-alkylpyrrolidines	136.6293856
Isolobinine|C10153	288.1958292	-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	175.124385
Isolobinine|C10153	270.1852292	-1	[M+H-H2O]+	SEUNPTJHBYYPOX-GARXDOFDSA-N	C18H25NO2	CCC(C[C@H]1C=CC[C@H](N1C)CC(=O)C2=CC=CC=C2)O	Alkyl-phenylketones	171.5167332
Isolobinine|C10153	310.1778292	-1	[M+Na]+	SEUNPTJHBYYPOX-GARXDOFDSA-N	C18H25NO2	CCC(C[C@H]1C=CC[C@H](N1C)CC(=O)C2=CC=CC=C2)O	Alkyl-phenylketones	179.437203
Isolobinine|C10153	305.2224292	-1	[M+NH4]+	SEUNPTJHBYYPOX-GARXDOFDSA-N	C18H25NO2	CCC(C[C@H]1C=CC[C@H](N1C)CC(=O)C2=CC=CC=C2)O	Alkyl-phenylketones	178.4736955
Juliflorine|C10154	630.5932292	-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	277.9515678
Juliflorine|C10154	612.5826292	-1	[M+H-H2O]+	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	277.0852271
Juliflorine|C10154	652.5752292	-1	[M+Na]+	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	278.9504629
Juliflorine|C10154	647.6198292	-1	[M+NH4]+	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	278.7308877
Lentiginosine|C10155	158.1175788	-1	[M+H]+	SQECYPINZNWUTE-FXQIFTODSA-N	C8H15NO2	C1CCN2C[C@@H]([C@H]([C@@H]2C1)O)O	Indolizidines	135.6502784
Lentiginosine|C10155	140.1069788	-1	[M+H-H2O]+	SQECYPINZNWUTE-FXQIFTODSA-N	C8H15NO2	C1CCN2C[C@@H]([C@H]([C@@H]2C1)O)O	Indolizidines	131.070158
Lentiginosine|C10155	180.0995788	-1	[M+Na]+	SQECYPINZNWUTE-FXQIFTODSA-N	C8H15NO2	C1CCN2C[C@@H]([C@H]([C@@H]2C1)O)O	Indolizidines	141.1546453
Lentiginosine|C10155	175.1441788	-1	[M+NH4]+	SQECYPINZNWUTE-FXQIFTODSA-N	C8H15NO2	C1CCN2C[C@@H]([C@H]([C@@H]2C1)O)O	Indolizidines	139.9221109
Lobelanidine|C10156	340.2271294	-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	191.121868
Lobelanidine|C10156	322.2165294	-1	[M+H-H2O]+	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	187.8694373
Lobelanidine|C10156	362.2091294	-1	[M+Na]+	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	195.0006718
Lobelanidine|C10156	357.2537294	-1	[M+NH4]+	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	194.135038
Lobelanine|C10157	336.1958292	-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	188.4120668
Lobelanine|C10157	318.1852292	-1	[M+H-H2O]+	IDEMKXUAULKYJV-BGYRXZFFSA-N	C22H25NO2	CN1[C@H](CCC[C@H]1CC(=O)C2=CC=CC=C2)CC(=O)C3=CC=CC=C3	Alkyl-phenylketones	185.0602319
Lobelanine|C10157	358.1778292	-1	[M+Na]+	IDEMKXUAULKYJV-BGYRXZFFSA-N	C22H25NO2	CN1[C@H](CCC[C@H]1CC(=O)C2=CC=CC=C2)CC(=O)C3=CC=CC=C3	Alkyl-phenylketones	192.4119484
Lobelanine|C10157	353.2224292	-1	[M+NH4]+	IDEMKXUAULKYJV-BGYRXZFFSA-N	C22H25NO2	CN1[C@H](CCC[C@H]1CC(=O)C2=CC=CC=C2)CC(=O)C3=CC=CC=C3	Alkyl-phenylketones	191.5190458
Mearsine|C10158	152.1070141	-1	[M+H]+	XWZBTIGBVQYTRB-UHFFFAOYSA-N	C9H13NO	CC1CC2CC(=O)C1C(=N2)C	Tetrahydropyridines	131.8651455
Mearsine|C10158	134.0964141	-1	[M+H-H2O]+	XWZBTIGBVQYTRB-UHFFFAOYSA-N	C9H13NO	CC1CC2CC(=O)C1C(=N2)C	Tetrahydropyridines	127.3312754
Mearsine|C10158	174.0890141	-1	[M+Na]+	XWZBTIGBVQYTRB-UHFFFAOYSA-N	C9H13NO	CC1CC2CC(=O)C1C(=N2)C	Tetrahydropyridines	137.3135093
Mearsine|C10158	169.1336141	-1	[M+NH4]+	XWZBTIGBVQYTRB-UHFFFAOYSA-N	C9H13NO	CC1CC2CC(=O)C1C(=N2)C	Tetrahydropyridines	136.0935565
Methylconiine|C10159	142.1590498	-1	[M+H]+	CUBHREGSQFAWDJ-VIFPVBQESA-N	C9H19N	CCC[C@H]1CCCCN1C	Alkaloids and derivatives	131.6807531
Methylconiine|C10159	124.1484498	-1	[M+H-H2O]+	CUBHREGSQFAWDJ-VIFPVBQESA-N	C9H19N	CCC[C@H]1CCCCN1C	Alkaloids and derivatives	127.0809579
Methylconiine|C10159	164.1410498	-1	[M+Na]+	CUBHREGSQFAWDJ-VIFPVBQESA-N	C9H19N	CCC[C@H]1CCCCN1C	Alkaloids and derivatives	137.2111441
Methylconiine|C10159	159.1856498	-1	[M+NH4]+	CUBHREGSQFAWDJ-VIFPVBQESA-N	C9H19N	CCC[C@H]1CCCCN1C	Alkaloids and derivatives	135.9725513
Myosmine|C10160	147.0916984	-1	[M+H]+	DPNGWXJMIILTBS-UHFFFAOYSA-N	C9H10N2	C1CC(=NC1)C2=CN=CC=C2	Pyridines and derivatives	130.0453991
Myosmine|C10160	129.0810984	-1	[M+H-H2O]+	DPNGWXJMIILTBS-UHFFFAOYSA-N	C9H10N2	C1CC(=NC1)C2=CN=CC=C2	Pyridines and derivatives	125.1712534
Myosmine|C10160	169.0736984	-1	[M+Na]+	DPNGWXJMIILTBS-UHFFFAOYSA-N	C9H10N2	C1CC(=NC1)C2=CN=CC=C2	Pyridines and derivatives	135.9102589
Myosmine|C10160	164.1182984	-1	[M+NH4]+	DPNGWXJMIILTBS-UHFFFAOYSA-N	C9H10N2	C1CC(=NC1)C2=CN=CC=C2	Pyridines and derivatives	134.5963085
Nicotyrine|C10161	159.0916984	-1	[M+H]+	RYFOJXFXERAMLS-UHFFFAOYSA-N	C10H10N2	CN1C=CC=C1C2=CN=CC=C2	Pyridines and derivatives	130.7372332
Nicotyrine|C10161	141.0810984	-1	[M+H-H2O]+	RYFOJXFXERAMLS-UHFFFAOYSA-N	C10H10N2	CN1C=CC=C1C2=CN=CC=C2	Pyridines and derivatives	125.8724744
Nicotyrine|C10161	181.0736984	-1	[M+Na]+	RYFOJXFXERAMLS-UHFFFAOYSA-N	C10H10N2	CN1C=CC=C1C2=CN=CC=C2	Pyridines and derivatives	136.5896803
Nicotyrine|C10161	176.1182984	-1	[M+NH4]+	RYFOJXFXERAMLS-UHFFFAOYSA-N	C10H10N2	CN1C=CC=C1C2=CN=CC=C2	Pyridines and derivatives	135.2786185
Nigrifactin|C10162	176.1433997	-1	[M+H]+	DHQABWCNLXWKMG-ILWUCBPQSA-N	C12H17N	C/C=C/C=C/C=C/C1=NCCCC1	Tetrahydropyridines	140.4793919
Nigrifactin|C10162	158.1327997	-1	[M+H-H2O]+	DHQABWCNLXWKMG-ILWUCBPQSA-N	C12H17N	C/C=C/C=C/C=C/C1=NCCCC1	Tetrahydropyridines	136.1041191
Nigrifactin|C10162	198.1253997	-1	[M+Na]+	DHQABWCNLXWKMG-ILWUCBPQSA-N	C12H17N	C/C=C/C=C/C=C/C1=NCCCC1	Tetrahydropyridines	145.7333985
Nigrifactin|C10162	193.1699997	-1	[M+NH4]+	DHQABWCNLXWKMG-ILWUCBPQSA-N	C12H17N	C/C=C/C=C/C=C/C1=NCCCC1	Tetrahydropyridines	144.5573299
Nitramine|C10163	170.1539644	-1	[M+H]+	POCJOGNVFHPZNS-ZJUUUORDSA-N	C10H19NO	C1CC[C@@]2(CCCNC2)[C@@H](C1)O	Azaspirodecane derivatives	139.5562016
Nitramine|C10163	152.1433644	-1	[M+H-H2O]+	POCJOGNVFHPZNS-ZJUUUORDSA-N	C10H19NO	C1CC[C@@]2(CCCNC2)[C@@H](C1)O	Azaspirodecane derivatives	135.1800133
Nitramine|C10163	192.1359644	-1	[M+Na]+	POCJOGNVFHPZNS-ZJUUUORDSA-N	C10H19NO	C1CC[C@@]2(CCCNC2)[C@@H](C1)O	Azaspirodecane derivatives	144.8111548
Nitramine|C10163	187.1805644	-1	[M+NH4]+	POCJOGNVFHPZNS-ZJUUUORDSA-N	C10H19NO	C1CC[C@@]2(CCCNC2)[C@@H](C1)O	Azaspirodecane derivatives	143.6348901
Picolinic acid|C10164	124.0393284	-1	[M+H]+	SIOXPEMLGUPBBT-UHFFFAOYSA-N	C6H5NO2	C1=CC=NC(=C1)C(=O)O	Pyridinecarboxylic acids	124.7239589
Picolinic acid|C10164	106.0287284	-1	[M+H-H2O]+	SIOXPEMLGUPBBT-UHFFFAOYSA-N	C6H5NO2	C1=CC=NC(=C1)C(=O)O	Pyridinecarboxylic acids	119.8094049
Picolinic acid|C10164	146.0213284	-1	[M+Na]+	SIOXPEMLGUPBBT-UHFFFAOYSA-N	C6H5NO2	C1=CC=NC(=C1)C(=O)O	Pyridinecarboxylic acids	130.6393917
Picolinic acid|C10164	141.0659284	-1	[M+NH4]+	SIOXPEMLGUPBBT-UHFFFAOYSA-N	C6H5NO2	C1=CC=NC(=C1)C(=O)O	Pyridinecarboxylic acids	129.3139229
Pinidine|C10165	140.1433997	-1	[M+H]+	CXQRNYIKPJXYLU-ZHBVTVBMSA-N	C9H17N	C/C=C/[C@H]1CCC[C@H](N1)C	Piperidines	131.4538142
Pinidine|C10165	122.1327997	-1	[M+H-H2O]+	CXQRNYIKPJXYLU-ZHBVTVBMSA-N	C9H17N	C/C=C/[C@H]1CCC[C@H](N1)C	Piperidines	126.7606375
Pinidine|C10165	162.1253997	-1	[M+Na]+	CXQRNYIKPJXYLU-ZHBVTVBMSA-N	C9H17N	C/C=C/[C@H]1CCC[C@H](N1)C	Piperidines	137.0980254
Pinidine|C10165	157.1699997	-1	[M+NH4]+	CXQRNYIKPJXYLU-ZHBVTVBMSA-N	C9H17N	C/C=C/[C@H]1CCC[C@H](N1)C	Piperidines	135.8337908
Piplartine|C10166	318.1336229	-1	[M+H]+	VABYUUZNAVQNPG-BQYQJAHWSA-N	C17H19NO5	COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)N2CCC=CC2=O	Cinnamic acids and derivatives	175.0253365
Piplartine|C10166	300.1230229	-1	[M+H-H2O]+	VABYUUZNAVQNPG-BQYQJAHWSA-N	C17H19NO5	COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)N2CCC=CC2=O	Cinnamic acids and derivatives	171.6904683
Piplartine|C10166	340.1156229	-1	[M+Na]+	VABYUUZNAVQNPG-BQYQJAHWSA-N	C17H19NO5	COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)N2CCC=CC2=O	Cinnamic acids and derivatives	179.00265
Piplartine|C10166	335.1602229	-1	[M+NH4]+	VABYUUZNAVQNPG-BQYQJAHWSA-N	C17H19NO5	COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)N2CCC=CC2=O	Cinnamic acids and derivatives	178.1150148
(+)-Prosopinine|C10167	314.2689943	-1	[M+H]+	KYBOBXNXZQTAKA-NXHRZFHOSA-N	C18H35NO3	CCC(=O)CCCCCCCCC[C@@H]1CC[C@@H]([C@H](N1)CO)O	Alkaloids and derivatives	187.9289846
(+)-Prosopinine|C10167	296.2583943	-1	[M+H-H2O]+	KYBOBXNXZQTAKA-NXHRZFHOSA-N	C18H35NO3	CCC(=O)CCCCCCCCC[C@@H]1CC[C@@H]([C@H](N1)CO)O	Alkaloids and derivatives	184.9783221
(+)-Prosopinine|C10167	336.2509943	-1	[M+Na]+	KYBOBXNXZQTAKA-NXHRZFHOSA-N	C18H35NO3	CCC(=O)CCCCCCCCC[C@@H]1CC[C@@H]([C@H](N1)CO)O	Alkaloids and derivatives	191.4427852
(+)-Prosopinine|C10167	331.2955943	-1	[M+NH4]+	KYBOBXNXZQTAKA-NXHRZFHOSA-N	C18H35NO3	CCC(=O)CCCCCCCCC[C@@H]1CC[C@@H]([C@H](N1)CO)O	Alkaloids and derivatives	190.6591128
Pseudoconhydrine|C10168	144.1383143	-1	[M+H]+	BQSAUYXITCMAKS-YUMQZZPRSA-N	C8H17NO	CCC[C@H]1CC[C@@H](CN1)O	Alkaloids and derivatives	132.9719608
Pseudoconhydrine|C10168	126.1277143	-1	[M+H-H2O]+	BQSAUYXITCMAKS-YUMQZZPRSA-N	C8H17NO	CCC[C@H]1CC[C@@H](CN1)O	Alkaloids and derivatives	128.392718
Pseudoconhydrine|C10168	166.1203143	-1	[M+Na]+	BQSAUYXITCMAKS-YUMQZZPRSA-N	C8H17NO	CCC[C@H]1CC[C@@H](CN1)O	Alkaloids and derivatives	138.4762795
Pseudoconhydrine|C10168	161.1649143	-1	[M+NH4]+	BQSAUYXITCMAKS-YUMQZZPRSA-N	C8H17NO	CCC[C@H]1CC[C@@H](CN1)O	Alkaloids and derivatives	137.2436587
Ruspolinone|C10169	250.1437936	-1	[M+H]+	TYXKSMFICLVQCO-UHFFFAOYSA-N	C14H19NO3	COC1=C(C=C(C=C1)C(=O)CC2CCCN2)OC	Alkyl-phenylketones	159.0081253
Ruspolinone|C10169	232.1331936	-1	[M+H-H2O]+	TYXKSMFICLVQCO-UHFFFAOYSA-N	C14H19NO3	COC1=C(C=C(C=C1)C(=O)CC2CCCN2)OC	Alkyl-phenylketones	155.088705
Ruspolinone|C10169	272.1257936	-1	[M+Na]+	TYXKSMFICLVQCO-UHFFFAOYSA-N	C14H19NO3	COC1=C(C=C(C=C1)C(=O)CC2CCCN2)OC	Alkyl-phenylketones	163.7010174
Ruspolinone|C10169	267.1703936	-1	[M+NH4]+	TYXKSMFICLVQCO-UHFFFAOYSA-N	C14H19NO3	COC1=C(C=C(C=C1)C(=O)CC2CCCN2)OC	Alkyl-phenylketones	162.6518815
Santiaguine|C10170	593.3850272	-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	242.3624604
Santiaguine|C10170	575.3744272	-1	[M+H-H2O]+	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	241.4785131
Santiaguine|C10170	615.3670272	-1	[M+Na]+	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	243.3622654
Santiaguine|C10170	610.4116272	-1	[M+NH4]+	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	243.1444564
(-)-Sedamine|C10171	220.1696145	-1	[M+H]+	GOWRYACIDZSIHI-KBPBESRZSA-N	C14H21NO	CN1CCCC[C@H]1C[C@@H](C2=CC=CC=C2)O	Aralkylamines	153.5169727
(-)-Sedamine|C10171	202.1590145	-1	[M+H-H2O]+	GOWRYACIDZSIHI-KBPBESRZSA-N	C14H21NO	CN1CCCC[C@H]1C[C@@H](C2=CC=CC=C2)O	Aralkylamines	149.3298183
(-)-Sedamine|C10171	242.1516145	-1	[M+Na]+	GOWRYACIDZSIHI-KBPBESRZSA-N	C14H21NO	CN1CCCC[C@H]1C[C@@H](C2=CC=CC=C2)O	Aralkylamines	158.538508
(-)-Sedamine|C10171	237.1962145	-1	[M+NH4]+	GOWRYACIDZSIHI-KBPBESRZSA-N	C14H21NO	CN1CCCC[C@H]1C[C@@H](C2=CC=CC=C2)O	Aralkylamines	157.4151139
Stachydrine|C10172	144.1019288	-1	[M+H]+	CMUNUTVVOOHQPW-LURJTMIESA-N	C7H13NO2	C[N+]1(CCC[C@H]1C(=O)[O-])C	Proline and derivatives	127.1708208
Stachydrine|C10172	126.0913288	-1	[M+H-H2O]+	CMUNUTVVOOHQPW-LURJTMIESA-N	C7H13NO2	C[N+]1(CCC[C@H]1C(=O)[O-])C	Proline and derivatives	122.7700521
Stachydrine|C10172	166.0839288	-1	[M+Na]+	CMUNUTVVOOHQPW-LURJTMIESA-N	C7H13NO2	C[N+]1(CCC[C@H]1C(=O)[O-])C	Proline and derivatives	132.4579422
Stachydrine|C10172	161.1285288	-1	[M+NH4]+	CMUNUTVVOOHQPW-LURJTMIESA-N	C7H13NO2	C[N+]1(CCC[C@H]1C(=O)[O-])C	Proline and derivatives	131.2742202
Swainsonine|C10173	174.1124935	-1	[M+H]+	FXUAIOOAOAVCGD-WCTZXXKLSA-N	C8H15NO3	C1C[C@H]([C@@H]2[C@@H]([C@@H](CN2C1)O)O)O	Indolizidines	139.7088806
Swainsonine|C10173	156.1018935	-1	[M+H-H2O]+	FXUAIOOAOAVCGD-WCTZXXKLSA-N	C8H15NO3	C1C[C@H]([C@@H]2[C@@H]([C@@H](CN2C1)O)O)O	Indolizidines	135.2748086
Swainsonine|C10173	196.0944935	-1	[M+Na]+	FXUAIOOAOAVCGD-WCTZXXKLSA-N	C8H15NO3	C1C[C@H]([C@@H]2[C@@H]([C@@H](CN2C1)O)O)O	Indolizidines	145.0336049
Swainsonine|C10173	191.1390935	-1	[M+NH4]+	FXUAIOOAOAVCGD-WCTZXXKLSA-N	C8H15NO3	C1C[C@H]([C@@H]2[C@@H]([C@@H](CN2C1)O)O)O	Indolizidines	143.8416967
Piperyline|C10174	272.1281435	-1	[M+H]+	GQIJYUMTOUBHSH-IJIVKGSJSA-N	C16H17NO3	C1CCN(C1)C(=O)/C=C/C=C/C2=CC3=C(C=C2)OCO3	Benzodioxoles	164.3837415
Piperyline|C10174	254.1175435	-1	[M+H-H2O]+	GQIJYUMTOUBHSH-IJIVKGSJSA-N	C16H17NO3	C1CCN(C1)C(=O)/C=C/C=C/C2=CC3=C(C=C2)OCO3	Benzodioxoles	160.6354912
Piperyline|C10174	294.1101435	-1	[M+Na]+	GQIJYUMTOUBHSH-IJIVKGSJSA-N	C16H17NO3	C1CCN(C1)C(=O)/C=C/C=C/C2=CC3=C(C=C2)OCO3	Benzodioxoles	168.8669607
Piperyline|C10174	289.1547435	-1	[M+NH4]+	GQIJYUMTOUBHSH-IJIVKGSJSA-N	C16H17NO3	C1CCN(C1)C(=O)/C=C/C=C/C2=CC3=C(C=C2)OCO3	Benzodioxoles	167.8651595
Quercetin 3-(2G-xylosylrutinoside)|C10175	743.2029439	-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	250.714676
Quercetin 3-(2G-xylosylrutinoside)|C10175	725.1923439	-1	[M+H-H2O]+	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	250.2691696
Quercetin 3-(2G-xylosylrutinoside)|C10175	765.1849439	-1	[M+Na]+	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	251.1802572
Quercetin 3-(2G-xylosylrutinoside)|C10175	760.2295439	-1	[M+NH4]+	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	251.0827754
Rhamnetin|C10176	317.0656028	-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	171.9260823
Rhamnetin|C10176	299.0550028	-1	[M+H-H2O]+	JGUZGNYPMHHYRK-UHFFFAOYSA-N	C16H12O7	COC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O	Flavonols	168.3423882
Rhamnetin|C10176	339.0476028	-1	[M+Na]+	JGUZGNYPMHHYRK-UHFFFAOYSA-N	C16H12O7	COC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O	Flavonols	176.20618
Rhamnetin|C10176	334.0922028	-1	[M+NH4]+	JGUZGNYPMHHYRK-UHFFFAOYSA-N	C16H12O7	COC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O	Flavonols	175.2503804
Robinetin|C10177	303.0499527	-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	167.9270953
Robinetin|C10177	285.0393527	-1	[M+H-H2O]+	SOEDEYVDCDYMMH-UHFFFAOYSA-N	C15H10O7	C1=CC2=C(C=C1O)OC(=C(C2=O)O)C3=CC(=C(C(=C3)O)O)O	Flavonols	164.2243757
Robinetin|C10177	325.0319527	-1	[M+Na]+	SOEDEYVDCDYMMH-UHFFFAOYSA-N	C15H10O7	C1=CC2=C(C=C1O)OC(=C(C2=O)O)C3=CC(=C(C(=C3)O)O)O	Flavonols	172.3527732
Robinetin|C10177	320.0765527	-1	[M+NH4]+	SOEDEYVDCDYMMH-UHFFFAOYSA-N	C15H10O7	C1=CC2=C(C=C1O)OC(=C(C2=O)O)C3=CC(=C(C(=C3)O)O)O	Flavonols	171.3641294
Robinin|C10178	741.2236794	-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	252.0835081
Robinin|C10178	723.2130794	-1	[M+H-H2O]+	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	251.7324308
Robinin|C10178	763.2056794	-1	[M+Na]+	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	252.4355617
Robinin|C10178	758.2502794	-1	[M+NH4]+	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	252.3635058
Robustaflavone|C10179	539.0972969	-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	233.7713509
Robustaflavone|C10179	521.0866969	-1	[M+H-H2O]+	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	231.6587306
Robustaflavone|C10179	561.0792969	-1	[M+Na]+	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	236.2590087
Robustaflavone|C10179	556.1238969	-1	[M+NH4]+	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	235.7069459
Santin|C10180	345.096903	-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	180.2742876
Santin|C10180	327.086303	-1	[M+H-H2O]+	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	176.942351
Santin|C10180	367.078903	-1	[M+Na]+	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	184.2470999
Santin|C10180	362.123503	-1	[M+NH4]+	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	183.3605658
Sciadopitysin|C10182	581.1442472	-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	243.0064269
Sciadopitysin|C10182	563.1336472	-1	[M+H-H2O]+	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	241.0890934
Sciadopitysin|C10182	603.1262472	-1	[M+Na]+	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	245.259475
Sciadopitysin|C10182	598.1708472	-1	[M+NH4]+	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	244.7599352
Scullcapflavone II|C10183	375.1074677	-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	186.3726552
Scullcapflavone II|C10183	357.0968677	-1	[M+H-H2O]+	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	183.2554559
Scullcapflavone II|C10183	397.0894677	-1	[M+Na]+	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	190.0829588
Scullcapflavone II|C10183	392.1340677	-1	[M+NH4]+	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	189.2556359
Scutellarein|C10184	287.0550381	-1	[M+H]+	JVXZRQGOGOXCEC-UHFFFAOYSA-N	C15H10O6	C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O)O)O)O	Flavones	164.8805796
Scutellarein|C10184	269.0444381	-1	[M+H-H2O]+	JVXZRQGOGOXCEC-UHFFFAOYSA-N	C15H10O6	C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O)O)O)O	Flavones	161.0722052
Scutellarein|C10184	309.0370381	-1	[M+Na]+	JVXZRQGOGOXCEC-UHFFFAOYSA-N	C15H10O6	C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O)O)O)O	Flavones	169.4358231
Scutellarein|C10184	304.0816381	-1	[M+NH4]+	JVXZRQGOGOXCEC-UHFFFAOYSA-N	C15H10O6	C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O)O)O)O	Flavones	168.4179158
Sexangularetin|C10185	317.0656028	-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	171.615388
Sexangularetin|C10185	299.0550028	-1	[M+H-H2O]+	AZFYHRHUTXBGJS-UHFFFAOYSA-N	C16H12O7	COC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)O	Flavonols	168.0162211
Sexangularetin|C10185	339.0476028	-1	[M+Na]+	AZFYHRHUTXBGJS-UHFFFAOYSA-N	C16H12O7	COC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)O	Flavonols	175.9143436
Sexangularetin|C10185	334.0922028	-1	[M+NH4]+	AZFYHRHUTXBGJS-UHFFFAOYSA-N	C16H12O7	COC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)O	Flavonols	174.9542958
Sinensetin|C10186	373.1282031	-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	187.7208832
Sinensetin|C10186	355.1176031	-1	[M+H-H2O]+	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	184.607193
Sinensetin|C10186	395.1102031	-1	[M+Na]+	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	191.4279363
Sinensetin|C10186	390.1548031	-1	[M+NH4]+	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	190.601247
Swertiajaponin|C10187	463.1235117	-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	210.2744026
Swertiajaponin|C10187	445.1129117	-1	[M+H-H2O]+	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	207.8149097
Swertiajaponin|C10187	485.1055117	-1	[M+Na]+	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	213.1830591
Swertiajaponin|C10187	480.1501117	-1	[M+NH4]+	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	212.5363282
Tamarixetin|C10188	317.0656028	-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	171.976192
Tamarixetin|C10188	299.0550028	-1	[M+H-H2O]+	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	168.3938828
Tamarixetin|C10188	339.0476028	-1	[M+Na]+	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	176.2546061
Tamarixetin|C10188	334.0922028	-1	[M+NH4]+	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	175.2991854
Tambulin|C10189	345.096903	-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	179.8470462
Tambulin|C10189	327.086303	-1	[M+H-H2O]+	KAPZSMYEZDLAFB-UHFFFAOYSA-N	C18H16O7	COC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)OC)OC)O	Flavonols	176.4941842
Tambulin|C10189	367.078903	-1	[M+Na]+	KAPZSMYEZDLAFB-UHFFFAOYSA-N	C18H16O7	COC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)OC)OC)O	Flavonols	183.8453509
Tambulin|C10189	362.123503	-1	[M+NH4]+	KAPZSMYEZDLAFB-UHFFFAOYSA-N	C18H16O7	COC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)OC)OC)O	Flavonols	182.9530749
Tangeretin|C10190	373.1282031	-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	187.6678976
Tangeretin|C10190	355.1176031	-1	[M+H-H2O]+	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	184.564849
Tangeretin|C10190	395.1102031	-1	[M+Na]+	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	191.3617352
Tangeretin|C10190	390.1548031	-1	[M+NH4]+	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	190.5380468
Thymonin|C10191	361.0918176	-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	182.6591082
Thymonin|C10191	343.0812176	-1	[M+H-H2O]+	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	179.4253465
Thymonin|C10191	383.0738176	-1	[M+Na]+	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	186.5115848
Thymonin|C10191	378.1184176	-1	[M+NH4]+	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	185.652224
Tricetin|C10192	303.0499527	-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	167.9173629
Tricetin|C10192	285.0393527	-1	[M+H-H2O]+	ARSRJFRKVXALTF-UHFFFAOYSA-N	C15H10O7	C1=C(C=C(C(=C1O)O)O)C2=CC(=O)C3=C(C=C(C=C3O2)O)O	Flavones	164.2172783
Tricetin|C10192	325.0319527	-1	[M+Na]+	ARSRJFRKVXALTF-UHFFFAOYSA-N	C15H10O7	C1=C(C=C(C(=C1O)O)O)C2=CC(=O)C3=C(C=C(C=C3O2)O)O	Flavones	172.3398442
Tricetin|C10192	320.0765527	-1	[M+NH4]+	ARSRJFRKVXALTF-UHFFFAOYSA-N	C15H10O7	C1=C(C=C(C(=C1O)O)O)C2=CC(=O)C3=C(C=C(C=C3O2)O)O	Flavones	171.351919
Tricin|C10193	331.0812529	-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	175.3025269
Tricin|C10193	313.0706529	-1	[M+H-H2O]+	HRGUSFBJBOKSML-UHFFFAOYSA-N	C17H14O7	COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O)O	3'-O-methylated flavonoids	171.8084378
Tricin|C10193	353.0632529	-1	[M+Na]+	HRGUSFBJBOKSML-UHFFFAOYSA-N	C17H14O7	COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O)O	3'-O-methylated flavonoids	179.4731395
Tricin|C10193	348.1078529	-1	[M+NH4]+	HRGUSFBJBOKSML-UHFFFAOYSA-N	C17H14O7	COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O)O	3'-O-methylated flavonoids	178.5420299
Velloquercetin|C10194	369.096903	-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	188.2399037
Velloquercetin|C10194	351.086303	-1	[M+H-H2O]+	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	185.0895138
Velloquercetin|C10194	391.078903	-1	[M+Na]+	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	191.9912108
Velloquercetin|C10194	386.123503	-1	[M+NH4]+	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	191.1545982
Vicenin-2|C10195	595.1657705	-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	233.4860909
Vicenin-2|C10195	577.1551705	-1	[M+H-H2O]+	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	232.0443452
Vicenin-2|C10195	617.1477705	-1	[M+Na]+	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	235.1578887
Vicenin-2|C10195	612.1923705	-1	[M+NH4]+	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	234.789446
Violanthin|C10196	579.1708559	-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	231.6942433
Violanthin|C10196	561.1602559	-1	[M+H-H2O]+	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	230.1576734
Violanthin|C10196	601.1528559	-1	[M+Na]+	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	233.4813917
Violanthin|C10196	596.1974559	-1	[M+NH4]+	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	233.0869849
Wogonin|C10197	285.0757736	-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	164.0770419
Wogonin|C10197	267.0651736	-1	[M+H-H2O]+	XLTFNNCXVBYBSX-UHFFFAOYSA-N	C16H12O5	COC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=CC=C3)O)O	8-O-methylated flavonoids	160.1940136
Wogonin|C10197	307.0577736	-1	[M+Na]+	XLTFNNCXVBYBSX-UHFFFAOYSA-N	C16H12O5	COC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=CC=C3)O)O	8-O-methylated flavonoids	168.7236591
Wogonin|C10197	302.1023736	-1	[M+NH4]+	XLTFNNCXVBYBSX-UHFFFAOYSA-N	C16H12O5	COC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=CC=C3)O)O	8-O-methylated flavonoids	167.68513
(-)-Acanthocarpan|C10198	329.0656028	-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	175.2914945
(-)-Acanthocarpan|C10198	311.0550028	-1	[M+H-H2O]+	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	171.8773442
(-)-Acanthocarpan|C10198	351.0476028	-1	[M+Na]+	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	179.3653271
(-)-Acanthocarpan|C10198	346.0922028	-1	[M+NH4]+	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	178.4559581
Afrormosin|C10199	299.0914237	-1	[M+H]+	KJGPBYUQZLUKLL-UHFFFAOYSA-N	C17H14O5	COC1=CC=C(C=C1)C2=COC3=CC(=C(C=C3C2=O)OC)O	4'-O-methylisoflavones	168.9112254
Afrormosin|C10199	281.0808237	-1	[M+H-H2O]+	KJGPBYUQZLUKLL-UHFFFAOYSA-N	C17H14O5	COC1=CC=C(C=C1)C2=COC3=CC(=C(C=C3C2=O)OC)O	4'-O-methylisoflavones	165.2277171
Afrormosin|C10199	321.0734237	-1	[M+Na]+	KJGPBYUQZLUKLL-UHFFFAOYSA-N	C17H14O5	COC1=CC=C(C=C1)C2=COC3=CC(=C(C=C3C2=O)OC)O	4'-O-methylisoflavones	173.3141115
Afrormosin|C10199	316.1180237	-1	[M+NH4]+	KJGPBYUQZLUKLL-UHFFFAOYSA-N	C17H14O5	COC1=CC=C(C=C1)C2=COC3=CC(=C(C=C3C2=O)OC)O	4'-O-methylisoflavones	172.3305423
Anhydroglycinol|C10200	255.0652089	-1	[M+H]+	WYIDBNAGSMCMET-UHFFFAOYSA-N	C15H10O4	C1C2=C(C3=C(O1)C=C(C=C3)O)OC4=C2C=CC(=C4)O	Pterocarpans	157.6137776
Anhydroglycinol|C10200	237.0546089	-1	[M+H-H2O]+	WYIDBNAGSMCMET-UHFFFAOYSA-N	C15H10O4	C1C2=C(C3=C(O1)C=C(C=C3)O)OC4=C2C=CC(=C4)O	Pterocarpans	153.5992908
Anhydroglycinol|C10200	277.0472089	-1	[M+Na]+	WYIDBNAGSMCMET-UHFFFAOYSA-N	C15H10O4	C1C2=C(C3=C(O1)C=C(C=C3)O)OC4=C2C=CC(=C4)O	Pterocarpans	162.4222728
Anhydroglycinol|C10200	272.0918089	-1	[M+NH4]+	WYIDBNAGSMCMET-UHFFFAOYSA-N	C15H10O4	C1C2=C(C3=C(O1)C=C(C=C3)O)OC4=C2C=CC(=C4)O	Pterocarpans	161.3471192
Betavulgarin|C10201	313.0706882	-1	[M+H]+	NDVRQFZUJRMKKP-UHFFFAOYSA-N	C17H12O6	COC1=C2C(=CC3=C1OCO3)OC=C(C2=O)C4=CC=CC=C4O	Isoflavones	170.6202717
Betavulgarin|C10201	295.0600882	-1	[M+H-H2O]+	NDVRQFZUJRMKKP-UHFFFAOYSA-N	C17H12O6	COC1=C2C(=CC3=C1OCO3)OC=C(C2=O)C4=CC=CC=C4O	Isoflavones	166.9865459
Betavulgarin|C10201	335.0526882	-1	[M+Na]+	NDVRQFZUJRMKKP-UHFFFAOYSA-N	C17H12O6	COC1=C2C(=CC3=C1OCO3)OC=C(C2=O)C4=CC=CC=C4O	Isoflavones	174.9617914
Betavulgarin|C10201	330.0972882	-1	[M+NH4]+	NDVRQFZUJRMKKP-UHFFFAOYSA-N	C17H12O6	COC1=C2C(=CC3=C1OCO3)OC=C(C2=O)C4=CC=CC=C4O	Isoflavones	173.9921124
Bowdichione|C10202	299.0550381	-1	[M+H]+	GCAIEHBYLQNGAF-UHFFFAOYSA-N	C16H10O6	COC1=CC(=O)C(=CC1=O)C2=COC3=C(C2=O)C=CC(=C3)O	Chromones	167.7594029
Bowdichione|C10202	281.0444381	-1	[M+H-H2O]+	GCAIEHBYLQNGAF-UHFFFAOYSA-N	C16H10O6	COC1=CC(=O)C(=CC1=O)C2=COC3=C(C2=O)C=CC(=C3)O	Chromones	164.1267287
Bowdichione|C10202	321.0370381	-1	[M+Na]+	GCAIEHBYLQNGAF-UHFFFAOYSA-N	C16H10O6	COC1=CC(=O)C(=CC1=O)C2=COC3=C(C2=O)C=CC(=C3)O	Chromones	172.099983
Bowdichione|C10202	316.0816381	-1	[M+NH4]+	GCAIEHBYLQNGAF-UHFFFAOYSA-N	C16H10O6	COC1=CC(=O)C(=CC1=O)C2=COC3=C(C2=O)C=CC(=C3)O	Chromones	171.1304839
Cajanin|C10203	301.0706882	-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	168.5688645
Cajanin|C10203	283.0600882	-1	[M+H-H2O]+	ALFNTRJPGFNJQV-UHFFFAOYSA-N	C16H12O6	COC1=CC(=C2C(=C1)OC=C(C2=O)C3=C(C=C(C=C3)O)O)O	7-O-methylisoflavones	164.9264043
Cajanin|C10203	323.0526882	-1	[M+Na]+	ALFNTRJPGFNJQV-UHFFFAOYSA-N	C16H12O6	COC1=CC(=C2C(=C1)OC=C(C2=O)C3=C(C=C(C=C3)O)O)O	7-O-methylisoflavones	172.9211871
Cajanin|C10203	318.0972882	-1	[M+NH4]+	ALFNTRJPGFNJQV-UHFFFAOYSA-N	C16H12O6	COC1=CC(=C2C(=C1)OC=C(C2=O)C3=C(C=C(C=C3)O)O)O	7-O-methylisoflavones	171.9490602
Cajanol|C10204	317.1019884	-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	173.7429818
Cajanol|C10204	299.0913884	-1	[M+H-H2O]+	RYYWWFXWFMYKJM-UHFFFAOYSA-N	C17H16O6	COC1=CC(=C2C(=C1)OCC(C2=O)C3=C(C=C(C=C3)O)OC)O	7-O-methylated isoflavonoids	170.2623426
Cajanol|C10204	339.0839884	-1	[M+Na]+	RYYWWFXWFMYKJM-UHFFFAOYSA-N	C17H16O6	COC1=CC(=C2C(=C1)OCC(C2=O)C3=C(C=C(C=C3)O)OC)O	7-O-methylated isoflavonoids	177.8978114
Cajanol|C10204	334.1285884	-1	[M+NH4]+	RYYWWFXWFMYKJM-UHFFFAOYSA-N	C17H16O6	COC1=CC(=C2C(=C1)OCC(C2=O)C3=C(C=C(C=C3)O)OC)O	7-O-methylated isoflavonoids	176.9701998
Coumestrol|C10205	269.0444734	-1	[M+H]+	ZZIALNLLNHEQPJ-UHFFFAOYSA-N	C15H8O5	C1=CC2=C(C=C1O)OC3=C2C(=O)OC4=C3C=CC(=C4)O	Coumestans	159.5569416
Coumestrol|C10205	251.0338734	-1	[M+H-H2O]+	ZZIALNLLNHEQPJ-UHFFFAOYSA-N	C15H8O5	C1=CC2=C(C=C1O)OC3=C2C(=O)OC4=C3C=CC(=C4)O	Coumestans	155.6239184
Coumestrol|C10205	291.0264734	-1	[M+Na]+	ZZIALNLLNHEQPJ-UHFFFAOYSA-N	C15H8O5	C1=CC2=C(C=C1O)OC3=C2C(=O)OC4=C3C=CC(=C4)O	Coumestans	164.2652662
Coumestrol|C10205	286.0710734	-1	[M+NH4]+	ZZIALNLLNHEQPJ-UHFFFAOYSA-N	C15H8O5	C1=CC2=C(C=C1O)OC3=C2C(=O)OC4=C3C=CC(=C4)O	Coumestans	163.2127628
Cristacarpin|C10206	355.154024	-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	186.4983773
Cristacarpin|C10206	337.143424	-1	[M+H-H2O]+	ZHPYEBFYLDGZKF-LEWJYISDSA-N	C21H22O5	CC(=CCC1=C(C=CC2=C1O[C@@H]3[C@]2(COC4=C3C=CC(=C4)O)O)OC)C	Pterocarpans	183.3601796
Cristacarpin|C10206	377.136024	-1	[M+Na]+	ZHPYEBFYLDGZKF-LEWJYISDSA-N	C21H22O5	CC(=CCC1=C(C=CC2=C1O[C@@H]3[C@]2(COC4=C3C=CC(=C4)O)O)OC)C	Pterocarpans	190.2366259
Cristacarpin|C10206	372.180624	-1	[M+NH4]+	ZHPYEBFYLDGZKF-LEWJYISDSA-N	C21H22O5	CC(=CCC1=C(C=CC2=C1O[C@@H]3[C@]2(COC4=C3C=CC(=C4)O)O)OC)C	Pterocarpans	189.4027828
Cyclokievitone|C10207	355.1176384	-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	185.3085586
Cyclokievitone|C10207	337.1070384	-1	[M+H-H2O]+	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	182.0848573
Cyclokievitone|C10207	377.0996384	-1	[M+Na]+	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	189.1500835
Cyclokievitone|C10207	372.1442384	-1	[M+NH4]+	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	188.2930644
Daidzein|C10208	255.0652089	-1	[M+H]+	ZQSIJRDFPHDXIC-UHFFFAOYSA-N	C15H10O4	C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O	Isoflavones	157.3888718
Daidzein|C10208	237.0546089	-1	[M+H-H2O]+	ZQSIJRDFPHDXIC-UHFFFAOYSA-N	C15H10O4	C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O	Isoflavones	153.3645965
Daidzein|C10208	277.0472089	-1	[M+Na]+	ZQSIJRDFPHDXIC-UHFFFAOYSA-N	C15H10O4	C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O	Isoflavones	162.209043
Daidzein|C10208	272.0918089	-1	[M+NH4]+	ZQSIJRDFPHDXIC-UHFFFAOYSA-N	C15H10O4	C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O	Isoflavones	161.1312835
Afzelechin-(4alpha->8)-afzelechin|C10209	547.1598972	-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	232.5769191
Afzelechin-(4alpha->8)-afzelechin|C10209	529.1492972	-1	[M+H-H2O]+	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	230.7638637
Afzelechin-(4alpha->8)-afzelechin|C10209	569.1418972	-1	[M+Na]+	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	234.7001146
Afzelechin-(4alpha->8)-afzelechin|C10209	564.1864972	-1	[M+NH4]+	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	234.230095
Alnusiin|C10211	935.0785312	-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	267.9126843
Alnusiin|C10211	917.0679312	-1	[M+H-H2O]+	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	268.3084286
Alnusiin|C10211	957.0605312	-1	[M+Na]+	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	267.3650571
Alnusiin|C10211	952.1051312	-1	[M+NH4]+	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	267.4946624
Casuarictin|C10212	937.0941812	-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	271.2318051
Casuarictin|C10212	919.0835812	-1	[M+H-H2O]+	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	271.6238034
Casuarictin|C10212	959.0761812	-1	[M+Na]+	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	270.688563
Casuarictin|C10212	954.1207812	-1	[M+NH4]+	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	270.8171978
Casuarinin|C10213	937.0941812	-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	274.8765368
Casuarinin|C10213	919.0835812	-1	[M+H-H2O]+	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	275.1100701
Casuarinin|C10213	959.0761812	-1	[M+Na]+	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	274.5257478
Casuarinin|C10213	954.1207812	-1	[M+NH4]+	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	274.6110923
Chebulagic acid|C10214	955.1047459	-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	270.5426164
Chebulagic acid|C10214	937.0941459	-1	[M+H-H2O]+	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	271.0290323
Chebulagic acid|C10214	977.0867459	-1	[M+Na]+	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	269.8867187
Chebulagic acid|C10214	972.1313459	-1	[M+NH4]+	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	270.0405
Chebulinic acid|C10215	957.120396	-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	273.509181
Chebulinic acid|C10215	939.109796	-1	[M+H-H2O]+	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	273.9809833
Chebulinic acid|C10215	979.102396	-1	[M+Na]+	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	272.8707253
Chebulinic acid|C10215	974.146996	-1	[M+NH4]+	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	273.0206126
Daidzin|C10216	417.1180324	-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	197.4329563
Daidzin|C10216	399.1074324	-1	[M+H-H2O]+	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	194.875308
Daidzin|C10216	439.1000324	-1	[M+Na]+	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	200.4605905
Daidzin|C10216	434.1446324	-1	[M+NH4]+	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	199.7871226
Cinchonain 1a|C10217	453.1180324	-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	209.0463501
Cinchonain 1a|C10217	435.1074324	-1	[M+H-H2O]+	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	206.569372
Cinchonain 1a|C10217	475.1000324	-1	[M+Na]+	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	211.976401
Cinchonain 1a|C10217	470.1446324	-1	[M+NH4]+	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	211.3248433
Corilagin|C10219	635.087914	-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	230.2205345
Corilagin|C10219	617.077314	-1	[M+H-H2O]+	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	229.1555604
Corilagin|C10219	657.069914	-1	[M+Na]+	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	231.4329742
Corilagin|C10219	652.114514	-1	[M+NH4]+	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	231.1680276
3,5-Di-O-galloyl-4-O-digalloylquinic acid|C10220	801.1145228	-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	252.6904766
3,5-Di-O-galloyl-4-O-digalloylquinic acid|C10220	783.1039228	-1	[M+H-H2O]+	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	252.6777533
3,5-Di-O-galloyl-4-O-digalloylquinic acid|C10220	823.0965228	-1	[M+Na]+	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	252.6315358
3,5-Di-O-galloyl-4-O-digalloylquinic acid|C10220	818.1411228	-1	[M+NH4]+	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	252.6519324
Epicatechin-(4beta->8)-ent-epicatechin|C10221	579.1497265	-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	236.3025228
Epicatechin-(4beta->8)-ent-epicatechin|C10221	561.1391265	-1	[M+H-H2O]+	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	234.6787988
Epicatechin-(4beta->8)-ent-epicatechin|C10221	601.1317265	-1	[M+Na]+	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	238.1955861
Epicatechin-(4beta->8)-ent-epicatechin|C10221	596.1763265	-1	[M+NH4]+	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	237.7773487
Epigallocatechin-(4beta->8)-epicatechin-3-O-gallate ester|C10223	747.1555997	-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	262.2669475
Epigallocatechin-(4beta->8)-epicatechin-3-O-gallate ester|C10223	729.1449997	-1	[M+H-H2O]+	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	261.6271747
Epigallocatechin-(4beta->8)-epicatechin-3-O-gallate ester|C10223	769.1375997	-1	[M+Na]+	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	262.968973
Epigallocatechin-(4beta->8)-epicatechin-3-O-gallate ester|C10223	764.1821997	-1	[M+NH4]+	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	262.8182567
Eugeniin|C10224	939.1098313	-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	273.9984807
Eugeniin|C10224	921.0992313	-1	[M+H-H2O]+	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	274.3753178
Eugeniin|C10224	961.0918313	-1	[M+Na]+	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	273.4733688
Eugeniin|C10224	956.1364313	-1	[M+NH4]+	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	273.5979525
ent-Fisetinidol-(4beta->8)-catechin-(6->4beta)-ent-fisetinidol|C10225	835.2232854	-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	278.0380282
ent-Fisetinidol-(4beta->8)-catechin-(6->4beta)-ent-fisetinidol|C10225	817.2126854	-1	[M+H-H2O]+	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	277.906102
ent-Fisetinidol-(4beta->8)-catechin-(6->4beta)-ent-fisetinidol|C10225	857.2052854	-1	[M+Na]+	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	278.1297705
ent-Fisetinidol-(4beta->8)-catechin-(6->4beta)-ent-fisetinidol|C10225	852.2498854	-1	[M+NH4]+	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	278.1157034
Fucofuroeckol B|C10226	479.0609114	-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	207.3165919
Fucofuroeckol B|C10226	461.0503114	-1	[M+H-H2O]+	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	205.1396401
Fucofuroeckol B|C10226	501.0429114	-1	[M+Na]+	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	209.8799281
Fucofuroeckol B|C10226	496.0875114	-1	[M+NH4]+	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	209.3110823
Gallocatechin-(4alpha->8)-epigallocatechin|C10227	611.1395557	-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	239.7717442
Gallocatechin-(4alpha->8)-epigallocatechin|C10227	593.1289557	-1	[M+H-H2O]+	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	238.3310487
Gallocatechin-(4alpha->8)-epigallocatechin|C10227	633.1215557	-1	[M+Na]+	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	241.4425694
Gallocatechin-(4alpha->8)-epigallocatechin|C10227	628.1661557	-1	[M+NH4]+	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	241.0743155
Gambiriin C|C10228	563.1548119	-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	234.4715483
Gambiriin C|C10228	545.1442119	-1	[M+H-H2O]+	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	232.7540111
Gambiriin C|C10228	585.1368119	-1	[M+Na]+	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	236.478611
Gambiriin C|C10228	580.1814119	-1	[M+NH4]+	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	236.0347255
Geraniin|C10230	953.0890959	-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	267.7500871
Geraniin|C10230	935.0784959	-1	[M+H-H2O]+	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	268.2414144
Geraniin|C10230	975.0710959	-1	[M+Na]+	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	267.0882996
Geraniin|C10230	970.1156959	-1	[M+NH4]+	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	267.2433985
Guibourtinidol-(4alpha->6)-catechin|C10231	547.1598972	-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	232.8141386
Guibourtinidol-(4alpha->6)-catechin|C10231	529.1492972	-1	[M+H-H2O]+	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	231.0384751
Guibourtinidol-(4alpha->6)-catechin|C10231	569.1418972	-1	[M+Na]+	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	234.8919642
Guibourtinidol-(4alpha->6)-catechin|C10231	564.1864972	-1	[M+NH4]+	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	234.432146
Isoterchebin|C10232	955.1047459	-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	270.3479795
Isoterchebin|C10232	937.0941459	-1	[M+H-H2O]+	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	270.8269287
Isoterchebin|C10232	977.0867459	-1	[M+Na]+	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	269.7009305
Isoterchebin|C10232	972.1313459	-1	[M+NH4]+	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	269.8527425
Kandelin A-1|C10233	741.1814206	-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	265.0360964
Kandelin A-1|C10233	723.1708206	-1	[M+H-H2O]+	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	264.359877
Kandelin A-1|C10233	763.1634206	-1	[M+Na]+	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	265.7837938
Kandelin A-1|C10233	758.2080206	-1	[M+NH4]+	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	265.6226691
Mahuannin D|C10234	529.1493325	-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	229.8172315
Mahuannin D|C10234	511.1387325	-1	[M+H-H2O]+	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	227.9086261
Mahuannin D|C10234	551.1313325	-1	[M+Na]+	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	232.0569282
Mahuannin D|C10234	546.1759325	-1	[M+NH4]+	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	231.5606601
Mallotusinic acid|C10235	1121.094969	-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	286.071959
Mallotusinic acid|C10235	1103.084369	-1	[M+H-H2O]+	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	287.0526512
Mallotusinic acid|C10235	1143.076969	-1	[M+Na]+	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	284.8279738
Mallotusinic acid|C10235	1138.121569	-1	[M+NH4]+	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	285.1128627
Pedunculagin|C10236	785.0832226	-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	250.7216091
Pedunculagin|C10236	767.0726226	-1	[M+H-H2O]+	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	250.4807551
Pedunculagin|C10236	807.0652226	-1	[M+Na]+	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	250.9384542
Pedunculagin|C10236	802.1098226	-1	[M+NH4]+	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	250.8969391
Proanthocyanidin A2|C10237	577.1340764	-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	235.1734855
Proanthocyanidin A2|C10237	559.1234764	-1	[M+H-H2O]+	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	233.5465345
Proanthocyanidin A2|C10237	599.1160764	-1	[M+Na]+	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	237.0705638
Proanthocyanidin A2|C10237	594.1606764	-1	[M+NH4]+	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	236.6514141
Robinetinidol-(4alpha->8)-catechin-(6->4alpha)-robinetinidol|C10239	867.2131147	-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	280.0039562
Robinetinidol-(4alpha->8)-catechin-(6->4alpha)-robinetinidol|C10239	849.2025147	-1	[M+H-H2O]+	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	279.9905046
Robinetinidol-(4alpha->8)-catechin-(6->4alpha)-robinetinidol|C10239	889.1951147	-1	[M+Na]+	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	279.9531283
Robinetinidol-(4alpha->8)-catechin-(6->4alpha)-robinetinidol|C10239	884.2397147	-1	[M+NH4]+	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	279.9710031
Tellimagrandin I|C10241	787.0988727	-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	253.2353411
Tellimagrandin I|C10241	769.0882727	-1	[M+H-H2O]+	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	252.9763097
Tellimagrandin I|C10241	809.0808727	-1	[M+Na]+	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	253.4739852
Tellimagrandin I|C10241	804.1254727	-1	[M+NH4]+	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	253.4275932
Terminalin|C10242	603.0041843	-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	226.3829276
Terminalin|C10242	584.9935843	-1	[M+H-H2O]+	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	224.7697084
Terminalin|C10242	624.9861843	-1	[M+Na]+	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	228.2615957
Terminalin|C10242	620.0307843	-1	[M+NH4]+	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	227.8467522
1,2,3,4-Tetragalloyl-alpha-D-glucose|C10243	789.1145228	-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	254.4660959
1,2,3,4-Tetragalloyl-alpha-D-glucose|C10243	771.1039228	-1	[M+H-H2O]+	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	254.2698931
1,2,3,4-Tetragalloyl-alpha-D-glucose|C10243	811.0965228	-1	[M+Na]+	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	254.628297
1,2,3,4-Tetragalloyl-alpha-D-glucose|C10243	806.1411228	-1	[M+NH4]+	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	254.5991134
Agrostophyllin|C10244	283.096509	-1	[M+H]+	JUXGBQIIXCBKIW-UHFFFAOYSA-N	C17H14O4	COC1=CC2=C3C(=C1)C=CC4=CC(=C(C(=C43)CO2)OC)O	Phenanthrols	164.5537862
Agrostophyllin|C10244	265.085909	-1	[M+H-H2O]+	JUXGBQIIXCBKIW-UHFFFAOYSA-N	C17H14O4	COC1=CC2=C3C(=C1)C=CC4=CC(=C(C(=C43)CO2)OC)O	Phenanthrols	160.8854819
Agrostophyllin|C10244	305.078509	-1	[M+Na]+	JUXGBQIIXCBKIW-UHFFFAOYSA-N	C17H14O4	COC1=CC2=C3C(=C1)C=CC4=CC(=C(C(=C43)CO2)OC)O	Phenanthrols	168.9389227
Agrostophyllin|C10244	300.123109	-1	[M+NH4]+	JUXGBQIIXCBKIW-UHFFFAOYSA-N	C17H14O4	COC1=CC2=C3C(=C1)C=CC4=CC(=C(C(=C43)CO2)OC)O	Phenanthrols	167.9592784
Astringin|C10245	407.1336825	-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	196.7229737
Astringin|C10245	389.1230825	-1	[M+H-H2O]+	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	194.0903052
Astringin|C10245	429.1156825	-1	[M+Na]+	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	199.8419029
Astringin|C10245	424.1602825	-1	[M+NH4]+	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	199.1478822
Batatasin I|C10246	285.1121591	-1	[M+H]+	KGYHMWVRKYFQQR-UHFFFAOYSA-N	C17H16O4	COC1=CC(=C2C(=C1)C=CC3=CC(=C(C=C32)O)OC)OC	Phenanthrols	166.1140991
Batatasin I|C10246	267.1015591	-1	[M+H-H2O]+	KGYHMWVRKYFQQR-UHFFFAOYSA-N	C17H16O4	COC1=CC(=C2C(=C1)C=CC3=CC(=C(C=C32)O)OC)OC	Phenanthrols	162.4657399
Batatasin I|C10246	307.0941591	-1	[M+Na]+	KGYHMWVRKYFQQR-UHFFFAOYSA-N	C17H16O4	COC1=CC(=C2C(=C1)C=CC3=CC(=C(C=C32)O)OC)OC	Phenanthrols	170.4750509
Batatasin I|C10246	302.1387591	-1	[M+NH4]+	KGYHMWVRKYFQQR-UHFFFAOYSA-N	C17H16O4	COC1=CC(=C2C(=C1)C=CC3=CC(=C(C=C32)O)OC)OC	Phenanthrols	169.5008427
Batatasin IV|C10247	245.1172445	-1	[M+H]+	IUMFLNFLJUUODE-UHFFFAOYSA-N	C15H16O3	COC1=CC(=CC(=C1)O)CCC2=CC=CC=C2O	Stilbenes	156.6817806
Batatasin IV|C10247	227.1066445	-1	[M+H-H2O]+	IUMFLNFLJUUODE-UHFFFAOYSA-N	C15H16O3	COC1=CC(=CC(=C1)O)CCC2=CC=CC=C2O	Stilbenes	152.6277166
Batatasin IV|C10247	267.0992445	-1	[M+Na]+	IUMFLNFLJUUODE-UHFFFAOYSA-N	C15H16O3	COC1=CC(=CC(=C1)O)CCC2=CC=CC=C2O	Stilbenes	161.5388559
Batatasin IV|C10247	262.1438445	-1	[M+NH4]+	IUMFLNFLJUUODE-UHFFFAOYSA-N	C15H16O3	COC1=CC(=CC(=C1)O)CCC2=CC=CC=C2O	Stilbenes	160.4527258
Blestriarene B|C10248	481.1645887	-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	219.9633365
Blestriarene B|C10248	463.1539887	-1	[M+H-H2O]+	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	217.7262433
Blestriarene B|C10248	503.1465887	-1	[M+Na]+	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	222.6032811
Blestriarene B|C10248	498.1911887	-1	[M+NH4]+	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	222.0168588
Canaliculatol|C10249	681.2119329	-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	259.7007079
Canaliculatol|C10249	663.2013329	-1	[M+H-H2O]+	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	258.8703187
Canaliculatol|C10249	703.1939329	-1	[M+Na]+	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	260.6346364
Canaliculatol|C10249	698.2385329	-1	[M+NH4]+	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	260.4317212
Chlorophorin|C10250	381.2060596	-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	200.5057006
Chlorophorin|C10250	363.1954596	-1	[M+H-H2O]+	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	197.5785537
Chlorophorin|C10250	403.1880596	-1	[M+Na]+	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	203.9891791
Chlorophorin|C10250	398.2326596	-1	[M+NH4]+	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	203.2124923
Coelogin|C10251	301.1070737	-1	[M+H]+	QLYYIQVXUQYKGV-UHFFFAOYSA-N	C17H16O5	COC1=C(C(=C2COC3=C4C2=C1CCC4=CC(=C3)O)O)OC	Phenanthrenes and derivatives	169.3054709
Coelogin|C10251	283.0964737	-1	[M+H-H2O]+	QLYYIQVXUQYKGV-UHFFFAOYSA-N	C17H16O5	COC1=C(C(=C2COC3=C4C2=C1CCC4=CC(=C3)O)O)OC	Phenanthrenes and derivatives	165.8817371
Coelogin|C10251	323.0890737	-1	[M+Na]+	QLYYIQVXUQYKGV-UHFFFAOYSA-N	C17H16O5	COC1=C(C(=C2COC3=C4C2=C1CCC4=CC(=C3)O)O)OC	Phenanthrenes and derivatives	173.3915737
Coelogin|C10251	318.1336737	-1	[M+NH4]+	QLYYIQVXUQYKGV-UHFFFAOYSA-N	C17H16O5	COC1=C(C(=C2COC3=C4C2=C1CCC4=CC(=C3)O)O)OC	Phenanthrenes and derivatives	172.4793857
Copalliferol B|C10252	681.2119329	-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	259.5163765
Copalliferol B|C10252	663.2013329	-1	[M+H-H2O]+	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	258.6615149
Copalliferol B|C10252	703.1939329	-1	[M+Na]+	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	260.4796771
Copalliferol B|C10252	698.2385329	-1	[M+NH4]+	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	260.2701886
Demethylbatatasin IV|C10253	231.1015944	-1	[M+H]+	QNLYZTMYRVYPMN-UHFFFAOYSA-N	C14H14O3	C1=CC=C(C(=C1)CCC2=CC(=CC(=C2)O)O)O	Stilbenes	152.7728447
Demethylbatatasin IV|C10253	213.0909944	-1	[M+H-H2O]+	QNLYZTMYRVYPMN-UHFFFAOYSA-N	C14H14O3	C1=CC=C(C(=C1)CCC2=CC(=CC(=C2)O)O)O	Stilbenes	148.6124358
Demethylbatatasin IV|C10253	253.0835944	-1	[M+Na]+	QNLYZTMYRVYPMN-UHFFFAOYSA-N	C14H14O3	C1=CC=C(C(=C1)CCC2=CC(=CC(=C2)O)O)O	Stilbenes	157.7602925
Demethylbatatasin IV|C10253	248.1281944	-1	[M+NH4]+	QNLYZTMYRVYPMN-UHFFFAOYSA-N	C14H14O3	C1=CC=C(C(=C1)CCC2=CC(=CC(=C2)O)O)O	Stilbenes	156.6447204
Dihydropinosylvin|C10254	215.1066798	-1	[M+H]+	LDBYHULIXFIJAZ-UHFFFAOYSA-N	C14H14O2	C1=CC=C(C=C1)CCC2=CC(=CC(=C2)O)O	Stilbenes	148.6779995
Dihydropinosylvin|C10254	197.0960798	-1	[M+H-H2O]+	LDBYHULIXFIJAZ-UHFFFAOYSA-N	C14H14O2	C1=CC=C(C=C1)CCC2=CC(=CC(=C2)O)O	Stilbenes	144.3782955
Dihydropinosylvin|C10254	237.0886798	-1	[M+Na]+	LDBYHULIXFIJAZ-UHFFFAOYSA-N	C14H14O2	C1=CC=C(C=C1)CCC2=CC(=CC(=C2)O)O	Stilbenes	153.8364969
Dihydropinosylvin|C10254	232.1332798	-1	[M+NH4]+	LDBYHULIXFIJAZ-UHFFFAOYSA-N	C14H14O2	C1=CC=C(C=C1)CCC2=CC(=CC(=C2)O)O	Stilbenes	152.6822693
Dihydroresveratrol|C10255	231.1015944	-1	[M+H]+	HITJFUSPLYBJPE-UHFFFAOYSA-N	C14H14O3	C1=CC(=CC=C1CCC2=CC(=CC(=C2)O)O)O	Stilbenes	152.9989226
Dihydroresveratrol|C10255	213.0909944	-1	[M+H-H2O]+	HITJFUSPLYBJPE-UHFFFAOYSA-N	C14H14O3	C1=CC(=CC=C1CCC2=CC(=CC(=C2)O)O)O	Stilbenes	148.8597446
Dihydroresveratrol|C10255	253.0835944	-1	[M+Na]+	HITJFUSPLYBJPE-UHFFFAOYSA-N	C14H14O3	C1=CC(=CC=C1CCC2=CC(=CC(=C2)O)O)O	Stilbenes	157.9604596
Dihydroresveratrol|C10255	248.1281944	-1	[M+NH4]+	HITJFUSPLYBJPE-UHFFFAOYSA-N	C14H14O3	C1=CC(=CC=C1CCC2=CC(=CC(=C2)O)O)O	Stilbenes	156.850728
4,4'-Dihydroxy-3,5-dimethoxydihydrostilbene|C10256	275.1278092	-1	[M+H]+	DLRAWGGINAZULN-UHFFFAOYSA-N	C16H18O4	COC1=CC(=CC(=C1O)OC)CCC2=CC=C(C=C2)O	Stilbenes	164.8147135
4,4'-Dihydroxy-3,5-dimethoxydihydrostilbene|C10256	257.1172092	-1	[M+H-H2O]+	DLRAWGGINAZULN-UHFFFAOYSA-N	C16H18O4	COC1=CC(=CC(=C1O)OC)CCC2=CC=C(C=C2)O	Stilbenes	161.0259928
4,4'-Dihydroxy-3,5-dimethoxydihydrostilbene|C10256	297.1098092	-1	[M+Na]+	DLRAWGGINAZULN-UHFFFAOYSA-N	C16H18O4	COC1=CC(=CC(=C1O)OC)CCC2=CC=C(C=C2)O	Stilbenes	169.3469034
4,4'-Dihydroxy-3,5-dimethoxydihydrostilbene|C10256	292.1544092	-1	[M+NH4]+	DLRAWGGINAZULN-UHFFFAOYSA-N	C16H18O4	COC1=CC(=CC(=C1O)OC)CCC2=CC=C(C=C2)O	Stilbenes	168.3341036
4,7-Dihydroxy-2-methoxy-9,10-dihydrophenanthrene|C10257	243.1015944	-1	[M+H]+	RDKDIPDDUFMMMT-UHFFFAOYSA-N	C15H14O3	COC1=CC(=C2C(=C1)CCC3=C2C=CC(=C3)O)O	Hydrophenanthrenes	156.0916844
4,7-Dihydroxy-2-methoxy-9,10-dihydrophenanthrene|C10257	225.0909944	-1	[M+H-H2O]+	RDKDIPDDUFMMMT-UHFFFAOYSA-N	C15H14O3	COC1=CC(=C2C(=C1)CCC3=C2C=CC(=C3)O)O	Hydrophenanthrenes	152.1788603
4,7-Dihydroxy-2-methoxy-9,10-dihydrophenanthrene|C10257	265.0835944	-1	[M+Na]+	RDKDIPDDUFMMMT-UHFFFAOYSA-N	C15H14O3	COC1=CC(=C2C(=C1)CCC3=C2C=CC(=C3)O)O	Hydrophenanthrenes	160.776417
4,7-Dihydroxy-2-methoxy-9,10-dihydrophenanthrene|C10257	260.1281944	-1	[M+NH4]+	RDKDIPDDUFMMMT-UHFFFAOYSA-N	C15H14O3	COC1=CC(=C2C(=C1)CCC3=C2C=CC(=C3)O)O	Hydrophenanthrenes	159.7291317
Flavidin|C10258	241.0859443	-1	[M+H]+	QMOLHJKSZMURCV-UHFFFAOYSA-N	C15H12O3	C1CC2=CC(=CC3=C2C4=C(CO3)C=C(C=C41)O)O	Phenanthrenes and derivatives	154.9246798
Flavidin|C10258	223.0753443	-1	[M+H-H2O]+	QMOLHJKSZMURCV-UHFFFAOYSA-N	C15H12O3	C1CC2=CC(=CC3=C2C4=C(CO3)C=C(C=C41)O)O	Phenanthrenes and derivatives	151.0054293
Flavidin|C10258	263.0679443	-1	[M+Na]+	QMOLHJKSZMURCV-UHFFFAOYSA-N	C15H12O3	C1CC2=CC(=CC3=C2C4=C(CO3)C=C(C=C41)O)O	Phenanthrenes and derivatives	159.6176733
Flavidin|C10258	258.1125443	-1	[M+NH4]+	QMOLHJKSZMURCV-UHFFFAOYSA-N	C15H12O3	C1CC2=CC(=CC3=C2C4=C(CO3)C=C(C=C41)O)O	Phenanthrenes and derivatives	158.568486
Glepidotin C|C10259	299.1641947	-1	[M+H]+	NOPHUFYTJFIALJ-UHFFFAOYSA-N	C19H22O3	CC(=C)C(CC1=C(C=C(C=C1O)CCC2=CC=CC=C2)O)O	Stilbenes	175.3299547
Glepidotin C|C10259	281.1535947	-1	[M+H-H2O]+	NOPHUFYTJFIALJ-UHFFFAOYSA-N	C19H22O3	CC(=C)C(CC1=C(C=C(C=C1O)CCC2=CC=CC=C2)O)O	Stilbenes	171.7937215
Glepidotin C|C10259	321.1461947	-1	[M+Na]+	NOPHUFYTJFIALJ-UHFFFAOYSA-N	C19H22O3	CC(=C)C(CC1=C(C=C(C=C1O)CCC2=CC=CC=C2)O)O	Stilbenes	179.5542406
Glepidotin C|C10259	316.1907947	-1	[M+NH4]+	NOPHUFYTJFIALJ-UHFFFAOYSA-N	C19H22O3	CC(=C)C(CC1=C(C=C(C=C1O)CCC2=CC=CC=C2)O)O	Stilbenes	178.6108198
Gnetin A|C10260	455.1489386	-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	213.3517206
Gnetin A|C10260	437.1383386	-1	[M+H-H2O]+	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	210.9599006
Gnetin A|C10260	477.1309386	-1	[M+Na]+	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	216.1785252
Gnetin A|C10260	472.1755386	-1	[M+NH4]+	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	215.5501744
Hircinol|C10261	243.1015944	-1	[M+H]+	UZIPEBBTICXJHN-UHFFFAOYSA-N	C15H14O3	COC1=C2C(=CC(=C1)O)CCC3=C2C(=CC=C3)O	Hydrophenanthrenes	155.1782611
Hircinol|C10261	225.0909944	-1	[M+H-H2O]+	UZIPEBBTICXJHN-UHFFFAOYSA-N	C15H14O3	COC1=C2C(=CC(=C1)O)CCC3=C2C(=CC=C3)O	Hydrophenanthrenes	151.2235029
Hircinol|C10261	265.0835944	-1	[M+Na]+	UZIPEBBTICXJHN-UHFFFAOYSA-N	C15H14O3	COC1=C2C(=CC(=C1)O)CCC3=C2C(=CC=C3)O	Hydrophenanthrenes	159.9142397
Hircinol|C10261	260.1281944	-1	[M+NH4]+	UZIPEBBTICXJHN-UHFFFAOYSA-N	C15H14O3	COC1=C2C(=CC(=C1)O)CCC3=C2C(=CC=C3)O	Hydrophenanthrenes	158.8553965
Hydrangenol|C10262	257.080859	-1	[M+H]+	DGKDFNDHPXVXHW-UHFFFAOYSA-N	C15H12O4	C1C(OC(=O)C2=C1C=CC=C2O)C3=CC=C(C=C3)O	2-benzopyrans	159.482642
Hydrangenol|C10262	239.070259	-1	[M+H-H2O]+	DGKDFNDHPXVXHW-UHFFFAOYSA-N	C15H12O4	C1C(OC(=O)C2=C1C=CC=C2O)C3=CC=C(C=C3)O	2-benzopyrans	155.5424338
Hydrangenol|C10262	279.062859	-1	[M+Na]+	DGKDFNDHPXVXHW-UHFFFAOYSA-N	C15H12O4	C1C(OC(=O)C2=C1C=CC=C2O)C3=CC=C(C=C3)O	2-benzopyrans	164.2001104
Hydrangenol|C10262	274.107459	-1	[M+NH4]+	DGKDFNDHPXVXHW-UHFFFAOYSA-N	C15H12O4	C1C(OC(=O)C2=C1C=CC=C2O)C3=CC=C(C=C3)O	2-benzopyrans	163.1455108
Amabiline|C10263	284.1856585	-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	166.3668367
Amabiline|C10263	266.1750585	-1	[M+H-H2O]+	DRVWTOSBCBKXOR-WHOFXGATSA-N	C15H25NO4	C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1CCC2)O)O	Alkaloids and derivatives	163.1928759
Amabiline|C10263	306.1676585	-1	[M+Na]+	DRVWTOSBCBKXOR-WHOFXGATSA-N	C15H25NO4	C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1CCC2)O)O	Alkaloids and derivatives	170.1500394
Amabiline|C10263	301.2122585	-1	[M+NH4]+	DRVWTOSBCBKXOR-WHOFXGATSA-N	C15H25NO4	C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1CCC2)O)O	Alkaloids and derivatives	169.3059434
3-Hydroxy-5-methoxy-6-prenylstilbene-2-carboxylic acid|C10264	339.1591094	-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	182.0196316
3-Hydroxy-5-methoxy-6-prenylstilbene-2-carboxylic acid|C10264	321.1485094	-1	[M+H-H2O]+	DFMCTODOEICLEB-ZRDIBKRKSA-N	C21H22O4	CC(=CCC1=C(C=C(C(=C1/C=C/C2=CC=CC=C2)C(=O)O)O)OC)C	Stilbenes	178.7175803
3-Hydroxy-5-methoxy-6-prenylstilbene-2-carboxylic acid|C10264	361.1411094	-1	[M+Na]+	DFMCTODOEICLEB-ZRDIBKRKSA-N	C21H22O4	CC(=CCC1=C(C=C(C(=C1/C=C/C2=CC=CC=C2)C(=O)O)O)OC)C	Stilbenes	185.9581365
3-Hydroxy-5-methoxy-6-prenylstilbene-2-carboxylic acid|C10264	356.1857094	-1	[M+NH4]+	DFMCTODOEICLEB-ZRDIBKRKSA-N	C21H22O4	CC(=CCC1=C(C=C(C(=C1/C=C/C2=CC=CC=C2)C(=O)O)O)OC)C	Stilbenes	185.0791279
Isobatatasin I|C10265	285.1121591	-1	[M+H]+	BQUYXVYTCAIRQJ-UHFFFAOYSA-N	C17H16O4	COC1=CC(=C2C(=C1)C=CC3=CC(=C(C=C32)OC)O)OC	Phenanthrols	165.5685867
Isobatatasin I|C10265	267.1015591	-1	[M+H-H2O]+	BQUYXVYTCAIRQJ-UHFFFAOYSA-N	C17H16O4	COC1=CC(=C2C(=C1)C=CC3=CC(=C(C=C32)OC)O)OC	Phenanthrols	161.9002177
Isobatatasin I|C10265	307.0941591	-1	[M+Na]+	BQUYXVYTCAIRQJ-UHFFFAOYSA-N	C17H16O4	COC1=CC(=C2C(=C1)C=CC3=CC(=C(C=C32)OC)O)OC	Phenanthrols	169.9539739
Isobatatasin I|C10265	302.1387591	-1	[M+NH4]+	BQUYXVYTCAIRQJ-UHFFFAOYSA-N	C17H16O4	COC1=CC(=C2C(=C1)C=CC3=CC(=C(C=C32)OC)O)OC	Phenanthrols	168.9742563
Isorhapontin|C10266	421.1493325	-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	201.2776267
Isorhapontin|C10266	403.1387325	-1	[M+H-H2O]+	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	198.7209238
Isorhapontin|C10266	443.1313325	-1	[M+Na]+	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	204.3040581
Isorhapontin|C10266	438.1759325	-1	[M+NH4]+	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	203.6308656
Loroglossol|C10267	257.1172445	-1	[M+H]+	HCZUQCKKYRIEGM-UHFFFAOYSA-N	C16H16O3	COC1=CC(=C2C(=C1)CCC3=C2C(=CC=C3)O)OC	Hydrophenanthrenes	159.3157152
Loroglossol|C10267	239.1066445	-1	[M+H-H2O]+	HCZUQCKKYRIEGM-UHFFFAOYSA-N	C16H16O3	COC1=CC(=C2C(=C1)CCC3=C2C(=CC=C3)O)OC	Hydrophenanthrenes	155.4837467
Loroglossol|C10267	279.0992445	-1	[M+Na]+	HCZUQCKKYRIEGM-UHFFFAOYSA-N	C16H16O3	COC1=CC(=C2C(=C1)CCC3=C2C(=CC=C3)O)OC	Hydrophenanthrenes	163.9015271
Loroglossol|C10267	274.1438445	-1	[M+NH4]+	HCZUQCKKYRIEGM-UHFFFAOYSA-N	C16H16O3	COC1=CC(=C2C(=C1)CCC3=C2C(=CC=C3)O)OC	Hydrophenanthrenes	162.8765613
Lunularic acid|C10268	259.096509	-1	[M+H]+	GFSQDOUEUWXRSL-UHFFFAOYSA-N	C15H14O4	C1=CC(=C(C(=C1)O)C(=O)O)CCC2=CC=C(C=C2)O	Stilbenes	159.681113
Lunularic acid|C10268	241.085909	-1	[M+H-H2O]+	GFSQDOUEUWXRSL-UHFFFAOYSA-N	C15H14O4	C1=CC(=C(C(=C1)O)C(=O)O)CCC2=CC=C(C=C2)O	Stilbenes	155.8022417
Lunularic acid|C10268	281.078509	-1	[M+Na]+	GFSQDOUEUWXRSL-UHFFFAOYSA-N	C15H14O4	C1=CC(=C(C(=C1)O)C(=O)O)CCC2=CC=C(C=C2)O	Stilbenes	164.3235484
Lunularic acid|C10268	276.123109	-1	[M+NH4]+	GFSQDOUEUWXRSL-UHFFFAOYSA-N	C15H14O4	C1=CC(=C(C(=C1)O)C(=O)O)CCC2=CC=C(C=C2)O	Stilbenes	163.2858785
Lunularin|C10269	215.1066798	-1	[M+H]+	ILEYXPCRQKRNIJ-UHFFFAOYSA-N	C14H14O2	C1=CC(=CC(=C1)O)CCC2=CC=C(C=C2)O	Stilbenes	149.1293705
Lunularin|C10269	197.0960798	-1	[M+H-H2O]+	ILEYXPCRQKRNIJ-UHFFFAOYSA-N	C14H14O2	C1=CC(=CC(=C1)O)CCC2=CC=C(C=C2)O	Stilbenes	144.8492384
Lunularin|C10269	237.0886798	-1	[M+Na]+	ILEYXPCRQKRNIJ-UHFFFAOYSA-N	C14H14O2	C1=CC(=CC(=C1)O)CCC2=CC=C(C=C2)O	Stilbenes	154.2639414
Lunularin|C10269	232.1332798	-1	[M+NH4]+	ILEYXPCRQKRNIJ-UHFFFAOYSA-N	C14H14O2	C1=CC(=CC(=C1)O)CCC2=CC=C(C=C2)O	Stilbenes	153.1151109
Marchantin A|C10270	441.1696741	-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	208.5815217
Marchantin A|C10270	423.1590741	-1	[M+H-H2O]+	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	206.2238541
Marchantin A|C10270	463.1516741	-1	[M+Na]+	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	211.3670163
Marchantin A|C10270	458.1962741	-1	[M+NH4]+	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	210.7479426
3'-O-Methylbatatasin III|C10271	259.1328946	-1	[M+H]+	FDJURJXPMJANDW-UHFFFAOYSA-N	C16H18O3	COC1=CC=CC(=C1)CCC2=CC(=CC(=C2)OC)O	Stilbenes	160.8055453
3'-O-Methylbatatasin III|C10271	241.1222946	-1	[M+H-H2O]+	FDJURJXPMJANDW-UHFFFAOYSA-N	C16H18O3	COC1=CC=CC(=C1)CCC2=CC(=CC(=C2)OC)O	Stilbenes	156.8664553
3'-O-Methylbatatasin III|C10271	281.1148946	-1	[M+Na]+	FDJURJXPMJANDW-UHFFFAOYSA-N	C16H18O3	COC1=CC=CC(=C1)CCC2=CC(=CC(=C2)OC)O	Stilbenes	165.5222013
3'-O-Methylbatatasin III|C10271	276.1594946	-1	[M+NH4]+	FDJURJXPMJANDW-UHFFFAOYSA-N	C16H18O3	COC1=CC=CC(=C1)CCC2=CC(=CC(=C2)OC)O	Stilbenes	164.4677313
Orchinol|C10272	257.1172445	-1	[M+H]+	HOVUVTNDNLNINP-UHFFFAOYSA-N	C16H16O3	COC1=CC(=C2C(=C1)CCC3=C2C=CC(=C3)O)OC	Hydrophenanthrenes	159.8335244
Orchinol|C10272	239.1066445	-1	[M+H-H2O]+	HOVUVTNDNLNINP-UHFFFAOYSA-N	C16H16O3	COC1=CC(=C2C(=C1)CCC3=C2C=CC(=C3)O)OC	Hydrophenanthrenes	156.0197825
Orchinol|C10272	279.0992445	-1	[M+Na]+	HOVUVTNDNLNINP-UHFFFAOYSA-N	C16H16O3	COC1=CC(=C2C(=C1)CCC3=C2C=CC(=C3)O)OC	Hydrophenanthrenes	164.397097
Orchinol|C10272	274.1438445	-1	[M+NH4]+	HOVUVTNDNLNINP-UHFFFAOYSA-N	C16H16O3	COC1=CC(=C2C(=C1)CCC3=C2C=CC(=C3)O)OC	Hydrophenanthrenes	163.3771436
Oxyresveratrol|C10273	245.080859	-1	[M+H]+	PDHAOJSHSJQANO-OWOJBTEDSA-N	C14H12O4	C1=CC(=C(C=C1O)O)/C=C/C2=CC(=CC(=C2)O)O	Stilbenes	155.608684
Oxyresveratrol|C10273	227.070259	-1	[M+H-H2O]+	PDHAOJSHSJQANO-OWOJBTEDSA-N	C14H12O4	C1=CC(=C(C=C1O)O)/C=C/C2=CC(=CC(=C2)O)O	Stilbenes	151.5162103
Oxyresveratrol|C10273	267.062859	-1	[M+Na]+	PDHAOJSHSJQANO-OWOJBTEDSA-N	C14H12O4	C1=CC(=C(C=C1O)O)/C=C/C2=CC(=CC(=C2)O)O	Stilbenes	160.5123442
Oxyresveratrol|C10273	262.107459	-1	[M+NH4]+	PDHAOJSHSJQANO-OWOJBTEDSA-N	C14H12O4	C1=CC(=C(C=C1O)O)/C=C/C2=CC(=CC(=C2)O)O	Stilbenes	159.4157417
Phyllodulcin|C10274	287.0914237	-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	167.0858696
Phyllodulcin|C10274	269.0808237	-1	[M+H-H2O]+	PBILBHLAPJTJOT-CQSZACIVSA-N	C16H14O5	COC1=C(C=C(C=C1)[C@H]2CC3=C(C(=CC=C3)O)C(=O)O2)O	Methoxyphenols	163.3933134
Phyllodulcin|C10274	309.0734237	-1	[M+Na]+	PBILBHLAPJTJOT-CQSZACIVSA-N	C16H14O5	COC1=C(C=C(C=C1)[C@H]2CC3=C(C(=CC=C3)O)C(=O)O2)O	Methoxyphenols	171.4999136
Phyllodulcin|C10274	304.1180237	-1	[M+NH4]+	PBILBHLAPJTJOT-CQSZACIVSA-N	C16H14O5	COC1=C(C=C(C=C1)[C@H]2CC3=C(C(=CC=C3)O)C(=O)O2)O	Methoxyphenols	170.5138194
Piceid|C10275	391.1387678	-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	194.117737
Piceid|C10275	373.1281678	-1	[M+H-H2O]+	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	191.3717643
Piceid|C10275	413.1207678	-1	[M+Na]+	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	197.3750112
Piceid|C10275	408.1653678	-1	[M+NH4]+	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	196.6498014
Pinosylvin methyl ether|C10276	227.1066798	-1	[M+H]+	JVIXPWIEOVZVJC-BQYQJAHWSA-N	C15H14O2	COC1=CC(=CC(=C1)O)/C=C/C2=CC=CC=C2	Stilbenes	150.7834625
Pinosylvin methyl ether|C10276	209.0960798	-1	[M+H-H2O]+	JVIXPWIEOVZVJC-BQYQJAHWSA-N	C15H14O2	COC1=CC(=CC(=C1)O)/C=C/C2=CC=CC=C2	Stilbenes	146.4955804
Pinosylvin methyl ether|C10276	249.0886798	-1	[M+Na]+	JVIXPWIEOVZVJC-BQYQJAHWSA-N	C15H14O2	COC1=CC(=CC(=C1)O)/C=C/C2=CC=CC=C2	Stilbenes	155.9269809
Pinosylvin methyl ether|C10276	244.1332798	-1	[M+NH4]+	JVIXPWIEOVZVJC-BQYQJAHWSA-N	C15H14O2	COC1=CC(=CC(=C1)O)/C=C/C2=CC=CC=C2	Stilbenes	154.7761815
Anacrotine|C10277	352.1754877	-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	182.83816
Anacrotine|C10277	334.1648877	-1	[M+H-H2O]+	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	179.9198091
Anacrotine|C10277	374.1574877	-1	[M+Na]+	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	186.3077367
Anacrotine|C10277	369.2020877	-1	[M+NH4]+	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	185.5344899
O-7-Angelylheliotridine|C10278	238.1437936	-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	155.3464236
O-7-Angelylheliotridine|C10278	220.1331936	-1	[M+H-H2O]+	TYGYPIIOOQNWBU-ZVRIXJHSSA-N	C13H19NO3	C/C=C(/C)\C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)CO	Alkaloids and derivatives	151.6747355
O-7-Angelylheliotridine|C10278	260.1257936	-1	[M+Na]+	TYGYPIIOOQNWBU-ZVRIXJHSSA-N	C13H19NO3	C/C=C(/C)\C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)CO	Alkaloids and derivatives	159.7377974
O-7-Angelylheliotridine|C10278	255.1703936	-1	[M+NH4]+	TYGYPIIOOQNWBU-ZVRIXJHSSA-N	C13H19NO3	C/C=C(/C)\C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)CO	Alkaloids and derivatives	158.7565484
Angularine|C10279	352.1754877	-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	182.6801286
Angularine|C10279	334.1648877	-1	[M+H-H2O]+	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	179.7711473
Angularine|C10279	374.1574877	-1	[M+Na]+	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	186.1382817
Angularine|C10279	369.2020877	-1	[M+NH4]+	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	185.3676087
Auriculine|C10280	560.3218178	-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	232.4376559
Auriculine|C10280	542.3112178	-1	[M+H-H2O]+	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	231.1482231
Auriculine|C10280	582.3038178	-1	[M+Na]+	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	233.9299929
Auriculine|C10280	577.3484178	-1	[M+NH4]+	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	233.6013879
4-Prenyldihydropinosylvin|C10281	283.1692801	-1	[M+H]+	WRBJIPNZGJUCOJ-UHFFFAOYSA-N	C19H22O2	CC(=CCC1=C(C=C(C=C1O)CCC2=CC=CC=C2)O)C	Stilbenes	170.5758689
4-Prenyldihydropinosylvin|C10281	265.1586801	-1	[M+H-H2O]+	WRBJIPNZGJUCOJ-UHFFFAOYSA-N	C19H22O2	CC(=CCC1=C(C=C(C=C1O)CCC2=CC=CC=C2)O)C	Stilbenes	166.8818069
4-Prenyldihydropinosylvin|C10281	305.1512801	-1	[M+Na]+	WRBJIPNZGJUCOJ-UHFFFAOYSA-N	C19H22O2	CC(=CCC1=C(C=C(C=C1O)CCC2=CC=CC=C2)O)C	Stilbenes	174.9937061
4-Prenyldihydropinosylvin|C10281	300.1958801	-1	[M+NH4]+	WRBJIPNZGJUCOJ-UHFFFAOYSA-N	C19H22O2	CC(=CCC1=C(C=C(C=C1O)CCC2=CC=CC=C2)O)C	Stilbenes	174.0065689
Clivoline|C10282	406.1860524	-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	194.8355161
Clivoline|C10282	388.1754524	-1	[M+H-H2O]+	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	192.2396024
Clivoline|C10282	428.1680524	-1	[M+Na]+	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	197.9131854
Clivoline|C10282	423.2126524	-1	[M+NH4]+	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	197.2281196
4'-Prenyloxyresveratrol|C10283	313.1434593	-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	177.1426305
4'-Prenyloxyresveratrol|C10283	295.1328593	-1	[M+H-H2O]+	FEHGVKWVMWWVQZ-SNAWJCMRSA-N	C19H20O4	CC(=CCC1=C(C=C(C=C1O)/C=C/C2=C(C=C(C=C2)O)O)O)C	Stilbenes	173.6281101
4'-Prenyloxyresveratrol|C10283	335.1254593	-1	[M+Na]+	FEHGVKWVMWWVQZ-SNAWJCMRSA-N	C19H20O4	CC(=CCC1=C(C=C(C=C1O)/C=C/C2=C(C=C(C=C2)O)O)O)C	Stilbenes	181.3400934
4'-Prenyloxyresveratrol|C10283	330.1700593	-1	[M+NH4]+	FEHGVKWVMWWVQZ-SNAWJCMRSA-N	C19H20O4	CC(=CCC1=C(C=C(C=C1O)/C=C/C2=C(C=C(C=C2)O)O)O)C	Stilbenes	180.4027488
Crotanecine|C10284	172.0968434	-1	[M+H]+	VMWCRDCGNVMCGJ-BWZBUEFSSA-N	C8H13NO3	C1C=C([C@H]2N1C[C@H]([C@H]2O)O)CO	Alkaloids and derivatives	138.4601331
Crotanecine|C10284	154.0862434	-1	[M+H-H2O]+	VMWCRDCGNVMCGJ-BWZBUEFSSA-N	C8H13NO3	C1C=C([C@H]2N1C[C@H]([C@H]2O)O)CO	Alkaloids and derivatives	134.0746634
Crotanecine|C10284	194.0788434	-1	[M+Na]+	VMWCRDCGNVMCGJ-BWZBUEFSSA-N	C8H13NO3	C1C=C([C@H]2N1C[C@H]([C@H]2O)O)CO	Alkaloids and derivatives	143.7255095
Crotanecine|C10284	189.1234434	-1	[M+NH4]+	VMWCRDCGNVMCGJ-BWZBUEFSSA-N	C8H13NO3	C1C=C([C@H]2N1C[C@H]([C@H]2O)O)CO	Alkaloids and derivatives	142.5469821
4-Prenylresveratrol|C10285	297.1485447	-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	173.3269929
4-Prenylresveratrol|C10285	279.1379447	-1	[M+H-H2O]+	WWFOQQIWOKJBSJ-SNAWJCMRSA-N	C19H20O3	CC(=CCC1=C(C=C(C=C1O)/C=C/C2=CC=C(C=C2)O)O)C	Stilbenes	169.6863393
4-Prenylresveratrol|C10285	319.1305447	-1	[M+Na]+	WWFOQQIWOKJBSJ-SNAWJCMRSA-N	C19H20O3	CC(=CCC1=C(C=C(C=C1O)/C=C/C2=CC=C(C=C2)O)O)C	Stilbenes	177.6789918
4-Prenylresveratrol|C10285	314.1751447	-1	[M+NH4]+	WWFOQQIWOKJBSJ-SNAWJCMRSA-N	C19H20O3	CC(=CCC1=C(C=C(C=C1O)/C=C/C2=CC=C(C=C2)O)O)C	Stilbenes	176.7067572
Doronine|C10286	460.1732948	-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	202.651754
Doronine|C10286	442.1626948	-1	[M+H-H2O]+	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	200.5567138
Doronine|C10286	482.1552948	-1	[M+Na]+	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	205.118824
Doronine|C10286	477.1998948	-1	[M+NH4]+	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	204.5713231
Pterostilbene|C10287	257.1172445	-1	[M+H]+	VLEUZFDZJKSGMX-ONEGZZNKSA-N	C16H16O3	COC1=CC(=CC(=C1)/C=C/C2=CC=C(C=C2)O)OC	Stilbenes	159.1694454
Pterostilbene|C10287	239.1066445	-1	[M+H-H2O]+	VLEUZFDZJKSGMX-ONEGZZNKSA-N	C16H16O3	COC1=CC(=CC(=C1)/C=C/C2=CC=C(C=C2)O)OC	Stilbenes	155.1381717
Pterostilbene|C10287	279.0992445	-1	[M+Na]+	VLEUZFDZJKSGMX-ONEGZZNKSA-N	C16H16O3	COC1=CC(=CC(=C1)/C=C/C2=CC=C(C=C2)O)OC	Stilbenes	163.9986126
Pterostilbene|C10287	274.1438445	-1	[M+NH4]+	VLEUZFDZJKSGMX-ONEGZZNKSA-N	C16H16O3	COC1=CC(=CC(=C1)/C=C/C2=CC=C(C=C2)O)OC	Stilbenes	162.9187811
Rhaponticin|C10288	421.1493325	-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	201.3293576
Rhaponticin|C10288	403.1387325	-1	[M+H-H2O]+	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	198.7957249
Rhaponticin|C10288	443.1313325	-1	[M+Na]+	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	204.327729
Rhaponticin|C10288	438.1759325	-1	[M+NH4]+	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	203.6608523
epsilon-Viniferin|C10289	455.1489386	-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	214.3434887
epsilon-Viniferin|C10289	437.1383386	-1	[M+H-H2O]+	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	211.8959472
epsilon-Viniferin|C10289	477.1309386	-1	[M+Na]+	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	217.2380397
epsilon-Viniferin|C10289	472.1755386	-1	[M+NH4]+	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	216.5944431
Acamelin|C10290	193.0495588	-1	[M+H]+	DNQLVCZXYPFUHF-UHFFFAOYSA-N	C10H8O4	CC1=CC2=C(O1)C(=O)C(=CC2=O)OC	Aryl ketones	140.1896723
Acamelin|C10290	175.0389588	-1	[M+H-H2O]+	DNQLVCZXYPFUHF-UHFFFAOYSA-N	C10H8O4	CC1=CC2=C(O1)C(=O)C(=CC2=O)OC	Aryl ketones	135.839362
Acamelin|C10290	215.0315588	-1	[M+Na]+	DNQLVCZXYPFUHF-UHFFFAOYSA-N	C10H8O4	CC1=CC2=C(O1)C(=O)C(=CC2=O)OC	Aryl ketones	145.4110091
Acamelin|C10290	210.0761588	-1	[M+NH4]+	DNQLVCZXYPFUHF-UHFFFAOYSA-N	C10H8O4	CC1=CC2=C(O1)C(=O)C(=CC2=O)OC	Aryl ketones	144.2425154
Alizarin 2-methyl ether|C10291	255.0652089	-1	[M+H]+	BYQWRZGQEZAOPQ-UHFFFAOYSA-N	C15H10O4	COC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)O	Anthraquinones	156.4447456
Alizarin 2-methyl ether|C10291	237.0546089	-1	[M+H-H2O]+	BYQWRZGQEZAOPQ-UHFFFAOYSA-N	C15H10O4	COC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)O	Anthraquinones	152.5403946
Alizarin 2-methyl ether|C10291	277.0472089	-1	[M+Na]+	BYQWRZGQEZAOPQ-UHFFFAOYSA-N	C15H10O4	COC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)O	Anthraquinones	161.1185105
Alizarin 2-methyl ether|C10291	272.0918089	-1	[M+NH4]+	BYQWRZGQEZAOPQ-UHFFFAOYSA-N	C15H10O4	COC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)O	Anthraquinones	160.0737566
Alkannin|C10292	289.1070737	-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	167.26331
Alkannin|C10292	271.0964737	-1	[M+H-H2O]+	NEZONWMXZKDMKF-JTQLQIEISA-N	C16H16O5	CC(=CC[C@@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)O)C	Naphthoquinones	163.7482757
Alkannin|C10292	311.0890737	-1	[M+Na]+	NEZONWMXZKDMKF-JTQLQIEISA-N	C16H16O5	CC(=CC[C@@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)O)C	Naphthoquinones	171.461563
Alkannin|C10292	306.1336737	-1	[M+NH4]+	NEZONWMXZKDMKF-JTQLQIEISA-N	C16H16O5	CC(=CC[C@@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)O)C	Naphthoquinones	170.5240267
Alkannin beta,beta-dimethylacrylate|C10293	371.1489386	-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	188.3720492
Alkannin beta,beta-dimethylacrylate|C10293	353.1383386	-1	[M+H-H2O]+	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	185.5404967
Alkannin beta,beta-dimethylacrylate|C10293	393.1309386	-1	[M+Na]+	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	191.7365261
Alkannin beta,beta-dimethylacrylate|C10293	388.1755386	-1	[M+NH4]+	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	190.9868882
Aloe-emodin|C10294	271.0601235	-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	160.292538
Aloe-emodin|C10294	253.0495235	-1	[M+H-H2O]+	YDQWDHRMZQUTBA-UHFFFAOYSA-N	C15H10O5	C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2=O)CO)O	Anthraquinones	156.5359956
Aloe-emodin|C10294	293.0421235	-1	[M+Na]+	YDQWDHRMZQUTBA-UHFFFAOYSA-N	C15H10O5	C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2=O)CO)O	Anthraquinones	164.7852909
Aloe-emodin|C10294	288.0867235	-1	[M+NH4]+	YDQWDHRMZQUTBA-UHFFFAOYSA-N	C15H10O5	C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2=O)CO)O	Anthraquinones	163.7813971
Alteichin|C10295	351.0863383	-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	180.2930178
Alteichin|C10295	333.0757383	-1	[M+H-H2O]+	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	177.3199606
Alteichin|C10295	373.0683383	-1	[M+Na]+	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	183.8283623
Alteichin|C10295	368.1129383	-1	[M+NH4]+	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	183.040387
Altersolanol A|C10296	337.0918176	-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	176.5837484
Altersolanol A|C10296	319.0812176	-1	[M+H-H2O]+	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	173.4709012
Altersolanol A|C10296	359.0738176	-1	[M+Na]+	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	180.2894026
Altersolanol A|C10296	354.1184176	-1	[M+NH4]+	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	179.4630673
Anthragallol|C10297	257.0444734	-1	[M+H]+	AHKDJQYHVWSRLT-UHFFFAOYSA-N	C14H8O5	C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)O)O	Hydroxyanthraquinones	156.1278372
Anthragallol|C10297	239.0338734	-1	[M+H-H2O]+	AHKDJQYHVWSRLT-UHFFFAOYSA-N	C14H8O5	C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)O)O	Hydroxyanthraquinones	152.2355124
Anthragallol|C10297	279.0264734	-1	[M+Na]+	AHKDJQYHVWSRLT-UHFFFAOYSA-N	C14H8O5	C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)O)O	Hydroxyanthraquinones	160.7867302
Anthragallol|C10297	274.0710734	-1	[M+NH4]+	AHKDJQYHVWSRLT-UHFFFAOYSA-N	C14H8O5	C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)O)O	Hydroxyanthraquinones	159.7453473
Ardisianone|C10298	407.2792246	-1	[M+H]+	CVZNKLNAHBTINT-UHFFFAOYSA-N	C24H38O5	CCCCCCCCCCCCCC(CC1=CC(=O)C=C(C1=O)OC)OC(=O)C	Fatty alcohol esters	209.6688945
Ardisianone|C10298	389.2686246	-1	[M+H-H2O]+	CVZNKLNAHBTINT-UHFFFAOYSA-N	C24H38O5	CCCCCCCCCCCCCC(CC1=CC(=O)C=C(C1=O)OC)OC(=O)C	Fatty alcohol esters	207.3475137
Ardisianone|C10298	429.2612246	-1	[M+Na]+	CVZNKLNAHBTINT-UHFFFAOYSA-N	C24H38O5	CCCCCCCCCCCCCC(CC1=CC(=O)C=C(C1=O)OC)OC(=O)C	Fatty alcohol esters	212.4173874
Ardisianone|C10298	424.3058246	-1	[M+NH4]+	CVZNKLNAHBTINT-UHFFFAOYSA-N	C24H38O5	CCCCCCCCCCCCCC(CC1=CC(=O)C=C(C1=O)OC)OC(=O)C	Fatty alcohol esters	211.805957
Echimidine|C10299	398.2173526	-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	193.9156589
Echimidine|C10299	380.2067526	-1	[M+H-H2O]+	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	191.6849246
Echimidine|C10299	420.1993526	-1	[M+Na]+	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	196.5487407
Echimidine|C10299	415.2439526	-1	[M+NH4]+	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	195.9637848
Aristolindiquinone|C10300	219.0652089	-1	[M+H]+	SJBCQYINLQWMKL-UHFFFAOYSA-N	C12H10O4	CC1=C2C(=C(C=C1)O)C(=C(C(=O)C2=O)C)O	NA	146.3363618
Aristolindiquinone|C10300	201.0546089	-1	[M+H-H2O]+	SJBCQYINLQWMKL-UHFFFAOYSA-N	C12H10O4	CC1=C2C(=C(C=C1)O)C(=C(C(=O)C2=O)C)O	NA	142.2208974
Aristolindiquinone|C10300	241.0472089	-1	[M+Na]+	SJBCQYINLQWMKL-UHFFFAOYSA-N	C12H10O4	CC1=C2C(=C(C=C1)O)C(=C(C(=O)C2=O)C)O	NA	151.2696171
Aristolindiquinone|C10300	236.0918089	-1	[M+NH4]+	SJBCQYINLQWMKL-UHFFFAOYSA-N	C12H10O4	CC1=C2C(=C(C=C1)O)C(=C(C(=O)C2=O)C)O	NA	150.1661982
Europine|C10301	330.1911378	-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	176.5947712
Europine|C10301	312.1805378	-1	[M+H-H2O]+	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	173.7945272
Europine|C10301	352.1731378	-1	[M+Na]+	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	179.921331
Europine|C10301	347.2177378	-1	[M+NH4]+	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	179.1802151
Arnebinone|C10302	303.1591094	-1	[M+H]+	OXNJGMNJOVOFOW-UHFFFAOYSA-N	C18H22O4	CC(=C)C1CCC(C2=C1C(=O)C(=C(C2=O)OC)OC)(C)C=C	Bicyclic monoterpenoids	170.8790309
Arnebinone|C10302	285.1485094	-1	[M+H-H2O]+	OXNJGMNJOVOFOW-UHFFFAOYSA-N	C18H22O4	CC(=C)C1CCC(C2=C1C(=O)C(=C(C2=O)OC)OC)(C)C=C	Bicyclic monoterpenoids	167.6354119
Arnebinone|C10302	325.1411094	-1	[M+Na]+	OXNJGMNJOVOFOW-UHFFFAOYSA-N	C18H22O4	CC(=C)C1CCC(C2=C1C(=O)C(=C(C2=O)OC)OC)(C)C=C	Bicyclic monoterpenoids	174.7471793
Arnebinone|C10302	320.1857094	-1	[M+NH4]+	OXNJGMNJOVOFOW-UHFFFAOYSA-N	C18H22O4	CC(=C)C1CCC(C2=C1C(=O)C(=C(C2=O)OC)OC)(C)C=C	Bicyclic monoterpenoids	173.8839407
Aurantio-obtusin beta-D-glucoside|C10303	493.1340764	-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	210.7166001
Aurantio-obtusin beta-D-glucoside|C10303	475.1234764	-1	[M+H-H2O]+	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	208.7644854
Aurantio-obtusin beta-D-glucoside|C10303	515.1160764	-1	[M+Na]+	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	213.0070623
Aurantio-obtusin beta-D-glucoside|C10303	510.1606764	-1	[M+NH4]+	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	212.4995771
Fulvine|C10304	310.164923	-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	171.4758576
Fulvine|C10304	292.154323	-1	[M+H-H2O]+	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	168.2107582
Fulvine|C10304	332.146923	-1	[M+Na]+	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	175.3688323
Fulvine|C10304	327.191523	-1	[M+NH4]+	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	174.5001307
Barbaloin|C10305	419.1336825	-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	197.7201144
Barbaloin|C10305	401.1230825	-1	[M+H-H2O]+	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	195.1792611
Barbaloin|C10305	441.1156825	-1	[M+Na]+	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	200.7276525
Barbaloin|C10305	436.1602825	-1	[M+NH4]+	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	200.0586758
Bikaverin|C10306	383.0761675	-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	187.3397908
Bikaverin|C10306	365.0655675	-1	[M+H-H2O]+	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	184.363462
Bikaverin|C10306	405.0581675	-1	[M+Na]+	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	190.8784171
Bikaverin|C10306	400.1027675	-1	[M+NH4]+	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	190.0897676
Cascaroside A|C10307	581.186506	-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	228.7627391
Cascaroside A|C10307	563.175906	-1	[M+H-H2O]+	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	227.4521915
Cascaroside A|C10307	603.168506	-1	[M+Na]+	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	230.2743906
Cascaroside A|C10307	598.213106	-1	[M+NH4]+	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	229.9420497
Cassiamin C|C10308	507.1074677	-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	223.2568044
Cassiamin C|C10308	489.0968677	-1	[M+H-H2O]+	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	221.0903083
Cassiamin C|C10308	529.0894677	-1	[M+Na]+	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	225.8103219
Cassiamin C|C10308	524.1340677	-1	[M+NH4]+	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	225.243405
Cercosporin|C10309	535.1598972	-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	218.8321031
Cercosporin|C10309	517.1492972	-1	[M+H-H2O]+	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	217.1233296
Cercosporin|C10309	557.1418972	-1	[M+Na]+	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	220.8289485
Cercosporin|C10309	552.1864972	-1	[M+NH4]+	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	220.3873214
Chimaphylin|C10310	187.0753796	-1	[M+H]+	YZACZIYTZCJVSN-UHFFFAOYSA-N	C12H10O2	CC1=CC2=C(C=C1)C(=O)C=C(C2=O)C	Naphthoquinones	137.3974613
Chimaphylin|C10310	169.0647796	-1	[M+H-H2O]+	YZACZIYTZCJVSN-UHFFFAOYSA-N	C12H10O2	CC1=CC2=C(C=C1)C(=O)C=C(C2=O)C	Naphthoquinones	132.9559817
Chimaphylin|C10310	209.0573796	-1	[M+Na]+	YZACZIYTZCJVSN-UHFFFAOYSA-N	C12H10O2	CC1=CC2=C(C=C1)C(=O)C=C(C2=O)C	Naphthoquinones	142.7309031
Chimaphylin|C10310	204.1019796	-1	[M+NH4]+	YZACZIYTZCJVSN-UHFFFAOYSA-N	C12H10O2	CC1=CC2=C(C=C1)C(=O)C=C(C2=O)C	Naphthoquinones	141.5370597
7-Chloroemodin|C10311	305.0211511	-1	[M+H]+	AVSZOSVPTLSHOV-UHFFFAOYSA-N	C15H9ClO5	CC1=CC(=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)Cl)O)O	Hydroxyanthraquinones	165.329698
7-Chloroemodin|C10311	287.0105511	-1	[M+H-H2O]+	AVSZOSVPTLSHOV-UHFFFAOYSA-N	C15H9ClO5	CC1=CC(=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)Cl)O)O	Hydroxyanthraquinones	161.7722199
7-Chloroemodin|C10311	327.0031511	-1	[M+Na]+	AVSZOSVPTLSHOV-UHFFFAOYSA-N	C15H9ClO5	CC1=CC(=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)Cl)O)O	Hydroxyanthraquinones	169.5782573
7-Chloroemodin|C10311	322.0477511	-1	[M+NH4]+	AVSZOSVPTLSHOV-UHFFFAOYSA-N	C15H9ClO5	CC1=CC(=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)Cl)O)O	Hydroxyanthraquinones	168.6295239
Danthron|C10312	241.0495588	-1	[M+H]+	QBPFLULOKWLNNW-UHFFFAOYSA-N	C14H8O4	C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O	Anthraquinones	152.1839223
Danthron|C10312	223.0389588	-1	[M+H-H2O]+	QBPFLULOKWLNNW-UHFFFAOYSA-N	C14H8O4	C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O	Anthraquinones	148.1387824
Danthron|C10312	263.0315588	-1	[M+Na]+	QBPFLULOKWLNNW-UHFFFAOYSA-N	C14H8O4	C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O	Anthraquinones	157.0301584
Danthron|C10312	258.0761588	-1	[M+NH4]+	QBPFLULOKWLNNW-UHFFFAOYSA-N	C14H8O4	C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O	Anthraquinones	155.9464671
Chryso-obtusin glucoside|C10313	521.1653766	-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	217.9646694
Chryso-obtusin glucoside|C10313	503.1547766	-1	[M+H-H2O]+	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	216.2260979
Chryso-obtusin glucoside|C10313	543.1473766	-1	[M+Na]+	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	219.9961221
Chryso-obtusin glucoside|C10313	538.1919766	-1	[M+NH4]+	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	219.5468639
Chrysophanic acid 9-anthrone|C10314	241.0859443	-1	[M+H]+	ZZBWSNKBZKPGAK-UHFFFAOYSA-N	C15H12O3	CC1=CC(=C2C(=C1)CC3=C(C2=O)C(=CC=C3)O)O	Anthracenes	153.209622
Chrysophanic acid 9-anthrone|C10314	223.0753443	-1	[M+H-H2O]+	ZZBWSNKBZKPGAK-UHFFFAOYSA-N	C15H12O3	CC1=CC(=C2C(=C1)CC3=C(C2=O)C(=CC=C3)O)O	Anthracenes	149.1674266
Chrysophanic acid 9-anthrone|C10314	263.0679443	-1	[M+Na]+	ZZBWSNKBZKPGAK-UHFFFAOYSA-N	C15H12O3	CC1=CC(=C2C(=C1)CC3=C(C2=O)C(=CC=C3)O)O	Anthracenes	158.0525523
Chrysophanic acid 9-anthrone|C10314	258.1125443	-1	[M+NH4]+	ZZBWSNKBZKPGAK-UHFFFAOYSA-N	C15H12O3	CC1=CC(=C2C(=C1)CC3=C(C2=O)C(=CC=C3)O)O	Anthracenes	156.9695783
Chrysophanol|C10315	255.0652089	-1	[M+H]+	LQGUBLBATBMXHT-UHFFFAOYSA-N	C15H10O4	CC1=CC(=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O)O	Anthraquinones	155.9154098
Chrysophanol|C10315	237.0546089	-1	[M+H-H2O]+	LQGUBLBATBMXHT-UHFFFAOYSA-N	C15H10O4	CC1=CC(=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O)O	Anthraquinones	151.9634877
Chrysophanol|C10315	277.0472089	-1	[M+Na]+	LQGUBLBATBMXHT-UHFFFAOYSA-N	C15H10O4	CC1=CC(=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O)O	Anthraquinones	160.6473991
Chrysophanol|C10315	272.0918089	-1	[M+NH4]+	LQGUBLBATBMXHT-UHFFFAOYSA-N	C15H10O4	CC1=CC(=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O)O	Anthraquinones	159.5895049
Chrysophanol 8-O-beta-D-glucoside|C10316	417.1180324	-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	197.0054847
Chrysophanol 8-O-beta-D-glucoside|C10316	399.1074324	-1	[M+H-H2O]+	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	194.4897788
Chrysophanol 8-O-beta-D-glucoside|C10316	439.1000324	-1	[M+Na]+	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	199.9821835
Chrysophanol 8-O-beta-D-glucoside|C10316	434.1446324	-1	[M+NH4]+	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	199.3201726
Coleone A|C10317	359.1489386	-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	184.2441778
Coleone A|C10317	341.1383386	-1	[M+H-H2O]+	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	181.3083304
Coleone A|C10317	381.1309386	-1	[M+Na]+	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	187.7353098
Coleone A|C10317	376.1755386	-1	[M+NH4]+	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	186.9571842
Conocurvone|C10318	953.3895631	-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	311.0481952
Conocurvone|C10318	935.3789631	-1	[M+H-H2O]+	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	310.5629665
Conocurvone|C10318	975.3715631	-1	[M+Na]+	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	311.6016696
Conocurvone|C10318	970.4161631	-1	[M+NH4]+	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	311.480603
Cornudentanone|C10320	379.2479245	-1	[M+H]+	JIUGZSYPFREDLG-UHFFFAOYSA-N	C22H34O5	CCCCCCCCCCCC(CC1=CC(=O)C=C(C1=O)OC)OC(=O)C	Fatty alcohol esters	200.5029886
Cornudentanone|C10320	361.2373245	-1	[M+H-H2O]+	JIUGZSYPFREDLG-UHFFFAOYSA-N	C22H34O5	CCCCCCCCCCCC(CC1=CC(=O)C=C(C1=O)OC)OC(=O)C	Fatty alcohol esters	197.9498985
Cornudentanone|C10320	401.2299245	-1	[M+Na]+	JIUGZSYPFREDLG-UHFFFAOYSA-N	C22H34O5	CCCCCCCCCCCC(CC1=CC(=O)C=C(C1=O)OC)OC(=O)C	Fatty alcohol esters	203.5322216
Cornudentanone|C10320	396.2745245	-1	[M+NH4]+	JIUGZSYPFREDLG-UHFFFAOYSA-N	C22H34O5	CCCCCCCCCCCC(CC1=CC(=O)C=C(C1=O)OC)OC(=O)C	Fatty alcohol esters	202.8577082
Cyperaquinone|C10322	243.0652089	-1	[M+H]+	KFMPVUGBZZOSGH-UHFFFAOYSA-N	C14H10O4	CC1=COC2=C1C(=O)C3=C(C2=O)OC(=C3)C(=C)C	Aryl ketones	151.5513038
Cyperaquinone|C10322	225.0546089	-1	[M+H-H2O]+	KFMPVUGBZZOSGH-UHFFFAOYSA-N	C14H10O4	CC1=COC2=C1C(=O)C3=C(C2=O)OC(=C3)C(=C)C	Aryl ketones	147.5467192
Cyperaquinone|C10322	265.0472089	-1	[M+Na]+	KFMPVUGBZZOSGH-UHFFFAOYSA-N	C14H10O4	CC1=COC2=C1C(=O)C3=C(C2=O)OC(=C3)C(=C)C	Aryl ketones	156.348299
Cyperaquinone|C10322	260.0918089	-1	[M+NH4]+	KFMPVUGBZZOSGH-UHFFFAOYSA-N	C14H10O4	CC1=COC2=C1C(=O)C3=C(C2=O)OC(=C3)C(=C)C	Aryl ketones	155.2756823
Cypripedin|C10323	285.0757736	-1	[M+H]+	BMYGDZTYQFCHKI-UHFFFAOYSA-N	C16H12O5	COC1=CC(=O)C2=C(C1=O)C=CC3=C2C=CC(=C3OC)O	Phenanthrols	164.7771649
Cypripedin|C10323	267.0651736	-1	[M+H-H2O]+	BMYGDZTYQFCHKI-UHFFFAOYSA-N	C16H12O5	COC1=CC(=O)C2=C(C1=O)C=CC3=C2C=CC(=C3OC)O	Phenanthrols	161.1469209
Cypripedin|C10323	307.0577736	-1	[M+Na]+	BMYGDZTYQFCHKI-UHFFFAOYSA-N	C16H12O5	COC1=CC(=O)C2=C(C1=O)C=CC3=C2C=CC(=C3OC)O	Phenanthrols	169.1154286
Cypripedin|C10323	302.1023736	-1	[M+NH4]+	BMYGDZTYQFCHKI-UHFFFAOYSA-N	C16H12O5	COC1=CC(=O)C2=C(C1=O)C=CC3=C2C=CC(=C3OC)O	Phenanthrols	168.1463904
Heliotrine|C10324	314.1962232	-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	174.0587944
Heliotrine|C10324	296.1856232	-1	[M+H-H2O]+	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	171.1384083
Heliotrine|C10324	336.1782232	-1	[M+Na]+	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	177.5321258
Heliotrine|C10324	331.2228232	-1	[M+NH4]+	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	176.7579135
Deoxylapachol|C10325	227.1066798	-1	[M+H]+	OSDFYZPKJKRCRR-UHFFFAOYSA-N	C15H14O2	CC(=CCC1=CC(=O)C2=CC=CC=C2C1=O)C	Vitamin K compounds	150.3254192
Deoxylapachol|C10325	209.0960798	-1	[M+H-H2O]+	OSDFYZPKJKRCRR-UHFFFAOYSA-N	C15H14O2	CC(=CCC1=CC(=O)C2=CC=CC=C2C1=O)C	Vitamin K compounds	146.2678518
Deoxylapachol|C10325	249.0886798	-1	[M+Na]+	OSDFYZPKJKRCRR-UHFFFAOYSA-N	C15H14O2	CC(=CCC1=CC(=O)C2=CC=CC=C2C1=O)C	Vitamin K compounds	155.188274
Deoxylapachol|C10325	244.1332798	-1	[M+NH4]+	OSDFYZPKJKRCRR-UHFFFAOYSA-N	C15H14O2	CC(=CCC1=CC(=O)C2=CC=CC=C2C1=O)C	Vitamin K compounds	154.100698
Indicine|C10326	300.1805731	-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	169.86474
Indicine|C10326	282.1699731	-1	[M+H-H2O]+	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	166.8108192
Indicine|C10326	322.1625731	-1	[M+Na]+	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	173.5009139
Indicine|C10326	317.2071731	-1	[M+NH4]+	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	172.690009
Digiferrugineol|C10327	255.0652089	-1	[M+H]+	JCZCSQSSSAHDCB-UHFFFAOYSA-N	C15H10O4	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)CO)O	Anthraquinones	156.8865515
Digiferrugineol|C10327	237.0546089	-1	[M+H-H2O]+	JCZCSQSSSAHDCB-UHFFFAOYSA-N	C15H10O4	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)CO)O	Anthraquinones	152.9985534
Digiferrugineol|C10327	277.0472089	-1	[M+Na]+	JCZCSQSSSAHDCB-UHFFFAOYSA-N	C15H10O4	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)CO)O	Anthraquinones	161.5404166
Digiferrugineol|C10327	272.0918089	-1	[M+NH4]+	JCZCSQSSSAHDCB-UHFFFAOYSA-N	C15H10O4	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)CO)O	Anthraquinones	160.5001429
1,4-Dihydroxy-2-methylanthraquinone|C10329	255.0652089	-1	[M+H]+	JXHLSZPLSSDYCF-UHFFFAOYSA-N	C15H10O4	CC1=CC(=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O	Anthraquinones	155.9878234
1,4-Dihydroxy-2-methylanthraquinone|C10329	237.0546089	-1	[M+H-H2O]+	JXHLSZPLSSDYCF-UHFFFAOYSA-N	C15H10O4	CC1=CC(=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O	Anthraquinones	152.0431064
1,4-Dihydroxy-2-methylanthraquinone|C10329	277.0472089	-1	[M+Na]+	JXHLSZPLSSDYCF-UHFFFAOYSA-N	C15H10O4	CC1=CC(=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O	Anthraquinones	160.7109789
1,4-Dihydroxy-2-methylanthraquinone|C10329	272.0918089	-1	[M+NH4]+	JXHLSZPLSSDYCF-UHFFFAOYSA-N	C15H10O4	CC1=CC(=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O	Anthraquinones	159.6550798
2,6-Dimethoxybenzoquinone|C10331	169.0495588	-1	[M+H]+	OLBNOBQOQZRLMP-UHFFFAOYSA-N	C8H8O4	COC1=CC(=O)C=C(C1=O)OC	P-benzoquinones	136.2118375
2,6-Dimethoxybenzoquinone|C10331	151.0389588	-1	[M+H-H2O]+	OLBNOBQOQZRLMP-UHFFFAOYSA-N	C8H8O4	COC1=CC(=O)C=C(C1=O)OC	P-benzoquinones	131.8688087
2,6-Dimethoxybenzoquinone|C10331	191.0315588	-1	[M+Na]+	OLBNOBQOQZRLMP-UHFFFAOYSA-N	C8H8O4	COC1=CC(=O)C=C(C1=O)OC	P-benzoquinones	141.4259043
2,6-Dimethoxybenzoquinone|C10331	186.0761588	-1	[M+NH4]+	OLBNOBQOQZRLMP-UHFFFAOYSA-N	C8H8O4	COC1=CC(=O)C=C(C1=O)OC	P-benzoquinones	140.2588961
Diospyrin|C10332	375.0863383	-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	188.2200169
Diospyrin|C10332	357.0757383	-1	[M+H-H2O]+	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	185.1547973
Diospyrin|C10332	397.0683383	-1	[M+Na]+	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	191.867674
Diospyrin|C10332	392.1129383	-1	[M+NH4]+	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	191.0543963
Isatidine|C10333	368.1704023	-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	184.4385036
Isatidine|C10333	350.1598023	-1	[M+H-H2O]+	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	181.6709528
Isatidine|C10333	390.1524023	-1	[M+Na]+	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	187.7240984
Isatidine|C10333	385.1970023	-1	[M+NH4]+	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	186.9923157
Dothistromin|C10334	373.0554321	-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	183.6726625
Dothistromin|C10334	355.0448321	-1	[M+H-H2O]+	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	180.6428894
Dothistromin|C10334	395.0374321	-1	[M+Na]+	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	187.2764077
Dothistromin|C10334	390.0820321	-1	[M+NH4]+	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	186.4730911
Droserone|C10335	205.0495588	-1	[M+H]+	KILMMLMKSQWMTN-UHFFFAOYSA-N	C11H8O4	CC1=C(C2=C(C(=CC=C2)O)C(=O)C1=O)O	Naphthoquinones	143.1338994
Droserone|C10335	187.0389588	-1	[M+H-H2O]+	KILMMLMKSQWMTN-UHFFFAOYSA-N	C11H8O4	CC1=C(C2=C(C(=CC=C2)O)C(=O)C1=O)O	Naphthoquinones	138.8674982
Droserone|C10335	227.0315588	-1	[M+Na]+	KILMMLMKSQWMTN-UHFFFAOYSA-N	C11H8O4	CC1=C(C2=C(C(=CC=C2)O)C(=O)C1=O)O	Naphthoquinones	148.2520323
Droserone|C10335	222.0761588	-1	[M+NH4]+	KILMMLMKSQWMTN-UHFFFAOYSA-N	C11H8O4	CC1=C(C2=C(C(=CC=C2)O)C(=O)C1=O)O	Naphthoquinones	147.1068773
Isolycopsamine|C10336	300.1805731	-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	169.9007187
Isolycopsamine|C10336	282.1699731	-1	[M+H-H2O]+	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	166.8439232
Isolycopsamine|C10336	322.1625731	-1	[M+Na]+	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	173.5403862
Isolycopsamine|C10336	317.2071731	-1	[M+NH4]+	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	172.7286952
Dunnione|C10337	243.1015944	-1	[M+H]+	WGENOABUKBFVAA-UHFFFAOYSA-N	C15H14O3	CC1C(C2=C(O1)C3=CC=CC=C3C(=O)C2=O)(C)C	Naphthofurans	153.7813497
Dunnione|C10337	225.0909944	-1	[M+H-H2O]+	WGENOABUKBFVAA-UHFFFAOYSA-N	C15H14O3	CC1C(C2=C(O1)C3=CC=CC=C3C(=O)C2=O)(C)C	Naphthofurans	149.8461464
Dunnione|C10337	265.0835944	-1	[M+Na]+	WGENOABUKBFVAA-UHFFFAOYSA-N	C15H14O3	CC1C(C2=C(O1)C3=CC=CC=C3C(=O)C2=O)(C)C	Naphthofurans	158.4940163
Dunnione|C10337	260.1281944	-1	[M+NH4]+	WGENOABUKBFVAA-UHFFFAOYSA-N	C15H14O3	CC1C(C2=C(O1)C3=CC=CC=C3C(=O)C2=O)(C)C	Naphthofurans	157.4403746
Echinone|C10338	345.1332885	-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	181.4584461
Echinone|C10338	327.1226885	-1	[M+H-H2O]+	SCIUCADXFKAPEB-INIZCTEOSA-N	C19H20O6	CC(=CC[C@@H](C1=CC(=C2C(=O)C=CC(=O)C2=C1OC)O)OC(=O)C)C	Naphthoquinones	178.3708835
Echinone|C10338	367.1152885	-1	[M+Na]+	SCIUCADXFKAPEB-INIZCTEOSA-N	C19H20O6	CC(=CC[C@@H](C1=CC(=C2C(=O)C=CC(=O)C2=C1OC)O)OC(=O)C)C	Naphthoquinones	185.1348843
Echinone|C10338	362.1598885	-1	[M+NH4]+	SCIUCADXFKAPEB-INIZCTEOSA-N	C19H20O6	CC(=CC[C@@H](C1=CC(=C2C(=O)C=CC(=O)C2=C1OC)O)OC(=O)C)C	Naphthoquinones	184.3149759
Jacobine|C10339	352.1754877	-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	181.4833455
Jacobine|C10339	334.1648877	-1	[M+H-H2O]+	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	178.5834745
Jacobine|C10339	374.1574877	-1	[M+Na]+	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	184.9306863
Jacobine|C10339	369.2020877	-1	[M+NH4]+	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	184.1624211
Eleutherin|C10340	273.1121591	-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	163.9184006
Eleutherin|C10340	255.1015591	-1	[M+H-H2O]+	IAJIIJBMBCZPSW-DTWKUNHWSA-N	C16H16O4	C[C@H]1CC2=C([C@H](O1)C)C(=O)C3=C(C2=O)C=CC=C3OC	Benzoisochromanequinones	160.2492561
Eleutherin|C10340	295.0941591	-1	[M+Na]+	IAJIIJBMBCZPSW-DTWKUNHWSA-N	C16H16O4	C[C@H]1CC2=C([C@H](O1)C)C(=O)C3=C(C2=O)C=CC=C3OC	Benzoisochromanequinones	168.3049637
Eleutherin|C10340	290.1387591	-1	[M+NH4]+	IAJIIJBMBCZPSW-DTWKUNHWSA-N	C16H16O4	C[C@H]1CC2=C([C@H](O1)C)C(=O)C3=C(C2=O)C=CC=C3OC	Benzoisochromanequinones	167.3249601
Lasiocarpine|C10341	412.2330027	-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	197.9808213
Lasiocarpine|C10341	394.2224027	-1	[M+H-H2O]+	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	195.8675004
Lasiocarpine|C10341	434.2150027	-1	[M+Na]+	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	200.4714079
Lasiocarpine|C10341	429.2596027	-1	[M+NH4]+	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	199.9184938
Embelin|C10342	295.1904095	-1	[M+H]+	IRSFLDGTOHBADP-UHFFFAOYSA-N	C17H26O4	CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O	P-benzoquinones	175.5386922
Embelin|C10342	277.1798095	-1	[M+H-H2O]+	IRSFLDGTOHBADP-UHFFFAOYSA-N	C17H26O4	CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O	P-benzoquinones	172.3299553
Embelin|C10342	317.1724095	-1	[M+Na]+	IRSFLDGTOHBADP-UHFFFAOYSA-N	C17H26O4	CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O	P-benzoquinones	179.3657247
Embelin|C10342	312.2170095	-1	[M+NH4]+	IRSFLDGTOHBADP-UHFFFAOYSA-N	C17H26O4	CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O	P-benzoquinones	178.5116147
Emodin|C10343	271.0601235	-1	[M+H]+	RHMXXJGYXNZAPX-UHFFFAOYSA-N	C15H10O5	CC1=CC(=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)O)O)O	Hydroxyanthraquinones	159.5497195
Emodin|C10343	253.0495235	-1	[M+H-H2O]+	RHMXXJGYXNZAPX-UHFFFAOYSA-N	C15H10O5	CC1=CC(=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)O)O)O	Hydroxyanthraquinones	155.734439
Emodin|C10343	293.0421235	-1	[M+Na]+	RHMXXJGYXNZAPX-UHFFFAOYSA-N	C15H10O5	CC1=CC(=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)O)O)O	Hydroxyanthraquinones	164.1142252
Emodin|C10343	288.0867235	-1	[M+NH4]+	RHMXXJGYXNZAPX-UHFFFAOYSA-N	C15H10O5	CC1=CC(=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)O)O)O	Hydroxyanthraquinones	163.0941512
Latifoline|C10344	394.1860524	-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	193.125562
Latifoline|C10344	376.1754524	-1	[M+H-H2O]+	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	190.6642722
Latifoline|C10344	416.1680524	-1	[M+Na]+	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	196.0378783
Latifoline|C10344	411.2126524	-1	[M+NH4]+	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	195.3901865
Emodin 8-glucoside|C10345	433.112947	-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	199.2919804
Emodin 8-glucoside|C10345	415.102347	-1	[M+H-H2O]+	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	196.8909528
Emodin 8-glucoside|C10345	455.094947	-1	[M+Na]+	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	202.1288037
Emodin 8-glucoside|C10345	450.139547	-1	[M+NH4]+	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	201.4983129
Frangulin A|C10346	417.1180324	-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	197.1988821
Frangulin A|C10346	399.1074324	-1	[M+H-H2O]+	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	194.6858676
Frangulin A|C10346	439.1000324	-1	[M+Na]+	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	200.1723862
Frangulin A|C10346	434.1446324	-1	[M+NH4]+	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	199.5110867
Macrophylline|C10348	240.1594437	-1	[M+H]+	LVZCTOQMFLAKLI-CSZIUDOQSA-N	C13H21NO3	C/C=C(/C)\C(=O)OC[C@@H]1[C@H]2CCCN2C[C@@H]1O	Pyrrolizidines	156.0924261
Macrophylline|C10348	222.1488437	-1	[M+H-H2O]+	LVZCTOQMFLAKLI-CSZIUDOQSA-N	C13H21NO3	C/C=C(/C)\C(=O)OC[C@@H]1[C@H]2CCCN2C[C@@H]1O	Pyrrolizidines	152.4869814
Macrophylline|C10348	262.1414437	-1	[M+Na]+	LVZCTOQMFLAKLI-CSZIUDOQSA-N	C13H21NO3	C/C=C(/C)\C(=O)OC[C@@H]1[C@H]2CCCN2C[C@@H]1O	Pyrrolizidines	160.4030344
Macrophylline|C10348	257.1860437	-1	[M+NH4]+	LVZCTOQMFLAKLI-CSZIUDOQSA-N	C13H21NO3	C/C=C(/C)\C(=O)OC[C@@H]1[C@H]2CCCN2C[C@@H]1O	Pyrrolizidines	159.4399827
Frangulin B|C10349	403.1023823	-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	191.6541741
Frangulin B|C10349	385.0917823	-1	[M+H-H2O]+	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	188.9923952
Frangulin B|C10349	425.0843823	-1	[M+Na]+	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	194.8090904
Frangulin B|C10349	420.1289823	-1	[M+NH4]+	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	194.106914
Monocrotaline|C10350	326.1598376	-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	174.2617208
Monocrotaline|C10350	308.1492376	-1	[M+H-H2O]+	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	171.1216992
Monocrotaline|C10350	348.1418376	-1	[M+Na]+	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	178.0017041
Monocrotaline|C10350	343.1864376	-1	[M+NH4]+	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	177.1675197
Geranylbenzoquinone|C10351	245.15363	-1	[M+H]+	GAJSCEURGWVNBZ-NTUHNPAUSA-N	C16H20O2	CC(=CCC/C(=C/CC1=CC(=O)C=CC1=O)/C)C	Prenylquinones	159.3192611
Geranylbenzoquinone|C10351	227.14303	-1	[M+H-H2O]+	GAJSCEURGWVNBZ-NTUHNPAUSA-N	C16H20O2	CC(=CCC/C(=C/CC1=CC(=O)C=CC1=O)/C)C	Prenylquinones	155.5868339
Geranylbenzoquinone|C10351	267.13563	-1	[M+Na]+	GAJSCEURGWVNBZ-NTUHNPAUSA-N	C16H20O2	CC(=CCC/C(=C/CC1=CC(=O)C=CC1=O)/C)C	Prenylquinones	163.7866398
Geranylbenzoquinone|C10351	262.18023	-1	[M+NH4]+	GAJSCEURGWVNBZ-NTUHNPAUSA-N	C16H20O2	CC(=CCC/C(=C/CC1=CC(=O)C=CC1=O)/C)C	Prenylquinones	162.7880774
Hibiscoquinone A|C10352	259.096509	-1	[M+H]+	RYRSAPYRKZIJNE-UHFFFAOYSA-N	C15H14O4	CC1=CC2=C(C(=C(C=C2C(C)C)O)C=O)C(=O)C1=O	Sesquiterpenoids	157.0735683
Hibiscoquinone A|C10352	241.085909	-1	[M+H-H2O]+	RYRSAPYRKZIJNE-UHFFFAOYSA-N	C15H14O4	CC1=CC2=C(C(=C(C=C2C(C)C)O)C=O)C(=O)C1=O	Sesquiterpenoids	153.3983722
Hibiscoquinone A|C10352	281.078509	-1	[M+Na]+	RYRSAPYRKZIJNE-UHFFFAOYSA-N	C15H14O4	CC1=CC2=C(C(=C(C=C2C(C)C)O)C=O)C(=O)C1=O	Sesquiterpenoids	161.4682188
Hibiscoquinone A|C10352	276.123109	-1	[M+NH4]+	RYRSAPYRKZIJNE-UHFFFAOYSA-N	C15H14O4	CC1=CC2=C(C(=C(C=C2C(C)C)O)C=O)C(=O)C1=O	Sesquiterpenoids	160.4863261
Nemorensine|C10353	338.1962232	-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	179.4101425
Nemorensine|C10353	320.1856232	-1	[M+H-H2O]+	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	176.4800594
Nemorensine|C10353	360.1782232	-1	[M+Na]+	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	182.8954746
Nemorensine|C10353	355.2228232	-1	[M+NH4]+	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	182.1185394
2-Hydroxymethylanthraquinone|C10354	239.0702943	-1	[M+H]+	JYKHAJGLEVKEAA-UHFFFAOYSA-N	C15H10O3	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)CO	Anthraquinones	153.2070726
2-Hydroxymethylanthraquinone|C10354	221.0596943	-1	[M+H-H2O]+	JYKHAJGLEVKEAA-UHFFFAOYSA-N	C15H10O3	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)CO	Anthraquinones	149.1892329
2-Hydroxymethylanthraquinone|C10354	261.0522943	-1	[M+Na]+	JYKHAJGLEVKEAA-UHFFFAOYSA-N	C15H10O3	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)CO	Anthraquinones	158.0202092
2-Hydroxymethylanthraquinone|C10354	256.0968943	-1	[M+NH4]+	JYKHAJGLEVKEAA-UHFFFAOYSA-N	C15H10O3	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)CO	Anthraquinones	156.9439579
Hypoxylone|C10355	333.0757736	-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	177.9768107
Hypoxylone|C10355	315.0651736	-1	[M+H-H2O]+	DWPXLJQPGHLLCH-UHFFFAOYSA-N	C20H12O5	C1=CC2=C(C=CC(=C2C(=C1)O)O)C3=CC(=O)C4=C(C3=O)C=CC=C4O	Naphthoquinones	174.5976824
Hypoxylone|C10355	355.0577736	-1	[M+Na]+	DWPXLJQPGHLLCH-UHFFFAOYSA-N	C20H12O5	C1=CC2=C(C=CC(=C2C(=C1)O)O)C3=CC(=O)C4=C(C3=O)C=CC=C4O	Naphthoquinones	182.0073478
Hypoxylone|C10355	350.1023736	-1	[M+NH4]+	DWPXLJQPGHLLCH-UHFFFAOYSA-N	C20H12O5	C1=CC2=C(C=CC(=C2C(=C1)O)O)C3=CC(=O)C4=C(C3=O)C=CC=C4O	Naphthoquinones	181.1077907
Otonecine|C10356	186.1124935	-1	[M+H]+	GRAGROPQORVALZ-VKWJFSHESA-N	C9H15NO3	CN1CC[C@H](C(=O)/C(=C\C1)/CO)O	Trialkylamines	139.8552153
Otonecine|C10356	168.1018935	-1	[M+H-H2O]+	GRAGROPQORVALZ-VKWJFSHESA-N	C9H15NO3	CN1CC[C@H](C(=O)/C(=C\C1)/CO)O	Trialkylamines	135.4941737
Otonecine|C10356	208.0944935	-1	[M+Na]+	GRAGROPQORVALZ-VKWJFSHESA-N	C9H15NO3	CN1CC[C@H](C(=O)/C(=C\C1)/CO)O	Trialkylamines	145.0902359
Otonecine|C10356	203.1390935	-1	[M+NH4]+	GRAGROPQORVALZ-VKWJFSHESA-N	C9H15NO3	CN1CC[C@H](C(=O)/C(=C\C1)/CO)O	Trialkylamines	143.9186018
Parsonsine|C10357	440.2279173	-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	200.8839319
Parsonsine|C10357	422.2173173	-1	[M+H-H2O]+	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	198.702924
Parsonsine|C10357	462.2099173	-1	[M+Na]+	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	203.455764
Parsonsine|C10357	457.2545173	-1	[M+NH4]+	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	202.8846652
Isodiospyrin|C10358	375.0863383	-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	187.5478801
Isodiospyrin|C10358	357.0757383	-1	[M+H-H2O]+	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	184.5028551
Isodiospyrin|C10358	397.0683383	-1	[M+Na]+	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	191.1708082
Isodiospyrin|C10358	392.1129383	-1	[M+NH4]+	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	190.3631125
Petasitenine|C10359	382.1860524	-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	188.5518732
Petasitenine|C10359	364.1754524	-1	[M+H-H2O]+	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	185.8423772
Petasitenine|C10359	404.1680524	-1	[M+Na]+	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	191.767216
Petasitenine|C10359	399.2126524	-1	[M+NH4]+	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	191.05121
2-Isoprenylemodin|C10360	339.1227238	-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	180.8697869
2-Isoprenylemodin|C10360	321.1121238	-1	[M+H-H2O]+	WQTDARJAYXTHNU-UHFFFAOYSA-N	C20H18O5	CC1=CC(=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)CC=C(C)C)O)O	Hydroxyanthraquinones	177.6360027
2-Isoprenylemodin|C10360	361.1047238	-1	[M+Na]+	WQTDARJAYXTHNU-UHFFFAOYSA-N	C20H18O5	CC1=CC(=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)CC=C(C)C)O)O	Hydroxyanthraquinones	184.7244208
2-Isoprenylemodin|C10360	356.1493238	-1	[M+NH4]+	WQTDARJAYXTHNU-UHFFFAOYSA-N	C20H18O5	CC1=CC(=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)CC=C(C)C)O)O	Hydroxyanthraquinones	183.8643709
Phalaenopsine T|C10361	362.1962232	-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	185.9005068
Phalaenopsine T|C10361	344.1856232	-1	[M+H-H2O]+	DGURJYWVIFRGSZ-FUHIMQAGSA-N	C20H27NO5	COC(=O)C[C@](CC1=CC=CC=C1)(C(=O)OC[C@H]2CCN3[C@H]2CCC3)O	Pyrrolizidines	183.1364681
Phalaenopsine T|C10361	384.1782232	-1	[M+Na]+	DGURJYWVIFRGSZ-FUHIMQAGSA-N	C20H27NO5	COC(=O)C[C@](CC1=CC=CC=C1)(C(=O)OC[C@H]2CCN3[C@H]2CCC3)O	Pyrrolizidines	189.1817742
Phalaenopsine T|C10361	379.2228232	-1	[M+NH4]+	DGURJYWVIFRGSZ-FUHIMQAGSA-N	C20H27NO5	COC(=O)C[C@](CC1=CC=CC=C1)(C(=O)OC[C@H]2CCN3[C@H]2CCC3)O	Pyrrolizidines	188.4509714
Kigelinone|C10362	259.0601235	-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	157.7086586
Kigelinone|C10362	241.0495235	-1	[M+H-H2O]+	CKCXAMWUYPZVFL-LURJTMIESA-N	C14H10O5	C[C@@H](C1=CC2=C(O1)C(=O)C3=C(C2=O)C=CC=C3O)O	Naphthofurans	153.7982148
Kigelinone|C10362	281.0421235	-1	[M+Na]+	CKCXAMWUYPZVFL-LURJTMIESA-N	C14H10O5	C[C@@H](C1=CC2=C(O1)C(=O)C3=C(C2=O)C=CC=C3O)O	Naphthofurans	162.3897886
Kigelinone|C10362	276.0867235	-1	[M+NH4]+	CKCXAMWUYPZVFL-LURJTMIESA-N	C14H10O5	C[C@@H](C1=CC2=C(O1)C(=O)C3=C(C2=O)C=CC=C3O)O	Naphthofurans	161.343381
Platyphylline|C10363	338.1962232	-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	179.1692478
Platyphylline|C10363	320.1856232	-1	[M+H-H2O]+	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	176.1680135
Platyphylline|C10363	360.1782232	-1	[M+Na]+	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	182.7407984
Platyphylline|C10363	355.2228232	-1	[M+NH4]+	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	181.944488
Retrorsine|C10364	352.1754877	-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	181.9354108
Retrorsine|C10364	334.1648877	-1	[M+H-H2O]+	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	179.0134168
Retrorsine|C10364	374.1574877	-1	[M+Na]+	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	185.4093696
Retrorsine|C10364	369.2020877	-1	[M+NH4]+	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	184.6351412
Knipholone|C10365	435.1074677	-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	201.8819623
Knipholone|C10365	417.0968677	-1	[M+H-H2O]+	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	199.2935706
Knipholone|C10365	457.0894677	-1	[M+Na]+	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	204.9477642
Knipholone|C10365	452.1340677	-1	[M+NH4]+	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	204.2656293
Lapachol|C10366	243.1015944	-1	[M+H]+	CWPGNVFCJOPXFB-UHFFFAOYSA-N	C15H14O3	CC(=CCC1=C(C2=CC=CC=C2C(=O)C1=O)O)C	Naphthoquinones	154.6629864
Lapachol|C10366	225.0909944	-1	[M+H-H2O]+	CWPGNVFCJOPXFB-UHFFFAOYSA-N	C15H14O3	CC(=CCC1=C(C2=CC=CC=C2C(=O)C1=O)O)C	Naphthoquinones	150.7515124
Lapachol|C10366	265.0835944	-1	[M+Na]+	CWPGNVFCJOPXFB-UHFFFAOYSA-N	C15H14O3	CC(=CCC1=C(C2=CC=CC=C2C(=O)C1=O)O)C	Naphthoquinones	159.3466364
Lapachol|C10366	260.1281944	-1	[M+NH4]+	CWPGNVFCJOPXFB-UHFFFAOYSA-N	C15H14O3	CC(=CCC1=C(C2=CC=CC=C2C(=O)C1=O)O)C	Naphthoquinones	158.2995406
beta-Lapachone|C10367	243.1015944	-1	[M+H]+	QZPQTZZNNJUOLS-UHFFFAOYSA-N	C15H14O3	CC1(CCC2=C(O1)C3=CC=CC=C3C(=O)C2=O)C	Naphthopyranones	153.8045753
beta-Lapachone|C10367	225.0909944	-1	[M+H-H2O]+	QZPQTZZNNJUOLS-UHFFFAOYSA-N	C15H14O3	CC1(CCC2=C(O1)C3=CC=CC=C3C(=O)C2=O)C	Naphthopyranones	149.7853428
beta-Lapachone|C10367	265.0835944	-1	[M+Na]+	QZPQTZZNNJUOLS-UHFFFAOYSA-N	C15H14O3	CC1(CCC2=C(O1)C3=CC=CC=C3C(=O)C2=O)C	Naphthopyranones	158.6201019
beta-Lapachone|C10367	260.1281944	-1	[M+NH4]+	QZPQTZZNNJUOLS-UHFFFAOYSA-N	C15H14O3	CC1(CCC2=C(O1)C3=CC=CC=C3C(=O)C2=O)C	Naphthopyranones	157.543245
Lawsone|C10368	175.0389941	-1	[M+H]+	WVCHIGAIXREVNS-UHFFFAOYSA-N	C10H6O3	C1=CC=C2C(=C1)C(=CC(=O)C2=O)O	Naphthoquinones	136.5580135
Lawsone|C10368	157.0283941	-1	[M+H-H2O]+	WVCHIGAIXREVNS-UHFFFAOYSA-N	C10H6O3	C1=CC=C2C(=C1)C(=CC(=O)C2=O)O	Naphthoquinones	132.0527644
Lawsone|C10368	197.0209941	-1	[M+Na]+	WVCHIGAIXREVNS-UHFFFAOYSA-N	C10H6O3	C1=CC=C2C(=C1)C(=CC(=O)C2=O)O	Naphthoquinones	141.9695852
Lawsone|C10368	192.0655941	-1	[M+NH4]+	WVCHIGAIXREVNS-UHFFFAOYSA-N	C10H6O3	C1=CC=C2C(=C1)C(=CC(=O)C2=O)O	Naphthoquinones	140.7581029
Lucidin|C10369	271.0601235	-1	[M+H]+	AMIDUPFSOUCLQB-UHFFFAOYSA-N	C15H10O5	C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)CO)O	Hydroxyanthraquinones	160.366414
Lucidin|C10369	253.0495235	-1	[M+H-H2O]+	AMIDUPFSOUCLQB-UHFFFAOYSA-N	C15H10O5	C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)CO)O	Hydroxyanthraquinones	156.6069584
Lucidin|C10369	293.0421235	-1	[M+Na]+	AMIDUPFSOUCLQB-UHFFFAOYSA-N	C15H10O5	C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)CO)O	Hydroxyanthraquinones	164.8627058
Lucidin|C10369	288.0867235	-1	[M+NH4]+	AMIDUPFSOUCLQB-UHFFFAOYSA-N	C15H10O5	C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)CO)O	Hydroxyanthraquinones	163.8580159
Lucidin omega-methyl ether|C10370	285.0757736	-1	[M+H]+	OBAYLECORSQIQW-UHFFFAOYSA-N	C16H12O5	COCC1=C(C=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O	Hydroxyanthraquinones	164.2304886
Lucidin omega-methyl ether|C10370	267.0651736	-1	[M+H-H2O]+	OBAYLECORSQIQW-UHFFFAOYSA-N	C16H12O5	COCC1=C(C=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O	Hydroxyanthraquinones	160.5973554
Lucidin omega-methyl ether|C10370	307.0577736	-1	[M+Na]+	OBAYLECORSQIQW-UHFFFAOYSA-N	C16H12O5	COCC1=C(C=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O	Hydroxyanthraquinones	168.5722378
Lucidin omega-methyl ether|C10370	302.1023736	-1	[M+NH4]+	OBAYLECORSQIQW-UHFFFAOYSA-N	C16H12O5	COCC1=C(C=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O	Hydroxyanthraquinones	167.6024178
Mansonone C|C10371	229.1223299	-1	[M+H]+	GREWJSSEUGRGIT-UHFFFAOYSA-N	C15H16O2	CC1=C2C(=C(C=C1)C(C)C)C=C(C(=O)C2=O)C	Sesquiterpenoids	149.6736378
Mansonone C|C10371	211.1117299	-1	[M+H-H2O]+	GREWJSSEUGRGIT-UHFFFAOYSA-N	C15H16O2	CC1=C2C(=C(C=C1)C(C)C)C=C(C(=O)C2=O)C	Sesquiterpenoids	145.7352767
Mansonone C|C10371	251.1043299	-1	[M+Na]+	GREWJSSEUGRGIT-UHFFFAOYSA-N	C15H16O2	CC1=C2C(=C(C=C1)C(C)C)C=C(C(=O)C2=O)C	Sesquiterpenoids	154.3912268
Mansonone C|C10371	246.1489299	-1	[M+NH4]+	GREWJSSEUGRGIT-UHFFFAOYSA-N	C15H16O2	CC1=C2C(=C(C=C1)C(C)C)C=C(C(=O)C2=O)C	Sesquiterpenoids	153.336374
9-Methoxy-alpha-lapachone|C10372	273.1121591	-1	[M+H]+	PZZDIQYEWIHAEX-UHFFFAOYSA-N	C16H16O4	CC1(CCC2=C(O1)C(=O)C3=C(C2=O)C=CC=C3OC)C	Naphthopyranones	161.7389325
9-Methoxy-alpha-lapachone|C10372	255.1015591	-1	[M+H-H2O]+	PZZDIQYEWIHAEX-UHFFFAOYSA-N	C16H16O4	CC1(CCC2=C(O1)C(=O)C3=C(C2=O)C=CC=C3OC)C	Naphthopyranones	158.0029915
9-Methoxy-alpha-lapachone|C10372	295.0941591	-1	[M+Na]+	PZZDIQYEWIHAEX-UHFFFAOYSA-N	C16H16O4	CC1(CCC2=C(O1)C(=O)C3=C(C2=O)C=CC=C3OC)C	Naphthopyranones	166.2075982
9-Methoxy-alpha-lapachone|C10372	290.1387591	-1	[M+NH4]+	PZZDIQYEWIHAEX-UHFFFAOYSA-N	C16H16O4	CC1(CCC2=C(O1)C(=O)C3=C(C2=O)C=CC=C3OC)C	Naphthopyranones	165.209032
5-O-Methylembelin|C10373	309.2060596	-1	[M+H]+	KHBJLRRAMCJZLZ-UHFFFAOYSA-N	C18H28O4	CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O	P-benzoquinones	180.2813577
5-O-Methylembelin|C10373	291.1954596	-1	[M+H-H2O]+	KHBJLRRAMCJZLZ-UHFFFAOYSA-N	C18H28O4	CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O	P-benzoquinones	177.1934254
5-O-Methylembelin|C10373	331.1880596	-1	[M+Na]+	KHBJLRRAMCJZLZ-UHFFFAOYSA-N	C18H28O4	CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O	P-benzoquinones	183.9612244
5-O-Methylembelin|C10373	326.2326596	-1	[M+NH4]+	KHBJLRRAMCJZLZ-UHFFFAOYSA-N	C18H28O4	CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O	P-benzoquinones	183.14026
Morindaparvin A|C10374	253.0495588	-1	[M+H]+	YBXYYSSRAZPEGN-UHFFFAOYSA-N	C15H8O4	C1OC2=C(O1)C3=C(C=C2)C(=O)C4=CC=CC=C4C3=O	Anthraquinones	154.9798975
Morindaparvin A|C10374	235.0389588	-1	[M+H-H2O]+	YBXYYSSRAZPEGN-UHFFFAOYSA-N	C15H8O4	C1OC2=C(O1)C3=C(C=C2)C(=O)C4=CC=CC=C4C3=O	Anthraquinones	150.9935308
Morindaparvin A|C10374	275.0315588	-1	[M+Na]+	YBXYYSSRAZPEGN-UHFFFAOYSA-N	C15H8O4	C1OC2=C(O1)C3=C(C=C2)C(=O)C4=CC=CC=C4C3=O	Anthraquinones	159.7541777
Morindaparvin A|C10374	270.0761588	-1	[M+NH4]+	YBXYYSSRAZPEGN-UHFFFAOYSA-N	C15H8O4	C1OC2=C(O1)C3=C(C=C2)C(=O)C4=CC=CC=C4C3=O	Anthraquinones	158.6867268
Riddelline|C10375	350.1598376	-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	181.2964983
Riddelline|C10375	332.1492376	-1	[M+H-H2O]+	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	178.3259302
Riddelline|C10375	372.1418376	-1	[M+Na]+	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	184.8294838
Riddelline|C10375	367.1864376	-1	[M+NH4]+	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	184.0419748
Morindone|C10376	271.0601235	-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	160.0614092
Morindone|C10376	253.0495235	-1	[M+H-H2O]+	BATFHSIVMJJJAF-UHFFFAOYSA-N	C15H10O5	CC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C=CC(=C3O)O)O	Hydroxyanthraquinones	156.2633404
Morindone|C10376	293.0421235	-1	[M+Na]+	BATFHSIVMJJJAF-UHFFFAOYSA-N	C15H10O5	CC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C=CC(=C3O)O)O	Hydroxyanthraquinones	164.6048465
Morindone|C10376	288.0867235	-1	[M+NH4]+	BATFHSIVMJJJAF-UHFFFAOYSA-N	C15H10O5	CC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C=CC(=C3O)O)O	Hydroxyanthraquinones	163.5895275
Nanafrocin|C10377	303.0863383	-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	169.9705192
Nanafrocin|C10377	285.0757383	-1	[M+H-H2O]+	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	166.5601093
Nanafrocin|C10377	325.0683383	-1	[M+Na]+	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	174.0401449
Nanafrocin|C10377	320.1129383	-1	[M+NH4]+	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	173.1316916
Norobtusifolin|C10379	271.0601235	-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	159.6457115
Norobtusifolin|C10379	253.0495235	-1	[M+H-H2O]+	CQNVSNFEXPKHGW-UHFFFAOYSA-N	C15H10O5	CC1=C(C(=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O)O)O	Hydroxyanthraquinones	155.8369721
Norobtusifolin|C10379	293.0421235	-1	[M+Na]+	CQNVSNFEXPKHGW-UHFFFAOYSA-N	C15H10O5	CC1=C(C(=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O)O)O	Hydroxyanthraquinones	164.2021866
Norobtusifolin|C10379	288.0867235	-1	[M+NH4]+	CQNVSNFEXPKHGW-UHFFFAOYSA-N	C15H10O5	CC1=C(C(=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O)O)O	Hydroxyanthraquinones	163.1839274
Rosmarinine|C10380	354.1911378	-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	183.3019476
Rosmarinine|C10380	336.1805378	-1	[M+H-H2O]+	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	180.4420422
Rosmarinine|C10380	376.1731378	-1	[M+Na]+	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	186.7004842
Rosmarinine|C10380	371.2177378	-1	[M+NH4]+	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	185.9432225
Obtusifolin 2-glucoside|C10381	447.1285971	-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	203.0448618
Obtusifolin 2-glucoside|C10381	429.1179971	-1	[M+H-H2O]+	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	200.7430896
Obtusifolin 2-glucoside|C10381	469.1105971	-1	[M+Na]+	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	205.7609464
Obtusifolin 2-glucoside|C10381	464.1551971	-1	[M+NH4]+	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	205.1576321
Physcion 8-gentiobioside|C10382	609.1814206	-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	232.8951188
Physcion 8-gentiobioside|C10382	591.1708206	-1	[M+H-H2O]+	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	231.804743
Physcion 8-gentiobioside|C10382	631.1634206	-1	[M+Na]+	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	234.1399959
Physcion 8-gentiobioside|C10382	626.2080206	-1	[M+NH4]+	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	233.8676014
Sarracine|C10383	338.1962232	-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	181.0366233
Sarracine|C10383	320.1856232	-1	[M+H-H2O]+	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	178.3113132
Sarracine|C10383	360.1782232	-1	[M+Na]+	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	184.2723588
Sarracine|C10383	355.2228232	-1	[M+NH4]+	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	183.5516545
Physcion 8-glucoside|C10384	447.1285971	-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	203.4325545
Physcion 8-glucoside|C10384	429.1179971	-1	[M+H-H2O]+	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	201.1440905
Physcion 8-glucoside|C10384	469.1105971	-1	[M+Na]+	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	206.132553
Physcion 8-glucoside|C10384	464.1551971	-1	[M+NH4]+	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	205.5328497
Plastoquinone-9|C10385	749.6231324	-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	285.5576244
Plastoquinone-9|C10385	731.6125324	-1	[M+H-H2O]+	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	284.9469111
Plastoquinone-9|C10385	771.6051324	-1	[M+Na]+	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	286.2635355
Plastoquinone-9|C10385	766.6497324	-1	[M+NH4]+	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	286.1081818
Senaetnine|C10386	390.1547523	-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	190.5529051
Senaetnine|C10386	372.1441523	-1	[M+H-H2O]+	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	187.895403
Senaetnine|C10386	412.1367523	-1	[M+Na]+	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	193.7042323
Senaetnine|C10386	407.1813523	-1	[M+NH4]+	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	193.0027092
Plumbagin|C10387	189.0546442	-1	[M+H]+	VCMMXZQDRFWYSE-UHFFFAOYSA-N	C11H8O3	CC1=CC(=O)C2=C(C1=O)C=CC=C2O	Naphthoquinones	138.8326871
Plumbagin|C10387	171.0440442	-1	[M+H-H2O]+	VCMMXZQDRFWYSE-UHFFFAOYSA-N	C11H8O3	CC1=CC(=O)C2=C(C1=O)C=CC=C2O	Naphthoquinones	134.4072716
Plumbagin|C10387	211.0366442	-1	[M+Na]+	VCMMXZQDRFWYSE-UHFFFAOYSA-N	C11H8O3	CC1=CC(=O)C2=C(C1=O)C=CC=C2O	Naphthoquinones	144.145992
Plumbagin|C10387	206.0812442	-1	[M+NH4]+	VCMMXZQDRFWYSE-UHFFFAOYSA-N	C11H8O3	CC1=CC(=O)C2=C(C1=O)C=CC=C2O	Naphthoquinones	142.9567387
Senampeline A|C10388	474.2122672	-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	214.397585
Senampeline A|C10388	456.2016672	-1	[M+H-H2O]+	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	212.5709772
Senampeline A|C10388	496.1942672	-1	[M+Na]+	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	216.540039
Senampeline A|C10388	491.2388672	-1	[M+NH4]+	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	216.0654219
Prenylbenzoquinone|C10389	177.0910297	-1	[M+H]+	PJERCKGJJBCWEC-UHFFFAOYSA-N	C11H12O2	CC(=CCC1=CC(=O)C=CC1=O)C	Prenylquinones	137.311083
Prenylbenzoquinone|C10389	159.0804297	-1	[M+H-H2O]+	PJERCKGJJBCWEC-UHFFFAOYSA-N	C11H12O2	CC(=CCC1=CC(=O)C=CC1=O)C	Prenylquinones	132.9779224
Prenylbenzoquinone|C10389	199.0730297	-1	[M+Na]+	PJERCKGJJBCWEC-UHFFFAOYSA-N	C11H12O2	CC(=CCC1=CC(=O)C=CC1=O)C	Prenylquinones	142.51312
Prenylbenzoquinone|C10389	194.1176297	-1	[M+NH4]+	PJERCKGJJBCWEC-UHFFFAOYSA-N	C11H12O2	CC(=CCC1=CC(=O)C=CC1=O)C	Prenylquinones	141.3488211
Primin|C10390	209.1172445	-1	[M+H]+	WLWIMKWZMGJRBS-UHFFFAOYSA-N	C12H16O3	CCCCCC1=CC(=O)C=C(C1=O)OC	P-benzoquinones	148.2703072
Primin|C10390	191.1066445	-1	[M+H-H2O]+	WLWIMKWZMGJRBS-UHFFFAOYSA-N	C12H16O3	CCCCCC1=CC(=O)C=C(C1=O)OC	P-benzoquinones	144.2687236
Primin|C10390	231.0992445	-1	[M+Na]+	WLWIMKWZMGJRBS-UHFFFAOYSA-N	C12H16O3	CCCCCC1=CC(=O)C=C(C1=O)OC	P-benzoquinones	153.0659924
Primin|C10390	226.1438445	-1	[M+NH4]+	WLWIMKWZMGJRBS-UHFFFAOYSA-N	C12H16O3	CCCCCC1=CC(=O)C=C(C1=O)OC	P-benzoquinones	151.9934476
Seneciphylline|C10391	334.164923	-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	177.9575658
Seneciphylline|C10391	316.154323	-1	[M+H-H2O]+	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	174.8413507
Seneciphylline|C10391	356.146923	-1	[M+Na]+	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	181.6688902
Seneciphylline|C10391	351.191523	-1	[M+NH4]+	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	180.841127
Pseudohypericin|C10392	521.0867322	-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	215.4952653
Pseudohypericin|C10392	503.0761322	-1	[M+H-H2O]+	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	213.6474871
Pseudohypericin|C10392	543.0687322	-1	[M+Na]+	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	217.6599936
Pseudohypericin|C10392	538.1133322	-1	[M+NH4]+	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	217.1806946
Senecivernine|C10393	336.1805731	-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	177.783448
Senecivernine|C10393	318.1699731	-1	[M+H-H2O]+	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	174.7272276
Senecivernine|C10393	358.1625731	-1	[M+Na]+	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	181.4214541
Senecivernine|C10393	353.2071731	-1	[M+NH4]+	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	180.6102269
Pseudopurpurin|C10394	301.0343027	-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	165.9167205
Pseudopurpurin|C10394	283.0237027	-1	[M+H-H2O]+	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	162.3715407
Pseudopurpurin|C10394	323.0163027	-1	[M+Na]+	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	170.1503627
Pseudopurpurin|C10394	318.0609027	-1	[M+NH4]+	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	169.2049834
Purpurin|C10395	257.0444734	-1	[M+H]+	BBNQQADTFFCFGB-UHFFFAOYSA-N	C14H8O5	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3O)O)O	Hydroxyanthraquinones	156.1298671
Purpurin|C10395	239.0338734	-1	[M+H-H2O]+	BBNQQADTFFCFGB-UHFFFAOYSA-N	C14H8O5	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3O)O)O	Hydroxyanthraquinones	152.2373812
Purpurin|C10395	279.0264734	-1	[M+Na]+	BBNQQADTFFCFGB-UHFFFAOYSA-N	C14H8O5	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3O)O)O	Hydroxyanthraquinones	160.7889563
Purpurin|C10395	274.0710734	-1	[M+NH4]+	BBNQQADTFFCFGB-UHFFFAOYSA-N	C14H8O5	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3O)O)O	Hydroxyanthraquinones	159.7475292
Senkirkine|C10396	366.1911378	-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	185.8633183
Senkirkine|C10396	348.1805378	-1	[M+H-H2O]+	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	182.9921222
Senkirkine|C10396	388.1731378	-1	[M+Na]+	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	189.2764274
Senkirkine|C10396	383.2177378	-1	[M+NH4]+	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	188.5158038
Purpurin 1-methyl ether|C10397	271.0601235	-1	[M+H]+	NLORVHQRZMJFEZ-UHFFFAOYSA-N	C15H10O5	COC1=C(C=C(C2=C1C(=O)C3=CC=CC=C3C2=O)O)O	Hydroxyanthraquinones	159.6517101
Purpurin 1-methyl ether|C10397	253.0495235	-1	[M+H-H2O]+	NLORVHQRZMJFEZ-UHFFFAOYSA-N	C15H10O5	COC1=C(C=C(C2=C1C(=O)C3=CC=CC=C3C2=O)O)O	Hydroxyanthraquinones	155.8662025
Purpurin 1-methyl ether|C10397	293.0421235	-1	[M+Na]+	NLORVHQRZMJFEZ-UHFFFAOYSA-N	C15H10O5	COC1=C(C=C(C2=C1C(=O)C3=CC=CC=C3C2=O)O)O	Hydroxyanthraquinones	164.1797397
Purpurin 1-methyl ether|C10397	288.0867235	-1	[M+NH4]+	NLORVHQRZMJFEZ-UHFFFAOYSA-N	C15H10O5	COC1=C(C=C(C2=C1C(=O)C3=CC=CC=C3C2=O)O)O	Hydroxyanthraquinones	163.1679013
Ramentaceone|C10398	189.0546442	-1	[M+H]+	OZUSCVSONBBWOR-UHFFFAOYSA-N	C11H8O3	CC1=CC(=C2C(=O)C=CC(=O)C2=C1)O	Naphthoquinones	138.8204002
Ramentaceone|C10398	171.0440442	-1	[M+H-H2O]+	OZUSCVSONBBWOR-UHFFFAOYSA-N	C11H8O3	CC1=CC(=C2C(=O)C=CC(=O)C2=C1)O	Naphthoquinones	134.3930129
Ramentaceone|C10398	211.0366442	-1	[M+Na]+	OZUSCVSONBBWOR-UHFFFAOYSA-N	C11H8O3	CC1=CC(=C2C(=O)C=CC(=O)C2=C1)O	Naphthoquinones	144.1361398
Ramentaceone|C10398	206.0812442	-1	[M+NH4]+	OZUSCVSONBBWOR-UHFFFAOYSA-N	C11H8O3	CC1=CC(=C2C(=O)C=CC(=O)C2=C1)O	Naphthoquinones	142.946335
Rapanone|C10399	323.2217097	-1	[M+H]+	AMKNOBHCKRZHIO-UHFFFAOYSA-N	C19H30O4	CCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O	P-benzoquinones	185.6602125
Rapanone|C10399	305.2111097	-1	[M+H-H2O]+	AMKNOBHCKRZHIO-UHFFFAOYSA-N	C19H30O4	CCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O	P-benzoquinones	182.7074675
Rapanone|C10399	345.2037097	-1	[M+Na]+	AMKNOBHCKRZHIO-UHFFFAOYSA-N	C19H30O4	CCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O	P-benzoquinones	189.1756871
Rapanone|C10399	340.2483097	-1	[M+NH4]+	AMKNOBHCKRZHIO-UHFFFAOYSA-N	C19H30O4	CCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O	P-benzoquinones	188.3917199
Supinidine|C10400	140.1070141	-1	[M+H]+	XMJAZPFSQQKHEG-QMMMGPOBSA-N	C8H13NO	C1C[C@H]2C(=CCN2C1)CO	Alkaloids and derivatives	129.5477827
Supinidine|C10400	122.0964141	-1	[M+H-H2O]+	XMJAZPFSQQKHEG-QMMMGPOBSA-N	C8H13NO	C1C[C@H]2C(=CCN2C1)CO	Alkaloids and derivatives	124.8450729
Supinidine|C10400	162.0890141	-1	[M+Na]+	XMJAZPFSQQKHEG-QMMMGPOBSA-N	C8H13NO	C1C[C@H]2C(=CCN2C1)CO	Alkaloids and derivatives	135.2032433
Supinidine|C10400	157.1336141	-1	[M+NH4]+	XMJAZPFSQQKHEG-QMMMGPOBSA-N	C8H13NO	C1C[C@H]2C(=CCN2C1)CO	Alkaloids and derivatives	133.9365104
Rhein|C10401	285.039388	-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	162.5240866
Rhein|C10401	267.028788	-1	[M+H-H2O]+	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	158.8578923
Rhein|C10401	307.021388	-1	[M+Na]+	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	166.9059836
Rhein|C10401	302.065988	-1	[M+NH4]+	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	165.9271334
Rubiadin|C10402	255.0652089	-1	[M+H]+	IRZTUXPRIUZXMP-UHFFFAOYSA-N	C15H10O4	CC1=C(C=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O	Hydroxyanthraquinones	156.0055109
Rubiadin|C10402	237.0546089	-1	[M+H-H2O]+	IRZTUXPRIUZXMP-UHFFFAOYSA-N	C15H10O4	CC1=C(C=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O	Hydroxyanthraquinones	152.0621726
Rubiadin|C10402	277.0472089	-1	[M+Na]+	IRZTUXPRIUZXMP-UHFFFAOYSA-N	C15H10O4	CC1=C(C=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O	Hydroxyanthraquinones	160.7269737
Rubiadin|C10402	272.0918089	-1	[M+NH4]+	IRZTUXPRIUZXMP-UHFFFAOYSA-N	C15H10O4	CC1=C(C=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O	Hydroxyanthraquinones	159.6714571
Sennoside A|C10404	863.2029439	-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	268.8706535
Sennoside A|C10404	845.1923439	-1	[M+H-H2O]+	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	269.1020557
Sennoside A|C10404	885.1849439	-1	[M+Na]+	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	268.5218354
Sennoside A|C10404	880.2295439	-1	[M+NH4]+	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	268.6067991
Tectoquinone|C10405	223.0753796	-1	[M+H]+	NJWGQARXZDRHCD-UHFFFAOYSA-N	C15H10O2	CC1=CC2=C(C=C1)C(=O)C3=CC=CC=C3C2=O	Anthraquinones	147.9436165
Tectoquinone|C10405	205.0647796	-1	[M+H-H2O]+	NJWGQARXZDRHCD-UHFFFAOYSA-N	C15H10O2	CC1=CC2=C(C=C1)C(=O)C3=CC=CC=C3C2=O	Anthraquinones	143.7045271
Tectoquinone|C10405	245.0573796	-1	[M+Na]+	NJWGQARXZDRHCD-UHFFFAOYSA-N	C15H10O2	CC1=CC2=C(C=C1)C(=O)C3=CC=CC=C3C2=O	Anthraquinones	153.0279298
Tectoquinone|C10405	240.1019796	-1	[M+NH4]+	NJWGQARXZDRHCD-UHFFFAOYSA-N	C15H10O2	CC1=CC2=C(C=C1)C(=O)C3=CC=CC=C3C2=O	Anthraquinones	151.8904432
Tricrozarin A|C10406	295.0448674	-1	[M+H]+	RKJCLPSFLUKWQY-UHFFFAOYSA-N	C13H10O8	COC1=C(C(=O)C2=C(C1=O)C(=C3C(=C2O)OCO3)O)OC	Naphthoquinones	163.3958602
Tricrozarin A|C10406	277.0342674	-1	[M+H-H2O]+	RKJCLPSFLUKWQY-UHFFFAOYSA-N	C13H10O8	COC1=C(C(=O)C2=C(C1=O)C(=C3C(=C2O)OCO3)O)OC	Naphthoquinones	159.9021377
Tricrozarin A|C10406	317.0268674	-1	[M+Na]+	RKJCLPSFLUKWQY-UHFFFAOYSA-N	C13H10O8	COC1=C(C(=O)C2=C(C1=O)C(=C3C(=C2O)OCO3)O)OC	Naphthoquinones	167.5669514
Tricrozarin A|C10406	312.0714674	-1	[M+NH4]+	RKJCLPSFLUKWQY-UHFFFAOYSA-N	C13H10O8	COC1=C(C(=O)C2=C(C1=O)C(=C3C(=C2O)OCO3)O)OC	Naphthoquinones	166.6356483
Ventinone A|C10407	315.0863383	-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	170.8210094
Ventinone A|C10407	297.0757383	-1	[M+H-H2O]+	LYCLASMOMOWSCE-UHFFFAOYSA-N	C17H14O6	CC1=C(C2=C(C(=C1C)O)C(=O)C3=C(C=C(C=C3C2=O)OC)O)O	Anthraquinones	167.4555729
Ventinone A|C10407	337.0683383	-1	[M+Na]+	LYCLASMOMOWSCE-UHFFFAOYSA-N	C17H14O6	CC1=C(C2=C(C(=C1C)O)C(=O)C3=C(C=C(C=C3C2=O)OC)O)O	Anthraquinones	174.8353889
Ventinone A|C10407	332.1129383	-1	[M+NH4]+	LYCLASMOMOWSCE-UHFFFAOYSA-N	C17H14O6	CC1=C(C2=C(C(=C1C)O)C(=O)C3=C(C=C(C=C3C2=O)OC)O)O	Anthraquinones	173.9394221
Symlandine|C10408	382.222438	-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	191.683301
Symlandine|C10408	364.211838	-1	[M+H-H2O]+	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	189.3402215
Symlandine|C10408	404.204438	-1	[M+Na]+	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	194.4533168
Symlandine|C10408	399.249038	-1	[M+NH4]+	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	193.8375128
Triangularine|C10410	336.1805731	-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	180.5169311
Triangularine|C10410	318.1699731	-1	[M+H-H2O]+	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	177.7286824
Triangularine|C10410	358.1625731	-1	[M+Na]+	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	183.829184
Triangularine|C10410	353.2071731	-1	[M+NH4]+	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	183.0912605
Tussilagine|C10411	200.1281435	-1	[M+H]+	LADVYSUMGRTFSZ-QXFUBDJGSA-N	C10H17NO3	C[C@]1(CN2CCC[C@H]2[C@@H]1C(=O)OC)O	Pyrrolizidines	143.5007808
Tussilagine|C10411	182.1175435	-1	[M+H-H2O]+	LADVYSUMGRTFSZ-QXFUBDJGSA-N	C10H17NO3	C[C@]1(CN2CCC[C@H]2[C@@H]1C(=O)OC)O	Pyrrolizidines	139.4125366
Tussilagine|C10411	222.1101435	-1	[M+Na]+	LADVYSUMGRTFSZ-QXFUBDJGSA-N	C10H17NO3	C[C@]1(CN2CCC[C@H]2[C@@H]1C(=O)OC)O	Pyrrolizidines	148.4022528
Tussilagine|C10411	217.1547435	-1	[M+NH4]+	LADVYSUMGRTFSZ-QXFUBDJGSA-N	C10H17NO3	C[C@]1(CN2CCC[C@H]2[C@@H]1C(=O)OC)O	Pyrrolizidines	147.3058614
Uplandicine|C10412	358.1860524	-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	182.4111872
Uplandicine|C10412	340.1754524	-1	[M+H-H2O]+	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	179.8264635
Uplandicine|C10412	380.1680524	-1	[M+Na]+	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	185.4748024
Uplandicine|C10412	375.2126524	-1	[M+NH4]+	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	184.7929463
Dalbergin|C10414	269.080859	-1	[M+H]+	AZELSOYQOIUPBZ-UHFFFAOYSA-N	C16H12O4	COC1=C(C=C2C(=CC(=O)OC2=C1)C3=CC=CC=C3)O	Neoflavones	160.2229126
Dalbergin|C10414	251.070259	-1	[M+H-H2O]+	AZELSOYQOIUPBZ-UHFFFAOYSA-N	C16H12O4	COC1=C(C=C2C(=CC(=O)OC2=C1)C3=CC=CC=C3)O	Neoflavones	156.3122423
Dalbergin|C10414	291.062859	-1	[M+Na]+	AZELSOYQOIUPBZ-UHFFFAOYSA-N	C16H12O4	COC1=C(C=C2C(=CC(=O)OC2=C1)C3=CC=CC=C3)O	Neoflavones	164.9038682
Dalbergin|C10414	286.107459	-1	[M+NH4]+	AZELSOYQOIUPBZ-UHFFFAOYSA-N	C16H12O4	COC1=C(C=C2C(=CC(=O)OC2=C1)C3=CC=CC=C3)O	Neoflavones	163.8575424
(+-)-Dalbergioidin|C10415	289.0706882	-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	165.9451567
(+-)-Dalbergioidin|C10415	271.0600882	-1	[M+H-H2O]+	WNHXBLZBOWXNQO-UHFFFAOYSA-N	C15H12O6	C1C(C(=O)C2=C(C=C(C=C2O1)O)O)C3=C(C=C(C=C3)O)O	Isoflavanones	162.2483402
(+-)-Dalbergioidin|C10415	311.0526882	-1	[M+Na]+	WNHXBLZBOWXNQO-UHFFFAOYSA-N	C15H12O6	C1C(C(=O)C2=C(C=C(C=C2O1)O)O)C3=C(C=C(C=C3)O)O	Isoflavanones	170.3642453
(+-)-Dalbergioidin|C10415	306.0972882	-1	[M+NH4]+	WNHXBLZBOWXNQO-UHFFFAOYSA-N	C15H12O6	C1C(C(=O)C2=C(C=C(C=C2O1)O)O)C3=C(C=C(C=C3)O)O	Isoflavanones	169.3770288
Dalpanin|C10416	535.1810266	-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	226.0248318
Dalpanin|C10416	517.1704266	-1	[M+H-H2O]+	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	224.1911854
Dalpanin|C10416	557.1630266	-1	[M+Na]+	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	228.174428
Dalpanin|C10416	552.2076266	-1	[M+NH4]+	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	227.6983361
Deguelin|C10417	395.1489386	-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	196.442492
Deguelin|C10417	377.1383386	-1	[M+H-H2O]+	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	193.5618622
Deguelin|C10417	417.1309386	-1	[M+Na]+	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	199.8666621
Deguelin|C10417	412.1755386	-1	[M+NH4]+	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	199.1035865
5-Deoxykievitone|C10418	341.1383739	-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	182.7374889
5-Deoxykievitone|C10418	323.1277739	-1	[M+H-H2O]+	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	179.4810438
5-Deoxykievitone|C10418	363.1203739	-1	[M+Na]+	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	186.6193284
5-Deoxykievitone|C10418	358.1649739	-1	[M+NH4]+	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	185.7531892
Ferreirin|C10419	303.0863383	-1	[M+H]+	CBEPNYOFLRIAGR-UHFFFAOYSA-N	C16H14O6	COC1=CC(=C(C=C1)C2COC3=CC(=CC(=C3C2=O)O)O)O	4'-O-methylated isoflavonoids	169.928579
Ferreirin|C10419	285.0757383	-1	[M+H-H2O]+	CBEPNYOFLRIAGR-UHFFFAOYSA-N	C16H14O6	COC1=CC(=C(C=C1)C2COC3=CC(=CC(=C3C2=O)O)O)O	4'-O-methylated isoflavonoids	166.344573
Ferreirin|C10419	325.0683383	-1	[M+Na]+	CBEPNYOFLRIAGR-UHFFFAOYSA-N	C16H14O6	COC1=CC(=C(C=C1)C2COC3=CC(=CC(=C3C2=O)O)O)O	4'-O-methylated isoflavonoids	174.2096544
Ferreirin|C10419	320.1129383	-1	[M+NH4]+	CBEPNYOFLRIAGR-UHFFFAOYSA-N	C16H14O6	COC1=CC(=C(C=C1)C2COC3=CC(=CC(=C3C2=O)O)O)O	4'-O-methylated isoflavonoids	173.2535782
Genistein 8-C-glucoside|C10420	433.112947	-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	203.0836952
Genistein 8-C-glucoside|C10420	415.102347	-1	[M+H-H2O]+	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	200.4472659
Genistein 8-C-glucoside|C10420	455.094947	-1	[M+Na]+	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	206.2076892
Genistein 8-C-glucoside|C10420	450.139547	-1	[M+NH4]+	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	205.5124794
Glabridin|C10421	325.1434593	-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	179.9164775
Glabridin|C10421	307.1328593	-1	[M+H-H2O]+	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	176.4883911
Glabridin|C10421	347.1254593	-1	[M+Na]+	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	184.0084982
Glabridin|C10421	342.1700593	-1	[M+NH4]+	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	183.0949159
(-)-Glyceollin II|C10422	339.1227238	-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	182.1302524
(-)-Glyceollin II|C10422	321.1121238	-1	[M+H-H2O]+	DDJVLBCETGUEBO-AZUAARDMSA-N	C20H18O5	CC1(C=CC2=CC3=C(C=C2O1)OC[C@@]4([C@H]3OC5=C4C=CC(=C5)O)O)C	Pterocarpans	178.8009098
(-)-Glyceollin II|C10422	361.1047238	-1	[M+Na]+	DDJVLBCETGUEBO-AZUAARDMSA-N	C20H18O5	CC1(C=CC2=CC3=C(C=C2O1)OC[C@@]4([C@H]3OC5=C4C=CC(=C5)O)O)C	Pterocarpans	186.1014466
(-)-Glyceollin II|C10422	356.1493238	-1	[M+NH4]+	DDJVLBCETGUEBO-AZUAARDMSA-N	C20H18O5	CC1(C=CC2=CC3=C(C=C2O1)OC[C@@]4([C@H]3OC5=C4C=CC(=C5)O)O)C	Pterocarpans	185.2151291
Hildecarpin|C10424	331.0812529	-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	176.0058874
Hildecarpin|C10424	313.0706529	-1	[M+H-H2O]+	DQXBSJMCLQLJKV-DLBZAZTESA-N	C17H14O7	COC1=C(C=C2C(=C1)[C@H]3[C@@](CO2)(C4=CC5=C(C=C4O3)OCO5)O)O	Pterocarpans	172.6306424
Hildecarpin|C10424	353.0632529	-1	[M+Na]+	DQXBSJMCLQLJKV-DLBZAZTESA-N	C17H14O7	COC1=C(C=C2C(=C1)[C@H]3[C@@](CO2)(C4=CC5=C(C=C4O3)OCO5)O)O	Pterocarpans	180.0318902
Hildecarpin|C10424	348.1078529	-1	[M+NH4]+	DQXBSJMCLQLJKV-DLBZAZTESA-N	C17H14O7	COC1=C(C=C2C(=C1)[C@H]3[C@@](CO2)(C4=CC5=C(C=C4O3)OCO5)O)O	Pterocarpans	179.1333356
Hispaglabridin A|C10425	393.2060596	-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	200.3803802
Hispaglabridin A|C10425	375.1954596	-1	[M+H-H2O]+	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	197.5374021
Hispaglabridin A|C10425	415.1880596	-1	[M+Na]+	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	203.7612125
Hispaglabridin A|C10425	410.2326596	-1	[M+NH4]+	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	203.0076548
1'-Acetoxychavicol acetate|C10426	235.096509	-1	[M+H]+	JAMQIUWGGBSIKZ-ZDUSSCGKSA-N	C13H14O4	CC(=O)OC1=CC=C(C=C1)[C@H](C=C)OC(=O)C	Phenol esters	153.8612192
1'-Acetoxychavicol acetate|C10426	217.085909	-1	[M+H-H2O]+	JAMQIUWGGBSIKZ-ZDUSSCGKSA-N	C13H14O4	CC(=O)OC1=CC=C(C=C1)[C@H](C=C)OC(=O)C	Phenol esters	150.0437307
1'-Acetoxychavicol acetate|C10426	257.078509	-1	[M+Na]+	JAMQIUWGGBSIKZ-ZDUSSCGKSA-N	C13H14O4	CC(=O)OC1=CC=C(C=C1)[C@H](C=C)OC(=O)C	Phenol esters	158.4309747
1'-Acetoxychavicol acetate|C10426	252.123109	-1	[M+NH4]+	JAMQIUWGGBSIKZ-ZDUSSCGKSA-N	C13H14O4	CC(=O)OC1=CC=C(C=C1)[C@H](C=C)OC(=O)C	Phenol esters	157.4094748
1'-Acetoxyeugenol acetate|C10427	265.1070737	-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	161.5710501
1'-Acetoxyeugenol acetate|C10427	247.0964737	-1	[M+H-H2O]+	NKRBAUXTIWONOV-LBPRGKRZSA-N	C14H16O5	CC(=O)OC1=C(C=C(C=C1)[C@H](C=C)OC(=O)C)OC	Phenol esters	157.9967611
1'-Acetoxyeugenol acetate|C10427	287.0890737	-1	[M+Na]+	NKRBAUXTIWONOV-LBPRGKRZSA-N	C14H16O5	CC(=O)OC1=C(C=C(C=C1)[C@H](C=C)OC(=O)C)OC	Phenol esters	165.8430224
1'-Acetoxyeugenol acetate|C10427	282.1336737	-1	[M+NH4]+	NKRBAUXTIWONOV-LBPRGKRZSA-N	C14H16O5	CC(=O)OC1=C(C=C(C=C1)[C@H](C=C)OC(=O)C)OC	Phenol esters	164.8887365
Anethole|C10428	149.0961151	-1	[M+H]+	RUVINXPYWBROJD-ONEGZZNKSA-N	C10H12O	C/C=C/C1=CC=C(C=C1)OC	Anisoles	129.7474762
Anethole|C10428	131.0855151	-1	[M+H-H2O]+	RUVINXPYWBROJD-ONEGZZNKSA-N	C10H12O	C/C=C/C1=CC=C(C=C1)OC	Anisoles	125.0861715
Anethole|C10428	171.0781151	-1	[M+Na]+	RUVINXPYWBROJD-ONEGZZNKSA-N	C10H12O	C/C=C/C1=CC=C(C=C1)OC	Anisoles	135.3521502
Anethole|C10428	166.1227151	-1	[M+NH4]+	RUVINXPYWBROJD-ONEGZZNKSA-N	C10H12O	C/C=C/C1=CC=C(C=C1)OC	Anisoles	134.0968885
Apiole|C10429	223.096509	-1	[M+H]+	QQRSPHJOOXUALR-UHFFFAOYSA-N	C12H14O4	COC1=C2C(=C(C(=C1)CC=C)OC)OCO2	Benzodioxoles	148.0782116
Apiole|C10429	205.085909	-1	[M+H-H2O]+	QQRSPHJOOXUALR-UHFFFAOYSA-N	C12H14O4	COC1=C2C(=C(C(=C1)CC=C)OC)OCO2	Benzodioxoles	143.9707413
Apiole|C10429	245.078509	-1	[M+Na]+	QQRSPHJOOXUALR-UHFFFAOYSA-N	C12H14O4	COC1=C2C(=C(C(=C1)CC=C)OC)OCO2	Benzodioxoles	153.0019542
Apiole|C10429	240.123109	-1	[M+NH4]+	QQRSPHJOOXUALR-UHFFFAOYSA-N	C12H14O4	COC1=C2C(=C(C(=C1)CC=C)OC)OCO2	Benzodioxoles	151.9006555
beta-Asarone|C10430	209.1172445	-1	[M+H]+	RKFAZBXYICVSKP-WAYWQWQTSA-N	C12H16O3	C/C=C\C1=CC(=C(C=C1OC)OC)OC	Anisoles	146.448628
beta-Asarone|C10430	191.1066445	-1	[M+H-H2O]+	RKFAZBXYICVSKP-WAYWQWQTSA-N	C12H16O3	C/C=C\C1=CC(=C(C=C1OC)OC)OC	Anisoles	142.3388253
beta-Asarone|C10430	231.0992445	-1	[M+Na]+	RKFAZBXYICVSKP-WAYWQWQTSA-N	C12H16O3	C/C=C\C1=CC(=C(C=C1OC)OC)OC	Anisoles	151.3767514
beta-Asarone|C10430	226.1438445	-1	[M+NH4]+	RKFAZBXYICVSKP-WAYWQWQTSA-N	C12H16O3	C/C=C\C1=CC(=C(C=C1OC)OC)OC	Anisoles	150.274319
Caffeic acid 3-glucoside|C10431	343.1023823	-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	178.5065631
Caffeic acid 3-glucoside|C10431	325.0917823	-1	[M+H-H2O]+	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	175.5332984
Caffeic acid 3-glucoside|C10431	365.0843823	-1	[M+Na]+	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	182.0414373
Caffeic acid 3-glucoside|C10431	360.1289823	-1	[M+NH4]+	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	181.2536381
1-Caffeoyl-4-deoxyquinic acid|C10432	339.1074677	-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	177.4530925
1-Caffeoyl-4-deoxyquinic acid|C10432	321.0968677	-1	[M+H-H2O]+	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	174.4412941
1-Caffeoyl-4-deoxyquinic acid|C10432	361.0894677	-1	[M+Na]+	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	181.0352031
1-Caffeoyl-4-deoxyquinic acid|C10432	356.1340677	-1	[M+NH4]+	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	180.2367367
1-Caffeoyl-beta-D-glucose|C10433	343.1023823	-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	179.5872779
1-Caffeoyl-beta-D-glucose|C10433	325.0917823	-1	[M+H-H2O]+	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	176.5373553
1-Caffeoyl-beta-D-glucose|C10433	365.0843823	-1	[M+Na]+	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	183.2152981
1-Caffeoyl-beta-D-glucose|C10433	360.1289823	-1	[M+NH4]+	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	182.4065424
5-O-Caffeoylshikimic acid|C10434	337.0918176	-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	177.9062285
5-O-Caffeoylshikimic acid|C10434	319.0812176	-1	[M+H-H2O]+	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	174.842265
5-O-Caffeoylshikimic acid|C10434	359.0738176	-1	[M+Na]+	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	181.551707
5-O-Caffeoylshikimic acid|C10434	354.1184176	-1	[M+NH4]+	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	180.7389856
Carpacin|C10435	193.0859443	-1	[M+H]+	OTRFVHWXENKCEG-ONEGZZNKSA-N	C11H12O3	C/C=C/C1=CC2=C(C=C1OC)OCO2	Benzodioxoles	140.0465821
Carpacin|C10435	175.0753443	-1	[M+H-H2O]+	OTRFVHWXENKCEG-ONEGZZNKSA-N	C11H12O3	C/C=C/C1=CC2=C(C=C1OC)OCO2	Benzodioxoles	135.6444322
Carpacin|C10435	215.0679443	-1	[M+Na]+	OTRFVHWXENKCEG-ONEGZZNKSA-N	C11H12O3	C/C=C/C1=CC2=C(C=C1OC)OCO2	Benzodioxoles	145.3315891
Carpacin|C10435	210.1125443	-1	[M+NH4]+	OTRFVHWXENKCEG-ONEGZZNKSA-N	C11H12O3	C/C=C/C1=CC2=C(C=C1OC)OCO2	Benzodioxoles	144.1487046
Centrolobine|C10436	313.1798448	-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	181.575817
Centrolobine|C10436	295.1692448	-1	[M+H-H2O]+	VKLGDLFSGNHXAV-UXHICEINSA-N	C20H24O3	COC1=CC=C(C=C1)[C@@H]2CCC[C@@H](O2)CCC3=CC=C(C=C3)O	Linear diarylheptanoids	178.1176174
Centrolobine|C10436	335.1618448	-1	[M+Na]+	VKLGDLFSGNHXAV-UXHICEINSA-N	C20H24O3	COC1=CC=C(C=C1)[C@@H]2CCC[C@@H](O2)CCC3=CC=C(C=C3)O	Linear diarylheptanoids	185.7049703
Centrolobine|C10436	330.2064448	-1	[M+NH4]+	VKLGDLFSGNHXAV-UXHICEINSA-N	C20H24O3	COC1=CC=C(C=C1)[C@@H]2CCC[C@@H](O2)CCC3=CC=C(C=C3)O	Linear diarylheptanoids	184.7829824
Chicoric acid|C10437	475.0871262	-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	205.4215625
Chicoric acid|C10437	457.0765262	-1	[M+H-H2O]+	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	203.3371611
Chicoric acid|C10437	497.0691262	-1	[M+Na]+	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	207.8720001
Chicoric acid|C10437	492.1137262	-1	[M+NH4]+	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	207.3285978
4'-Cinnamoylmussatioside|C10439	709.2702357	-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	251.9540675
4'-Cinnamoylmussatioside|C10439	691.2596357	-1	[M+H-H2O]+	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	251.6185686
4'-Cinnamoylmussatioside|C10439	731.2522357	-1	[M+Na]+	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	252.286712
4'-Cinnamoylmussatioside|C10439	726.2968357	-1	[M+NH4]+	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	252.2190709
4-p-Coumaroylquinic acid|C10441	339.1074677	-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	178.3632336
4-p-Coumaroylquinic acid|C10441	321.0968677	-1	[M+H-H2O]+	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	175.3892176
4-p-Coumaroylquinic acid|C10441	361.0894677	-1	[M+Na]+	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	181.8992343
4-p-Coumaroylquinic acid|C10441	356.1340677	-1	[M+NH4]+	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	181.1111614
Curcumin|C10443	369.1332885	-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	192.1819178
Curcumin|C10443	351.1226885	-1	[M+H-H2O]+	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	188.9071366
Curcumin|C10443	391.1152885	-1	[M+Na]+	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	196.0854201
Curcumin|C10443	386.1598885	-1	[M+NH4]+	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	195.2144645
3'-Demethoxypiplartine|C10444	288.1230582	-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	167.7579627
3'-Demethoxypiplartine|C10444	270.1124582	-1	[M+H-H2O]+	GZWWKXIXYHBDDX-VQHVLOKHSA-N	C16H17NO4	COC1=C(C=C(C=C1)/C=C/C(=O)N2CCC=CC2=O)OC	Cinnamic acids and derivatives	164.1788644
3'-Demethoxypiplartine|C10444	310.1050582	-1	[M+Na]+	GZWWKXIXYHBDDX-VQHVLOKHSA-N	C16H17NO4	COC1=C(C=C(C=C1)/C=C/C(=O)N2CCC=CC2=O)OC	Cinnamic acids and derivatives	172.0338363
3'-Demethoxypiplartine|C10444	305.1496582	-1	[M+NH4]+	GZWWKXIXYHBDDX-VQHVLOKHSA-N	C16H17NO4	COC1=C(C=C(C=C1)/C=C/C(=O)N2CCC=CC2=O)OC	Cinnamic acids and derivatives	171.0788581
1,3-Dicaffeoylquinic acid|C10445	517.1340764	-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	214.6966495
1,3-Dicaffeoylquinic acid|C10445	499.1234764	-1	[M+H-H2O]+	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	213.0650493
1,3-Dicaffeoylquinic acid|C10445	539.1160764	-1	[M+Na]+	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	216.597087
1,3-Dicaffeoylquinic acid|C10445	534.1606764	-1	[M+NH4]+	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	216.1774059
Diferulic acid|C10446	387.1074677	-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	191.7869949
Diferulic acid|C10446	369.0968677	-1	[M+H-H2O]+	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	188.8613793
Diferulic acid|C10446	409.0894677	-1	[M+Na]+	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	195.26424
Diferulic acid|C10446	404.1340677	-1	[M+NH4]+	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	194.489377
3,4-Dihydroxyphenylpropanoate|C10447	183.0652089	-1	[M+H]+	DZAUWHJDUNRCTF-UHFFFAOYSA-N	C9H10O4	C1=CC(=C(C=C1CCC(=O)O)O)O	Phenylpropanoic acids	139.6073267
3,4-Dihydroxyphenylpropanoate|C10447	165.0546089	-1	[M+H-H2O]+	DZAUWHJDUNRCTF-UHFFFAOYSA-N	C9H10O4	C1=CC(=C(C=C1CCC(=O)O)O)O	Phenylpropanoic acids	135.3938866
3,4-Dihydroxyphenylpropanoate|C10447	205.0472089	-1	[M+Na]+	DZAUWHJDUNRCTF-UHFFFAOYSA-N	C9H10O4	C1=CC(=C(C=C1CCC(=O)O)O)O	Phenylpropanoic acids	144.6623138
3,4-Dihydroxyphenylpropanoate|C10447	200.0918089	-1	[M+NH4]+	DZAUWHJDUNRCTF-UHFFFAOYSA-N	C9H10O4	C1=CC(=C(C=C1CCC(=O)O)O)O	Phenylpropanoic acids	143.5312512
Dihydroconiferyl alcohol|C10448	183.1015944	-1	[M+H]+	MWOMNLDJNQWJMK-UHFFFAOYSA-N	C10H14O3	COC1=C(C=CC(=C1)CCCO)O	Methoxyphenols	140.7431799
Dihydroconiferyl alcohol|C10448	165.0909944	-1	[M+H-H2O]+	MWOMNLDJNQWJMK-UHFFFAOYSA-N	C10H14O3	COC1=C(C=CC(=C1)CCCO)O	Methoxyphenols	136.5223843
Dihydroconiferyl alcohol|C10448	205.0835944	-1	[M+Na]+	MWOMNLDJNQWJMK-UHFFFAOYSA-N	C10H14O3	COC1=C(C=CC(=C1)CCCO)O	Methoxyphenols	145.8072228
Dihydroconiferyl alcohol|C10448	200.1281944	-1	[M+NH4]+	MWOMNLDJNQWJMK-UHFFFAOYSA-N	C10H14O3	COC1=C(C=CC(=C1)CCCO)O	Methoxyphenols	144.6741112
Dillapiole|C10449	223.096509	-1	[M+H]+	LIKYNOPXHGPMIH-UHFFFAOYSA-N	C12H14O4	COC1=C(C2=C(C=C1CC=C)OCO2)OC	Benzodioxoles	148.0996176
Dillapiole|C10449	205.085909	-1	[M+H-H2O]+	LIKYNOPXHGPMIH-UHFFFAOYSA-N	C12H14O4	COC1=C(C2=C(C=C1CC=C)OCO2)OC	Benzodioxoles	143.9974195
Dillapiole|C10449	245.078509	-1	[M+Na]+	LIKYNOPXHGPMIH-UHFFFAOYSA-N	C12H14O4	COC1=C(C2=C(C=C1CC=C)OCO2)OC	Benzodioxoles	153.0168669
Dillapiole|C10449	240.123109	-1	[M+NH4]+	LIKYNOPXHGPMIH-UHFFFAOYSA-N	C12H14O4	COC1=C(C2=C(C=C1CC=C)OCO2)OC	Benzodioxoles	151.9170376
Echinacoside|C10450	787.2655442	-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	259.5727194
Echinacoside|C10450	769.2549442	-1	[M+H-H2O]+	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	259.5595583
Echinacoside|C10450	809.2475442	-1	[M+Na]+	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	259.5165059
Echinacoside|C10450	804.2921442	-1	[M+NH4]+	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	259.5360788
Elemicin|C10451	209.1172445	-1	[M+H]+	BPLQKQKXWHCZSS-UHFFFAOYSA-N	C12H16O3	COC1=CC(=CC(=C1OC)OC)CC=C	Anisoles	146.5454682
Elemicin|C10451	191.1066445	-1	[M+H-H2O]+	BPLQKQKXWHCZSS-UHFFFAOYSA-N	C12H16O3	COC1=CC(=CC(=C1OC)OC)CC=C	Anisoles	142.4608077
Elemicin|C10451	231.0992445	-1	[M+Na]+	BPLQKQKXWHCZSS-UHFFFAOYSA-N	C12H16O3	COC1=CC(=CC(=C1OC)OC)CC=C	Anisoles	151.4427492
Elemicin|C10451	226.1438445	-1	[M+NH4]+	BPLQKQKXWHCZSS-UHFFFAOYSA-N	C12H16O3	COC1=CC(=CC(=C1OC)OC)CC=C	Anisoles	150.3472841
Estragole|C10452	149.0961151	-1	[M+H]+	ZFMSMUAANRJZFM-UHFFFAOYSA-N	C10H12O	COC1=CC=C(C=C1)CC=C	Anisoles	130.0239574
Estragole|C10452	131.0855151	-1	[M+H-H2O]+	ZFMSMUAANRJZFM-UHFFFAOYSA-N	C10H12O	COC1=CC=C(C=C1)CC=C	Anisoles	125.380318
Estragole|C10452	171.0781151	-1	[M+Na]+	ZFMSMUAANRJZFM-UHFFFAOYSA-N	C10H12O	COC1=CC=C(C=C1)CC=C	Anisoles	135.6069981
Estragole|C10452	166.1227151	-1	[M+NH4]+	ZFMSMUAANRJZFM-UHFFFAOYSA-N	C10H12O	COC1=CC=C(C=C1)CC=C	Anisoles	134.3566198
Eugenol|C10453	165.0910297	-1	[M+H]+	RRAFCDWBNXTKKO-UHFFFAOYSA-N	C10H12O2	COC1=C(C=CC(=C1)CC=C)O	Methoxyphenols	134.4039798
Eugenol|C10453	147.0804297	-1	[M+H-H2O]+	RRAFCDWBNXTKKO-UHFFFAOYSA-N	C10H12O2	COC1=C(C=CC(=C1)CC=C)O	Methoxyphenols	129.9029115
Eugenol|C10453	187.0730297	-1	[M+Na]+	RRAFCDWBNXTKKO-UHFFFAOYSA-N	C10H12O2	COC1=C(C=CC(=C1)CC=C)O	Methoxyphenols	139.8116612
Eugenol|C10453	182.1176297	-1	[M+NH4]+	RRAFCDWBNXTKKO-UHFFFAOYSA-N	C10H12O2	COC1=C(C=CC(=C1)CC=C)O	Methoxyphenols	138.6009398
Methyleugenol|C10454	179.1066798	-1	[M+H]+	ZYEMGPIYFIJGTP-UHFFFAOYSA-N	C11H14O2	COC1=C(C=C(C=C1)CC=C)OC	Dimethoxybenzenes	138.4073787
Methyleugenol|C10454	161.0960798	-1	[M+H-H2O]+	ZYEMGPIYFIJGTP-UHFFFAOYSA-N	C11H14O2	COC1=C(C=C(C=C1)CC=C)OC	Dimethoxybenzenes	134.0465764
Methyleugenol|C10454	201.0886798	-1	[M+Na]+	ZYEMGPIYFIJGTP-UHFFFAOYSA-N	C11H14O2	COC1=C(C=C(C=C1)CC=C)OC	Dimethoxybenzenes	143.6433311
Methyleugenol|C10454	196.1332798	-1	[M+NH4]+	ZYEMGPIYFIJGTP-UHFFFAOYSA-N	C11H14O2	COC1=C(C=C(C=C1)CC=C)OC	Dimethoxybenzenes	142.4713698
Fagaramide|C10455	248.1281435	-1	[M+H]+	WKWYNAMJWDRHBP-GQCTYLIASA-N	C14H17NO3	CC(C)CNC(=O)/C=C/C1=CC2=C(C=C1)OCO2	Benzodioxoles	156.2882915
Fagaramide|C10455	230.1175435	-1	[M+H-H2O]+	WKWYNAMJWDRHBP-GQCTYLIASA-N	C14H17NO3	CC(C)CNC(=O)/C=C/C1=CC2=C(C=C1)OCO2	Benzodioxoles	152.607884
Fagaramide|C10455	270.1101435	-1	[M+Na]+	WKWYNAMJWDRHBP-GQCTYLIASA-N	C14H17NO3	CC(C)CNC(=O)/C=C/C1=CC2=C(C=C1)OCO2	Benzodioxoles	160.6898282
Fagaramide|C10455	265.1547435	-1	[M+NH4]+	WKWYNAMJWDRHBP-GQCTYLIASA-N	C14H17NO3	CC(C)CNC(=O)/C=C/C1=CC2=C(C=C1)OCO2	Benzodioxoles	159.7063336
Forsythiaside|C10456	625.2127207	-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	236.8867915
Forsythiaside|C10456	607.2021207	-1	[M+H-H2O]+	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	235.9794022
Forsythiaside|C10456	647.1947207	-1	[M+Na]+	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	237.9094707
Forsythiaside|C10456	642.2393207	-1	[M+NH4]+	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	237.6870529
Homoferreirin|C10457	317.1019884	-1	[M+H]+	LMLDNMHDNFCNCW-UHFFFAOYSA-N	C17H16O6	COC1=CC(=C(C=C1)C2COC3=CC(=CC(=C3C2=O)O)O)OC	4'-O-methylated isoflavonoids	173.7232995
Homoferreirin|C10457	299.0913884	-1	[M+H-H2O]+	LMLDNMHDNFCNCW-UHFFFAOYSA-N	C17H16O6	COC1=CC(=C(C=C1)C2COC3=CC(=CC(=C3C2=O)O)O)OC	4'-O-methylated isoflavonoids	170.2369338
Homoferreirin|C10457	339.0839884	-1	[M+Na]+	LMLDNMHDNFCNCW-UHFFFAOYSA-N	C17H16O6	COC1=CC(=C(C=C1)C2COC3=CC(=CC(=C3C2=O)O)O)OC	4'-O-methylated isoflavonoids	177.8851356
Homoferreirin|C10457	334.1285884	-1	[M+NH4]+	LMLDNMHDNFCNCW-UHFFFAOYSA-N	C17H16O6	COC1=CC(=C(C=C1)C2COC3=CC(=CC(=C3C2=O)O)O)OC	4'-O-methylated isoflavonoids	176.955943
Furcatin|C10458	429.1755473	-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	201.379698
Furcatin|C10458	411.1649473	-1	[M+H-H2O]+	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	199.1390861
Furcatin|C10458	451.1575473	-1	[M+Na]+	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	204.0214836
Furcatin|C10458	446.2021473	-1	[M+NH4]+	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	203.4348853
Gingerdione|C10459	293.1747594	-1	[M+H]+	KMNVXQHNIWUUSE-UHFFFAOYSA-N	C17H24O4	CCCCCC(=O)CC(=O)CCC1=CC(=C(C=C1)O)OC	Gingerdiones	173.9501629
Gingerdione|C10459	275.1641594	-1	[M+H-H2O]+	KMNVXQHNIWUUSE-UHFFFAOYSA-N	C17H24O4	CCCCCC(=O)CC(=O)CCC1=CC(=C(C=C1)O)OC	Gingerdiones	170.6732162
Gingerdione|C10459	315.1567594	-1	[M+Na]+	KMNVXQHNIWUUSE-UHFFFAOYSA-N	C17H24O4	CCCCCC(=O)CC(=O)CCC1=CC(=C(C=C1)O)OC	Gingerdiones	177.8603037
Gingerdione|C10459	310.2013594	-1	[M+NH4]+	KMNVXQHNIWUUSE-UHFFFAOYSA-N	C17H24O4	CCCCCC(=O)CC(=O)CCC1=CC(=C(C=C1)O)OC	Gingerdiones	176.9874738
Gingerenone A|C10460	357.1696741	-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	190.4662873
Gingerenone A|C10460	339.1590741	-1	[M+H-H2O]+	FWDXZNKYDTXGOT-GQCTYLIASA-N	C21H24O5	COC1=C(C=CC(=C1)CC/C=C/C(=O)CCC2=CC(=C(C=C2)O)OC)O	Linear diarylheptanoids	187.2419384
Gingerenone A|C10460	379.1516741	-1	[M+Na]+	FWDXZNKYDTXGOT-GQCTYLIASA-N	C21H24O5	COC1=C(C=CC(=C1)CC/C=C/C(=O)CCC2=CC(=C(C=C2)O)OC)O	Linear diarylheptanoids	194.3091663
Gingerenone A|C10460	374.1962741	-1	[M+NH4]+	FWDXZNKYDTXGOT-GQCTYLIASA-N	C21H24O5	COC1=C(C=CC(=C1)CC/C=C/C(=O)CCC2=CC(=C(C=C2)O)OC)O	Linear diarylheptanoids	193.4517876
4-Hydroxyhomopterocarpin|C10461	301.1070737	-1	[M+H]+	YHSXPHNOIMTWTH-LRDDRELGSA-N	C17H16O5	COC1=CC2=C(C=C1)[C@@H]3COC4=C([C@@H]3O2)C=CC(=C4O)OC	Pterocarpans	171.0081098
4-Hydroxyhomopterocarpin|C10461	283.0964737	-1	[M+H-H2O]+	YHSXPHNOIMTWTH-LRDDRELGSA-N	C17H16O5	COC1=CC2=C(C=C1)[C@@H]3COC4=C([C@@H]3O2)C=CC(=C4O)OC	Pterocarpans	167.4337247
4-Hydroxyhomopterocarpin|C10461	323.0890737	-1	[M+Na]+	YHSXPHNOIMTWTH-LRDDRELGSA-N	C17H16O5	COC1=CC2=C(C=C1)[C@@H]3COC4=C([C@@H]3O2)C=CC(=C4O)OC	Pterocarpans	175.2779839
4-Hydroxyhomopterocarpin|C10461	318.1336737	-1	[M+NH4]+	YHSXPHNOIMTWTH-LRDDRELGSA-N	C17H16O5	COC1=CC2=C(C=C1)[C@@H]3COC4=C([C@@H]3O2)C=CC(=C4O)OC	Pterocarpans	174.3243807
[6]-Gingerol|C10462	295.1904095	-1	[M+H]+	NLDDIKRKFXEWBK-AWEZNQCLSA-N	C17H26O4	CCCCC[C@@H](CC(=O)CCC1=CC(=C(C=C1)O)OC)O	Gingerols	175.7207557
[6]-Gingerol|C10462	277.1798095	-1	[M+H-H2O]+	NLDDIKRKFXEWBK-AWEZNQCLSA-N	C17H26O4	CCCCC[C@@H](CC(=O)CCC1=CC(=C(C=C1)O)OC)O	Gingerols	172.4885284
[6]-Gingerol|C10462	317.1724095	-1	[M+Na]+	NLDDIKRKFXEWBK-AWEZNQCLSA-N	C17H26O4	CCCCC[C@@H](CC(=O)CCC1=CC(=C(C=C1)O)OC)O	Gingerols	179.5762985
[6]-Gingerol|C10462	312.2170095	-1	[M+NH4]+	NLDDIKRKFXEWBK-AWEZNQCLSA-N	C17H26O4	CCCCC[C@@H](CC(=O)CCC1=CC(=C(C=C1)O)OC)O	Gingerols	178.7157772
Grandidentatin|C10463	425.1806327	-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	199.8949924
Grandidentatin|C10463	407.1700327	-1	[M+H-H2O]+	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	197.6598519
Grandidentatin|C10463	447.1626327	-1	[M+Na]+	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	202.5302442
Grandidentatin|C10463	442.2072327	-1	[M+NH4]+	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	201.9451054
12a-Hydroxyrotenone|C10464	411.1438532	-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	199.5004332
12a-Hydroxyrotenone|C10464	393.1332532	-1	[M+H-H2O]+	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	196.7924419
12a-Hydroxyrotenone|C10464	433.1258532	-1	[M+Na]+	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	202.7133307
12a-Hydroxyrotenone|C10464	428.1704532	-1	[M+NH4]+	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	201.9979321
Iridin|C10465	523.1446411	-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	217.9091699
Iridin|C10465	505.1340411	-1	[M+H-H2O]+	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	216.0738075
Iridin|C10465	545.1266411	-1	[M+Na]+	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	220.0577638
Iridin|C10465	540.1712411	-1	[M+NH4]+	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	219.5821954
Hellicoside|C10466	657.20255	-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	238.7762428
Hellicoside|C10466	639.19195	-1	[M+H-H2O]+	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	238.05915
Hellicoside|C10466	679.18455	-1	[M+Na]+	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	239.5680703
Hellicoside|C10466	674.22915	-1	[M+NH4]+	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	239.3975532
Irilone|C10467	299.0550381	-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	167.3251447
Irilone|C10467	281.0444381	-1	[M+H-H2O]+	NUGRQNBDTZWXTP-UHFFFAOYSA-N	C16H10O6	C1OC2=C(O1)C(=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)O	Isoflavones	163.6134235
Irilone|C10467	321.0370381	-1	[M+Na]+	NUGRQNBDTZWXTP-UHFFFAOYSA-N	C16H10O6	C1OC2=C(O1)C(=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)O	Isoflavones	171.7622153
Irilone|C10467	316.0816381	-1	[M+NH4]+	NUGRQNBDTZWXTP-UHFFFAOYSA-N	C16H10O6	C1OC2=C(O1)C(=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)O	Isoflavones	170.7709648
Isochlorogenic acid b|C10468	517.1340764	-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	214.9113777
Isochlorogenic acid b|C10468	499.1234764	-1	[M+H-H2O]+	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	213.2602443
Isochlorogenic acid b|C10468	539.1160764	-1	[M+Na]+	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	216.8354982
Isochlorogenic acid b|C10468	534.1606764	-1	[M+NH4]+	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	216.4104936
Isoeugenol|C10469	165.0910297	-1	[M+H]+	BJIOGJUNALELMI-ONEGZZNKSA-N	C10H12O2	C/C=C/C1=CC(=C(C=C1)O)OC	Methoxyphenols	134.2149374
Isoeugenol|C10469	147.0804297	-1	[M+H-H2O]+	BJIOGJUNALELMI-ONEGZZNKSA-N	C10H12O2	C/C=C/C1=CC(=C(C=C1)O)OC	Methoxyphenols	129.6960117
Isoeugenol|C10469	187.0730297	-1	[M+Na]+	BJIOGJUNALELMI-ONEGZZNKSA-N	C10H12O2	C/C=C/C1=CC(=C(C=C1)O)OC	Methoxyphenols	139.6444767
Isoeugenol|C10469	182.1176297	-1	[M+NH4]+	BJIOGJUNALELMI-ONEGZZNKSA-N	C10H12O2	C/C=C/C1=CC(=C(C=C1)O)OC	Methoxyphenols	138.4288221
Isoferulic acid|C10470	195.0652089	-1	[M+H]+	QURCVMIEKCOAJU-HWKANZROSA-N	C10H10O4	COC1=C(C=C(C=C1)/C=C/C(=O)O)O	Hydroxycinnamic acids	142.1156964
Isoferulic acid|C10470	177.0546089	-1	[M+H-H2O]+	QURCVMIEKCOAJU-HWKANZROSA-N	C10H10O4	COC1=C(C=C(C=C1)/C=C/C(=O)O)O	Hydroxycinnamic acids	137.9351622
Isoferulic acid|C10470	217.0472089	-1	[M+Na]+	QURCVMIEKCOAJU-HWKANZROSA-N	C10H10O4	COC1=C(C=C(C=C1)/C=C/C(=O)O)O	Hydroxycinnamic acids	147.1298998
Isoferulic acid|C10470	212.0918089	-1	[M+NH4]+	QURCVMIEKCOAJU-HWKANZROSA-N	C10H10O4	COC1=C(C=C(C=C1)/C=C/C(=O)O)O	Hydroxycinnamic acids	146.008089
Irisolidone|C10471	315.0863383	-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	172.4152556
Irisolidone|C10471	297.0757383	-1	[M+H-H2O]+	VOOFPOMXNLNEOF-UHFFFAOYSA-N	C17H14O6	COC1=CC=C(C=C1)C2=COC3=CC(=C(C(=C3C2=O)O)OC)O	4'-O-methylisoflavones	168.8690248
Irisolidone|C10471	337.0683383	-1	[M+Na]+	VOOFPOMXNLNEOF-UHFFFAOYSA-N	C17H14O6	COC1=CC=C(C=C1)C2=COC3=CC(=C(C(=C3C2=O)O)OC)O	4'-O-methylisoflavones	176.6499698
Irisolidone|C10471	332.1129383	-1	[M+NH4]+	VOOFPOMXNLNEOF-UHFFFAOYSA-N	C17H14O6	COC1=CC=C(C=C1)C2=COC3=CC(=C(C(=C3C2=O)O)OC)O	4'-O-methylisoflavones	175.7043677
Isosafrole|C10472	163.0753796	-1	[M+H]+	VHVOLFRBFDOUSH-NSCUHMNNSA-N	C10H10O2	C/C=C/C1=CC2=C(C=C1)OCO2	Benzodioxoles	132.2906952
Isosafrole|C10472	145.0647796	-1	[M+H-H2O]+	VHVOLFRBFDOUSH-NSCUHMNNSA-N	C10H10O2	C/C=C/C1=CC2=C(C=C1)OCO2	Benzodioxoles	127.6125005
Isosafrole|C10472	185.0573796	-1	[M+Na]+	VHVOLFRBFDOUSH-NSCUHMNNSA-N	C10H10O2	C/C=C/C1=CC2=C(C=C1)OCO2	Benzodioxoles	137.914541
Isosafrole|C10472	180.1019796	-1	[M+NH4]+	VHVOLFRBFDOUSH-NSCUHMNNSA-N	C10H10O2	C/C=C/C1=CC2=C(C=C1)OCO2	Benzodioxoles	136.6550952
Jionoside B1|C10473	815.2968444	-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	267.4233988
Jionoside B1|C10473	797.2862444	-1	[M+H-H2O]+	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	267.4870683
Jionoside B1|C10473	837.2788444	-1	[M+Na]+	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	267.2767817
Jionoside B1|C10473	832.3234444	-1	[M+NH4]+	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	267.3164092
Lusitanicoside|C10474	443.1911974	-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	207.423072
Lusitanicoside|C10474	425.1805974	-1	[M+H-H2O]+	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	205.3299237
Lusitanicoside|C10474	465.1731974	-1	[M+Na]+	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	209.8853316
Lusitanicoside|C10474	460.2177974	-1	[M+NH4]+	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	209.3391565
p-Methoxycinnamaldehyde|C10475	163.0753796	-1	[M+H]+	AXCXHFKZHDEKTP-NSCUHMNNSA-N	C10H10O2	COC1=CC=C(C=C1)/C=C/C=O	Cinnamaldehydes	134.4025255
p-Methoxycinnamaldehyde|C10475	145.0647796	-1	[M+H-H2O]+	AXCXHFKZHDEKTP-NSCUHMNNSA-N	C10H10O2	COC1=CC=C(C=C1)/C=C/C=O	Cinnamaldehydes	129.9382107
p-Methoxycinnamaldehyde|C10475	185.0573796	-1	[M+Na]+	AXCXHFKZHDEKTP-NSCUHMNNSA-N	C10H10O2	COC1=CC=C(C=C1)/C=C/C=O	Cinnamaldehydes	139.7651552
p-Methoxycinnamaldehyde|C10475	180.1019796	-1	[M+NH4]+	AXCXHFKZHDEKTP-NSCUHMNNSA-N	C10H10O2	COC1=CC=C(C=C1)/C=C/C=O	Cinnamaldehydes	138.564608
p-Methoxycinnamic acid ethyl ester|C10476	207.1015944	-1	[M+H]+	DHNGCHLFKUPGPX-RMKNXTFCSA-N	C12H14O3	CCOC(=O)/C=C/C1=CC=C(C=C1)OC	Cinnamic acid esters	146.1525255
p-Methoxycinnamic acid ethyl ester|C10476	189.0909944	-1	[M+H-H2O]+	DHNGCHLFKUPGPX-RMKNXTFCSA-N	C12H14O3	CCOC(=O)/C=C/C1=CC=C(C=C1)OC	Cinnamic acid esters	142.1032501
p-Methoxycinnamic acid ethyl ester|C10476	229.0835944	-1	[M+Na]+	DHNGCHLFKUPGPX-RMKNXTFCSA-N	C12H14O3	CCOC(=O)/C=C/C1=CC=C(C=C1)OC	Cinnamic acid esters	151.0063881
p-Methoxycinnamic acid ethyl ester|C10476	224.1281944	-1	[M+NH4]+	DHNGCHLFKUPGPX-RMKNXTFCSA-N	C12H14O3	CCOC(=O)/C=C/C1=CC=C(C=C1)OC	Cinnamic acid esters	149.9207325
Methyl caffeate|C10477	195.0652089	-1	[M+H]+	OCNYGKNIVPVPPX-HWKANZROSA-N	C10H10O4	COC(=O)/C=C/C1=CC(=C(C=C1)O)O	Coumaric acids and derivatives	142.1930079
Methyl caffeate|C10477	177.0546089	-1	[M+H-H2O]+	OCNYGKNIVPVPPX-HWKANZROSA-N	C10H10O4	COC(=O)/C=C/C1=CC(=C(C=C1)O)O	Coumaric acids and derivatives	138.0176634
Methyl caffeate|C10477	217.0472089	-1	[M+Na]+	OCNYGKNIVPVPPX-HWKANZROSA-N	C10H10O4	COC(=O)/C=C/C1=CC(=C(C=C1)O)O	Coumaric acids and derivatives	147.2008692
Methyl caffeate|C10477	212.0918089	-1	[M+NH4]+	OCNYGKNIVPVPPX-HWKANZROSA-N	C10H10O4	COC(=O)/C=C/C1=CC(=C(C=C1)O)O	Coumaric acids and derivatives	146.0804888
Methylisoeugenol|C10478	179.1066798	-1	[M+H]+	NNWHUJCUHAELCL-SNAWJCMRSA-N	C11H14O2	C/C=C/C1=CC(=C(C=C1)OC)OC	Dimethoxybenzenes	138.200543
Methylisoeugenol|C10478	161.0960798	-1	[M+H-H2O]+	NNWHUJCUHAELCL-SNAWJCMRSA-N	C11H14O2	C/C=C/C1=CC(=C(C=C1)OC)OC	Dimethoxybenzenes	133.8215175
Methylisoeugenol|C10478	201.0886798	-1	[M+Na]+	NNWHUJCUHAELCL-SNAWJCMRSA-N	C11H14O2	C/C=C/C1=CC(=C(C=C1)OC)OC	Dimethoxybenzenes	143.4588019
Methylisoeugenol|C10478	196.1332798	-1	[M+NH4]+	NNWHUJCUHAELCL-SNAWJCMRSA-N	C11H14O2	C/C=C/C1=CC(=C(C=C1)OC)OC	Dimethoxybenzenes	142.2818061
Myricoside|C10479	757.2549795	-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	255.2895737
Myricoside|C10479	739.2443795	-1	[M+H-H2O]+	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	255.1090943
Myricoside|C10479	779.2369795	-1	[M+Na]+	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	255.4350056
Myricoside|C10479	774.2815795	-1	[M+NH4]+	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	255.4093718
Myristicin|C10480	193.0859443	-1	[M+H]+	BNWJOHGLIBDBOB-UHFFFAOYSA-N	C11H12O3	COC1=CC(=CC2=C1OCO2)CC=C	Benzodioxoles	140.2548725
Myristicin|C10480	175.0753443	-1	[M+H-H2O]+	BNWJOHGLIBDBOB-UHFFFAOYSA-N	C11H12O3	COC1=CC(=CC2=C1OCO2)CC=C	Benzodioxoles	135.873927
Myristicin|C10480	215.0679443	-1	[M+Na]+	BNWJOHGLIBDBOB-UHFFFAOYSA-N	C11H12O3	COC1=CC(=CC2=C1OCO2)CC=C	Benzodioxoles	145.5139299
Myristicin|C10480	210.1125443	-1	[M+NH4]+	BNWJOHGLIBDBOB-UHFFFAOYSA-N	C11H12O3	COC1=CC(=CC2=C1OCO2)CC=C	Benzodioxoles	144.3369015
Orobanchoside|C10481	623.1970707	-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	235.6486335
Orobanchoside|C10481	605.1864707	-1	[M+H-H2O]+	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	234.7144768
Orobanchoside|C10481	645.1790707	-1	[M+Na]+	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	236.7036607
Orobanchoside|C10481	640.2236707	-1	[M+NH4]+	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	236.4739822
6-Paradol|C10482	279.1954949	-1	[M+H]+	CZNLTCTYLMYLHL-UHFFFAOYSA-N	C17H26O3	CCCCCCCC(=O)CCC1=CC(=C(C=C1)O)OC	Paradols	172.0069268
6-Paradol|C10482	261.1848949	-1	[M+H-H2O]+	CZNLTCTYLMYLHL-UHFFFAOYSA-N	C17H26O3	CCCCCCCC(=O)CCC1=CC(=C(C=C1)O)OC	Paradols	168.6631638
6-Paradol|C10482	301.1774949	-1	[M+Na]+	CZNLTCTYLMYLHL-UHFFFAOYSA-N	C17H26O3	CCCCCCCC(=O)CCC1=CC(=C(C=C1)O)OC	Paradols	175.9992139
6-Paradol|C10482	296.2220949	-1	[M+NH4]+	CZNLTCTYLMYLHL-UHFFFAOYSA-N	C17H26O3	CCCCCCCC(=O)CCC1=CC(=C(C=C1)O)OC	Paradols	175.1078108
Phaseolic acid|C10483	297.0605174	-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	164.3780996
Phaseolic acid|C10483	279.0499174	-1	[M+H-H2O]+	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	161.1704407
Phaseolic acid|C10483	319.0425174	-1	[M+Na]+	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	168.2012714
Phaseolic acid|C10483	314.0871174	-1	[M+NH4]+	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	167.3482766
Phenethyl caffeate|C10484	285.1121591	-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	166.9528556
Phenethyl caffeate|C10484	267.1015591	-1	[M+H-H2O]+	SWUARLUWKZWEBQ-VQHVLOKHSA-N	C17H16O4	C1=CC=C(C=C1)CCOC(=O)/C=C/C2=CC(=C(C=C2)O)O	Coumaric acids and derivatives	163.3698979
Phenethyl caffeate|C10484	307.0941591	-1	[M+Na]+	SWUARLUWKZWEBQ-VQHVLOKHSA-N	C17H16O4	C1=CC=C(C=C1)CCOC(=O)/C=C/C2=CC(=C(C=C2)O)O	Coumaric acids and derivatives	171.2332519
Phenethyl caffeate|C10484	302.1387591	-1	[M+NH4]+	SWUARLUWKZWEBQ-VQHVLOKHSA-N	C17H16O4	C1=CC=C(C=C1)CCOC(=O)/C=C/C2=CC(=C(C=C2)O)O	Coumaric acids and derivatives	170.2772728
Plantamajoside|C10485	641.2076354	-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	236.8340978
Plantamajoside|C10485	623.1970354	-1	[M+H-H2O]+	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	236.0393191
Plantamajoside|C10485	663.1896354	-1	[M+Na]+	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	237.7201516
Plantamajoside|C10485	658.2342354	-1	[M+NH4]+	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	237.5284521
Licoisoflavone A|C10486	355.1176384	-1	[M+H]+	KCUZCRLRQVRBBV-UHFFFAOYSA-N	C20H18O6	CC(=CCC1=C(C=CC(=C1O)C2=COC3=CC(=CC(=C3C2=O)O)O)O)C	Isoflavones	184.7144762
Licoisoflavone A|C10486	337.1070384	-1	[M+H-H2O]+	KCUZCRLRQVRBBV-UHFFFAOYSA-N	C20H18O6	CC(=CCC1=C(C=CC(=C1O)C2=COC3=CC(=CC(=C3C2=O)O)O)O)C	Isoflavones	181.5143372
Licoisoflavone A|C10486	377.0996384	-1	[M+Na]+	KCUZCRLRQVRBBV-UHFFFAOYSA-N	C20H18O6	CC(=CCC1=C(C=CC(=C1O)C2=COC3=CC(=CC(=C3C2=O)O)O)O)C	Isoflavones	188.52704
Licoisoflavone A|C10486	372.1442384	-1	[M+NH4]+	KCUZCRLRQVRBBV-UHFFFAOYSA-N	C20H18O6	CC(=CCC1=C(C=CC(=C1O)C2=COC3=CC(=CC(=C3C2=O)O)O)O)C	Isoflavones	187.6765686
Prenyl caffeate|C10487	249.1121591	-1	[M+H]+	TTYOHMFLCXENHR-GQCTYLIASA-N	C14H16O4	CC(=CCOC(=O)/C=C/C1=CC(=C(C=C1)O)O)C	Coumaric acids and derivatives	156.3155058
Prenyl caffeate|C10487	231.1015591	-1	[M+H-H2O]+	TTYOHMFLCXENHR-GQCTYLIASA-N	C14H16O4	CC(=CCOC(=O)/C=C/C1=CC(=C(C=C1)O)O)C	Coumaric acids and derivatives	152.7077345
Prenyl caffeate|C10487	271.0941591	-1	[M+Na]+	TTYOHMFLCXENHR-GQCTYLIASA-N	C14H16O4	CC(=CCOC(=O)/C=C/C1=CC(=C(C=C1)O)O)C	Coumaric acids and derivatives	160.6288306
Prenyl caffeate|C10487	266.1387591	-1	[M+NH4]+	TTYOHMFLCXENHR-GQCTYLIASA-N	C14H16O4	CC(=CCOC(=O)/C=C/C1=CC(=C(C=C1)O)O)C	Coumaric acids and derivatives	159.6651777
Safrole|C10490	163.0753796	-1	[M+H]+	ZMQAAUBTXCXRIC-UHFFFAOYSA-N	C10H10O2	C=CCC1=CC2=C(C=C1)OCO2	Benzodioxoles	132.6820123
Safrole|C10490	145.0647796	-1	[M+H-H2O]+	ZMQAAUBTXCXRIC-UHFFFAOYSA-N	C10H10O2	C=CCC1=CC2=C(C=C1)OCO2	Benzodioxoles	128.0237299
Safrole|C10490	185.0573796	-1	[M+Na]+	ZMQAAUBTXCXRIC-UHFFFAOYSA-N	C10H10O2	C=CCC1=CC2=C(C=C1)OCO2	Benzodioxoles	138.2814905
Safrole|C10490	180.1019796	-1	[M+NH4]+	ZMQAAUBTXCXRIC-UHFFFAOYSA-N	C10H10O2	C=CCC1=CC2=C(C=C1)OCO2	Benzodioxoles	137.0275437
Lonchocarpenin|C10491	449.1958888	-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	209.203211
Lonchocarpenin|C10491	431.1852888	-1	[M+H-H2O]+	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	206.7509923
Lonchocarpenin|C10491	471.1778888	-1	[M+Na]+	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	212.1081836
Lonchocarpenin|C10491	466.2224888	-1	[M+NH4]+	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	211.4617855
Salvianolic acid A|C10492	495.1285971	-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	216.1694483
Salvianolic acid A|C10492	477.1179971	-1	[M+H-H2O]+	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	214.1250576
Salvianolic acid A|C10492	517.1105971	-1	[M+Na]+	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	218.5719329
Salvianolic acid A|C10492	512.1551971	-1	[M+NH4]+	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	218.039254
Sarisan|C10493	193.0859443	-1	[M+H]+	FYRHTIWFKXZWAD-UHFFFAOYSA-N	C11H12O3	COC1=CC2=C(C=C1CC=C)OCO2	Benzodioxoles	140.2465188
Sarisan|C10493	175.0753443	-1	[M+H-H2O]+	FYRHTIWFKXZWAD-UHFFFAOYSA-N	C11H12O3	COC1=CC2=C(C=C1CC=C)OCO2	Benzodioxoles	135.8624882
Sarisan|C10493	215.0679443	-1	[M+Na]+	FYRHTIWFKXZWAD-UHFFFAOYSA-N	C11H12O3	COC1=CC2=C(C=C1CC=C)OCO2	Benzodioxoles	145.5093599
Sarisan|C10493	210.1125443	-1	[M+NH4]+	FYRHTIWFKXZWAD-UHFFFAOYSA-N	C11H12O3	COC1=CC2=C(C=C1CC=C)OCO2	Benzodioxoles	144.3314768
[6]-Shogaol|C10494	277.1798448	-1	[M+H]+	OQWKEEOHDMUXEO-BQYQJAHWSA-N	C17H24O3	CCCCC/C=C/C(=O)CCC1=CC(=C(C=C1)O)OC	Shogaols	170.7326989
[6]-Shogaol|C10494	259.1692448	-1	[M+H-H2O]+	OQWKEEOHDMUXEO-BQYQJAHWSA-N	C17H24O3	CCCCC/C=C/C(=O)CCC1=CC(=C(C=C1)O)OC	Shogaols	167.3021865
[6]-Shogaol|C10494	299.1618448	-1	[M+Na]+	OQWKEEOHDMUXEO-BQYQJAHWSA-N	C17H24O3	CCCCC/C=C/C(=O)CCC1=CC(=C(C=C1)O)OC	Shogaols	174.8305908
[6]-Shogaol|C10494	294.2064448	-1	[M+NH4]+	OQWKEEOHDMUXEO-BQYQJAHWSA-N	C17H24O3	CCCCC/C=C/C(=O)CCC1=CC(=C(C=C1)O)OC	Shogaols	173.9154093
Lotisoflavan|C10495	303.1227238	-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	171.3981318
Lotisoflavan|C10495	285.1121238	-1	[M+H-H2O]+	ITRZCICEVGLQFO-UHFFFAOYSA-N	C17H18O5	COC1=CC(=C2CC(COC2=C1)C3=C(C=C(C=C3)O)O)OC	7-O-methylated isoflavonoids	167.8389694
Lotisoflavan|C10495	325.1047238	-1	[M+Na]+	ITRZCICEVGLQFO-UHFFFAOYSA-N	C17H18O5	COC1=CC(=C2CC(COC2=C1)C3=C(C=C(C=C3)O)O)OC	7-O-methylated isoflavonoids	175.6493773
Lotisoflavan|C10495	320.1493238	-1	[M+NH4]+	ITRZCICEVGLQFO-UHFFFAOYSA-N	C17H18O5	COC1=CC(=C2CC(COC2=C1)C3=C(C=C(C=C3)O)O)OC	7-O-methylated isoflavonoids	174.6999778
Sphagnum acid|C10496	223.0601235	-1	[M+H]+	VOWYJJSQRYBVGK-VMPITWQZSA-N	C11H10O5	C1=CC(=CC=C1/C(=C/C(=O)O)/CC(=O)O)O	Hydroxycinnamic acids	148.0172772
Sphagnum acid|C10496	205.0495235	-1	[M+H-H2O]+	VOWYJJSQRYBVGK-VMPITWQZSA-N	C11H10O5	C1=CC(=CC=C1/C(=C/C(=O)O)/CC(=O)O)O	Hydroxycinnamic acids	144.140021
Sphagnum acid|C10496	245.0421235	-1	[M+Na]+	VOWYJJSQRYBVGK-VMPITWQZSA-N	C11H10O5	C1=CC(=CC=C1/C(=C/C(=O)O)/CC(=O)O)O	Hydroxycinnamic acids	152.6600174
Sphagnum acid|C10496	240.0867235	-1	[M+NH4]+	VOWYJJSQRYBVGK-VMPITWQZSA-N	C11H10O5	C1=CC(=CC=C1/C(=C/C(=O)O)/CC(=O)O)O	Hydroxycinnamic acids	151.6220634
Feruloylputrescine|C10497	265.1546927	-1	[M+H]+	SFUVCMKSYKHYLD-FNORWQNLSA-N	C14H20N2O3	COC1=C(C=CC(=C1)/C=C/C(=O)NCCCCN)O	Hydroxycinnamic acids and derivatives	161.9558352
Feruloylputrescine|C10497	247.1440927	-1	[M+H-H2O]+	SFUVCMKSYKHYLD-FNORWQNLSA-N	C14H20N2O3	COC1=C(C=CC(=C1)/C=C/C(=O)NCCCCN)O	Hydroxycinnamic acids and derivatives	158.5961309
Feruloylputrescine|C10497	287.1366927	-1	[M+Na]+	SFUVCMKSYKHYLD-FNORWQNLSA-N	C14H20N2O3	COC1=C(C=CC(=C1)/C=C/C(=O)NCCCCN)O	Hydroxycinnamic acids and derivatives	165.9659189
Feruloylputrescine|C10497	282.1812927	-1	[M+NH4]+	SFUVCMKSYKHYLD-FNORWQNLSA-N	C14H20N2O3	COC1=C(C=CC(=C1)/C=C/C(=O)NCCCCN)O	Hydroxycinnamic acids and derivatives	165.0706651
Luteone|C10498	355.1176384	-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	184.696863
Luteone|C10498	337.1070384	-1	[M+H-H2O]+	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	181.5031923
Luteone|C10498	377.0996384	-1	[M+Na]+	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	188.5014932
Luteone|C10498	372.1442384	-1	[M+NH4]+	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	187.6528139
Suspensaside|C10499	641.2076354	-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	238.7257987
Suspensaside|C10499	623.1970354	-1	[M+H-H2O]+	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	237.9012313
Suspensaside|C10499	663.1896354	-1	[M+Na]+	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	239.647979
Suspensaside|C10499	658.2342354	-1	[M+NH4]+	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	239.4481581
1,3,4,5-Tetracaffeoylquinic acid|C10500	841.1974646	-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	273.6095893
1,3,4,5-Tetracaffeoylquinic acid|C10500	823.1868646	-1	[M+H-H2O]+	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	273.7249135
1,3,4,5-Tetracaffeoylquinic acid|C10500	863.1794646	-1	[M+Na]+	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	273.3988853
1,3,4,5-Tetracaffeoylquinic acid|C10500	858.2240646	-1	[M+NH4]+	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	273.453058
Verbascoside|C10501	625.2127207	-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	236.7619762
Verbascoside|C10501	607.2021207	-1	[M+H-H2O]+	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	235.8644395
Verbascoside|C10501	647.1947207	-1	[M+Na]+	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	237.7726932
Verbascoside|C10501	642.2393207	-1	[M+NH4]+	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	237.5529659
(-)-Maackiain|C10502	285.0757736	-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	166.1113822
(-)-Maackiain|C10502	267.0651736	-1	[M+H-H2O]+	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	162.3710508
(-)-Maackiain|C10502	307.0577736	-1	[M+Na]+	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	170.5843954
(-)-Maackiain|C10502	302.1023736	-1	[M+NH4]+	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	169.5849457
Melannin|C10504	285.0757736	-1	[M+H]+	HUGUGFBIYQBLCS-UHFFFAOYSA-N	C16H12O5	COC1=C(C=C2C(=CC(=O)OC2=C1)C3=CC=C(C=C3)O)O	Neoflavones	164.3015953
Melannin|C10504	267.0651736	-1	[M+H-H2O]+	HUGUGFBIYQBLCS-UHFFFAOYSA-N	C16H12O5	COC1=C(C=C2C(=CC(=O)OC2=C1)C3=CC=C(C=C3)O)O	Neoflavones	160.5465754
Melannin|C10504	307.0577736	-1	[M+Na]+	HUGUGFBIYQBLCS-UHFFFAOYSA-N	C16H12O5	COC1=C(C=C2C(=CC(=O)OC2=C1)C3=CC=C(C=C3)O)O	Neoflavones	168.7918582
Melannin|C10504	302.1023736	-1	[M+NH4]+	HUGUGFBIYQBLCS-UHFFFAOYSA-N	C16H12O5	COC1=C(C=C2C(=CC(=O)OC2=C1)C3=CC=C(C=C3)O)O	Neoflavones	167.7885851
(R)-4-Methoxydalbergione|C10505	255.1015944	-1	[M+H]+	RGSUZUQISVAJJF-GFCCVEGCSA-N	C16H14O3	COC1=CC(=O)C(=CC1=O)[C@H](C=C)C2=CC=CC=C2	Dalbergiones	159.1505243
(R)-4-Methoxydalbergione|C10505	237.0909944	-1	[M+H-H2O]+	RGSUZUQISVAJJF-GFCCVEGCSA-N	C16H14O3	COC1=CC(=O)C(=CC1=O)[C@H](C=C)C2=CC=CC=C2	Dalbergiones	155.2066993
(R)-4-Methoxydalbergione|C10505	277.0835944	-1	[M+Na]+	RGSUZUQISVAJJF-GFCCVEGCSA-N	C16H14O3	COC1=CC(=O)C(=CC1=O)[C@H](C=C)C2=CC=CC=C2	Dalbergiones	163.8729398
(R)-4-Methoxydalbergione|C10505	272.1281944	-1	[M+NH4]+	RGSUZUQISVAJJF-GFCCVEGCSA-N	C16H14O3	COC1=CC(=O)C(=CC1=O)[C@H](C=C)C2=CC=CC=C2	Dalbergiones	162.8171738
Millettone|C10506	379.1176384	-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	191.776892
Millettone|C10506	361.1070384	-1	[M+H-H2O]+	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	188.7373964
Millettone|C10506	401.0996384	-1	[M+Na]+	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	195.3940942
Millettone|C10506	396.1442384	-1	[M+NH4]+	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	194.5875908
Mucronulatol|C10507	303.1227238	-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	171.4554325
Mucronulatol|C10507	285.1121238	-1	[M+H-H2O]+	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	167.9026353
Mucronulatol|C10507	325.1047238	-1	[M+Na]+	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	175.6988683
Mucronulatol|C10507	320.1493238	-1	[M+NH4]+	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	174.7512332
(-)-Nissolin|C10508	287.0914237	-1	[M+H]+	FPRVFTCYJRERLF-FZMZJTMJSA-N	C16H14O5	COC1=C(C=CC2=C1O[C@@H]3[C@H]2COC4=C3C=CC(=C4)O)O	Pterocarpans	166.3893732
(-)-Nissolin|C10508	269.0808237	-1	[M+H-H2O]+	FPRVFTCYJRERLF-FZMZJTMJSA-N	C16H14O5	COC1=C(C=CC2=C1O[C@@H]3[C@H]2COC4=C3C=CC(=C4)O)O	Pterocarpans	162.6735427
(-)-Nissolin|C10508	309.0734237	-1	[M+Na]+	FPRVFTCYJRERLF-FZMZJTMJSA-N	C16H14O5	COC1=C(C=CC2=C1O[C@@H]3[C@H]2COC4=C3C=CC(=C4)O)O	Pterocarpans	170.8320687
(-)-Nissolin|C10508	304.1180237	-1	[M+NH4]+	FPRVFTCYJRERLF-FZMZJTMJSA-N	C16H14O5	COC1=C(C=CC2=C1O[C@@H]3[C@H]2COC4=C3C=CC(=C4)O)O	Pterocarpans	169.8394925
Ononin|C10509	431.1336825	-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	202.1735912
Ononin|C10509	413.1230825	-1	[M+H-H2O]+	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	199.7112086
Ononin|C10509	453.1156825	-1	[M+Na]+	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	205.0852849
Ononin|C10509	448.1602825	-1	[M+NH4]+	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	204.4379187
Orobol|C10510	287.0550381	-1	[M+H]+	IOYHCQBYQJQBSK-UHFFFAOYSA-N	C15H10O6	C1=CC(=C(C=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O)O	Isoflavones	164.4570988
Orobol|C10510	269.0444381	-1	[M+H-H2O]+	IOYHCQBYQJQBSK-UHFFFAOYSA-N	C15H10O6	C1=CC(=C(C=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O)O	Isoflavones	160.6952125
Orobol|C10510	309.0370381	-1	[M+Na]+	IOYHCQBYQJQBSK-UHFFFAOYSA-N	C15H10O6	C1=CC(=C(C=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O)O	Isoflavones	168.9555485
Orobol|C10510	304.0816381	-1	[M+NH4]+	IOYHCQBYQJQBSK-UHFFFAOYSA-N	C15H10O6	C1=CC(=C(C=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O)O	Isoflavones	167.9504486
Osajin|C10511	405.1696741	-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	199.0138674
Osajin|C10511	387.1590741	-1	[M+H-H2O]+	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	196.238442
Osajin|C10511	427.1516741	-1	[M+Na]+	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	202.3107428
Osajin|C10511	422.1962741	-1	[M+NH4]+	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	201.5762542
Pachyrrhizone|C10512	367.0812529	-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	185.3523938
Pachyrrhizone|C10512	349.0706529	-1	[M+H-H2O]+	RZZBXVGBWLOHHV-CVEARBPZSA-N	C20H14O7	COC1=C2C(=CC3=C1O[C@@H]4COC5=CC6=C(C=C5[C@@H]4C3=O)OCO6)C=CO2	Rotenones	182.1969105
Pachyrrhizone|C10512	389.0632529	-1	[M+Na]+	RZZBXVGBWLOHHV-CVEARBPZSA-N	C20H14O7	COC1=C2C(=CC3=C1O[C@@H]4COC5=CC6=C(C=C5[C@@H]4C3=O)OCO6)C=CO2	Rotenones	189.1099442
Pachyrrhizone|C10512	384.1078529	-1	[M+NH4]+	RZZBXVGBWLOHHV-CVEARBPZSA-N	C20H14O7	COC1=C2C(=CC3=C1O[C@@H]4COC5=CC6=C(C=C5[C@@H]4C3=O)OCO6)C=CO2	Rotenones	188.271922
Paniculatin|C10513	595.1657705	-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	232.4501683
Paniculatin|C10513	577.1551705	-1	[M+H-H2O]+	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	231.0299857
Paniculatin|C10513	617.1477705	-1	[M+Na]+	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	234.095503
Paniculatin|C10513	612.1923705	-1	[M+NH4]+	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	233.7330393
(-)-Phaseollin|C10514	323.1278092	-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	179.0061465
(-)-Phaseollin|C10514	305.1172092	-1	[M+H-H2O]+	LWTDZKXXJRRKDG-KXBFYZLASA-N	C20H18O4	CC1(C=CC2=C(O1)C=CC3=C2O[C@@H]4[C@H]3COC5=C4C=CC(=C5)O)C	Pterocarpans	175.5418272
(-)-Phaseollin|C10514	345.1098092	-1	[M+Na]+	LWTDZKXXJRRKDG-KXBFYZLASA-N	C20H18O4	CC1(C=CC2=C(O1)C=CC3=C2O[C@@H]4[C@H]3COC5=C4C=CC(=C5)O)C	Pterocarpans	183.1424544
(-)-Phaseollin|C10514	340.1544092	-1	[M+NH4]+	LWTDZKXXJRRKDG-KXBFYZLASA-N	C20H18O4	CC1(C=CC2=C(O1)C=CC3=C2O[C@@H]4[C@H]3COC5=C4C=CC(=C5)O)C	Pterocarpans	182.2188832
(-)-Phaseollinisoflavan|C10515	325.1434593	-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	179.9234263
(-)-Phaseollinisoflavan|C10515	307.1328593	-1	[M+H-H2O]+	UUJBHSNXZMGYBT-ZDUSSCGKSA-N	C20H20O4	CC1(C=CC2=C(O1)C=CC(=C2O)[C@H]3CC4=C(C=C(C=C4)O)OC3)C	Pyranoisoflavonoids	176.4976339
(-)-Phaseollinisoflavan|C10515	347.1254593	-1	[M+Na]+	UUJBHSNXZMGYBT-ZDUSSCGKSA-N	C20H20O4	CC1(C=CC2=C(O1)C=CC(=C2O)[C@H]3CC4=C(C=C(C=C4)O)OC3)C	Pyranoisoflavonoids	184.0126154
(-)-Phaseollinisoflavan|C10515	342.1700593	-1	[M+NH4]+	UUJBHSNXZMGYBT-ZDUSSCGKSA-N	C20H20O4	CC1(C=CC2=C(O1)C=CC(=C2O)[C@H]3CC4=C(C=C(C=C4)O)OC3)C	Pyranoisoflavonoids	183.0996745
Pisatin|C10516	315.0863383	-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	173.4016415
Pisatin|C10516	297.0757383	-1	[M+H-H2O]+	LZMRDTLRSDRUSU-SJORKVTESA-N	C17H14O6	COC1=CC2=C(C=C1)[C@@H]3[C@](CO2)(C4=CC5=C(C=C4O3)OCO5)O	Pterocarpans	169.9133475
Pisatin|C10516	337.0683383	-1	[M+Na]+	LZMRDTLRSDRUSU-SJORKVTESA-N	C17H14O6	COC1=CC2=C(C=C1)[C@@H]3[C@](CO2)(C4=CC5=C(C=C4O3)OCO5)O	Pterocarpans	177.5661079
Pisatin|C10516	332.1129383	-1	[M+NH4]+	LZMRDTLRSDRUSU-SJORKVTESA-N	C17H14O6	COC1=CC2=C(C=C1)[C@@H]3[C@](CO2)(C4=CC5=C(C=C4O3)OCO5)O	Pterocarpans	176.6362961
Piscerythramine|C10518	452.2067879	-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	208.9008412
Piscerythramine|C10518	434.1961879	-1	[M+H-H2O]+	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	206.5537217
Piscerythramine|C10518	474.1887879	-1	[M+Na]+	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	211.676216
Piscerythramine|C10518	469.2333879	-1	[M+NH4]+	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	211.0591579
Pomiferin|C10519	421.1645887	-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	201.9722992
Pomiferin|C10519	403.1539887	-1	[M+H-H2O]+	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	199.310938
Pomiferin|C10519	443.1465887	-1	[M+Na]+	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	205.129699
Pomiferin|C10519	438.1911887	-1	[M+NH4]+	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	204.4266739
Pratensein|C10520	301.0706882	-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	168.5335321
Pratensein|C10520	283.0600882	-1	[M+H-H2O]+	FPIOBTBNRZPWJW-UHFFFAOYSA-N	C16H12O6	COC1=C(C=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O)O	3'-hydroxy,4'-methoxyisoflavonoids	164.8869909
Pratensein|C10520	323.0526882	-1	[M+Na]+	FPIOBTBNRZPWJW-UHFFFAOYSA-N	C16H12O6	COC1=C(C=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O)O	3'-hydroxy,4'-methoxyisoflavonoids	172.8908355
Pratensein|C10520	318.0972882	-1	[M+NH4]+	FPIOBTBNRZPWJW-UHFFFAOYSA-N	C16H12O6	COC1=C(C=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O)O	3'-hydroxy,4'-methoxyisoflavonoids	171.9175859
Prunetin|C10521	285.0757736	-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	165.1194444
Prunetin|C10521	267.0651736	-1	[M+H-H2O]+	KQMVAGISDHMXJJ-UHFFFAOYSA-N	C16H12O5	COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O)O	7-O-methylisoflavones	161.3455209
Prunetin|C10521	307.0577736	-1	[M+Na]+	KQMVAGISDHMXJJ-UHFFFAOYSA-N	C16H12O5	COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O)O	7-O-methylisoflavones	169.6328218
Prunetin|C10521	302.1023736	-1	[M+NH4]+	KQMVAGISDHMXJJ-UHFFFAOYSA-N	C16H12O5	COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O)O	7-O-methylisoflavones	168.6243343
Pseudobaptigenin|C10522	283.0601235	-1	[M+H]+	KNJNBKINYHZUGC-UHFFFAOYSA-N	C16H10O5	C1OC2=C(O1)C=C(C=C2)C3=COC4=C(C3=O)C=CC(=C4)O	Isoflavones	163.8020261
Pseudobaptigenin|C10522	265.0495235	-1	[M+H-H2O]+	KNJNBKINYHZUGC-UHFFFAOYSA-N	C16H10O5	C1OC2=C(O1)C=C(C=C2)C3=COC4=C(C3=O)C=CC(=C4)O	Isoflavones	159.9602787
Pseudobaptigenin|C10522	305.0421235	-1	[M+Na]+	KNJNBKINYHZUGC-UHFFFAOYSA-N	C16H10O5	C1OC2=C(O1)C=C(C=C2)C3=COC4=C(C3=O)C=CC(=C4)O	Isoflavones	168.3985004
Pseudobaptigenin|C10522	300.0867235	-1	[M+NH4]+	KNJNBKINYHZUGC-UHFFFAOYSA-N	C16H10O5	C1OC2=C(O1)C=C(C=C2)C3=COC4=C(C3=O)C=CC(=C4)O	Isoflavones	167.3712515
Psoralidin|C10523	337.1070737	-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	180.1059759
Psoralidin|C10523	319.0964737	-1	[M+H-H2O]+	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	176.7547039
Psoralidin|C10523	359.0890737	-1	[M+Na]+	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	184.1035122
Psoralidin|C10523	354.1336737	-1	[M+NH4]+	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	183.2112975
Puerarin|C10524	417.1180324	-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	200.5324322
Puerarin|C10524	399.1074324	-1	[M+H-H2O]+	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	197.7872455
Puerarin|C10524	439.1000324	-1	[M+Na]+	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	203.7891714
Puerarin|C10524	434.1446324	-1	[M+NH4]+	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	203.0640395
Rotenonone|C10525	407.1125531	-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	196.8855858
Rotenonone|C10525	389.1019531	-1	[M+H-H2O]+	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	194.0578859
Rotenonone|C10525	429.0945531	-1	[M+Na]+	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	200.2438389
Rotenonone|C10525	424.1391531	-1	[M+NH4]+	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	199.4957474
(-)-Sativan|C10526	287.1278092	-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	167.9110068
(-)-Sativan|C10526	269.1172092	-1	[M+H-H2O]+	TUXCLJQCYVCGDW-LBPRGKRZSA-N	C17H18O4	COC1=CC(=C(C=C1)[C@H]2CC3=C(C=C(C=C3)O)OC2)OC	4'-O-methylated isoflavonoids	164.214531
(-)-Sativan|C10526	309.1098092	-1	[M+Na]+	TUXCLJQCYVCGDW-LBPRGKRZSA-N	C17H18O4	COC1=CC(=C(C=C1)[C@H]2CC3=C(C=C(C=C3)O)OC2)OC	4'-O-methylated isoflavonoids	172.3305163
(-)-Sativan|C10526	304.1544092	-1	[M+NH4]+	TUXCLJQCYVCGDW-LBPRGKRZSA-N	C17H18O4	COC1=CC(=C(C=C1)[C@H]2CC3=C(C=C(C=C3)O)OC2)OC	4'-O-methylated isoflavonoids	171.3431244
Sayanedine|C10527	299.0914237	-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	168.9689928
Sayanedine|C10527	281.0808237	-1	[M+H-H2O]+	JSDXTLJPMLRQOB-UHFFFAOYSA-N	C17H14O5	COC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC(=C(C=C3)O)OC	7-O-methylisoflavones	165.287728
Sayanedine|C10527	321.0734237	-1	[M+Na]+	JSDXTLJPMLRQOB-UHFFFAOYSA-N	C17H14O5	COC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC(=C(C=C3)O)OC	7-O-methylisoflavones	173.3691389
Sayanedine|C10527	316.1180237	-1	[M+NH4]+	JSDXTLJPMLRQOB-UHFFFAOYSA-N	C17H14O5	COC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC(=C(C=C3)O)OC	7-O-methylisoflavones	172.3861875
Sojagol|C10529	337.1070737	-1	[M+H]+	GSAVLDZAGYKJSO-UHFFFAOYSA-N	C20H16O5	CC1(CCC2=C(O1)C=CC3=C2OC4=C3C(=O)OC5=C4C=CC(=C5)O)C	Coumestans	180.6731075
Sojagol|C10529	319.0964737	-1	[M+H-H2O]+	GSAVLDZAGYKJSO-UHFFFAOYSA-N	C20H16O5	CC1(CCC2=C(O1)C=CC3=C2OC4=C3C(=O)OC5=C4C=CC(=C5)O)C	Coumestans	177.3131465
Sojagol|C10529	359.0890737	-1	[M+Na]+	GSAVLDZAGYKJSO-UHFFFAOYSA-N	C20H16O5	CC1(CCC2=C(O1)C=CC3=C2OC4=C3C(=O)OC5=C4C=CC(=C5)O)C	Coumestans	184.6815737
Sojagol|C10529	354.1336737	-1	[M+NH4]+	GSAVLDZAGYKJSO-UHFFFAOYSA-N	C20H16O5	CC1(CCC2=C(O1)C=CC3=C2OC4=C3C(=O)OC5=C4C=CC(=C5)O)C	Coumestans	183.7868641
Sophoraisoflavanone A|C10530	371.1489386	-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	189.7179908
Sophoraisoflavanone A|C10530	353.1383386	-1	[M+H-H2O]+	AALISTBXLBQUEH-UHFFFAOYSA-N	C21H22O6	CC(=CCC1=C(C=CC(=C1OC)C2COC3=CC(=CC(=C3C2=O)O)O)O)C	3'-prenylated isoflavanones	186.6757887
Sophoraisoflavanone A|C10530	393.1309386	-1	[M+Na]+	AALISTBXLBQUEH-UHFFFAOYSA-N	C21H22O6	CC(=CCC1=C(C=CC(=C1OC)C2COC3=CC(=CC(=C3C2=O)O)O)O)C	3'-prenylated isoflavanones	193.3385503
Sophoraisoflavanone A|C10530	388.1755386	-1	[M+NH4]+	AALISTBXLBQUEH-UHFFFAOYSA-N	C21H22O6	CC(=CCC1=C(C=CC(=C1OC)C2COC3=CC(=CC(=C3C2=O)O)O)O)C	3'-prenylated isoflavanones	192.5312853
(-)-Sparticarpin|C10531	301.1070737	-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	170.4624041
(-)-Sparticarpin|C10531	283.0964737	-1	[M+H-H2O]+	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	166.8744515
(-)-Sparticarpin|C10531	323.0890737	-1	[M+Na]+	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	174.7488186
(-)-Sparticarpin|C10531	318.1336737	-1	[M+NH4]+	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	173.7914888
Sumatrol|C10532	411.1438532	-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	199.6696017
Sumatrol|C10532	393.1332532	-1	[M+H-H2O]+	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	196.9734839
Sumatrol|C10532	433.1258532	-1	[M+Na]+	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	202.8678052
Sumatrol|C10532	428.1704532	-1	[M+NH4]+	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	202.1557384
Tectoridin|C10533	463.1235117	-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	206.2286026
Tectoridin|C10533	445.1129117	-1	[M+H-H2O]+	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	203.9773787
Tectoridin|C10533	485.1055117	-1	[M+Na]+	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	208.882738
Tectoridin|C10533	480.1501117	-1	[M+NH4]+	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	208.2934113
Tectorigenin|C10534	301.0706882	-1	[M+H]+	OBBCRPUNCUPUOS-UHFFFAOYSA-N	C16H12O6	COC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)O	Isoflavones	168.2318462
Tectorigenin|C10534	283.0600882	-1	[M+H-H2O]+	OBBCRPUNCUPUOS-UHFFFAOYSA-N	C16H12O6	COC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)O	Isoflavones	164.5743314
Tectorigenin|C10534	323.0526882	-1	[M+Na]+	OBBCRPUNCUPUOS-UHFFFAOYSA-N	C16H12O6	COC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)O	Isoflavones	172.6025119
Tectorigenin|C10534	318.0972882	-1	[M+NH4]+	OBBCRPUNCUPUOS-UHFFFAOYSA-N	C16H12O6	COC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)O	Isoflavones	171.6262532
Tephrosin|C10535	411.1438532	-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	198.9421851
Tephrosin|C10535	393.1332532	-1	[M+H-H2O]+	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	196.1774186
Tephrosin|C10535	433.1258532	-1	[M+Na]+	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	202.2248978
Tephrosin|C10535	428.1704532	-1	[M+NH4]+	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	201.4937119
Texasin|C10536	285.0757736	-1	[M+H]+	GCWOYVFHJDNKIN-UHFFFAOYSA-N	C16H12O5	COC1=CC=C(C=C1)C2=COC3=CC(=C(C=C3C2=O)O)O	4'-O-methylisoflavones	165.1214089
Texasin|C10536	267.0651736	-1	[M+H-H2O]+	GCWOYVFHJDNKIN-UHFFFAOYSA-N	C16H12O5	COC1=CC=C(C=C1)C2=COC3=CC(=C(C=C3C2=O)O)O	4'-O-methylisoflavones	161.3349247
Texasin|C10536	307.0577736	-1	[M+Na]+	GCWOYVFHJDNKIN-UHFFFAOYSA-N	C16H12O5	COC1=CC=C(C=C1)C2=COC3=CC(=C(C=C3C2=O)O)O	4'-O-methylisoflavones	169.6501387
Texasin|C10536	302.1023736	-1	[M+NH4]+	GCWOYVFHJDNKIN-UHFFFAOYSA-N	C16H12O5	COC1=CC=C(C=C1)C2=COC3=CC(=C(C=C3C2=O)O)O	4'-O-methylisoflavones	168.6381884
Toxicarol|C10537	411.1438532	-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	199.2258247
Toxicarol|C10537	393.1332532	-1	[M+H-H2O]+	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	196.4730843
Toxicarol|C10537	433.1258532	-1	[M+Na]+	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	202.4935582
Toxicarol|C10537	428.1704532	-1	[M+NH4]+	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	201.7657778
Trifolirhizin|C10538	447.1285971	-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	203.6078924
Trifolirhizin|C10538	429.1179971	-1	[M+H-H2O]+	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	201.3244627
Trifolirhizin|C10538	469.1105971	-1	[M+Na]+	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	206.3020583
Trifolirhizin|C10538	464.1551971	-1	[M+NH4]+	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	205.7036401
(-)-Variabilin|C10539	301.1070737	-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	171.0448303
(-)-Variabilin|C10539	283.0964737	-1	[M+H-H2O]+	VVPGAJNPGZZNBM-SJORKVTESA-N	C17H16O5	COC1=CC2=C(C=C1)[C@@H]3[C@](CO2)(C4=C(O3)C=C(C=C4)OC)O	Pterocarpans	167.4679922
(-)-Variabilin|C10539	323.0890737	-1	[M+Na]+	VVPGAJNPGZZNBM-SJORKVTESA-N	C17H16O5	COC1=CC2=C(C=C1)[C@@H]3[C@](CO2)(C4=C(O3)C=C(C=C4)OC)O	Pterocarpans	175.3178132
(-)-Variabilin|C10539	318.1336737	-1	[M+NH4]+	VVPGAJNPGZZNBM-SJORKVTESA-N	C17H16O5	COC1=CC2=C(C=C1)[C@@H]3[C@](CO2)(C4=C(O3)C=C(C=C4)OC)O	Pterocarpans	174.3634982
Vestitol|C10540	273.1121591	-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	164.1904053
Vestitol|C10540	255.1015591	-1	[M+H-H2O]+	XRVFNNUXNVWYTI-LLVKDONJSA-N	C16H16O4	COC1=CC(=C(C=C1)[C@@H]2CC3=C(C=C(C=C3)O)OC2)O	4'-O-methylated isoflavonoids	160.3996741
Vestitol|C10540	295.0941591	-1	[M+Na]+	XRVFNNUXNVWYTI-LLVKDONJSA-N	C16H16O4	COC1=CC(=C(C=C1)[C@@H]2CC3=C(C=C(C=C3)O)OC2)O	4'-O-methylated isoflavonoids	168.7250215
Vestitol|C10540	290.1387591	-1	[M+NH4]+	XRVFNNUXNVWYTI-LLVKDONJSA-N	C16H16O4	COC1=CC(=C(C=C1)[C@@H]2CC3=C(C=C(C=C3)O)OC2)O	4'-O-methylated isoflavonoids	167.7116778
Wedelolactone|C10541	315.0499527	-1	[M+H]+	XQDCKJKKMFWXGB-UHFFFAOYSA-N	C16H10O7	COC1=CC(=C2C(=C1)OC(=O)C3=C2OC4=CC(=C(C=C43)O)O)O	Coumestans	170.411607
Wedelolactone|C10541	297.0393527	-1	[M+H-H2O]+	XQDCKJKKMFWXGB-UHFFFAOYSA-N	C16H10O7	COC1=CC(=C2C(=C1)OC(=O)C3=C2OC4=CC(=C(C=C43)O)O)O	Coumestans	166.8636413
Wedelolactone|C10541	337.0319527	-1	[M+Na]+	XQDCKJKKMFWXGB-UHFFFAOYSA-N	C16H10O7	COC1=CC(=C2C(=C1)OC(=O)C3=C2OC4=CC(=C(C=C43)O)O)O	Coumestans	174.648281
Wedelolactone|C10541	332.0765527	-1	[M+NH4]+	XQDCKJKKMFWXGB-UHFFFAOYSA-N	C16H10O7	COC1=CC(=C2C(=C1)OC(=O)C3=C2OC4=CC(=C(C=C43)O)O)O	Coumestans	173.7022524
Wighteone|C10542	339.1227238	-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	181.4244734
Wighteone|C10542	321.1121238	-1	[M+H-H2O]+	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	178.1080764
Wighteone|C10542	361.1047238	-1	[M+Na]+	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	185.3792577
Wighteone|C10542	356.1493238	-1	[M+NH4]+	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	184.4966977
Acanthoside D|C10543	743.275715	-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	256.9743924
Acanthoside D|C10543	725.265115	-1	[M+H-H2O]+	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	256.565185
Acanthoside D|C10543	765.257715	-1	[M+Na]+	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	257.399492
Acanthoside D|C10543	760.302315	-1	[M+NH4]+	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	257.3107695
1-Acetoxypinoresinol|C10544	417.1544179	-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	198.9576707
1-Acetoxypinoresinol|C10544	399.1438179	-1	[M+H-H2O]+	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	196.2559225
1-Acetoxypinoresinol|C10544	439.1364179	-1	[M+Na]+	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	202.162548
1-Acetoxypinoresinol|C10544	434.1810179	-1	[M+NH4]+	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	201.4489953
Arctigenin|C10545	373.1645887	-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	190.7552932
Arctigenin|C10545	355.1539887	-1	[M+H-H2O]+	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	187.710393
Arctigenin|C10545	395.1465887	-1	[M+Na]+	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	194.3790028
Arctigenin|C10545	390.1911887	-1	[M+NH4]+	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	193.5710413
Austrobailignan 1|C10546	383.1125531	-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	187.828117
Austrobailignan 1|C10546	365.1019531	-1	[M+H-H2O]+	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	184.9084597
Austrobailignan 1|C10546	405.0945531	-1	[M+Na]+	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	191.298309
Austrobailignan 1|C10546	400.1391531	-1	[M+NH4]+	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	190.5250153
Burseran|C10547	387.1802388	-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	193.7262979
Burseran|C10547	369.1696388	-1	[M+H-H2O]+	VJMJISPSGHVBBU-IAGOWNOFSA-N	C22H26O6	COC1=CC(=CC(=C1OC)OC)C[C@@H]2COC[C@H]2CC3=CC4=C(C=C3)OCO4	9,9'-epoxylignans	190.7977082
Burseran|C10547	409.1622388	-1	[M+Na]+	VJMJISPSGHVBBU-IAGOWNOFSA-N	C22H26O6	COC1=CC(=CC(=C1OC)OC)C[C@@H]2COC[C@H]2CC3=CC4=C(C=C3)OCO4	9,9'-epoxylignans	197.2084695
Burseran|C10547	404.2068388	-1	[M+NH4]+	VJMJISPSGHVBBU-IAGOWNOFSA-N	C22H26O6	COC1=CC(=CC(=C1OC)OC)C[C@@H]2COC[C@H]2CC3=CC4=C(C=C3)OCO4	9,9'-epoxylignans	196.4323713
Cleistanthin A|C10548	541.1704619	-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	224.0246772
Cleistanthin A|C10548	523.1598619	-1	[M+H-H2O]+	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	222.3009332
Cleistanthin A|C10548	563.1524619	-1	[M+Na]+	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	226.0392988
Cleistanthin A|C10548	558.1970619	-1	[M+NH4]+	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	225.5937119
Cubebin|C10549	357.1332885	-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	186.3069903
Cubebin|C10549	339.1226885	-1	[M+H-H2O]+	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	183.1415688
Cubebin|C10549	379.1152885	-1	[M+Na]+	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	190.0773475
Cubebin|C10549	374.1598885	-1	[M+NH4]+	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	189.2363743
Dehydrodieugenol|C10550	327.1591094	-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	179.1208035
Dehydrodieugenol|C10550	309.1485094	-1	[M+H-H2O]+	KETPSFSOGFKJJY-UHFFFAOYSA-N	C20H22O4	COC1=C(C(=CC(=C1)CC=C)C2=CC(=CC(=C2O)OC)CC=C)O	Biphenyls and derivatives	175.7448862
Dehydrodieugenol|C10550	349.1411094	-1	[M+Na]+	KETPSFSOGFKJJY-UHFFFAOYSA-N	C20H22O4	COC1=C(C(=CC(=C1)CC=C)C2=CC(=CC(=C2O)OC)CC=C)O	Biphenyls and derivatives	183.1505196
Dehydrodieugenol|C10550	344.1857094	-1	[M+NH4]+	KETPSFSOGFKJJY-UHFFFAOYSA-N	C20H22O4	COC1=C(C(=CC(=C1)CC=C)C2=CC(=CC(=C2O)OC)CC=C)O	Biphenyls and derivatives	182.25085
Morelensin|C10551	369.1332885	-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	186.359413
Morelensin|C10551	351.1226885	-1	[M+H-H2O]+	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	183.363527
Morelensin|C10551	391.1152885	-1	[M+Na]+	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	189.9228477
Morelensin|C10551	386.1598885	-1	[M+NH4]+	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	189.128517
4'-Demethyldeoxypodophyllotoxin|C10552	385.1282031	-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	188.7802968
4'-Demethyldeoxypodophyllotoxin|C10552	367.1176031	-1	[M+H-H2O]+	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	185.8942933
4'-Demethyldeoxypodophyllotoxin|C10552	407.1102031	-1	[M+Na]+	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	192.2093441
4'-Demethyldeoxypodophyllotoxin|C10552	402.1548031	-1	[M+NH4]+	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	191.4453314
4'-Demethylpodophyllotoxin|C10553	401.1231178	-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	192.0441787
4'-Demethylpodophyllotoxin|C10553	383.1125178	-1	[M+H-H2O]+	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	189.2732831
4'-Demethylpodophyllotoxin|C10553	423.1051178	-1	[M+Na]+	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	195.3324834
4'-Demethylpodophyllotoxin|C10553	418.1497178	-1	[M+NH4]+	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	194.6002192
Denudatin B|C10554	357.1696741	-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	187.8493453
Denudatin B|C10554	339.1590741	-1	[M+H-H2O]+	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	184.76289
Denudatin B|C10554	379.1516741	-1	[M+Na]+	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	191.5258751
Denudatin B|C10554	374.1962741	-1	[M+NH4]+	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	190.7058066
Deoxygomisin A|C10555	401.1958888	-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	194.3688961
Deoxygomisin A|C10555	383.1852888	-1	[M+H-H2O]+	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	191.7121389
Deoxygomisin A|C10555	423.1778888	-1	[M+Na]+	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	197.5207088
Deoxygomisin A|C10555	418.2224888	-1	[M+NH4]+	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	196.8189415
Deoxypodophyllotoxin|C10556	399.1438532	-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	192.7516537
Deoxypodophyllotoxin|C10556	381.1332532	-1	[M+H-H2O]+	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	189.9851203
Deoxypodophyllotoxin|C10556	421.1258532	-1	[M+Na]+	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	196.0353503
Deoxypodophyllotoxin|C10556	416.1704532	-1	[M+NH4]+	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	195.3040562
Dihydroanhydropodorhizol|C10557	401.1595033	-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	196.2850245
Dihydroanhydropodorhizol|C10557	383.1489033	-1	[M+H-H2O]+	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	193.4365885
Dihydroanhydropodorhizol|C10557	423.1415033	-1	[M+Na]+	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	199.6687919
Dihydroanhydropodorhizol|C10557	418.1861033	-1	[M+NH4]+	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	198.9149297
Dihydrocubebin|C10558	359.1489386	-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	186.4067262
Dihydrocubebin|C10558	341.1383386	-1	[M+H-H2O]+	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	183.3031898
Dihydrocubebin|C10558	381.1309386	-1	[M+Na]+	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	190.101395
Dihydrocubebin|C10558	376.1755386	-1	[M+NH4]+	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	189.2774979
Diphyllin|C10559	381.096903	-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	187.747583
Diphyllin|C10559	363.086303	-1	[M+H-H2O]+	VMEJANRODATDOF-UHFFFAOYSA-N	C21H16O7	COC1=C(C=C2C(=C1)C(=C3C(=C2O)COC3=O)C4=CC5=C(C=C4)OCO5)OC	Arylnaphthalene lignans	184.759085
Diphyllin|C10559	403.078903	-1	[M+Na]+	VMEJANRODATDOF-UHFFFAOYSA-N	C21H16O7	COC1=C(C=C2C(=C1)C(=C3C(=C2O)COC3=O)C4=CC5=C(C=C4)OCO5)OC	Arylnaphthalene lignans	191.3012019
Diphyllin|C10559	398.123503	-1	[M+NH4]+	VMEJANRODATDOF-UHFFFAOYSA-N	C21H16O7	COC1=C(C=C2C(=C1)C(=C3C(=C2O)COC3=O)C4=CC5=C(C=C4)OCO5)OC	Arylnaphthalene lignans	190.5091596
Eucommin A|C10560	551.2123268	-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	227.6379545
Eucommin A|C10560	533.2017268	-1	[M+H-H2O]+	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	226.0313631
Eucommin A|C10560	573.1943268	-1	[M+Na]+	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	229.5106842
Eucommin A|C10560	568.2389268	-1	[M+NH4]+	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	229.0969763
(+)-Eudesmin|C10561	387.1802388	-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	195.235901
(+)-Eudesmin|C10561	369.1696388	-1	[M+H-H2O]+	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	192.3419856
(+)-Eudesmin|C10561	409.1622388	-1	[M+Na]+	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	198.6760516
(+)-Eudesmin|C10561	404.2068388	-1	[M+NH4]+	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	197.9093969
Eudesobovatol A|C10562	505.3312602	-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	231.9749587
Eudesobovatol A|C10562	487.3206602	-1	[M+H-H2O]+	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	230.4332559
Eudesobovatol A|C10562	527.3132602	-1	[M+Na]+	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	233.7808398
Eudesobovatol A|C10562	522.3578602	-1	[M+NH4]+	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	233.3810198
Fargesone A|C10563	373.1645887	-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	189.9003561
Fargesone A|C10563	355.1539887	-1	[M+H-H2O]+	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	186.90447
Fargesone A|C10563	395.1465887	-1	[M+Na]+	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	193.4652232
Fargesone A|C10563	390.1911887	-1	[M+NH4]+	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	192.6704316
O-Acetylcypholophine|C10564	361.2122076	-1	[M+H]+	KKAYZKDSAIGIJC-UHFFFAOYSA-N	C20H28N2O4	CC1=C(N=C(N1)CCCCOC(=O)C)CCC2=CC(=C(C=C2)OC)OC	Dimethoxybenzenes	190.097221
O-Acetylcypholophine|C10564	343.2016076	-1	[M+H-H2O]+	KKAYZKDSAIGIJC-UHFFFAOYSA-N	C20H28N2O4	CC1=C(N=C(N1)CCCCOC(=O)C)CCC2=CC(=C(C=C2)OC)OC	Dimethoxybenzenes	187.3521882
O-Acetylcypholophine|C10564	383.1942076	-1	[M+Na]+	KKAYZKDSAIGIJC-UHFFFAOYSA-N	C20H28N2O4	CC1=C(N=C(N1)CCCCOC(=O)C)CCC2=CC(=C(C=C2)OC)OC	Dimethoxybenzenes	193.3569128
O-Acetylcypholophine|C10564	378.2388076	-1	[M+NH4]+	KKAYZKDSAIGIJC-UHFFFAOYSA-N	C20H28N2O4	CC1=C(N=C(N1)CCCCOC(=O)C)CCC2=CC(=C(C=C2)OC)OC	Dimethoxybenzenes	192.6308176
Acutumidine|C10565	384.1208653	-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	186.0688963
Acutumidine|C10565	366.1102653	-1	[M+H-H2O]+	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	183.4892108
Acutumidine|C10565	406.1028653	-1	[M+Na]+	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	189.125
Acutumidine|C10565	401.1474653	-1	[M+NH4]+	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	188.444966
Alchorneine|C10566	222.1601124	-1	[M+H]+	RCNXAKUMTKVCLL-JTQLQIEISA-N	C12H19N3O	CC(=C)[C@@H]1CN2C=CC(N=C2N1OC)(C)C	Imidazolidines	150.9522182
Alchorneine|C10566	204.1495124	-1	[M+H-H2O]+	RCNXAKUMTKVCLL-JTQLQIEISA-N	C12H19N3O	CC(=C)[C@@H]1CN2C=CC(N=C2N1OC)(C)C	Imidazolidines	147.1471984
Alchorneine|C10566	244.1421124	-1	[M+Na]+	RCNXAKUMTKVCLL-JTQLQIEISA-N	C12H19N3O	CC(=C)[C@@H]1CN2C=CC(N=C2N1OC)(C)C	Imidazolidines	155.5074239
Alchorneine|C10566	239.1867124	-1	[M+NH4]+	RCNXAKUMTKVCLL-JTQLQIEISA-N	C12H19N3O	CC(=C)[C@@H]1CN2C=CC(N=C2N1OC)(C)C	Imidazolidines	154.4891405
Alchornine|C10567	208.1444623	-1	[M+H]+	OWOGBGTWYNGTCR-UHFFFAOYSA-N	C11H17N3O	CC(=C)C1CN2C(=O)CC(NC2=N1)(C)C	Beta amino acids and derivatives	146.6248228
Alchornine|C10567	190.1338623	-1	[M+H-H2O]+	OWOGBGTWYNGTCR-UHFFFAOYSA-N	C11H17N3O	CC(=C)C1CN2C(=O)CC(NC2=N1)(C)C	Beta amino acids and derivatives	142.7592337
Alchornine|C10567	230.1264623	-1	[M+Na]+	OWOGBGTWYNGTCR-UHFFFAOYSA-N	C11H17N3O	CC(=C)C1CN2C(=O)CC(NC2=N1)(C)C	Beta amino acids and derivatives	151.2541073
Alchornine|C10567	225.1710623	-1	[M+NH4]+	OWOGBGTWYNGTCR-UHFFFAOYSA-N	C11H17N3O	CC(=C)C1CN2C(=O)CC(NC2=N1)(C)C	Beta amino acids and derivatives	150.2191121
Anantine|C10568	254.1288122	-1	[M+H]+	UKNFHVAQMUDAFF-BWODNOAJSA-N	C15H15N3O	CN1C=C(N=C1)[C@@H]\2CNC(=O)/C2=C/C3=CC=CC=C3	N-substituted imidazoles	159.0398372
Anantine|C10568	236.1182122	-1	[M+H-H2O]+	UKNFHVAQMUDAFF-BWODNOAJSA-N	C15H15N3O	CN1C=C(N=C1)[C@@H]\2CNC(=O)/C2=C/C3=CC=CC=C3	N-substituted imidazoles	155.0550757
Anantine|C10568	276.1108122	-1	[M+Na]+	UKNFHVAQMUDAFF-BWODNOAJSA-N	C15H15N3O	CN1C=C(N=C1)[C@@H]\2CNC(=O)/C2=C/C3=CC=CC=C3	N-substituted imidazoles	163.812304
Anantine|C10568	271.1554122	-1	[M+NH4]+	UKNFHVAQMUDAFF-BWODNOAJSA-N	C15H15N3O	CN1C=C(N=C1)[C@@H]\2CNC(=O)/C2=C/C3=CC=CC=C3	N-substituted imidazoles	162.7452475
Androcymbine|C10569	372.1805731	-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	188.5693324
Androcymbine|C10569	354.1699731	-1	[M+H-H2O]+	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	185.7844057
Androcymbine|C10569	394.1625731	-1	[M+Na]+	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	191.8774339
Androcymbine|C10569	389.2071731	-1	[M+NH4]+	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	191.1404528
Annuloline|C10570	338.1387082	-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	183.2580697
Annuloline|C10570	320.1281082	-1	[M+H-H2O]+	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	180.0533798
Annuloline|C10570	360.1207082	-1	[M+Na]+	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	187.0765777
Annuloline|C10570	355.1653082	-1	[M+NH4]+	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	186.2247304
Aspergillic acid|C10571	225.159778	-1	[M+H]+	IUZCDJYHMMWBBE-UHFFFAOYSA-N	C12H20N2O2	CCC(C)C1=CN=C(C(=O)N1O)CC(C)C	Pyrazines	152.2075385
Aspergillic acid|C10571	207.149178	-1	[M+H-H2O]+	IUZCDJYHMMWBBE-UHFFFAOYSA-N	C12H20N2O2	CCC(C)C1=CN=C(C(=O)N1O)CC(C)C	Pyrazines	148.5504108
Aspergillic acid|C10571	247.141778	-1	[M+Na]+	IUZCDJYHMMWBBE-UHFFFAOYSA-N	C12H20N2O2	CCC(C)C1=CN=C(C(=O)N1O)CC(C)C	Pyrazines	156.5822906
Aspergillic acid|C10571	242.186378	-1	[M+NH4]+	IUZCDJYHMMWBBE-UHFFFAOYSA-N	C12H20N2O2	CCC(C)C1=CN=C(C(=O)N1O)CC(C)C	Pyrazines	155.604679
Balsoxine|C10572	282.1124935	-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	166.3362498
Balsoxine|C10572	264.1018935	-1	[M+H-H2O]+	VABIMQUXFWWAPI-UHFFFAOYSA-N	C17H15NO3	COC1=C(C=C(C=C1)C2=CN=C(O2)C3=CC=CC=C3)OC	Phenyl-1,3-oxazoles	162.6790676
Balsoxine|C10572	304.0944935	-1	[M+Na]+	VABIMQUXFWWAPI-UHFFFAOYSA-N	C17H15NO3	COC1=C(C=C(C=C1)C2=CN=C(O2)C3=CC=CC=C3)OC	Phenyl-1,3-oxazoles	170.707599
Balsoxine|C10572	299.1390935	-1	[M+NH4]+	VABIMQUXFWWAPI-UHFFFAOYSA-N	C17H15NO3	COC1=C(C=C(C=C1)C2=CN=C(O2)C3=CC=CC=C3)OC	Phenyl-1,3-oxazoles	169.7310831
Calycanthine|C10573	347.223047	-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	185.2355098
Calycanthine|C10573	329.212447	-1	[M+H-H2O]+	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	182.1600647
Calycanthine|C10573	369.205047	-1	[M+Na]+	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	188.8990649
Calycanthine|C10573	364.249647	-1	[M+NH4]+	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	188.0818775
Futoquinol|C10574	355.154024	-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	185.2213513
Futoquinol|C10574	337.143424	-1	[M+H-H2O]+	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	181.9845193
Futoquinol|C10574	377.136024	-1	[M+Na]+	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	189.0813729
Futoquinol|C10574	372.180624	-1	[M+NH4]+	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	188.219947
Candicine|C10575	181.1461393	-1	[M+H]+	PTOJXIKSKSASRB-UHFFFAOYSA-O	C11H18NO	C[N+](C)(C)CCC1=CC=C(C=C1)O	Phenethylamines	139.1410283
Candicine|C10575	163.1355393	-1	[M+H-H2O]+	PTOJXIKSKSASRB-UHFFFAOYSA-O	C11H18NO	C[N+](C)(C)CCC1=CC=C(C=C1)O	Phenethylamines	135.1370503
Candicine|C10575	203.1281393	-1	[M+Na]+	PTOJXIKSKSASRB-UHFFFAOYSA-O	C11H18NO	C[N+](C)(C)CCC1=CC=C(C=C1)O	Phenethylamines	143.942116
Candicine|C10575	198.1727393	-1	[M+NH4]+	PTOJXIKSKSASRB-UHFFFAOYSA-O	C11H18NO	C[N+](C)(C)CCC1=CC=C(C=C1)O	Phenethylamines	142.8681174
Cannabisativine|C10576	382.3064424	-1	[M+H]+	KZZKPJBKEJKNAK-HUUJSLGLSA-N	C21H39N3O3	CCCCC[C@H]([C@H]([C@@H]1C=CC[C@@H]2N1CCCNCCCCNC(=O)C2)O)O	Macrolactams	199.9103799
Cannabisativine|C10576	364.2958424	-1	[M+H-H2O]+	KZZKPJBKEJKNAK-HUUJSLGLSA-N	C21H39N3O3	CCCCC[C@H]([C@H]([C@@H]1C=CC[C@@H]2N1CCCNCCCCNC(=O)C2)O)O	Macrolactams	197.3375396
Cannabisativine|C10576	404.2884424	-1	[M+Na]+	KZZKPJBKEJKNAK-HUUJSLGLSA-N	C21H39N3O3	CCCCC[C@H]([C@H]([C@@H]1C=CC[C@@H]2N1CCCNCCCCNC(=O)C2)O)O	Macrolactams	202.9605198
Cannabisativine|C10576	399.3330424	-1	[M+NH4]+	KZZKPJBKEJKNAK-HUUJSLGLSA-N	C21H39N3O3	CCCCC[C@H]([C@H]([C@@H]1C=CC[C@@H]2N1CCCNCCCCNC(=O)C2)O)O	Macrolactams	202.2816006
Casimiroedine|C10577	418.1972858	-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	202.3669344
Casimiroedine|C10577	400.1866858	-1	[M+H-H2O]+	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	199.9883588
Casimiroedine|C10577	440.1792858	-1	[M+Na]+	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	205.1770776
Casimiroedine|C10577	435.2238858	-1	[M+NH4]+	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	204.5525326
Celabenzine|C10578	380.2332774	-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	193.5310936
Celabenzine|C10578	362.2226774	-1	[M+H-H2O]+	LSYKFBZWBDMZLQ-NRFANRHFSA-N	C23H29N3O2	C1CCN(CCCNC(=O)C[C@H](NC1)C2=CC=CC=C2)C(=O)C3=CC=CC=C3	Macrolactams	190.9247356
Celabenzine|C10578	402.2152774	-1	[M+Na]+	LSYKFBZWBDMZLQ-NRFANRHFSA-N	C23H29N3O2	C1CCN(CCCNC(=O)C[C@H](NC1)C2=CC=CC=C2)C(=O)C3=CC=CC=C3	Macrolactams	196.6201463
Celabenzine|C10578	397.2598774	-1	[M+NH4]+	LSYKFBZWBDMZLQ-NRFANRHFSA-N	C23H29N3O2	C1CCN(CCCNC(=O)C[C@H](NC1)C2=CC=CC=C2)C(=O)C3=CC=CC=C3	Macrolactams	195.9326478
Cephalomannine|C10579	832.3539058	-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	279.4324415
Cephalomannine|C10579	814.3433058	-1	[M+H-H2O]+	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	279.306481
Cephalomannine|C10579	854.3359058	-1	[M+Na]+	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	279.5274988
Cephalomannine|C10579	849.3805058	-1	[M+NH4]+	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	279.5116708
Cephalotaxine|C10580	316.1543583	-1	[M+H]+	YMNCVRSYJBNGLD-KURKYZTESA-N	C18H21NO4	COC1=C[C@]23CCCN2CCC4=CC5=C(C=C4[C@@H]3[C@@H]1O)OCO5	Cephalotaxus alkaloids	174.7329017
Cephalotaxine|C10580	298.1437583	-1	[M+H-H2O]+	YMNCVRSYJBNGLD-KURKYZTESA-N	C18H21NO4	COC1=C[C@]23CCCN2CCC4=CC5=C(C=C4[C@@H]3[C@@H]1O)OCO5	Cephalotaxus alkaloids	171.4560974
Cephalotaxine|C10580	338.1363583	-1	[M+Na]+	YMNCVRSYJBNGLD-KURKYZTESA-N	C18H21NO4	COC1=C[C@]23CCCN2CCC4=CC5=C(C=C4[C@@H]3[C@@H]1O)OCO5	Cephalotaxus alkaloids	178.6403285
Cephalotaxine|C10580	333.1809583	-1	[M+NH4]+	YMNCVRSYJBNGLD-KURKYZTESA-N	C18H21NO4	COC1=C[C@]23CCCN2CCC4=CC5=C(C=C4[C@@H]3[C@@H]1O)OCO5	Cephalotaxus alkaloids	177.7683528
Cichorine|C10581	194.0811933	-1	[M+H]+	ICZVDXDXJQCDOJ-UHFFFAOYSA-N	C10H11NO3	CC1=C(C=C2C(=C1OC)CNC2=O)O	Isoindolones	140.8368122
Cichorine|C10581	176.0705933	-1	[M+H-H2O]+	ICZVDXDXJQCDOJ-UHFFFAOYSA-N	C10H11NO3	CC1=C(C=C2C(=C1OC)CNC2=O)O	Isoindolones	136.5567773
Cichorine|C10581	216.0631933	-1	[M+Na]+	ICZVDXDXJQCDOJ-UHFFFAOYSA-N	C10H11NO3	CC1=C(C=C2C(=C1OC)CNC2=O)O	Isoindolones	145.9723384
Cichorine|C10581	211.1077933	-1	[M+NH4]+	ICZVDXDXJQCDOJ-UHFFFAOYSA-N	C10H11NO3	CC1=C(C=C2C(=C1OC)CNC2=O)O	Isoindolones	144.8231912
Codonocarpine|C10582	466.2336713	-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	212.2460586
Codonocarpine|C10582	448.2230713	-1	[M+H-H2O]+	FLRXCRYRYZPGPB-MKICQXMISA-N	C26H31N3O5	COC1=C2C=CC(=C1)/C=C/C(=O)NCCCCNCCCNC(=O)/C=C/C3=CC(=C(C=C3)O)O2	Macrolactams	210.077212
Codonocarpine|C10582	488.2156713	-1	[M+Na]+	FLRXCRYRYZPGPB-MKICQXMISA-N	C26H31N3O5	COC1=C2C=CC(=C1)/C=C/C(=O)NCCCCNCCCNC(=O)/C=C/C3=CC(=C(C=C3)O)O2	Macrolactams	214.8015599
Codonocarpine|C10582	483.2602713	-1	[M+NH4]+	FLRXCRYRYZPGPB-MKICQXMISA-N	C26H31N3O5	COC1=C2C=CC(=C1)/C=C/C(=O)NCCCCNCCCNC(=O)/C=C/C3=CC(=C(C=C3)O)O2	Macrolactams	214.2342835
Crinasiadine|C10583	240.0655432	-1	[M+H]+	NVOXRHIABFKYOT-UHFFFAOYSA-N	C14H9NO3	C1OC2=C(O1)C=C3C(=C2)C4=CC=CC=C4NC3=O	Phenanthridine- and phenanthridone-type amaryllidaceae alkaloids	151.8656882
Crinasiadine|C10583	222.0549432	-1	[M+H-H2O]+	NVOXRHIABFKYOT-UHFFFAOYSA-N	C14H9NO3	C1OC2=C(O1)C=C3C(=C2)C4=CC=CC=C4NC3=O	Phenanthridine- and phenanthridone-type amaryllidaceae alkaloids	147.7349492
Crinasiadine|C10583	262.0475432	-1	[M+Na]+	NVOXRHIABFKYOT-UHFFFAOYSA-N	C14H9NO3	C1OC2=C(O1)C=C3C(=C2)C4=CC=CC=C4NC3=O	Phenanthridine- and phenanthridone-type amaryllidaceae alkaloids	156.8169149
Crinasiadine|C10583	257.0921432	-1	[M+NH4]+	NVOXRHIABFKYOT-UHFFFAOYSA-N	C14H9NO3	C1OC2=C(O1)C=C3C(=C2)C4=CC=CC=C4NC3=O	Phenanthridine- and phenanthridone-type amaryllidaceae alkaloids	155.7095078
Crinasiatine|C10584	360.1230582	-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	186.8035487
Crinasiatine|C10584	342.1124582	-1	[M+H-H2O]+	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	183.8726944
Crinasiatine|C10584	382.1050582	-1	[M+Na]+	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	190.2874171
Crinasiatine|C10584	377.1496582	-1	[M+NH4]+	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	189.5110415
Cryogenine|C10585	436.2118733	-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	207.1170204
Cryogenine|C10585	418.2012733	-1	[M+H-H2O]+	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	204.525159
Cryogenine|C10585	458.1938733	-1	[M+Na]+	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	210.1900572
Cryogenine|C10585	453.2384733	-1	[M+NH4]+	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	209.5060035
Cryptopleurine|C10586	378.2063939	-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	192.5248524
Cryptopleurine|C10586	360.1957939	-1	[M+H-H2O]+	RSHYSOGXGSUUIJ-OAHLLOKOSA-N	C24H27NO3	COC1=CC2=C(C=C1)C3=C(C[C@H]4CCCCN4C3)C5=CC(=C(C=C52)OC)OC	Phenanthroquinolizidines	189.6663633
Cryptopleurine|C10586	400.1883939	-1	[M+Na]+	RSHYSOGXGSUUIJ-OAHLLOKOSA-N	C24H27NO3	COC1=CC2=C(C=C1)C3=C(C[C@H]4CCCCN4C3)C5=CC(=C(C=C52)OC)OC	Phenanthroquinolizidines	195.923132
Cryptopleurine|C10586	395.2329939	-1	[M+NH4]+	RSHYSOGXGSUUIJ-OAHLLOKOSA-N	C24H27NO3	COC1=CC2=C(C=C1)C3=C(C[C@H]4CCCCN4C3)C5=CC(=C(C=C52)OC)OC	Phenanthroquinolizidines	195.165785
Cynometrine|C10587	286.155027	-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	168.0959296
Cynometrine|C10587	268.144427	-1	[M+H-H2O]+	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	164.4380689
Cynometrine|C10587	308.137027	-1	[M+Na]+	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	172.4685435
Cynometrine|C10587	303.181627	-1	[M+NH4]+	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	171.4917002
Damascenine|C10588	196.0968434	-1	[M+H]+	ZRWJIZYZTLTXJI-UHFFFAOYSA-N	C10H13NO3	CNC1=C(C=CC=C1OC)C(=O)OC	M-methoxybenzoic acids and derivatives	143.4836484
Damascenine|C10588	178.0862434	-1	[M+H-H2O]+	ZRWJIZYZTLTXJI-UHFFFAOYSA-N	C10H13NO3	CNC1=C(C=CC=C1OC)C(=O)OC	M-methoxybenzoic acids and derivatives	139.3682035
Damascenine|C10588	218.0788434	-1	[M+Na]+	ZRWJIZYZTLTXJI-UHFFFAOYSA-N	C10H13NO3	CNC1=C(C=CC=C1OC)C(=O)OC	M-methoxybenzoic acids and derivatives	148.4184541
Damascenine|C10588	213.1234434	-1	[M+NH4]+	ZRWJIZYZTLTXJI-UHFFFAOYSA-N	C10H13NO3	CNC1=C(C=CC=C1OC)C(=O)OC	M-methoxybenzoic acids and derivatives	147.3145363
Decaline|C10589	438.2275233	-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	206.7732778
Decaline|C10589	420.2169233	-1	[M+H-H2O]+	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	204.3772565
Decaline|C10589	460.2095233	-1	[M+Na]+	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	209.6076764
Decaline|C10589	455.2541233	-1	[M+NH4]+	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	208.977378
Elaeocarpidine|C10590	268.1808478	-1	[M+H]+	MQDDWIVNNZPOCB-HOTGVXAUSA-N	C17H21N3	C1C[C@H]2N(C1)CC[C@@H]3N2CCC4=C3NC5=CC=CC=C45	Beta carbolines	165.6439075
Elaeocarpidine|C10590	250.1702478	-1	[M+H-H2O]+	MQDDWIVNNZPOCB-HOTGVXAUSA-N	C17H21N3	C1C[C@H]2N(C1)CC[C@@H]3N2CCC4=C3NC5=CC=CC=C45	Beta carbolines	162.0601095
Elaeocarpidine|C10590	290.1628478	-1	[M+Na]+	MQDDWIVNNZPOCB-HOTGVXAUSA-N	C17H21N3	C1C[C@H]2N(C1)CC[C@@H]3N2CCC4=C3NC5=CC=CC=C45	Beta carbolines	169.9276796
Elaeocarpidine|C10590	285.2074478	-1	[M+NH4]+	MQDDWIVNNZPOCB-HOTGVXAUSA-N	C17H21N3	C1C[C@H]2N(C1)CC[C@@H]3N2CCC4=C3NC5=CC=CC=C45	Beta carbolines	168.9707151
(+)-Elaeocarpine|C10591	258.148879	-1	[M+H]+	DXTYYNIKCKARPP-UXIGCNINSA-N	C16H19NO2	CC1=C2C(=CC=C1)O[C@@H]3CCN4CCC[C@@H]4[C@H]3C2=O	Chromones	161.2210747
(+)-Elaeocarpine|C10591	240.138279	-1	[M+H-H2O]+	DXTYYNIKCKARPP-UXIGCNINSA-N	C16H19NO2	CC1=C2C(=CC=C1)O[C@@H]3CCN4CCC[C@@H]4[C@H]3C2=O	Chromones	157.4249994
(+)-Elaeocarpine|C10591	280.130879	-1	[M+Na]+	DXTYYNIKCKARPP-UXIGCNINSA-N	C16H19NO2	CC1=C2C(=CC=C1)O[C@@H]3CCN4CCC[C@@H]4[C@H]3C2=O	Chromones	165.7638369
(+)-Elaeocarpine|C10591	275.175479	-1	[M+NH4]+	DXTYYNIKCKARPP-UXIGCNINSA-N	C16H19NO2	CC1=C2C(=CC=C1)O[C@@H]3CCN4CCC[C@@H]4[C@H]3C2=O	Chromones	164.7485021
Elaeokanine C|C10592	212.1645291	-1	[M+H]+	JWTAWEGUCCQPAM-USWWRNFRSA-N	C12H21NO2	CCCC(=O)[C@@H]1[C@H]2CCCN2CC[C@@H]1O	Indolizidines	150.1349704
Elaeokanine C|C10592	194.1539291	-1	[M+H-H2O]+	JWTAWEGUCCQPAM-USWWRNFRSA-N	C12H21NO2	CCCC(=O)[C@@H]1[C@H]2CCCN2CC[C@@H]1O	Indolizidines	146.1772437
Elaeokanine C|C10592	234.1465291	-1	[M+Na]+	JWTAWEGUCCQPAM-USWWRNFRSA-N	C12H21NO2	CCCC(=O)[C@@H]1[C@H]2CCCN2CC[C@@H]1O	Indolizidines	154.8766205
Elaeokanine C|C10592	229.1911291	-1	[M+NH4]+	JWTAWEGUCCQPAM-USWWRNFRSA-N	C12H21NO2	CCCC(=O)[C@@H]1[C@H]2CCCN2CC[C@@H]1O	Indolizidines	153.8163045
Exserohilone|C10593	451.0992286	-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	200.3570052
Exserohilone|C10593	433.0886286	-1	[M+H-H2O]+	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	198.4475213
Exserohilone|C10593	473.0812286	-1	[M+Na]+	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	202.5974049
Exserohilone|C10593	468.1258286	-1	[M+NH4]+	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	202.1010186
Ficine|C10594	338.1387082	-1	[M+H]+	YTRPTVLTUWVLKO-UHFFFAOYSA-N	C20H19NO4	CN1CCCC1C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=CC=C4)O)O	Flavones	181.6136547
Ficine|C10594	320.1281082	-1	[M+H-H2O]+	YTRPTVLTUWVLKO-UHFFFAOYSA-N	C20H19NO4	CN1CCCC1C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=CC=C4)O)O	Flavones	178.1863284
Ficine|C10594	360.1207082	-1	[M+Na]+	YTRPTVLTUWVLKO-UHFFFAOYSA-N	C20H19NO4	CN1CCCC1C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=CC=C4)O)O	Flavones	185.7039635
Ficine|C10594	355.1653082	-1	[M+NH4]+	YTRPTVLTUWVLKO-UHFFFAOYSA-N	C20H19NO4	CN1CCCC1C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=CC=C4)O)O	Flavones	184.7908416
Gliotoxin|C10595	327.046799	-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	171.6237099
Gliotoxin|C10595	309.036199	-1	[M+H-H2O]+	FIVPIPIDMRVLAY-RBJBARPLSA-N	C13H14N2O4S2	CN1C(=O)[C@]23CC4=CC=C[C@@H]([C@H]4N2C(=O)[C@]1(SS3)CO)O	Gliotoxins	168.6033551
Gliotoxin|C10595	349.028799	-1	[M+Na]+	FIVPIPIDMRVLAY-RBJBARPLSA-N	C13H14N2O4S2	CN1C(=O)[C@]23CC4=CC=C[C@@H]([C@H]4N2C(=O)[C@]1(SS3)CO)O	Gliotoxins	175.2173243
Gliotoxin|C10595	344.073399	-1	[M+NH4]+	FIVPIPIDMRVLAY-RBJBARPLSA-N	C13H14N2O4S2	CN1C(=O)[C@]23CC4=CC=C[C@@H]([C@H]4N2C(=O)[C@]1(SS3)CO)O	Gliotoxins	174.4161638
Halfordinol|C10596	239.0815276	-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	154.8296173
Halfordinol|C10596	221.0709276	-1	[M+H-H2O]+	FUXBKWOAAPDDGE-UHFFFAOYSA-N	C14H10N2O2	C1=CC(=CN=C1)C2=NC=C(O2)C3=CC=C(C=C3)O	Phenyl-1,3-oxazoles	150.8197588
Halfordinol|C10596	261.0635276	-1	[M+Na]+	FUXBKWOAAPDDGE-UHFFFAOYSA-N	C14H10N2O2	C1=CC(=CN=C1)C2=NC=C(O2)C3=CC=C(C=C3)O	Phenyl-1,3-oxazoles	159.6329728
Halfordinol|C10596	256.1081276	-1	[M+NH4]+	FUXBKWOAAPDDGE-UHFFFAOYSA-N	C14H10N2O2	C1=CC(=CN=C1)C2=NC=C(O2)C3=CC=C(C=C3)O	Phenyl-1,3-oxazoles	158.5589304
Harringtonine|C10597	532.2541321	-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	219.5687626
Harringtonine|C10597	514.2435321	-1	[M+H-H2O]+	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	218.1234246
Harringtonine|C10597	554.2361321	-1	[M+Na]+	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	221.249111
Harringtonine|C10597	549.2807321	-1	[M+NH4]+	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	220.8783449
Himbacine|C10598	346.2740796	-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	189.8244232
Himbacine|C10598	328.2634796	-1	[M+H-H2O]+	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	186.9223562
Himbacine|C10598	368.2560796	-1	[M+Na]+	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	193.2778248
Himbacine|C10598	363.3006796	-1	[M+NH4]+	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	192.5078691
Homaline|C10599	491.3380769	-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	222.3064364
Homaline|C10599	473.3274769	-1	[M+H-H2O]+	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	220.6639974
Homaline|C10599	513.3200769	-1	[M+Na]+	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	224.2262805
Homaline|C10599	508.3646769	-1	[M+NH4]+	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	223.801634
Ibotenic acid|C10600	159.0400567	-1	[M+H]+	IRJCBFDCFXCWGO-UHFFFAOYSA-N	C5H6N2O4	C1=C(ONC1=O)C(C(=O)O)N	Alpha amino acids	134.1463823
Ibotenic acid|C10600	141.0294567	-1	[M+H-H2O]+	IRJCBFDCFXCWGO-UHFFFAOYSA-N	C5H6N2O4	C1=C(ONC1=O)C(C(=O)O)N	Alpha amino acids	129.7128865
Ibotenic acid|C10600	181.0220567	-1	[M+Na]+	IRJCBFDCFXCWGO-UHFFFAOYSA-N	C5H6N2O4	C1=C(ONC1=O)C(C(=O)O)N	Alpha amino acids	139.4716913
Ibotenic acid|C10600	176.0666567	-1	[M+NH4]+	IRJCBFDCFXCWGO-UHFFFAOYSA-N	C5H6N2O4	C1=C(ONC1=O)C(C(=O)O)N	Alpha amino acids	138.2795291
Isoficine|C10601	338.1387082	-1	[M+H]+	OTHGANFGYSWHJH-UHFFFAOYSA-N	C20H19NO4	CN1CCCC1C2=C(C=C3C(=C2O)C(=O)C=C(O3)C4=CC=CC=C4)O	Flavones	182.6478943
Isoficine|C10601	320.1281082	-1	[M+H-H2O]+	OTHGANFGYSWHJH-UHFFFAOYSA-N	C20H19NO4	CN1CCCC1C2=C(C=C3C(=C2O)C(=O)C=C(O3)C4=CC=CC=C4)O	Flavones	179.2657665
Isoficine|C10601	360.1207082	-1	[M+Na]+	OTHGANFGYSWHJH-UHFFFAOYSA-N	C20H19NO4	CN1CCCC1C2=C(C=C3C(=C2O)C(=O)C=C(O3)C4=CC=CC=C4)O	Flavones	186.6830121
Isoficine|C10601	355.1653082	-1	[M+NH4]+	OTHGANFGYSWHJH-UHFFFAOYSA-N	C20H19NO4	CN1CCCC1C2=C(C=C3C(=C2O)C(=O)C=C(O3)C4=CC=CC=C4)O	Flavones	185.7823335
Lilaline|C10602	384.107802	-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	191.2596379
Lilaline|C10602	366.097202	-1	[M+H-H2O]+	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	188.199991
Lilaline|C10602	406.089802	-1	[M+Na]+	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	194.9000048
Lilaline|C10602	401.134402	-1	[M+NH4]+	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	194.0884167
Lunarine|C10603	438.2387567	-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	205.8973836
Lunarine|C10603	420.2281567	-1	[M+H-H2O]+	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	203.6696523
Lunarine|C10603	460.2207567	-1	[M+Na]+	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	208.5254969
Lunarine|C10603	455.2653567	-1	[M+NH4]+	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	207.9417836
Lythramine|C10604	480.2744736	-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	216.1505538
Lythramine|C10604	462.2638736	-1	[M+H-H2O]+	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	214.2882865
Lythramine|C10604	502.2564736	-1	[M+Na]+	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	218.3364535
Lythramine|C10604	497.3010736	-1	[M+NH4]+	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	217.8520501
Maculosin|C10605	261.1233925	-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	161.1995415
Maculosin|C10605	243.1127925	-1	[M+H-H2O]+	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	157.5480615
Maculosin|C10605	283.1053925	-1	[M+Na]+	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	165.5647201
Maculosin|C10605	278.1499925	-1	[M+NH4]+	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	164.5895213
Maytansine|C10606	692.2944727	-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	251.3327469
Maytansine|C10606	674.2838727	-1	[M+H-H2O]+	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	250.2912749
Maytansine|C10606	714.2764727	-1	[M+Na]+	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	252.5317332
Maytansine|C10606	709.3210727	-1	[M+NH4]+	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	252.2683572
Mycosporine|C10607	262.1285375	-1	[M+H]+	VVTDHOIRNPCGTH-NSHDSACASA-N	C11H19NO6	COC1=C(C[C@](CC1=O)(CO)O)NC(CO)CO	Cyclohexenones	157.5284128
Mycosporine|C10607	244.1179375	-1	[M+H-H2O]+	VVTDHOIRNPCGTH-NSHDSACASA-N	C11H19NO6	COC1=C(C[C@](CC1=O)(CO)O)NC(CO)CO	Cyclohexenones	154.1386832
Mycosporine|C10607	284.1105375	-1	[M+Na]+	VVTDHOIRNPCGTH-NSHDSACASA-N	C11H19NO6	COC1=C(C[C@](CC1=O)(CO)O)NC(CO)CO	Cyclohexenones	161.574865
Mycosporine|C10607	279.1551375	-1	[M+NH4]+	VVTDHOIRNPCGTH-NSHDSACASA-N	C11H19NO6	COC1=C(C[C@](CC1=O)(CO)O)NC(CO)CO	Cyclohexenones	160.6714403
Palustrine|C10608	310.2489275	-1	[M+H]+	YBZUGUWOQLUNKD-PMPSAXMXSA-N	C17H31N3O2	CC[C@@H]([C@@H]1CC=C[C@H]2N1CCCNCCCCNC(=O)C2)O	Macrolactams	178.0986227
Palustrine|C10608	292.2383275	-1	[M+H-H2O]+	YBZUGUWOQLUNKD-PMPSAXMXSA-N	C17H31N3O2	CC[C@@H]([C@@H]1CC=C[C@H]2N1CCCNCCCCNC(=O)C2)O	Macrolactams	174.8557508
Palustrine|C10608	332.2309275	-1	[M+Na]+	YBZUGUWOQLUNKD-PMPSAXMXSA-N	C17H31N3O2	CC[C@@H]([C@@H]1CC=C[C@H]2N1CCCNCCCCNC(=O)C2)O	Macrolactams	181.9650446
Palustrine|C10608	327.2755275	-1	[M+NH4]+	YBZUGUWOQLUNKD-PMPSAXMXSA-N	C17H31N3O2	CC[C@@H]([C@@H]1CC=C[C@H]2N1CCCNCCCCNC(=O)C2)O	Macrolactams	181.1022729
Phyllospadine|C10609	384.1441876	-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	192.2023501
Phyllospadine|C10609	366.1335876	-1	[M+H-H2O]+	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	189.1629755
Phyllospadine|C10609	406.1261876	-1	[M+Na]+	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	195.8187903
Phyllospadine|C10609	401.1707876	-1	[M+NH4]+	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	195.0125172
Pilosine|C10610	287.1390426	-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	168.274875
Pilosine|C10610	269.1284426	-1	[M+H-H2O]+	DZOVBAVEJYPSLL-CFVMTHIKSA-N	C16H18N2O3	CN1C=NC=C1C[C@H]2COC(=O)[C@H]2[C@H](C3=CC=CC=C3)O	Alkaloids and derivatives	164.5712688
Pilosine|C10610	309.1210426	-1	[M+Na]+	DZOVBAVEJYPSLL-CFVMTHIKSA-N	C16H18N2O3	CN1C=NC=C1C[C@H]2COC(=O)[C@H]2[C@H](C3=CC=CC=C3)O	Alkaloids and derivatives	172.7029457
Pilosine|C10610	304.1656426	-1	[M+NH4]+	DZOVBAVEJYPSLL-CFVMTHIKSA-N	C16H18N2O3	CN1C=NC=C1C[C@H]2COC(=O)[C@H]2[C@H](C3=CC=CC=C3)O	Alkaloids and derivatives	171.7136377
Pithecolobine|C10611	383.3744625	-1	[M+H]+	QEGMJRQKNQFEEZ-UHFFFAOYSA-N	C22H46N4O	CCCCCCCCCC1CC(=O)NCCCNCCCCNCCCN1	Macrolactams	202.30527
Pithecolobine|C10611	365.3638625	-1	[M+H-H2O]+	QEGMJRQKNQFEEZ-UHFFFAOYSA-N	C22H46N4O	CCCCCCCCCC1CC(=O)NCCCNCCCCNCCCN1	Macrolactams	199.8819845
Pithecolobine|C10611	405.3564625	-1	[M+Na]+	QEGMJRQKNQFEEZ-UHFFFAOYSA-N	C22H46N4O	CCCCCCCCCC1CC(=O)NCCCNCCCCNCCCN1	Macrolactams	205.1751838
Pithecolobine|C10611	400.4010625	-1	[M+NH4]+	QEGMJRQKNQFEEZ-UHFFFAOYSA-N	C22H46N4O	CCCCCCCCCC1CC(=O)NCCCNCCCCNCCCN1	Macrolactams	204.5366687
Pleurostyline|C10612	404.2332774	-1	[M+H]+	DKCWAFAXQGAJSD-UHFFFAOYSA-N	C25H29N3O2	C1CCN2C(CCNC(=O)CC(NC1)C3=CC=CC=C3)C4=CC=CC=C4C=CC2=O	Macrolactams	199.9090779
Pleurostyline|C10612	386.2226774	-1	[M+H-H2O]+	DKCWAFAXQGAJSD-UHFFFAOYSA-N	C25H29N3O2	C1CCN2C(CCNC(=O)CC(NC1)C3=CC=CC=C3)C4=CC=CC=C4C=CC2=O	Macrolactams	197.4841748
Pleurostyline|C10612	426.2152774	-1	[M+Na]+	DKCWAFAXQGAJSD-UHFFFAOYSA-N	C25H29N3O2	C1CCN2C(CCNC(=O)CC(NC1)C3=CC=CC=C3)C4=CC=CC=C4C=CC2=O	Macrolactams	202.7769949
Pleurostyline|C10612	421.2598774	-1	[M+NH4]+	DKCWAFAXQGAJSD-UHFFFAOYSA-N	C25H29N3O2	C1CCN2C(CCNC(=O)CC(NC1)C3=CC=CC=C3)C4=CC=CC=C4C=CC2=O	Macrolactams	202.13931
Porritoxin|C10613	306.1700084	-1	[M+H]+	RKLUTDADUQVUMB-UHFFFAOYSA-N	C17H23NO4	CC1=C(C=C2C(=C1OC)CN(C2=O)CCO)OCC=C(C)C	Isoindolones	171.4528107
Porritoxin|C10613	288.1594084	-1	[M+H-H2O]+	RKLUTDADUQVUMB-UHFFFAOYSA-N	C17H23NO4	CC1=C(C=C2C(=C1OC)CN(C2=O)CCO)OCC=C(C)C	Isoindolones	168.3450381
Porritoxin|C10613	328.1520084	-1	[M+Na]+	RKLUTDADUQVUMB-UHFFFAOYSA-N	C17H23NO4	CC1=C(C=C2C(=C1OC)CN(C2=O)CCO)OCC=C(C)C	Isoindolones	175.1552279
Porritoxin|C10613	323.1966084	-1	[M+NH4]+	RKLUTDADUQVUMB-UHFFFAOYSA-N	C17H23NO4	CC1=C(C=C2C(=C1OC)CN(C2=O)CCO)OCC=C(C)C	Isoindolones	174.3293406
Securinine|C10614	218.1175788	-1	[M+H]+	SWZMSZQQJRKFBP-WZRBSPASSA-N	C13H15NO2	C1CCN2[C@H](C1)[C@]34C[C@H]2C=CC3=CC(=O)O4	Indolizidines	150.9416231
Securinine|C10614	200.1069788	-1	[M+H-H2O]+	SWZMSZQQJRKFBP-WZRBSPASSA-N	C13H15NO2	C1CCN2[C@H](C1)[C@]34C[C@H]2C=CC3=CC(=O)O4	Indolizidines	146.8807702
Securinine|C10614	240.0995788	-1	[M+Na]+	SWZMSZQQJRKFBP-WZRBSPASSA-N	C13H15NO2	C1CCN2[C@H](C1)[C@]34C[C@H]2C=CC3=CC(=O)O4	Indolizidines	155.8090616
Securinine|C10614	235.1441788	-1	[M+NH4]+	SWZMSZQQJRKFBP-WZRBSPASSA-N	C13H15NO2	C1CCN2[C@H](C1)[C@]34C[C@H]2C=CC3=CC(=O)O4	Indolizidines	154.7203983
Shihunine|C10615	204.1019288	-1	[M+H]+	YWAAZZCPWLHJAN-UHFFFAOYSA-N	C12H13NO2	CN1CCCC12C3=CC=CC=C3C(=O)O2	Benzofuranones	144.26581
Shihunine|C10615	186.0913288	-1	[M+H-H2O]+	YWAAZZCPWLHJAN-UHFFFAOYSA-N	C12H13NO2	CN1CCCC12C3=CC=CC=C3C(=O)O2	Benzofuranones	139.9354884
Shihunine|C10615	226.0839288	-1	[M+Na]+	YWAAZZCPWLHJAN-UHFFFAOYSA-N	C12H13NO2	CN1CCCC12C3=CC=CC=C3C(=O)O2	Benzofuranones	149.4626725
Shihunine|C10615	221.1285288	-1	[M+NH4]+	YWAAZZCPWLHJAN-UHFFFAOYSA-N	C12H13NO2	CN1CCCC12C3=CC=CC=C3C(=O)O2	Benzofuranones	148.2997021
(+)-Galbacin|C10616	341.1383739	-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	183.0270918
(+)-Galbacin|C10616	323.1277739	-1	[M+H-H2O]+	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	179.6762675
(+)-Galbacin|C10616	363.1203739	-1	[M+Na]+	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	187.0243291
(+)-Galbacin|C10616	358.1649739	-1	[M+NH4]+	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	186.1321577
Sirodesmin H|C10617	455.148287	-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	197.406224
Sirodesmin H|C10617	437.137687	-1	[M+H-H2O]+	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	195.4702387
Sirodesmin H|C10617	477.130287	-1	[M+Na]+	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	199.6802352
Sirodesmin H|C10617	472.174887	-1	[M+NH4]+	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	199.1761504
Sporidesmin|C10618	474.0555052	-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	197.5373778
Sporidesmin|C10618	456.0449052	-1	[M+H-H2O]+	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	195.6411802
Sporidesmin|C10618	496.0375052	-1	[M+Na]+	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	199.7609181
Sporidesmin|C10618	491.0821052	-1	[M+NH4]+	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	199.2683923
Taxine A|C10619	642.3272971	-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	248.2541823
Taxine A|C10619	624.3166971	-1	[M+H-H2O]+	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	247.4778035
Taxine A|C10619	664.3092971	-1	[M+Na]+	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	249.1270837
Taxine A|C10619	659.3538971	-1	[M+NH4]+	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	248.9374573
(-)-Tylocrebrine|C10620	394.2013086	-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	194.3393373
(-)-Tylocrebrine|C10620	376.1907086	-1	[M+H-H2O]+	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	191.5864957
(-)-Tylocrebrine|C10620	416.1833086	-1	[M+Na]+	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	197.6087536
(-)-Tylocrebrine|C10620	411.2279086	-1	[M+NH4]+	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	196.8804454
Grandisin|C10622	433.2221036	-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	206.0873194
Grandisin|C10622	415.2115036	-1	[M+H-H2O]+	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	203.5756703
Grandisin|C10622	455.2041036	-1	[M+Na]+	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	209.0622817
Grandisin|C10622	450.2487036	-1	[M+NH4]+	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	208.4003522
Tylophorine|C10623	394.2013086	-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	194.9819434
Tylophorine|C10623	376.1907086	-1	[M+H-H2O]+	SSEUDFYBEOIWGF-AWEZNQCLSA-N	C24H27NO4	COC1=C(C=C2C(=C1)C3=C(CN4CCC[C@H]4C3)C5=CC(=C(C=C52)OC)OC)OC	Phenanthroindolizidines	192.2489116
Tylophorine|C10623	416.1833086	-1	[M+Na]+	SSEUDFYBEOIWGF-AWEZNQCLSA-N	C24H27NO4	COC1=C(C=C2C(=C1)C3=C(CN4CCC[C@H]4C3)C5=CC(=C(C=C52)OC)OC)OC	Phenanthroindolizidines	198.2272371
Tylophorine|C10623	411.2279086	-1	[M+NH4]+	SSEUDFYBEOIWGF-AWEZNQCLSA-N	C24H27NO4	COC1=C(C=C2C(=C1)C3=C(CN4CCC[C@H]4C3)C5=CC(=C(C=C52)OC)OC)OC	Phenanthroindolizidines	197.5043611
Verruculotoxin|C10624	245.1648634	-1	[M+H]+	CUANCTHYEDWUMU-KBPBESRZSA-N	C15H20N2O	C1CCN2C[C@@H](NC(=O)[C@@H]2C1)CC3=CC=CC=C3	Alpha amino acid amides	159.8099607
Verruculotoxin|C10624	227.1542634	-1	[M+H-H2O]+	CUANCTHYEDWUMU-KBPBESRZSA-N	C15H20N2O	C1CCN2C[C@@H](NC(=O)[C@@H]2C1)CC3=CC=CC=C3	Alpha amino acid amides	156.0847906
Verruculotoxin|C10624	267.1468634	-1	[M+Na]+	CUANCTHYEDWUMU-KBPBESRZSA-N	C15H20N2O	C1CCN2C[C@@H](NC(=O)[C@@H]2C1)CC3=CC=CC=C3	Alpha amino acid amides	164.2662782
Verruculotoxin|C10624	262.1914634	-1	[M+NH4]+	CUANCTHYEDWUMU-KBPBESRZSA-N	C15H20N2O	C1CCN2C[C@@H](NC(=O)[C@@H]2C1)CC3=CC=CC=C3	Alpha amino acid amides	163.2704215
Withasomnine|C10625	185.1073485	-1	[M+H]+	FOJCJLSJZFQCID-UHFFFAOYSA-N	C12H12N2	C1CC2=C(C=NN2C1)C3=CC=CC=C3	Phenylpyrazoles	140.5441588
Withasomnine|C10625	167.0967485	-1	[M+H-H2O]+	FOJCJLSJZFQCID-UHFFFAOYSA-N	C12H12N2	C1CC2=C(C=NN2C1)C3=CC=CC=C3	Phenylpyrazoles	136.0102109
Withasomnine|C10625	207.0893485	-1	[M+Na]+	FOJCJLSJZFQCID-UHFFFAOYSA-N	C12H12N2	C1CC2=C(C=NN2C1)C3=CC=CC=C3	Phenylpyrazoles	145.9909393
Withasomnine|C10625	202.1339485	-1	[M+NH4]+	FOJCJLSJZFQCID-UHFFFAOYSA-N	C12H12N2	C1CC2=C(C=NN2C1)C3=CC=CC=C3	Phenylpyrazoles	144.7715019
Zinnimidine|C10626	262.1437936	-1	[M+H]+	DSOITGJEUKHAJN-UHFFFAOYSA-N	C15H19NO3	CC1=C(C=C2C(=C1OC)CNC2=O)OCC=C(C)C	Isoindolones	159.1626477
Zinnimidine|C10626	244.1331936	-1	[M+H-H2O]+	DSOITGJEUKHAJN-UHFFFAOYSA-N	C15H19NO3	CC1=C(C=C2C(=C1OC)CNC2=O)OCC=C(C)C	Isoindolones	155.5987018
Zinnimidine|C10626	284.1257936	-1	[M+Na]+	DSOITGJEUKHAJN-UHFFFAOYSA-N	C15H19NO3	CC1=C(C=C2C(=C1OC)CNC2=O)OCC=C(C)C	Isoindolones	163.4221104
Zinnimidine|C10626	279.1703936	-1	[M+NH4]+	DSOITGJEUKHAJN-UHFFFAOYSA-N	C15H19NO3	CC1=C(C=C2C(=C1OC)CNC2=O)OCC=C(C)C	Isoindolones	162.4706335
Hinokinin|C10627	355.1176384	-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	185.2008059
Hinokinin|C10627	337.1070384	-1	[M+H-H2O]+	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	182.0041441
Hinokinin|C10627	377.0996384	-1	[M+Na]+	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	189.0092215
Hinokinin|C10627	372.1442384	-1	[M+NH4]+	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	188.1596764
cis-Hinokiresinol|C10628	253.1223299	-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	159.9993738
cis-Hinokiresinol|C10628	235.1117299	-1	[M+H-H2O]+	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	155.9321936
cis-Hinokiresinol|C10628	275.1043299	-1	[M+Na]+	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	164.872493
cis-Hinokiresinol|C10628	270.1489299	-1	[M+NH4]+	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	163.7827422
Acronidine|C10629	312.1230582	-1	[M+H]+	MUJFBNIGLPDCAE-UHFFFAOYSA-N	C18H17NO4	CC1(C=CC2=C3C(=CC(=C2O1)OC)N=C4C(=C3OC)C=CO4)C	Chromenopyridines	171.6676163
Acronidine|C10629	294.1124582	-1	[M+H-H2O]+	MUJFBNIGLPDCAE-UHFFFAOYSA-N	C18H17NO4	CC1(C=CC2=C3C(=CC(=C2O1)OC)N=C4C(=C3OC)C=CO4)C	Chromenopyridines	168.1313346
Acronidine|C10629	334.1050582	-1	[M+Na]+	MUJFBNIGLPDCAE-UHFFFAOYSA-N	C18H17NO4	CC1(C=CC2=C3C(=CC(=C2O1)OC)N=C4C(=C3OC)C=CO4)C	Chromenopyridines	175.8918043
Acronidine|C10629	329.1496582	-1	[M+NH4]+	MUJFBNIGLPDCAE-UHFFFAOYSA-N	C18H17NO4	CC1(C=CC2=C3C(=CC(=C2O1)OC)N=C4C(=C3OC)C=CO4)C	Chromenopyridines	174.9484198
Honokiol|C10630	267.13798	-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	163.9368905
Honokiol|C10630	249.12738	-1	[M+H-H2O]+	FVYXIJYOAGAUQK-UHFFFAOYSA-N	C18H18O2	C=CCC1=CC(=C(C=C1)O)C2=CC(=C(C=C2)O)CC=C	Biphenyls and derivatives	160.0890404
Honokiol|C10630	289.11998	-1	[M+Na]+	FVYXIJYOAGAUQK-UHFFFAOYSA-N	C18H18O2	C=CCC1=CC(=C(C=C1)O)C2=CC(=C(C=C2)O)CC=C	Biphenyls and derivatives	168.5427655
Honokiol|C10630	284.16458	-1	[M+NH4]+	FVYXIJYOAGAUQK-UHFFFAOYSA-N	C18H18O2	C=CCC1=CC(=C(C=C1)O)C2=CC(=C(C=C2)O)CC=C	Biphenyls and derivatives	167.5132108
Acronycidine|C10631	290.1023227	-1	[M+H]+	XTCGYRFLVLFRGW-UHFFFAOYSA-N	C15H15NO5	COC1=CC(=C(C2=C1C(=C3C=COC3=N2)OC)OC)OC	Furanoquinolines	165.0015129
Acronycidine|C10631	272.0917227	-1	[M+H-H2O]+	XTCGYRFLVLFRGW-UHFFFAOYSA-N	C15H15NO5	COC1=CC(=C(C2=C1C(=C3C=COC3=N2)OC)OC)OC	Furanoquinolines	161.3543408
Acronycidine|C10631	312.0843227	-1	[M+Na]+	XTCGYRFLVLFRGW-UHFFFAOYSA-N	C15H15NO5	COC1=CC(=C(C2=C1C(=C3C=COC3=N2)OC)OC)OC	Furanoquinolines	169.3604065
Acronycidine|C10631	307.1289227	-1	[M+NH4]+	XTCGYRFLVLFRGW-UHFFFAOYSA-N	C15H15NO5	COC1=CC(=C(C2=C1C(=C3C=COC3=N2)OC)OC)OC	Furanoquinolines	168.3867205
Acronycine|C10632	322.1437936	-1	[M+H]+	SMPZPKRDRQOOHT-UHFFFAOYSA-N	C20H19NO3	CC1(C=CC2=C3C(=C(C=C2O1)OC)C(=O)C4=CC=CC=C4N3C)C	Acridones	175.2717809
Acronycine|C10632	304.1331936	-1	[M+H-H2O]+	SMPZPKRDRQOOHT-UHFFFAOYSA-N	C20H19NO3	CC1(C=CC2=C3C(=C(C=C2O1)OC)C(=O)C4=CC=CC=C4N3C)C	Acridones	171.7622237
Acronycine|C10632	344.1257936	-1	[M+Na]+	SMPZPKRDRQOOHT-UHFFFAOYSA-N	C20H19NO3	CC1(C=CC2=C3C(=C(C=C2O1)OC)C(=O)C4=CC=CC=C4N3C)C	Acridones	179.4643319
Acronycine|C10632	339.1703936	-1	[M+NH4]+	SMPZPKRDRQOOHT-UHFFFAOYSA-N	C20H19NO3	CC1(C=CC2=C3C(=C(C=C2O1)OC)C(=O)C4=CC=CC=C4N3C)C	Acridones	178.5279837
Justicidin A|C10633	395.1125531	-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	191.3365453
Justicidin A|C10633	377.1019531	-1	[M+H-H2O]+	ANFSXHKDCKWWDB-UHFFFAOYSA-N	C22H18O7	COC1=C(C=C2C(=C1)C(=C3C(=C2OC)COC3=O)C4=CC5=C(C=C4)OCO5)OC	Arylnaphthalene lignans	188.4424005
Justicidin A|C10633	417.0945531	-1	[M+Na]+	ANFSXHKDCKWWDB-UHFFFAOYSA-N	C22H18O7	COC1=C(C=C2C(=C1)C(=C3C(=C2OC)COC3=O)C4=CC5=C(C=C4)OCO5)OC	Arylnaphthalene lignans	194.7754726
Justicidin A|C10633	412.1391531	-1	[M+NH4]+	ANFSXHKDCKWWDB-UHFFFAOYSA-N	C22H18O7	COC1=C(C=C2C(=C1)C(=C3C(=C2OC)COC3=O)C4=CC5=C(C=C4)OCO5)OC	Arylnaphthalene lignans	194.0092374
Acrophylline|C10634	284.1281435	-1	[M+H]+	GARIOWCJZYSSOE-UHFFFAOYSA-N	C17H17NO3	CC(=CCN1C2=C(C=CC(=C2)OC)C(=O)C3=C1OC=C3)C	Furanoquinolines	163.545456
Acrophylline|C10634	266.1175435	-1	[M+H-H2O]+	GARIOWCJZYSSOE-UHFFFAOYSA-N	C17H17NO3	CC(=CCN1C2=C(C=CC(=C2)OC)C(=O)C3=C1OC=C3)C	Furanoquinolines	159.9108574
Acrophylline|C10634	306.1101435	-1	[M+Na]+	GARIOWCJZYSSOE-UHFFFAOYSA-N	C17H17NO3	CC(=CCN1C2=C(C=CC(=C2)OC)C(=O)C3=C1OC=C3)C	Furanoquinolines	167.8903447
Acrophylline|C10634	301.1547435	-1	[M+NH4]+	GARIOWCJZYSSOE-UHFFFAOYSA-N	C17H17NO3	CC(=CCN1C2=C(C=CC(=C2)OC)C(=O)C3=C1OC=C3)C	Furanoquinolines	166.9196871
Aniflorine|C10635	352.1655917	-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	182.4274005
Aniflorine|C10635	334.1549917	-1	[M+H-H2O]+	HSGFCNFPJXZBFJ-HXUWFJFHSA-N	C20H21N3O3	CN(C)C1=CC=CC=C1[C@@]2(CCN3C2=NC4=C(C3=O)C=CC=C4OC)O	Quinazolines	179.3779481
Aniflorine|C10635	374.1475917	-1	[M+Na]+	HSGFCNFPJXZBFJ-HXUWFJFHSA-N	C20H21N3O3	CN(C)C1=CC=CC=C1[C@@]2(CCN3C2=NC4=C(C3=O)C=CC=C4OC)O	Quinazolines	186.0571823
Aniflorine|C10635	369.1921917	-1	[M+NH4]+	HSGFCNFPJXZBFJ-HXUWFJFHSA-N	C20H21N3O3	CN(C)C1=CC=CC=C1[C@@]2(CCN3C2=NC4=C(C3=O)C=CC=C4OC)O	Quinazolines	185.2478042
Justicidin B|C10636	365.1019884	-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	184.666329
Justicidin B|C10636	347.0913884	-1	[M+H-H2O]+	RTDRYYULUYRTAN-UHFFFAOYSA-N	C21H16O6	COC1=CC2=CC3=C(C(=C2C=C1OC)C4=CC5=C(C=C4)OCO5)C(=O)OC3	Arylnaphthalene lignans	181.5502264
Justicidin B|C10636	387.0839884	-1	[M+Na]+	RTDRYYULUYRTAN-UHFFFAOYSA-N	C21H16O6	COC1=CC2=CC3=C(C(=C2C=C1OC)C4=CC5=C(C=C4)OCO5)C(=O)OC3	Arylnaphthalene lignans	188.3760381
Justicidin B|C10636	382.1285884	-1	[M+NH4]+	RTDRYYULUYRTAN-UHFFFAOYSA-N	C21H16O6	COC1=CC2=CC3=C(C(=C2C=C1OC)C4=CC5=C(C=C4)OCO5)C(=O)OC3	Arylnaphthalene lignans	187.5487787
Anisessine|C10637	350.1499416	-1	[M+H]+	XESDUHSYWZBXPQ-UHFFFAOYSA-N	C20H19N3O3	CCOC(=O)C1=CC=CC=C1NC2CCN3C2=NC4=CC=CC=C4C3=O	Quinazolines	183.0936001
Anisessine|C10637	332.1393416	-1	[M+H-H2O]+	XESDUHSYWZBXPQ-UHFFFAOYSA-N	C20H19N3O3	CCOC(=O)C1=CC=CC=C1NC2CCN3C2=NC4=CC=CC=C4C3=O	Quinazolines	180.2101146
Anisessine|C10637	372.1319416	-1	[M+Na]+	XESDUHSYWZBXPQ-UHFFFAOYSA-N	C20H19N3O3	CCOC(=O)C1=CC=CC=C1NC2CCN3C2=NC4=CC=CC=C4C3=O	Quinazolines	186.5197848
Anisessine|C10637	367.1765416	-1	[M+NH4]+	XESDUHSYWZBXPQ-UHFFFAOYSA-N	C20H19N3O3	CCOC(=O)C1=CC=CC=C1NC2CCN3C2=NC4=CC=CC=C4C3=O	Quinazolines	185.7564
Anisotine|C10639	350.1499416	-1	[M+H]+	FZKRWTVMKFSFSG-UHFFFAOYSA-N	C20H19N3O3	CNC1=C(C=C(C=C1)C2CCN3C2=NC4=CC=CC=C4C3=O)C(=O)OC	Quinazolines	182.7547352
Anisotine|C10639	332.1393416	-1	[M+H-H2O]+	FZKRWTVMKFSFSG-UHFFFAOYSA-N	C20H19N3O3	CNC1=C(C=C(C=C1)C2CCN3C2=NC4=CC=CC=C4C3=O)C(=O)OC	Quinazolines	179.7518156
Anisotine|C10639	372.1319416	-1	[M+Na]+	FZKRWTVMKFSFSG-UHFFFAOYSA-N	C20H19N3O3	CNC1=C(C=C(C=C1)C2CCN3C2=NC4=CC=CC=C4C3=O)C(=O)OC	Quinazolines	186.3267438
Anisotine|C10639	367.1765416	-1	[M+NH4]+	FZKRWTVMKFSFSG-UHFFFAOYSA-N	C20H19N3O3	CNC1=C(C=C(C=C1)C2CCN3C2=NC4=CC=CC=C4C3=O)C(=O)OC	Quinazolines	185.5304829
Kadsurin A|C10640	373.1645887	-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	190.3188144
Kadsurin A|C10640	355.1539887	-1	[M+H-H2O]+	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	187.3451828
Kadsurin A|C10640	395.1465887	-1	[M+Na]+	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	193.8572449
Kadsurin A|C10640	390.1911887	-1	[M+NH4]+	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	193.0683429
Aurachin D|C10641	364.2635149	-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	197.9646326
Aurachin D|C10641	346.2529149	-1	[M+H-H2O]+	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	195.1264472
Aurachin D|C10641	386.2455149	-1	[M+Na]+	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	201.3454816
Aurachin D|C10641	381.2901149	-1	[M+NH4]+	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	200.5913592
Arborine|C10642	251.1179132	-1	[M+H]+	XVPZRKIQCKKYNE-UHFFFAOYSA-N	C16H14N2O	CN1C2=CC=CC=C2C(=O)N=C1CC3=CC=CC=C3	Quinazolines	157.8624377
Arborine|C10642	233.1073132	-1	[M+H-H2O]+	XVPZRKIQCKKYNE-UHFFFAOYSA-N	C16H14N2O	CN1C2=CC=CC=C2C(=O)N=C1CC3=CC=CC=C3	Quinazolines	153.9595076
Arborine|C10642	273.0999132	-1	[M+Na]+	XVPZRKIQCKKYNE-UHFFFAOYSA-N	C16H14N2O	CN1C2=CC=CC=C2C(=O)N=C1CC3=CC=CC=C3	Quinazolines	162.5350945
Arborine|C10642	268.1445132	-1	[M+NH4]+	XVPZRKIQCKKYNE-UHFFFAOYSA-N	C16H14N2O	CN1C2=CC=CC=C2C(=O)N=C1CC3=CC=CC=C3	Quinazolines	161.4905306
Arborinine|C10643	286.1074081	-1	[M+H]+	ATBZZQPALSPNMF-UHFFFAOYSA-N	C16H15NO4	CN1C2=CC=CC=C2C(=O)C3=C(C(=C(C=C31)OC)OC)O	Acridones	164.3462727
Arborinine|C10643	268.0968081	-1	[M+H-H2O]+	ATBZZQPALSPNMF-UHFFFAOYSA-N	C16H15NO4	CN1C2=CC=CC=C2C(=O)C3=C(C(=C(C=C31)OC)OC)O	Acridones	160.6271869
Arborinine|C10643	308.0894081	-1	[M+Na]+	ATBZZQPALSPNMF-UHFFFAOYSA-N	C16H15NO4	CN1C2=CC=CC=C2C(=O)C3=C(C(=C(C=C31)OC)OC)O	Acridones	168.7932579
Arborinine|C10643	303.1340081	-1	[M+NH4]+	ATBZZQPALSPNMF-UHFFFAOYSA-N	C16H15NO4	CN1C2=CC=CC=C2C(=O)C3=C(C(=C(C=C31)OC)OC)O	Acridones	167.7996843
Atalanine|C10644	611.2024308	-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	241.8840781
Atalanine|C10644	593.1918308	-1	[M+H-H2O]+	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	240.5986278
Atalanine|C10644	633.1844308	-1	[M+Na]+	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	243.3691904
Atalanine|C10644	628.2290308	-1	[M+NH4]+	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	243.0424378
Atalaphylline|C10645	380.1856585	-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	191.7151477
Atalaphylline|C10645	362.1750585	-1	[M+H-H2O]+	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	188.8792485
Atalaphylline|C10645	402.1676585	-1	[M+Na]+	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	195.0857028
Atalaphylline|C10645	397.2122585	-1	[M+NH4]+	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	194.3346199
Lariciresinol|C10646	361.1645887	-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	187.7193115
Lariciresinol|C10646	343.1539887	-1	[M+H-H2O]+	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	184.6185759
Lariciresinol|C10646	383.1465887	-1	[M+Na]+	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	191.4107014
Lariciresinol|C10646	378.1911887	-1	[M+NH4]+	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	190.5875296
Balfourodine|C10647	290.1387082	-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	166.5286163
Balfourodine|C10647	272.1281082	-1	[M+H-H2O]+	VPNKCPHNFBSHAP-GFCCVEGCSA-N	C16H19NO4	CC(C)([C@H]1CC2=C(O1)N(C3=C(C2=O)C=CC=C3OC)C)O	Dihydrofuranoquinolines	162.9776552
Balfourodine|C10647	312.1207082	-1	[M+Na]+	VPNKCPHNFBSHAP-GFCCVEGCSA-N	C16H19NO4	CC(C)([C@H]1CC2=C(O1)N(C3=C(C2=O)C=CC=C3OC)C)O	Dihydrofuranoquinolines	170.7710098
Balfourodine|C10647	307.1653082	-1	[M+NH4]+	VPNKCPHNFBSHAP-GFCCVEGCSA-N	C16H19NO4	CC(C)([C@H]1CC2=C(O1)N(C3=C(C2=O)C=CC=C3OC)C)O	Dihydrofuranoquinolines	169.8234955
Balfourodinium|C10648	305.1621834	-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	170.8879054
Balfourodinium|C10648	287.1515834	-1	[M+H-H2O]+	OQZCPLGYHZLFBM-CYBMUJFWSA-N	C17H22NO4	CC(C)([C@H]1CC2=C(C3=C(C(=CC=C3)OC)[N+](=C2O1)C)OC)O	Dihydrofuranoquinolines	167.5380154
Balfourodinium|C10648	327.1441834	-1	[M+Na]+	OQZCPLGYHZLFBM-CYBMUJFWSA-N	C17H22NO4	CC(C)([C@H]1CC2=C(C3=C(C(=CC=C3)OC)[N+](=C2O1)C)OC)O	Dihydrofuranoquinolines	174.8854655
Balfourodinium|C10648	322.1887834	-1	[M+NH4]+	OQZCPLGYHZLFBM-CYBMUJFWSA-N	C17H22NO4	CC(C)([C@H]1CC2=C(C3=C(C(=CC=C3)OC)[N+](=C2O1)C)OC)O	Dihydrofuranoquinolines	173.9930836
Bucharaine|C10649	332.1856585	-1	[M+H]+	PBWIOAMUZKICDN-JLHYYAGUSA-N	C19H25NO4	C/C(=C\COC1=CC(=O)NC2=CC=CC=C21)/CCC(C(C)(C)O)O	Hydroquinolones	180.6630828
Bucharaine|C10649	314.1750585	-1	[M+H-H2O]+	PBWIOAMUZKICDN-JLHYYAGUSA-N	C19H25NO4	C/C(=C\COC1=CC(=O)NC2=CC=CC=C21)/CCC(C(C)(C)O)O	Hydroquinolones	177.7485947
Bucharaine|C10649	354.1676585	-1	[M+Na]+	PBWIOAMUZKICDN-JLHYYAGUSA-N	C19H25NO4	C/C(=C\COC1=CC(=O)NC2=CC=CC=C21)/CCC(C(C)(C)O)O	Hydroquinolones	184.1290746
Bucharaine|C10649	349.2122585	-1	[M+NH4]+	PBWIOAMUZKICDN-JLHYYAGUSA-N	C19H25NO4	C/C(=C\COC1=CC(=O)NC2=CC=CC=C21)/CCC(C(C)(C)O)O	Hydroquinolones	183.3565288
Licarin A|C10650	327.1591094	-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	180.1060845
Licarin A|C10650	309.1485094	-1	[M+H-H2O]+	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	176.7075387
Licarin A|C10650	349.1411094	-1	[M+Na]+	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	184.1627612
Licarin A|C10650	344.1857094	-1	[M+NH4]+	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	183.2570775
Magnolol|C10651	267.13798	-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	163.9335803
Magnolol|C10651	249.12738	-1	[M+H-H2O]+	VVOAZFWZEDHOOU-UHFFFAOYSA-N	C18H18O2	C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)CC=C)O	Biphenyls and derivatives	160.0856738
Magnolol|C10651	289.11998	-1	[M+Na]+	VVOAZFWZEDHOOU-UHFFFAOYSA-N	C18H18O2	C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)CC=C)O	Biphenyls and derivatives	168.5395403
Magnolol|C10651	284.16458	-1	[M+NH4]+	VVOAZFWZEDHOOU-UHFFFAOYSA-N	C18H18O2	C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)CC=C)O	Biphenyls and derivatives	167.5099648
Bucharidine|C10652	332.1856585	-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	180.0456989
Bucharidine|C10652	314.1750585	-1	[M+H-H2O]+	FNNBYKQCHDQXOO-UHFFFAOYSA-N	C19H25NO4	CC(C1=C(C2=CC=CC=C2NC1=O)O)C3(CCC(C(O3)(C)C)O)C	Hydroquinolones	176.7581577
Bucharidine|C10652	354.1676585	-1	[M+Na]+	FNNBYKQCHDQXOO-UHFFFAOYSA-N	C19H25NO4	CC(C1=C(C2=CC=CC=C2NC1=O)O)C3(CCC(C(O3)(C)C)O)C	Hydroquinolones	183.966887
Bucharidine|C10652	349.2122585	-1	[M+NH4]+	FNNBYKQCHDQXOO-UHFFFAOYSA-N	C19H25NO4	CC(C1=C(C2=CC=CC=C2NC1=O)O)C3(CCC(C(O3)(C)C)O)C	Hydroquinolones	183.0917446
Buntanine|C10653	356.1492729	-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	184.6016252
Buntanine|C10653	338.1386729	-1	[M+H-H2O]+	XUUGIWDILRFFER-UHFFFAOYSA-N	C20H21NO5	CC(=CCC1=C(C=C2C(=C1O)C(=O)C3=C(N2C)C(=C(C=C3)O)OC)O)C	Acridones	181.4986195
Buntanine|C10653	378.1312729	-1	[M+Na]+	XUUGIWDILRFFER-UHFFFAOYSA-N	C20H21NO5	CC(=CCC1=C(C=C2C(=C1O)C(=O)C3=C(N2C)C(=C(C=C3)O)OC)O)C	Acridones	188.2966147
Buntanine|C10653	373.1758729	-1	[M+NH4]+	XUUGIWDILRFFER-UHFFFAOYSA-N	C20H21NO5	CC(=CCC1=C(C=C2C(=C1O)C(=O)C3=C(N2C)C(=C(C=C3)O)OC)O)C	Acridones	187.4725523
Casimiroin|C10654	234.0761079	-1	[M+H]+	DPXXJCMMMXZVSW-UHFFFAOYSA-N	C12H11NO4	CN1C(=O)C=C(C2=C1C3=C(C=C2)OCO3)OC	Hydroquinolones	149.1348259
Casimiroin|C10654	216.0655079	-1	[M+H-H2O]+	DPXXJCMMMXZVSW-UHFFFAOYSA-N	C12H11NO4	CN1C(=O)C=C(C2=C1C3=C(C=C2)OCO3)OC	Hydroquinolones	144.9859388
Casimiroin|C10654	256.0581079	-1	[M+Na]+	DPXXJCMMMXZVSW-UHFFFAOYSA-N	C12H11NO4	CN1C(=O)C=C(C2=C1C3=C(C=C2)OCO3)OC	Hydroquinolones	154.1082814
Casimiroin|C10654	251.1027079	-1	[M+NH4]+	DPXXJCMMMXZVSW-UHFFFAOYSA-N	C12H11NO4	CN1C(=O)C=C(C2=C1C3=C(C=C2)OCO3)OC	Hydroquinolones	152.9958563
Cusparine|C10655	308.1281435	-1	[M+H]+	RIXOVHWIYRZQDC-UHFFFAOYSA-N	C19H17NO3	COC1=CC(=NC2=CC=CC=C21)CCC3=CC4=C(C=C3)OCO4	Quinolines and derivatives	175.0584059
Cusparine|C10655	290.1175435	-1	[M+H-H2O]+	RIXOVHWIYRZQDC-UHFFFAOYSA-N	C19H17NO3	COC1=CC(=NC2=CC=CC=C21)CCC3=CC4=C(C=C3)OCO4	Quinolines and derivatives	171.3797514
Cusparine|C10655	330.1101435	-1	[M+Na]+	RIXOVHWIYRZQDC-UHFFFAOYSA-N	C19H17NO3	COC1=CC(=NC2=CC=CC=C21)CCC3=CC4=C(C=C3)OCO4	Quinolines and derivatives	179.45592
Cusparine|C10655	325.1547435	-1	[M+NH4]+	RIXOVHWIYRZQDC-UHFFFAOYSA-N	C19H17NO3	COC1=CC(=NC2=CC=CC=C21)CCC3=CC4=C(C=C3)OCO4	Quinolines and derivatives	178.473508
Deoxypeganine|C10656	173.1073485	-1	[M+H]+	WUFQLZTXIWKION-UHFFFAOYSA-N	C11H12N2	C1CC2=NC3=CC=CC=C3CN2C1	Quinazolines	137.6123423
Deoxypeganine|C10656	155.0967485	-1	[M+H-H2O]+	WUFQLZTXIWKION-UHFFFAOYSA-N	C11H12N2	C1CC2=NC3=CC=CC=C3CN2C1	Quinazolines	133.1648177
Deoxypeganine|C10656	195.0893485	-1	[M+Na]+	WUFQLZTXIWKION-UHFFFAOYSA-N	C11H12N2	C1CC2=NC3=CC=CC=C3CN2C1	Quinazolines	142.9543877
Deoxypeganine|C10656	190.1339485	-1	[M+NH4]+	WUFQLZTXIWKION-UHFFFAOYSA-N	C11H12N2	C1CC2=NC3=CC=CC=C3CN2C1	Quinazolines	141.7584886
Magnosalicin|C10657	433.2221036	-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	206.1235119
Magnosalicin|C10657	415.2115036	-1	[M+H-H2O]+	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	203.6482002
Magnosalicin|C10657	455.2041036	-1	[M+Na]+	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	209.0541544
Magnosalicin|C10657	450.2487036	-1	[M+NH4]+	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	208.4022124
Magnoshinin|C10658	415.2115389	-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	199.5123475
Magnoshinin|C10658	397.2009389	-1	[M+H-H2O]+	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	196.9019093
Magnoshinin|C10658	437.1935389	-1	[M+Na]+	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	202.6079894
Magnoshinin|C10658	432.2381389	-1	[M+NH4]+	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	201.9188481
Deoxyvasicinone|C10659	187.086613	-1	[M+H]+	VARHXCYGZKSOOO-UHFFFAOYSA-N	C11H10N2O	C1CC2=NC3=CC=CC=C3C(=O)N2C1	Quinazolines	139.8346779
Deoxyvasicinone|C10659	169.076013	-1	[M+H-H2O]+	VARHXCYGZKSOOO-UHFFFAOYSA-N	C11H10N2O	C1CC2=NC3=CC=CC=C3C(=O)N2C1	Quinazolines	135.4812095
Deoxyvasicinone|C10659	209.068613	-1	[M+Na]+	VARHXCYGZKSOOO-UHFFFAOYSA-N	C11H10N2O	C1CC2=NC3=CC=CC=C3C(=O)N2C1	Quinazolines	145.0607276
Deoxyvasicinone|C10659	204.113213	-1	[M+NH4]+	VARHXCYGZKSOOO-UHFFFAOYSA-N	C11H10N2O	C1CC2=NC3=CC=CC=C3C(=O)N2C1	Quinazolines	143.8910897
Dictamnine|C10660	200.0706286	-1	[M+H]+	WIONIXOBNMDJFJ-UHFFFAOYSA-N	C12H9NO2	COC1=C2C=COC2=NC3=CC=CC=C31	Furanoquinolines	141.0284196
Dictamnine|C10660	182.0600286	-1	[M+H-H2O]+	WIONIXOBNMDJFJ-UHFFFAOYSA-N	C12H9NO2	COC1=C2C=COC2=NC3=CC=CC=C31	Furanoquinolines	136.5296158
Dictamnine|C10660	222.0526286	-1	[M+Na]+	WIONIXOBNMDJFJ-UHFFFAOYSA-N	C12H9NO2	COC1=C2C=COC2=NC3=CC=CC=C31	Furanoquinolines	146.4310197
Dictamnine|C10660	217.0972286	-1	[M+NH4]+	WIONIXOBNMDJFJ-UHFFFAOYSA-N	C12H9NO2	COC1=C2C=COC2=NC3=CC=CC=C31	Furanoquinolines	145.2216635
Dubamine|C10661	250.0862787	-1	[M+H]+	VQHLFUQPZRTKIV-UHFFFAOYSA-N	C16H11NO2	C1OC2=C(O1)C=C(C=C2)C3=NC4=CC=CC=C4C=C3	Quinolines and derivatives	157.1096181
Dubamine|C10661	232.0756787	-1	[M+H-H2O]+	VQHLFUQPZRTKIV-UHFFFAOYSA-N	C16H11NO2	C1OC2=C(O1)C=C(C=C2)C3=NC4=CC=CC=C4C=C3	Quinolines and derivatives	152.961607
Dubamine|C10661	272.0682787	-1	[M+Na]+	VQHLFUQPZRTKIV-UHFFFAOYSA-N	C16H11NO2	C1OC2=C(O1)C=C(C=C2)C3=NC4=CC=CC=C4C=C3	Quinolines and derivatives	162.0818159
Dubamine|C10661	267.1128787	-1	[M+NH4]+	VQHLFUQPZRTKIV-UHFFFAOYSA-N	C16H11NO2	C1OC2=C(O1)C=C(C=C2)C3=NC4=CC=CC=C4C=C3	Quinolines and derivatives	160.9696912
Dubinidine|C10662	276.1230582	-1	[M+H]+	NETGEQWGGLFVRL-UHFFFAOYSA-N	C15H17NO4	CC(CO)(C1CC2=C(C3=CC=CC=C3N=C2O1)OC)O	Dihydrofuranoquinolines	164.0211865
Dubinidine|C10662	258.1124582	-1	[M+H-H2O]+	NETGEQWGGLFVRL-UHFFFAOYSA-N	C15H17NO4	CC(CO)(C1CC2=C(C3=CC=CC=C3N=C2O1)OC)O	Dihydrofuranoquinolines	160.3338723
Dubinidine|C10662	298.1050582	-1	[M+Na]+	NETGEQWGGLFVRL-UHFFFAOYSA-N	C15H17NO4	CC(CO)(C1CC2=C(C3=CC=CC=C3N=C2O1)OC)O	Dihydrofuranoquinolines	168.4299133
Dubinidine|C10662	293.1496582	-1	[M+NH4]+	NETGEQWGGLFVRL-UHFFFAOYSA-N	C15H17NO4	CC(CO)(C1CC2=C(C3=CC=CC=C3N=C2O1)OC)O	Dihydrofuranoquinolines	167.4449146
Echinopsine|C10663	160.075714	-1	[M+H]+	CSJAXRKDCCWCSJ-UHFFFAOYSA-N	C10H9NO	CN1C=CC(=O)C2=CC=CC=C21	Hydroquinolones	130.0511819
Echinopsine|C10663	142.065114	-1	[M+H-H2O]+	CSJAXRKDCCWCSJ-UHFFFAOYSA-N	C10H9NO	CN1C=CC(=O)C2=CC=CC=C21	Hydroquinolones	125.2620662
Echinopsine|C10663	182.057714	-1	[M+Na]+	CSJAXRKDCCWCSJ-UHFFFAOYSA-N	C10H9NO	CN1C=CC(=O)C2=CC=CC=C21	Hydroquinolones	135.8109978
Echinopsine|C10663	177.102314	-1	[M+NH4]+	CSJAXRKDCCWCSJ-UHFFFAOYSA-N	C10H9NO	CN1C=CC(=O)C2=CC=CC=C21	Hydroquinolones	134.520846
Acetosyringone|C10664	197.080859	-1	[M+H]+	OJOBTAOGJIWAGB-UHFFFAOYSA-N	C10H12O4	CC(=O)C1=CC(=C(C(=C1)OC)O)OC	Alkyl-phenylketones	142.4120536
Acetosyringone|C10664	179.070259	-1	[M+H-H2O]+	OJOBTAOGJIWAGB-UHFFFAOYSA-N	C10H12O4	CC(=O)C1=CC(=C(C(=C1)OC)O)OC	Alkyl-phenylketones	138.2444737
Acetosyringone|C10664	219.062859	-1	[M+Na]+	OJOBTAOGJIWAGB-UHFFFAOYSA-N	C10H12O4	CC(=O)C1=CC(=C(C(=C1)OC)O)OC	Alkyl-phenylketones	147.4104831
Acetosyringone|C10664	214.107459	-1	[M+NH4]+	OJOBTAOGJIWAGB-UHFFFAOYSA-N	C10H12O4	CC(=O)C1=CC(=C(C(=C1)OC)O)OC	Alkyl-phenylketones	146.2922243
Echinorine|C10665	175.0991891	-1	[M+H]+	KPTSUNASDHGNQY-UHFFFAOYSA-N	C11H12NO	C[N+]1=CC=C(C2=CC=CC=C21)OC	Quinolines and derivatives	134.8283561
Echinorine|C10665	157.0885891	-1	[M+H-H2O]+	KPTSUNASDHGNQY-UHFFFAOYSA-N	C11H12NO	C[N+]1=CC=C(C2=CC=CC=C21)OC	Quinolines and derivatives	130.2622927
Echinorine|C10665	197.0811891	-1	[M+Na]+	KPTSUNASDHGNQY-UHFFFAOYSA-N	C11H12NO	C[N+]1=CC=C(C2=CC=CC=C21)OC	Quinolines and derivatives	140.3150992
Echinorine|C10665	192.1257891	-1	[M+NH4]+	KPTSUNASDHGNQY-UHFFFAOYSA-N	C11H12NO	C[N+]1=CC=C(C2=CC=CC=C21)OC	Quinolines and derivatives	139.0865808
Evoprenine|C10666	340.1543583	-1	[M+H]+	SKJRDJBAXQXFJY-UHFFFAOYSA-N	C20H21NO4	CC(=CCOC1=C(C(=C2C(=C1)N(C3=CC=CC=C3C2=O)C)O)OC)C	Acridones	179.9829353
Evoprenine|C10666	322.1437583	-1	[M+H-H2O]+	SKJRDJBAXQXFJY-UHFFFAOYSA-N	C20H21NO4	CC(=CCOC1=C(C(=C2C(=C1)N(C3=CC=CC=C3C2=O)C)O)OC)C	Acridones	176.8271187
Evoprenine|C10666	362.1363583	-1	[M+Na]+	SKJRDJBAXQXFJY-UHFFFAOYSA-N	C20H21NO4	CC(=CCOC1=C(C(=C2C(=C1)N(C3=CC=CC=C3C2=O)C)O)OC)C	Acridones	183.7429168
Evoprenine|C10666	357.1809583	-1	[M+NH4]+	SKJRDJBAXQXFJY-UHFFFAOYSA-N	C20H21NO4	CC(=CCOC1=C(C(=C2C(=C1)N(C3=CC=CC=C3C2=O)C)O)OC)C	Acridones	182.904154
3-Acetyl-6-methoxybenzaldehyde|C10667	179.0702943	-1	[M+H]+	WGQVKYPDHREEJU-UHFFFAOYSA-N	C10H10O3	CC(=O)C1=CC(=C(C=C1)OC)C=O	Alkyl-phenylketones	137.989536
3-Acetyl-6-methoxybenzaldehyde|C10667	161.0596943	-1	[M+H-H2O]+	WGQVKYPDHREEJU-UHFFFAOYSA-N	C10H10O3	CC(=O)C1=CC(=C(C=C1)OC)C=O	Alkyl-phenylketones	133.6759805
3-Acetyl-6-methoxybenzaldehyde|C10667	201.0522943	-1	[M+Na]+	WGQVKYPDHREEJU-UHFFFAOYSA-N	C10H10O3	CC(=O)C1=CC(=C(C=C1)OC)C=O	Alkyl-phenylketones	143.1672606
3-Acetyl-6-methoxybenzaldehyde|C10667	196.0968943	-1	[M+NH4]+	WGQVKYPDHREEJU-UHFFFAOYSA-N	C10H10O3	CC(=O)C1=CC(=C(C=C1)OC)C=O	Alkyl-phenylketones	142.0084789
Evoxanthidine|C10668	270.0761079	-1	[M+H]+	HHCAZEOWGVDROC-UHFFFAOYSA-N	C15H11NO4	COC1=C2C(=CC3=C1OCO3)NC4=CC=CC=C4C2=O	Acridones	159.1238351
Evoxanthidine|C10668	252.0655079	-1	[M+H-H2O]+	HHCAZEOWGVDROC-UHFFFAOYSA-N	C15H11NO4	COC1=C2C(=CC3=C1OCO3)NC4=CC=CC=C4C2=O	Acridones	155.1871515
Evoxanthidine|C10668	292.0581079	-1	[M+Na]+	HHCAZEOWGVDROC-UHFFFAOYSA-N	C15H11NO4	COC1=C2C(=CC3=C1OCO3)NC4=CC=CC=C4C2=O	Acridones	163.8367424
Evoxanthidine|C10668	287.1027079	-1	[M+NH4]+	HHCAZEOWGVDROC-UHFFFAOYSA-N	C15H11NO4	COC1=C2C(=CC3=C1OCO3)NC4=CC=CC=C4C2=O	Acridones	162.7831947
Agrimol C|C10669	669.2905772	-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	251.6053059
Agrimol C|C10669	651.2799772	-1	[M+H-H2O]+	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	250.5561978
Agrimol C|C10669	691.2725772	-1	[M+Na]+	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	252.8101438
Agrimol C|C10669	686.3171772	-1	[M+NH4]+	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	252.545782
Evoxine|C10670	348.1441876	-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	181.1589242
Evoxine|C10670	330.1335876	-1	[M+H-H2O]+	FGANMDNHTVJAHL-UHFFFAOYSA-N	C18H21NO6	CC(C)(C(COC1=C(C2=C(C=C1)C(=C3C=COC3=N2)OC)OC)O)O	Furanoquinolines	178.1692973
Evoxine|C10670	370.1261876	-1	[M+Na]+	FGANMDNHTVJAHL-UHFFFAOYSA-N	C18H21NO6	CC(C)(C(COC1=C(C2=C(C=C1)C(=C3C=COC3=N2)OC)OC)O)O	Furanoquinolines	184.7151843
Evoxine|C10670	365.1707876	-1	[M+NH4]+	FGANMDNHTVJAHL-UHFFFAOYSA-N	C18H21NO6	CC(C)(C(COC1=C(C2=C(C=C1)C(=C3C=COC3=N2)OC)OC)O)O	Furanoquinolines	183.9224278
Agrimophol|C10671	475.2326683	-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	213.5096458
Agrimophol|C10671	457.2220683	-1	[M+H-H2O]+	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	211.4260074
Agrimophol|C10671	497.2146683	-1	[M+Na]+	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	215.9650455
Agrimophol|C10671	492.2592683	-1	[M+NH4]+	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	215.4199588
Aspidin|C10672	461.2170182	-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	209.9920716
Aspidin|C10672	443.2064182	-1	[M+H-H2O]+	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	207.8114219
Aspidin|C10672	483.1990182	-1	[M+Na]+	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	212.565376
Aspidin|C10672	478.2436182	-1	[M+NH4]+	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	211.9937605
Aspidinol|C10673	225.1121591	-1	[M+H]+	GJRJTYFSORWKBE-UHFFFAOYSA-N	C12H16O4	CCCC(=O)C1=C(C(=C(C=C1O)OC)C)O	Alkyl-phenylketones	151.2112274
Aspidinol|C10673	207.1015591	-1	[M+H-H2O]+	GJRJTYFSORWKBE-UHFFFAOYSA-N	C12H16O4	CCCC(=O)C1=C(C(=C(C=C1O)OC)C)O	Alkyl-phenylketones	147.3441791
Aspidinol|C10673	247.0941591	-1	[M+Na]+	GJRJTYFSORWKBE-UHFFFAOYSA-N	C12H16O4	CCCC(=O)C1=C(C(=C(C=C1O)OC)C)O	Alkyl-phenylketones	155.8416785
Aspidinol|C10673	242.1387591	-1	[M+NH4]+	GJRJTYFSORWKBE-UHFFFAOYSA-N	C12H16O4	CCCC(=O)C1=C(C(=C(C=C1O)OC)C)O	Alkyl-phenylketones	154.8064778
Danielone|C10674	213.0757736	-1	[M+H]+	ZTBAPEIDNUHRNC-UHFFFAOYSA-N	C10H12O5	COC1=CC(=CC(=C1O)OC)C(=O)CO	Alkyl-phenylketones	146.4519937
Danielone|C10674	195.0651736	-1	[M+H-H2O]+	ZTBAPEIDNUHRNC-UHFFFAOYSA-N	C10H12O5	COC1=CC(=CC(=C1O)OC)C(=O)CO	Alkyl-phenylketones	142.4368462
Danielone|C10674	235.0577736	-1	[M+Na]+	ZTBAPEIDNUHRNC-UHFFFAOYSA-N	C10H12O5	COC1=CC(=CC(=C1O)OC)C(=O)CO	Alkyl-phenylketones	151.2634251
Danielone|C10674	230.1023736	-1	[M+NH4]+	ZTBAPEIDNUHRNC-UHFFFAOYSA-N	C10H12O5	COC1=CC(=CC(=C1O)OC)C(=O)CO	Alkyl-phenylketones	150.1874086
3',4'-Dihydroxyacetophenone|C10675	153.0546442	-1	[M+H]+	UCQUAMAQHHEXGD-UHFFFAOYSA-N	C8H8O3	CC(=O)C1=CC(=C(C=C1)O)O	Alkyl-phenylketones	131.6369755
3',4'-Dihydroxyacetophenone|C10675	135.0440442	-1	[M+H-H2O]+	UCQUAMAQHHEXGD-UHFFFAOYSA-N	C8H8O3	CC(=O)C1=CC(=C(C=C1)O)O	Alkyl-phenylketones	127.0581898
3',4'-Dihydroxyacetophenone|C10675	175.0366442	-1	[M+Na]+	UCQUAMAQHHEXGD-UHFFFAOYSA-N	C8H8O3	CC(=O)C1=CC(=C(C=C1)O)O	Alkyl-phenylketones	137.1399932
3',4'-Dihydroxyacetophenone|C10675	170.0812442	-1	[M+NH4]+	UCQUAMAQHHEXGD-UHFFFAOYSA-N	C8H8O3	CC(=O)C1=CC(=C(C=C1)O)O	Alkyl-phenylketones	135.9077366
gamma-Fagarine|C10676	230.0811933	-1	[M+H]+	KFBCTNNQFGONHB-UHFFFAOYSA-N	C13H11NO3	COC1=CC=CC2=C1N=C3C(=C2OC)C=CO3	Furanoquinolines	149.2529805
gamma-Fagarine|C10676	212.0705933	-1	[M+H-H2O]+	KFBCTNNQFGONHB-UHFFFAOYSA-N	C13H11NO3	COC1=CC=CC2=C1N=C3C(=C2OC)C=CO3	Furanoquinolines	145.039979
gamma-Fagarine|C10676	252.0631933	-1	[M+Na]+	KFBCTNNQFGONHB-UHFFFAOYSA-N	C13H11NO3	COC1=CC=CC2=C1N=C3C(=C2OC)C=CO3	Furanoquinolines	154.3049195
gamma-Fagarine|C10676	247.1077933	-1	[M+NH4]+	KFBCTNNQFGONHB-UHFFFAOYSA-N	C13H11NO3	COC1=CC=CC2=C1N=C3C(=C2OC)C=CO3	Furanoquinolines	153.1747812
Febrifugine|C10677	302.1499416	-1	[M+H]+	FWVHWDSCPKXMDB-LSDHHAIUSA-N	C16H19N3O3	C1C[C@H]([C@@H](NC1)CC(=O)CN2C=NC3=CC=CC=C3C2=O)O	Quinazolines	171.4619051
Febrifugine|C10677	284.1393416	-1	[M+H-H2O]+	FWVHWDSCPKXMDB-LSDHHAIUSA-N	C16H19N3O3	C1C[C@H]([C@@H](NC1)CC(=O)CN2C=NC3=CC=CC=C3C2=O)O	Quinazolines	168.1019429
Febrifugine|C10677	324.1319416	-1	[M+Na]+	FWVHWDSCPKXMDB-LSDHHAIUSA-N	C16H19N3O3	C1C[C@H]([C@@H](NC1)CC(=O)CN2C=NC3=CC=CC=C3C2=O)O	Quinazolines	175.4702315
Febrifugine|C10677	319.1765416	-1	[M+NH4]+	FWVHWDSCPKXMDB-LSDHHAIUSA-N	C16H19N3O3	C1C[C@H]([C@@H](NC1)CC(=O)CN2C=NC3=CC=CC=C3C2=O)O	Quinazolines	174.57557
Flindersiamine|C10678	274.0710225	-1	[M+H]+	IMJCEVWDXKCHOI-UHFFFAOYSA-N	C14H11NO5	COC1=C2C=COC2=NC3=C(C4=C(C=C31)OCO4)OC	Furanoquinolines	159.7710733
Flindersiamine|C10678	256.0604225	-1	[M+H-H2O]+	IMJCEVWDXKCHOI-UHFFFAOYSA-N	C14H11NO5	COC1=C2C=COC2=NC3=C(C4=C(C=C31)OCO4)OC	Furanoquinolines	155.9026303
Flindersiamine|C10678	296.0530225	-1	[M+Na]+	IMJCEVWDXKCHOI-UHFFFAOYSA-N	C14H11NO5	COC1=C2C=COC2=NC3=C(C4=C(C=C31)OCO4)OC	Furanoquinolines	164.400443
Flindersiamine|C10678	291.0976225	-1	[M+NH4]+	IMJCEVWDXKCHOI-UHFFFAOYSA-N	C14H11NO5	COC1=C2C=COC2=NC3=C(C4=C(C=C31)OCO4)OC	Furanoquinolines	163.3657495
Flindersine|C10679	228.1019288	-1	[M+H]+	PXNMNABLQWUMCX-UHFFFAOYSA-N	C14H13NO2	CC1(C=CC2=C(O1)C3=CC=CC=C3NC2=O)C	Pyranoquinolines	148.3272399
Flindersine|C10679	210.0913288	-1	[M+H-H2O]+	PXNMNABLQWUMCX-UHFFFAOYSA-N	C14H13NO2	CC1(C=CC2=C(O1)C3=CC=CC=C3NC2=O)C	Pyranoquinolines	144.0499833
Flindersine|C10679	250.0839288	-1	[M+Na]+	PXNMNABLQWUMCX-UHFFFAOYSA-N	C14H13NO2	CC1(C=CC2=C(O1)C3=CC=CC=C3NC2=O)C	Pyranoquinolines	153.4584026
Flindersine|C10679	245.1285288	-1	[M+NH4]+	PXNMNABLQWUMCX-UHFFFAOYSA-N	C14H13NO2	CC1(C=CC2=C(O1)C3=CC=CC=C3NC2=O)C	Pyranoquinolines	152.3103293
2',6'-Dihydroxy-4'-methoxyacetophenone|C10680	183.0652089	-1	[M+H]+	GKSGTWUNURZTKD-UHFFFAOYSA-N	C9H10O4	CC(=O)C1=C(C=C(C=C1O)OC)O	Alkyl-phenylketones	139.1750791
2',6'-Dihydroxy-4'-methoxyacetophenone|C10680	165.0546089	-1	[M+H-H2O]+	GKSGTWUNURZTKD-UHFFFAOYSA-N	C9H10O4	CC(=O)C1=C(C=C(C=C1O)OC)O	Alkyl-phenylketones	134.900369
2',6'-Dihydroxy-4'-methoxyacetophenone|C10680	205.0472089	-1	[M+Na]+	GKSGTWUNURZTKD-UHFFFAOYSA-N	C9H10O4	CC(=O)C1=C(C=C(C=C1O)OC)O	Alkyl-phenylketones	144.3049042
2',6'-Dihydroxy-4'-methoxyacetophenone|C10680	200.0918089	-1	[M+NH4]+	GKSGTWUNURZTKD-UHFFFAOYSA-N	C9H10O4	CC(=O)C1=C(C=C(C=C1O)OC)O	Alkyl-phenylketones	143.1569665
Furofoline I|C10681	266.0811933	-1	[M+H]+	ZFFUGPKCSIVPEI-UHFFFAOYSA-N	C16H11NO3	CN1C2=CC=CC=C2C(=O)C3=C(C=C4C(=C31)C=CO4)O	Acridones	158.9836302
Furofoline I|C10681	248.0705933	-1	[M+H-H2O]+	ZFFUGPKCSIVPEI-UHFFFAOYSA-N	C16H11NO3	CN1C2=CC=CC=C2C(=O)C3=C(C=C4C(=C31)C=CO4)O	Acridones	154.994069
Furofoline I|C10681	288.0631933	-1	[M+Na]+	ZFFUGPKCSIVPEI-UHFFFAOYSA-N	C16H11NO3	CN1C2=CC=CC=C2C(=O)C3=C(C=C4C(=C31)C=CO4)O	Acridones	163.7614873
Furofoline I|C10681	283.1077933	-1	[M+NH4]+	ZFFUGPKCSIVPEI-UHFFFAOYSA-N	C16H11NO3	CN1C2=CC=CC=C2C(=O)C3=C(C=C4C(=C31)C=CO4)O	Acridones	162.6932596
Matairesinol|C10682	359.1489386	-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	186.685293
Matairesinol|C10682	341.1383386	-1	[M+H-H2O]+	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	183.5225467
Matairesinol|C10682	381.1309386	-1	[M+Na]+	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	190.4522099
Matairesinol|C10682	376.1755386	-1	[M+NH4]+	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	189.6120285
Galipine|C10683	324.1594437	-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	179.8257068
Galipine|C10683	306.1488437	-1	[M+H-H2O]+	JOJJOVBSZOUHPU-UHFFFAOYSA-N	C20H21NO3	COC1=C(C=C(C=C1)CCC2=C(C3=CC=CC=C3N=C2)OC)OC	Quinolines and derivatives	176.3584663
Galipine|C10683	346.1414437	-1	[M+Na]+	JOJJOVBSZOUHPU-UHFFFAOYSA-N	C20H21NO3	COC1=C(C=C(C=C1)CCC2=C(C3=CC=CC=C3N=C2)OC)OC	Quinolines and derivatives	183.9656717
Galipine|C10683	341.1860437	-1	[M+NH4]+	JOJJOVBSZOUHPU-UHFFFAOYSA-N	C20H21NO3	COC1=C(C=C(C=C1)CCC2=C(C3=CC=CC=C3N=C2)OC)OC	Quinolines and derivatives	183.0412672
2',6'-Dimethoxy-4'-hydroxyacetophenone|C10684	197.080859	-1	[M+H]+	AZRTXUQINTVMDW-UHFFFAOYSA-N	C10H12O4	CC(=O)C1=C(C=C(C=C1OC)O)OC	Alkyl-phenylketones	142.427896
2',6'-Dimethoxy-4'-hydroxyacetophenone|C10684	179.070259	-1	[M+H-H2O]+	AZRTXUQINTVMDW-UHFFFAOYSA-N	C10H12O4	CC(=O)C1=C(C=C(C=C1OC)O)OC	Alkyl-phenylketones	138.2660483
2',6'-Dimethoxy-4'-hydroxyacetophenone|C10684	219.062859	-1	[M+Na]+	AZRTXUQINTVMDW-UHFFFAOYSA-N	C10H12O4	CC(=O)C1=C(C=C(C=C1OC)O)OC	Alkyl-phenylketones	147.419304
2',6'-Dimethoxy-4'-hydroxyacetophenone|C10684	214.107459	-1	[M+NH4]+	AZRTXUQINTVMDW-UHFFFAOYSA-N	C10H12O4	CC(=O)C1=C(C=C(C=C1OC)O)OC	Alkyl-phenylketones	146.3026304
Glycobismine A|C10685	603.2489871	-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	243.7042884
Glycobismine A|C10685	585.2383871	-1	[M+H-H2O]+	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	242.2110282
Glycobismine A|C10685	625.2309871	-1	[M+Na]+	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	245.4483109
Glycobismine A|C10685	620.2755871	-1	[M+NH4]+	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	245.0626914
Glycoperine|C10686	392.1340168	-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	192.7818848
Glycoperine|C10686	374.1234168	-1	[M+H-H2O]+	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	190.0462882
Glycoperine|C10686	414.1160168	-1	[M+Na]+	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	196.0266904
Glycoperine|C10686	409.1606168	-1	[M+NH4]+	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	195.3042722
Glycophymoline|C10687	251.1179132	-1	[M+H]+	IYFCZALHGYMIIU-UHFFFAOYSA-N	C16H14N2O	COC1=NC(=NC2=CC=CC=C21)CC3=CC=CC=C3	Quinazolines	157.9535492
Glycophymoline|C10687	233.1073132	-1	[M+H-H2O]+	IYFCZALHGYMIIU-UHFFFAOYSA-N	C16H14N2O	COC1=NC(=NC2=CC=CC=C21)CC3=CC=CC=C3	Quinazolines	154.0521172
Glycophymoline|C10687	273.0999132	-1	[M+Na]+	IYFCZALHGYMIIU-UHFFFAOYSA-N	C16H14N2O	COC1=NC(=NC2=CC=CC=C21)CC3=CC=CC=C3	Quinazolines	162.6242352
Glycophymoline|C10687	268.1445132	-1	[M+NH4]+	IYFCZALHGYMIIU-UHFFFAOYSA-N	C16H14N2O	COC1=NC(=NC2=CC=CC=C21)CC3=CC=CC=C3	Quinazolines	161.5801293
Glycosminine|C10688	237.1022631	-1	[M+H]+	ZDUVLDCZFKNYHH-UHFFFAOYSA-N	C15H12N2O	C1=CC=C(C=C1)CC2=NC(=O)C3=CC=CC=C3N2	Quinazolines	154.1360184
Glycosminine|C10688	219.0916631	-1	[M+H-H2O]+	ZDUVLDCZFKNYHH-UHFFFAOYSA-N	C15H12N2O	C1=CC=C(C=C1)CC2=NC(=O)C3=CC=CC=C3N2	Quinazolines	150.1550984
Glycosminine|C10688	259.0842631	-1	[M+Na]+	ZDUVLDCZFKNYHH-UHFFFAOYSA-N	C15H12N2O	C1=CC=C(C=C1)CC2=NC(=O)C3=CC=CC=C3N2	Quinazolines	158.9043116
Glycosminine|C10688	254.1288631	-1	[M+NH4]+	ZDUVLDCZFKNYHH-UHFFFAOYSA-N	C15H12N2O	C1=CC=C(C=C1)CC2=NC(=O)C3=CC=CC=C3N2	Quinazolines	157.8381481
Graveoline|C10689	280.0968434	-1	[M+H]+	COBBNRKBTCBWQP-UHFFFAOYSA-N	C17H13NO3	CN1C2=CC=CC=C2C(=O)C=C1C3=CC4=C(C=C3)OCO4	Hydroquinolones	163.8553819
Graveoline|C10689	262.0862434	-1	[M+H-H2O]+	COBBNRKBTCBWQP-UHFFFAOYSA-N	C17H13NO3	CN1C2=CC=CC=C2C(=O)C=C1C3=CC4=C(C=C3)OCO4	Hydroquinolones	159.9154768
Graveoline|C10689	302.0788434	-1	[M+Na]+	COBBNRKBTCBWQP-UHFFFAOYSA-N	C17H13NO3	CN1C2=CC=CC=C2C(=O)C=C1C3=CC4=C(C=C3)OCO4	Hydroquinolones	168.5723659
Graveoline|C10689	297.1234434	-1	[M+NH4]+	COBBNRKBTCBWQP-UHFFFAOYSA-N	C17H13NO3	CN1C2=CC=CC=C2C(=O)C=C1C3=CC4=C(C=C3)OCO4	Hydroquinolones	167.5178844
Megaphone|C10690	391.2115389	-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	196.4706927
Megaphone|C10690	373.2009389	-1	[M+H-H2O]+	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	193.7717086
Megaphone|C10690	413.1935389	-1	[M+Na]+	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	199.6753345
Megaphone|C10690	408.2381389	-1	[M+NH4]+	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	198.9615356
Haplodimerine|C10691	487.1863868	-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	217.3291882
Haplodimerine|C10691	469.1757868	-1	[M+H-H2O]+	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	215.174422
Haplodimerine|C10691	509.1683868	-1	[M+Na]+	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	219.8696129
Haplodimerine|C10691	504.2129868	-1	[M+NH4]+	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	219.3055311
Haplophyllidine|C10692	318.1700084	-1	[M+H]+	RNZIQNGNLJSLHV-KDOFPFPSSA-N	C18H23NO4	CC(=CC[C@@]1([C@@H](CCC2=C1N=C3C(=C2OC)C=CO3)O)OC)C	Furopyridines	176.0613952
Haplophyllidine|C10692	300.1594084	-1	[M+H-H2O]+	RNZIQNGNLJSLHV-KDOFPFPSSA-N	C18H23NO4	CC(=CC[C@@]1([C@@H](CCC2=C1N=C3C(=C2OC)C=CO3)O)OC)C	Furopyridines	172.7626076
Haplophyllidine|C10692	340.1520084	-1	[M+Na]+	RNZIQNGNLJSLHV-KDOFPFPSSA-N	C18H23NO4	CC(=CC[C@@]1([C@@H](CCC2=C1N=C3C(=C2OC)C=CO3)O)OC)C	Furopyridines	179.996484
Haplophyllidine|C10692	335.1966084	-1	[M+NH4]+	RNZIQNGNLJSLHV-KDOFPFPSSA-N	C18H23NO4	CC(=CC[C@@]1([C@@H](CCC2=C1N=C3C(=C2OC)C=CO3)O)OC)C	Furopyridines	179.1181926
Filicin|C10693	669.2905772	-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	247.6723969
Filicin|C10693	651.2799772	-1	[M+H-H2O]+	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	246.7182276
Filicin|C10693	691.2725772	-1	[M+Na]+	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	248.7635994
Filicin|C10693	686.3171772	-1	[M+NH4]+	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	248.5246382
Haplopine|C10694	246.0761079	-1	[M+H]+	WXPKAFIGBNLGNT-UHFFFAOYSA-N	C13H11NO4	COC1=C2C=CC(=O)C(=C2NC3=C1C=CO3)OC	NA	152.6411347
Haplopine|C10694	228.0655079	-1	[M+H-H2O]+	WXPKAFIGBNLGNT-UHFFFAOYSA-N	C13H11NO4	COC1=C2C=CC(=O)C(=C2NC3=C1C=CO3)OC	NA	148.5667753
Haplopine|C10694	268.0581079	-1	[M+Na]+	WXPKAFIGBNLGNT-UHFFFAOYSA-N	C13H11NO4	COC1=C2C=CC(=O)C(=C2NC3=C1C=CO3)OC	NA	157.5229382
Haplopine|C10694	263.1027079	-1	[M+NH4]+	WXPKAFIGBNLGNT-UHFFFAOYSA-N	C13H11NO4	COC1=C2C=CC(=O)C(=C2NC3=C1C=CO3)OC	NA	156.4312381
Humulone|C10695	363.2166243	-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	188.3531878
Humulone|C10695	345.2060243	-1	[M+H-H2O]+	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	185.6895474
Humulone|C10695	385.1986243	-1	[M+Na]+	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	191.5156644
Humulone|C10695	380.2432243	-1	[M+NH4]+	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	190.8112788
Hydroquinidine|C10696	327.2067283	-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	182.0066652
Hydroquinidine|C10696	309.1961283	-1	[M+H-H2O]+	LJOQGZACKSYWCH-NBGVHYBESA-N	C20H26N2O2	CC[C@H]1CN2CCC1C[C@@H]2[C@H](C3=C4C=C(C=CC4=NC=C3)OC)O	Cinchona alkaloids	178.8014219
Hydroquinidine|C10696	349.1887283	-1	[M+Na]+	LJOQGZACKSYWCH-NBGVHYBESA-N	C20H26N2O2	CC[C@H]1CN2CCC1C[C@@H]2[C@H](C3=C4C=C(C=CC4=NC=C3)OC)O	Cinchona alkaloids	185.8274737
Hydroquinidine|C10696	344.2333283	-1	[M+NH4]+	LJOQGZACKSYWCH-NBGVHYBESA-N	C20H26N2O2	CC[C@H]1CN2CCC1C[C@@H]2[C@H](C3=C4C=C(C=CC4=NC=C3)OC)O	Cinchona alkaloids	184.9749525
Isodictamnine|C10697	200.0706286	-1	[M+H]+	FUVCJKNEOUWLPI-UHFFFAOYSA-N	C12H9NO2	CN1C2=CC=CC=C2C(=O)C3=C1OC=C3	Furanoquinolines	140.3435198
Isodictamnine|C10697	182.0600286	-1	[M+H-H2O]+	FUVCJKNEOUWLPI-UHFFFAOYSA-N	C12H9NO2	CN1C2=CC=CC=C2C(=O)C3=C1OC=C3	Furanoquinolines	135.841091
Isodictamnine|C10697	222.0526286	-1	[M+Na]+	FUVCJKNEOUWLPI-UHFFFAOYSA-N	C12H9NO2	CN1C2=CC=CC=C2C(=O)C3=C1OC=C3	Furanoquinolines	145.7506617
Isodictamnine|C10697	217.0972286	-1	[M+NH4]+	FUVCJKNEOUWLPI-UHFFFAOYSA-N	C12H9NO2	CN1C2=CC=CC=C2C(=O)C3=C1OC=C3	Furanoquinolines	144.5402704
Isofebrifugine|C10698	302.1499416	-1	[M+H]+	YLYLCQRQSRDSQR-ADTLFGHVSA-N	C16H19N3O3	C1C[C@H]2[C@H](CC(O2)(CN3C=NC4=CC=CC=C4C3=O)O)NC1	Quinazolines	171.6668986
Isofebrifugine|C10698	284.1393416	-1	[M+H-H2O]+	YLYLCQRQSRDSQR-ADTLFGHVSA-N	C16H19N3O3	C1C[C@H]2[C@H](CC(O2)(CN3C=NC4=CC=CC=C4C3=O)O)NC1	Quinazolines	168.3252759
Isofebrifugine|C10698	324.1319416	-1	[M+Na]+	YLYLCQRQSRDSQR-ADTLFGHVSA-N	C16H19N3O3	C1C[C@H]2[C@H](CC(O2)(CN3C=NC4=CC=CC=C4C3=O)O)NC1	Quinazolines	175.6531482
Isofebrifugine|C10698	319.1765416	-1	[M+NH4]+	YLYLCQRQSRDSQR-ADTLFGHVSA-N	C16H19N3O3	C1C[C@H]2[C@H](CC(O2)(CN3C=NC4=CC=CC=C4C3=O)O)NC1	Quinazolines	174.7634337
Japonine|C10699	296.1281435	-1	[M+H]+	XTBMLWZKNWXUHV-UHFFFAOYSA-N	C18H17NO3	CN1C2=C(C=C(C=C2)OC)C(=O)C(=C1C3=CC=CC=C3)OC	Phenylquinolines	168.851295
Japonine|C10699	278.1175435	-1	[M+H-H2O]+	XTBMLWZKNWXUHV-UHFFFAOYSA-N	C18H17NO3	CN1C2=C(C=C(C=C2)OC)C(=O)C(=C1C3=CC=CC=C3)OC	Phenylquinolines	165.096028
Japonine|C10699	318.1101435	-1	[M+Na]+	XTBMLWZKNWXUHV-UHFFFAOYSA-N	C18H17NO3	CN1C2=C(C=C(C=C2)OC)C(=O)C(=C1C3=CC=CC=C3)OC	Phenylquinolines	173.3430476
Japonine|C10699	313.1547435	-1	[M+NH4]+	XTBMLWZKNWXUHV-UHFFFAOYSA-N	C18H17NO3	CN1C2=C(C=C(C=C2)OC)C(=O)C(=C1C3=CC=CC=C3)OC	Phenylquinolines	172.3393234
4'-Hydroxyacetophenone|C10700	137.0597296	-1	[M+H]+	TXFPEBPIARQUIG-UHFFFAOYSA-N	C8H8O2	CC(=O)C1=CC=C(C=C1)O	Alkyl-phenylketones	127.3230749
4'-Hydroxyacetophenone|C10700	119.0491296	-1	[M+H-H2O]+	TXFPEBPIARQUIG-UHFFFAOYSA-N	C8H8O2	CC(=O)C1=CC=C(C=C1)O	Alkyl-phenylketones	122.5816573
4'-Hydroxyacetophenone|C10700	159.0417296	-1	[M+Na]+	TXFPEBPIARQUIG-UHFFFAOYSA-N	C8H8O2	CC(=O)C1=CC=C(C=C1)O	Alkyl-phenylketones	133.0259498
4'-Hydroxyacetophenone|C10700	154.0863296	-1	[M+NH4]+	TXFPEBPIARQUIG-UHFFFAOYSA-N	C8H8O2	CC(=O)C1=CC=C(C=C1)O	Alkyl-phenylketones	131.7485129
Kokusaginine|C10701	260.091758	-1	[M+H]+	JBRXRVFXQIKPEA-UHFFFAOYSA-N	C14H13NO4	COC1=C(C=C2C(=C1)C(=C3C=COC3=N2)OC)OC	Furanoquinolines	157.5047434
Kokusaginine|C10701	242.081158	-1	[M+H-H2O]+	JBRXRVFXQIKPEA-UHFFFAOYSA-N	C14H13NO4	COC1=C(C=C2C(=C1)C(=C3C=COC3=N2)OC)OC	Furanoquinolines	153.5841045
Kokusaginine|C10701	282.073758	-1	[M+Na]+	JBRXRVFXQIKPEA-UHFFFAOYSA-N	C14H13NO4	COC1=C(C=C2C(=C1)C(=C3C=COC3=N2)OC)OC	Furanoquinolines	162.1984748
Kokusaginine|C10701	277.118358	-1	[M+NH4]+	JBRXRVFXQIKPEA-UHFFFAOYSA-N	C14H13NO4	COC1=C(C=C2C(=C1)C(=C3C=COC3=N2)OC)OC	Furanoquinolines	161.1492113
4'-Hydroxy-3'-prenylacetophenone|C10702	205.1223299	-1	[M+H]+	QJAPFSSVKIZTMR-UHFFFAOYSA-N	C13H16O2	CC(=CCC1=C(C=CC(=C1)C(=O)C)O)C	Alkyl-phenylketones	144.7492337
4'-Hydroxy-3'-prenylacetophenone|C10702	187.1117299	-1	[M+H-H2O]+	QJAPFSSVKIZTMR-UHFFFAOYSA-N	C13H16O2	CC(=CCC1=C(C=CC(=C1)C(=O)C)O)C	Alkyl-phenylketones	140.6404421
4'-Hydroxy-3'-prenylacetophenone|C10702	227.1043299	-1	[M+Na]+	QJAPFSSVKIZTMR-UHFFFAOYSA-N	C13H16O2	CC(=CCC1=C(C=CC(=C1)C(=O)C)O)C	Alkyl-phenylketones	149.676442
4'-Hydroxy-3'-prenylacetophenone|C10702	222.1489299	-1	[M+NH4]+	QJAPFSSVKIZTMR-UHFFFAOYSA-N	C13H16O2	CC(=CCC1=C(C=CC(=C1)C(=O)C)O)C	Alkyl-phenylketones	148.5741855
Leiokinine A|C10703	232.1332289	-1	[M+H]+	GEGKYZYCKNLWLI-UHFFFAOYSA-N	C14H17NO2	CCCC1=C(C(=O)C2=CC=CC=C2N1C)OC	Hydroquinolones	151.9673376
Leiokinine A|C10703	214.1226289	-1	[M+H-H2O]+	GEGKYZYCKNLWLI-UHFFFAOYSA-N	C14H17NO2	CCCC1=C(C(=O)C2=CC=CC=C2N1C)OC	Hydroquinolones	147.8804977
Leiokinine A|C10703	254.1152289	-1	[M+Na]+	GEGKYZYCKNLWLI-UHFFFAOYSA-N	C14H17NO2	CCCC1=C(C(=O)C2=CC=CC=C2N1C)OC	Hydroquinolones	156.8661979
Leiokinine A|C10703	249.1598289	-1	[M+NH4]+	GEGKYZYCKNLWLI-UHFFFAOYSA-N	C14H17NO2	CCCC1=C(C(=O)C2=CC=CC=C2N1C)OC	Hydroquinolones	155.7704786
alpha-Kosin|C10704	461.2170182	-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	210.4997592
alpha-Kosin|C10704	443.2064182	-1	[M+H-H2O]+	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	208.3265055
alpha-Kosin|C10704	483.1990182	-1	[M+Na]+	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	213.0617045
alpha-Kosin|C10704	478.2436182	-1	[M+NH4]+	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	212.4928735
Lemobiline|C10705	244.1332289	-1	[M+H]+	BXTFNWWMVUHWQA-UHFFFAOYSA-N	C15H17NO2	CC1C2=C(N(C3=CC=CC=C3C2=O)C)OC1(C)C	Dihydrofuranoquinolines	152.6846196
Lemobiline|C10705	226.1226289	-1	[M+H-H2O]+	BXTFNWWMVUHWQA-UHFFFAOYSA-N	C15H17NO2	CC1C2=C(N(C3=CC=CC=C3C2=O)C)OC1(C)C	Dihydrofuranoquinolines	148.7052241
Lemobiline|C10705	266.1152289	-1	[M+Na]+	BXTFNWWMVUHWQA-UHFFFAOYSA-N	C15H17NO2	CC1C2=C(N(C3=CC=CC=C3C2=O)C)OC1(C)C	Dihydrofuranoquinolines	157.4516092
Lemobiline|C10705	261.1598289	-1	[M+NH4]+	BXTFNWWMVUHWQA-UHFFFAOYSA-N	C15H17NO2	CC1C2=C(N(C3=CC=CC=C3C2=O)C)OC1(C)C	Dihydrofuranoquinolines	156.385685
Lupulone|C10706	415.28431	-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	202.9190782
Lupulone|C10706	397.27371	-1	[M+H-H2O]+	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	200.6988908
Lupulone|C10706	437.26631	-1	[M+Na]+	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	205.5465556
Lupulone|C10706	432.31091	-1	[M+NH4]+	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	204.9621643
Neoisostegane|C10707	415.1751534	-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	197.3127235
Neoisostegane|C10707	397.1645534	-1	[M+H-H2O]+	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	194.7472141
Neoisostegane|C10707	437.1571534	-1	[M+Na]+	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	200.3524412
Neoisostegane|C10707	432.2017534	-1	[M+NH4]+	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	199.6760105
Mallotophenone|C10708	405.1544179	-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	194.0776648
Mallotophenone|C10708	387.1438179	-1	[M+H-H2O]+	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	191.4178342
Mallotophenone|C10708	427.1364179	-1	[M+Na]+	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	197.2309267
Mallotophenone|C10708	422.1810179	-1	[M+NH4]+	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	196.5290535
Multifidol|C10709	211.096509	-1	[M+H]+	ASABIRFQGVWRDC-UHFFFAOYSA-N	C11H14O4	CCC(C)C(=O)C1=C(C=C(C=C1O)O)O	Alkyl-phenylketones	147.0058988
Multifidol|C10709	193.085909	-1	[M+H-H2O]+	ASABIRFQGVWRDC-UHFFFAOYSA-N	C11H14O4	CCC(C)C(=O)C1=C(C=C(C=C1O)O)O	Alkyl-phenylketones	142.9833485
Multifidol|C10709	233.078509	-1	[M+Na]+	ASABIRFQGVWRDC-UHFFFAOYSA-N	C11H14O4	CCC(C)C(=O)C1=C(C=C(C=C1O)O)O	Alkyl-phenylketones	151.8266399
Multifidol|C10709	228.123109	-1	[M+NH4]+	ASABIRFQGVWRDC-UHFFFAOYSA-N	C11H14O4	CCC(C)C(=O)C1=C(C=C(C=C1O)O)O	Alkyl-phenylketones	150.7484985
Lunacridine|C10710	306.1700084	-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	172.4916305
Lunacridine|C10710	288.1594084	-1	[M+H-H2O]+	VRMGQDHQTYUISY-CYBMUJFWSA-N	C17H23NO4	CC(C)[C@@H](CC1=C(C2=C(C(=CC=C2)OC)N(C1=O)C)OC)O	Hydroquinolones	169.158982
Lunacridine|C10710	328.1520084	-1	[M+Na]+	VRMGQDHQTYUISY-CYBMUJFWSA-N	C17H23NO4	CC(C)[C@@H](CC1=C(C2=C(C(=CC=C2)OC)N(C1=O)C)OC)O	Hydroquinolones	176.4678284
Lunacridine|C10710	323.1966084	-1	[M+NH4]+	VRMGQDHQTYUISY-CYBMUJFWSA-N	C17H23NO4	CC(C)[C@@H](CC1=C(C2=C(C(=CC=C2)OC)N(C1=O)C)OC)O	Hydroquinolones	175.5802923
Lunacrine|C10711	274.1437936	-1	[M+H]+	FMEKJMQGMONLTQ-CYBMUJFWSA-N	C16H19NO3	CC(C)[C@H]1CC2=C(O1)N(C3=C(C2=O)C=CC=C3OC)C	Dihydrofuranoquinolines	163.1370507
Lunacrine|C10711	256.1331936	-1	[M+H-H2O]+	FMEKJMQGMONLTQ-CYBMUJFWSA-N	C16H19NO3	CC(C)[C@H]1CC2=C(O1)N(C3=C(C2=O)C=CC=C3OC)C	Dihydrofuranoquinolines	159.4429923
Lunacrine|C10711	296.1257936	-1	[M+Na]+	FMEKJMQGMONLTQ-CYBMUJFWSA-N	C16H19NO3	CC(C)[C@H]1CC2=C(O1)N(C3=C(C2=O)C=CC=C3OC)C	Dihydrofuranoquinolines	167.5545532
Lunacrine|C10711	291.1703936	-1	[M+NH4]+	FMEKJMQGMONLTQ-CYBMUJFWSA-N	C16H19NO3	CC(C)[C@H]1CC2=C(O1)N(C3=C(C2=O)C=CC=C3OC)C	Dihydrofuranoquinolines	166.5675241
Paeonol|C10712	167.0702943	-1	[M+H]+	UILPJVPSNHJFIK-UHFFFAOYSA-N	C9H10O3	CC(=O)C1=C(C=C(C=C1)OC)O	Alkyl-phenylketones	135.1530415
Paeonol|C10712	149.0596943	-1	[M+H-H2O]+	UILPJVPSNHJFIK-UHFFFAOYSA-N	C9H10O3	CC(=O)C1=C(C=C(C=C1)OC)O	Alkyl-phenylketones	130.7160327
Paeonol|C10712	189.0522943	-1	[M+Na]+	UILPJVPSNHJFIK-UHFFFAOYSA-N	C9H10O3	CC(=O)C1=C(C=C(C=C1)OC)O	Alkyl-phenylketones	140.4820994
Paeonol|C10712	184.0968943	-1	[M+NH4]+	UILPJVPSNHJFIK-UHFFFAOYSA-N	C9H10O3	CC(=O)C1=C(C=C(C=C1)OC)O	Alkyl-phenylketones	139.289143
Lunamarine|C10713	310.1074081	-1	[M+H]+	GOMVNCXQVLUIGA-UHFFFAOYSA-N	C18H15NO4	CN1C(=CC(=O)C2=C1C=C(C=C2)OC)C3=CC4=C(C=C3)OCO4	Hydroquinolones	171.6951691
Lunamarine|C10713	292.0968081	-1	[M+H-H2O]+	GOMVNCXQVLUIGA-UHFFFAOYSA-N	C18H15NO4	CN1C(=CC(=O)C2=C1C=C(C=C2)OC)C3=CC4=C(C=C3)OCO4	Hydroquinolones	168.0156564
Lunamarine|C10713	332.0894081	-1	[M+Na]+	GOMVNCXQVLUIGA-UHFFFAOYSA-N	C18H15NO4	CN1C(=CC(=O)C2=C1C=C(C=C2)OC)C3=CC4=C(C=C3)OCO4	Hydroquinolones	176.0935684
Lunamarine|C10713	327.1340081	-1	[M+NH4]+	GOMVNCXQVLUIGA-UHFFFAOYSA-N	C18H15NO4	CN1C(=CC(=O)C2=C1C=C(C=C2)OC)C3=CC4=C(C=C3)OCO4	Hydroquinolones	175.1109723
Maculine|C10714	244.0604578	-1	[M+H]+	VPNYHHBCMOYPCJ-UHFFFAOYSA-N	C13H9NO4	COC1=C2C=COC2=NC3=CC4=C(C=C31)OCO4	Furanoquinolines	152.5440172
Maculine|C10714	226.0498578	-1	[M+H-H2O]+	VPNYHHBCMOYPCJ-UHFFFAOYSA-N	C13H9NO4	COC1=C2C=COC2=NC3=CC4=C(C=C31)OCO4	Furanoquinolines	148.4138761
Maculine|C10714	266.0424578	-1	[M+Na]+	VPNYHHBCMOYPCJ-UHFFFAOYSA-N	C13H9NO4	COC1=C2C=COC2=NC3=CC4=C(C=C31)OCO4	Furanoquinolines	157.4941752
Maculine|C10714	261.0870578	-1	[M+NH4]+	VPNYHHBCMOYPCJ-UHFFFAOYSA-N	C13H9NO4	COC1=C2C=COC2=NC3=CC4=C(C=C31)OCO4	Furanoquinolines	156.3870411
Paeonolide|C10715	461.1653766	-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	206.7573582
Paeonolide|C10715	443.1547766	-1	[M+H-H2O]+	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	204.7026947
Paeonolide|C10715	483.1473766	-1	[M+Na]+	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	209.1721705
Paeonolide|C10715	478.1919766	-1	[M+NH4]+	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	208.6367352
Maculosidine|C10716	260.091758	-1	[M+H]+	SHAVHFJCSQWTFF-UHFFFAOYSA-N	C14H13NO4	COC1=CC(=C2C(=C1)C(=C3C=COC3=N2)OC)OC	Furanoquinolines	157.5001063
Maculosidine|C10716	242.081158	-1	[M+H-H2O]+	SHAVHFJCSQWTFF-UHFFFAOYSA-N	C14H13NO4	COC1=CC(=C2C(=C1)C(=C3C=COC3=N2)OC)OC	Furanoquinolines	153.5785709
Maculosidine|C10716	282.073758	-1	[M+Na]+	SHAVHFJCSQWTFF-UHFFFAOYSA-N	C14H13NO4	COC1=CC(=C2C(=C1)C(=C3C=COC3=N2)OC)OC	Furanoquinolines	162.1949403
Maculosidine|C10716	277.118358	-1	[M+NH4]+	SHAVHFJCSQWTFF-UHFFFAOYSA-N	C14H13NO4	COC1=CC(=C2C(=C1)C(=C3C=COC3=N2)OC)OC	Furanoquinolines	161.1454275
Paeonoside|C10717	329.1231178	-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	177.2868104
Paeonoside|C10717	311.1125178	-1	[M+H-H2O]+	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	174.175978
Paeonoside|C10717	351.1051178	-1	[M+Na]+	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	180.989894
Paeonoside|C10717	346.1497178	-1	[M+NH4]+	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	180.1641494
Maculosine|C10718	332.1128874	-1	[M+H]+	WRQKGGQCQJIVGY-UHFFFAOYSA-N	C17H17NO6	CC(C)(C(COC1=C2C=COC2=NC3=CC4=C(C=C31)OCO4)O)O	Furanoquinolines	175.2833383
Maculosine|C10718	314.1022874	-1	[M+H-H2O]+	WRQKGGQCQJIVGY-UHFFFAOYSA-N	C17H17NO6	CC(C)(C(COC1=C2C=COC2=NC3=CC4=C(C=C31)OCO4)O)O	Furanoquinolines	172.1023802
Maculosine|C10718	354.0948874	-1	[M+Na]+	WRQKGGQCQJIVGY-UHFFFAOYSA-N	C17H17NO6	CC(C)(C(COC1=C2C=COC2=NC3=CC4=C(C=C31)OCO4)O)O	Furanoquinolines	179.0726178
Maculosine|C10718	349.1394874	-1	[M+NH4]+	WRQKGGQCQJIVGY-UHFFFAOYSA-N	C17H17NO6	CC(C)(C(COC1=C2C=COC2=NC3=CC4=C(C=C31)OCO4)O)O	Furanoquinolines	178.2273849
Nordihydroguaiaretic acid|C10719	303.1591094	-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	174.3550712
Nordihydroguaiaretic acid|C10719	285.1485094	-1	[M+H-H2O]+	HCZKYJDFEPMADG-UHFFFAOYSA-N	C18H22O4	CC(CC1=CC(=C(C=C1)O)O)C(C)CC2=CC(=C(C=C2)O)O	Dibenzylbutane lignans	170.7774262
Nordihydroguaiaretic acid|C10719	325.1411094	-1	[M+Na]+	HCZKYJDFEPMADG-UHFFFAOYSA-N	C18H22O4	CC(CC1=CC(=C(C=C1)O)O)C(C)CC2=CC(=C(C=C2)O)O	Dibenzylbutane lignans	178.629831
Nordihydroguaiaretic acid|C10719	320.1857094	-1	[M+NH4]+	HCZKYJDFEPMADG-UHFFFAOYSA-N	C18H22O4	CC(CC1=CC(=C(C=C1)O)O)C(C)CC2=CC(=C(C=C2)O)O	Dibenzylbutane lignans	177.675039
Picein|C10720	299.1125531	-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	170.6551159
Picein|C10720	281.1019531	-1	[M+H-H2O]+	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	167.3312843
Picein|C10720	321.0945531	-1	[M+Na]+	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	174.6186125
Picein|C10720	316.1391531	-1	[M+NH4]+	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	173.7341268
Rottlerin|C10721	517.1857181	-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	226.6469768
Rottlerin|C10721	499.1751181	-1	[M+H-H2O]+	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	224.5499509
Rottlerin|C10721	539.1677181	-1	[M+Na]+	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	229.1177314
Rottlerin|C10721	534.2123181	-1	[M+NH4]+	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	228.5692754
Melicopicine|C10722	330.1336229	-1	[M+H]+	URPVDDXMEZAEJY-UHFFFAOYSA-N	C18H19NO5	CN1C2=CC=CC=C2C(=O)C3=C1C(=C(C(=C3OC)OC)OC)OC	Acridones	175.3013149
Melicopicine|C10722	312.1230229	-1	[M+H-H2O]+	URPVDDXMEZAEJY-UHFFFAOYSA-N	C18H19NO5	CN1C2=CC=CC=C2C(=O)C3=C1C(=C(C(=C3OC)OC)OC)OC	Acridones	171.9634496
Melicopicine|C10722	352.1156229	-1	[M+Na]+	URPVDDXMEZAEJY-UHFFFAOYSA-N	C18H19NO5	CN1C2=CC=CC=C2C(=O)C3=C1C(=C(C(=C3OC)OC)OC)OC	Acridones	179.2822627
Melicopicine|C10722	347.1602229	-1	[M+NH4]+	URPVDDXMEZAEJY-UHFFFAOYSA-N	C18H19NO5	CN1C2=CC=CC=C2C(=O)C3=C1C(=C(C(=C3OC)OC)OC)OC	Acridones	178.3938094
Tricyclodehydroisohumulone|C10723	361.2009742	-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	183.617038
Tricyclodehydroisohumulone|C10723	343.1903742	-1	[M+H-H2O]+	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	180.9824381
Tricyclodehydroisohumulone|C10723	383.1829742	-1	[M+Na]+	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	186.7431556
Tricyclodehydroisohumulone|C10723	378.2275742	-1	[M+NH4]+	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	186.0470539
Melicopine|C10724	314.1023227	-1	[M+H]+	PEWWLIQAXYMMAN-UHFFFAOYSA-N	C17H15NO5	CN1C2=CC=CC=C2C(=O)C3=C1C4=C(C(=C3OC)OC)OCO4	Acridones	170.3223221
Melicopine|C10724	296.0917227	-1	[M+H-H2O]+	PEWWLIQAXYMMAN-UHFFFAOYSA-N	C17H15NO5	CN1C2=CC=CC=C2C(=O)C3=C1C4=C(C(=C3OC)OC)OCO4	Acridones	166.7768447
Melicopine|C10724	336.0843227	-1	[M+Na]+	PEWWLIQAXYMMAN-UHFFFAOYSA-N	C17H15NO5	CN1C2=CC=CC=C2C(=O)C3=C1C4=C(C(=C3OC)OC)OCO4	Acridones	174.5566652
Melicopine|C10724	331.1289227	-1	[M+NH4]+	PEWWLIQAXYMMAN-UHFFFAOYSA-N	C17H15NO5	CN1C2=CC=CC=C2C(=O)C3=C1C4=C(C(=C3OC)OC)OCO4	Acridones	173.6110941
Nortrachelogenin|C10725	375.1438532	-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	189.554943
Nortrachelogenin|C10725	357.1332532	-1	[M+H-H2O]+	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	186.5166341
Nortrachelogenin|C10725	397.1258532	-1	[M+Na]+	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	193.1697981
Nortrachelogenin|C10725	392.1704532	-1	[M+NH4]+	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	192.3639102
Xanthoxylin|C10726	197.080859	-1	[M+H]+	FBUBVLUPUDBFME-UHFFFAOYSA-N	C10H12O4	CC(=O)C1=C(C=C(C=C1OC)OC)O	Alkyl-phenylketones	142.6733634
Xanthoxylin|C10726	179.070259	-1	[M+H-H2O]+	FBUBVLUPUDBFME-UHFFFAOYSA-N	C10H12O4	CC(=O)C1=C(C=C(C=C1OC)OC)O	Alkyl-phenylketones	138.5248487
Xanthoxylin|C10726	219.062859	-1	[M+Na]+	FBUBVLUPUDBFME-UHFFFAOYSA-N	C10H12O4	CC(=O)C1=C(C=C(C=C1OC)OC)O	Alkyl-phenylketones	147.6484735
Xanthoxylin|C10726	214.107459	-1	[M+NH4]+	FBUBVLUPUDBFME-UHFFFAOYSA-N	C10H12O4	CC(=O)C1=C(C=C(C=C1OC)OC)O	Alkyl-phenylketones	146.5354761
Melochinone|C10727	332.1645291	-1	[M+H]+	DNBWHNVLJOVDJI-UHFFFAOYSA-N	C22H21NO2	CC1=C(C(=O)C2=C(N1)C=CC3=C2CCCC=C3C4=CC=CC=C4)OC	Hydroquinolones	181.774551
Melochinone|C10727	314.1539291	-1	[M+H-H2O]+	DNBWHNVLJOVDJI-UHFFFAOYSA-N	C22H21NO2	CC1=C(C(=O)C2=C(N1)C=CC3=C2CCCC=C3C4=CC=CC=C4)OC	Hydroquinolones	178.426755
Melochinone|C10727	354.1465291	-1	[M+Na]+	DNBWHNVLJOVDJI-UHFFFAOYSA-N	C22H21NO2	CC1=C(C(=O)C2=C(N1)C=CC3=C2CCCC=C3C4=CC=CC=C4)OC	Hydroquinolones	185.7683318
Melochinone|C10727	349.1911291	-1	[M+NH4]+	DNBWHNVLJOVDJI-UHFFFAOYSA-N	C22H21NO2	CC1=C(C(=O)C2=C(N1)C=CC3=C2CCCC=C3C4=CC=CC=C4)OC	Hydroquinolones	184.8769172
Otobain|C10728	325.1434593	-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	176.0071918
Otobain|C10728	307.1328593	-1	[M+H-H2O]+	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	172.6214447
Otobain|C10728	347.1254593	-1	[M+Na]+	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	180.0476508
Otobain|C10728	342.1700593	-1	[M+NH4]+	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	179.1456805
alpha-Peltatin|C10729	401.1231178	-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	191.599907
alpha-Peltatin|C10729	383.1125178	-1	[M+H-H2O]+	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	188.8348904
alpha-Peltatin|C10729	423.1051178	-1	[M+Na]+	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	194.8811258
alpha-Peltatin|C10729	418.1497178	-1	[M+NH4]+	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	194.1504503
beta-Peltatin A methyl ether|C10730	429.1544179	-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	198.971721
beta-Peltatin A methyl ether|C10730	411.1438179	-1	[M+H-H2O]+	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	196.420453
beta-Peltatin A methyl ether|C10730	451.1364179	-1	[M+Na]+	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	201.9932404
beta-Peltatin A methyl ether|C10730	446.1810179	-1	[M+NH4]+	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	201.3209892
N-Methylflindersine|C10731	242.1175788	-1	[M+H]+	RJZFGBNKPOVCHQ-UHFFFAOYSA-N	C15H15NO2	CC1(C=CC2=C(O1)C3=CC=CC=C3N(C2=O)C)C	Pyranoquinolines	151.5713591
N-Methylflindersine|C10731	224.1069788	-1	[M+H-H2O]+	RJZFGBNKPOVCHQ-UHFFFAOYSA-N	C15H15NO2	CC1(C=CC2=C(O1)C3=CC=CC=C3N(C2=O)C)C	Pyranoquinolines	147.423177
N-Methylflindersine|C10731	264.0995788	-1	[M+Na]+	RJZFGBNKPOVCHQ-UHFFFAOYSA-N	C15H15NO2	CC1(C=CC2=C(O1)C3=CC=CC=C3N(C2=O)C)C	Pyranoquinolines	156.5449607
N-Methylflindersine|C10731	259.1441788	-1	[M+NH4]+	RJZFGBNKPOVCHQ-UHFFFAOYSA-N	C15H15NO2	CC1(C=CC2=C(O1)C3=CC=CC=C3N(C2=O)C)C	Pyranoquinolines	155.4324051
O-Methylptelefolonium|C10732	317.1621834	-1	[M+H]+	GZDGTOJAUNXBGU-UHFFFAOYSA-N	C18H22NO4	CC(=C)C1CC2=C(C3=CC(=CC(=C3[N+](=C2O1)C)OC)OC)OC	Dihydrofuranoquinolines	174.5829957
O-Methylptelefolonium|C10732	299.1515834	-1	[M+H-H2O]+	GZDGTOJAUNXBGU-UHFFFAOYSA-N	C18H22NO4	CC(=C)C1CC2=C(C3=CC(=CC(=C3[N+](=C2O1)C)OC)OC)OC	Dihydrofuranoquinolines	171.3154145
O-Methylptelefolonium|C10732	339.1441834	-1	[M+Na]+	GZDGTOJAUNXBGU-UHFFFAOYSA-N	C18H22NO4	CC(=C)C1CC2=C(C3=CC(=CC(=C3[N+](=C2O1)C)OC)OC)OC	Dihydrofuranoquinolines	178.4796323
O-Methylptelefolonium|C10732	334.1887834	-1	[M+NH4]+	GZDGTOJAUNXBGU-UHFFFAOYSA-N	C18H22NO4	CC(=C)C1CC2=C(C3=CC(=CC(=C3[N+](=C2O1)C)OC)OC)OC	Dihydrofuranoquinolines	177.6100437
Peganine|C10733	189.1022631	-1	[M+H]+	YIICVSCAKJMMDJ-SNVBAGLBSA-N	C11H12N2O	C1CN2CC3=CC=CC=C3N=C2[C@@H]1O	Quinazolines	142.528064
Peganine|C10733	171.0916631	-1	[M+H-H2O]+	YIICVSCAKJMMDJ-SNVBAGLBSA-N	C11H12N2O	C1CN2CC3=CC=CC=C3N=C2[C@@H]1O	Quinazolines	138.2446827
Peganine|C10733	211.0842631	-1	[M+Na]+	YIICVSCAKJMMDJ-SNVBAGLBSA-N	C11H12N2O	C1CN2CC3=CC=CC=C3N=C2[C@@H]1O	Quinazolines	147.6682622
Peganine|C10733	206.1288631	-1	[M+NH4]+	YIICVSCAKJMMDJ-SNVBAGLBSA-N	C11H12N2O	C1CN2CC3=CC=CC=C3N=C2[C@@H]1O	Quinazolines	146.518006
Pteleatine|C10734	291.1465333	-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	166.6458664
Pteleatine|C10734	273.1359333	-1	[M+H-H2O]+	LLOFHMBKWRXUBL-GFCCVEGCSA-O	C16H20NO4	CC(C)([C@H]1CC2=C(C3=C(C(=CC=C3)O)[N+](=C2O1)C)OC)O	Dihydrofuranoquinolines	163.1614618
Pteleatine|C10734	313.1285333	-1	[M+Na]+	LLOFHMBKWRXUBL-GFCCVEGCSA-O	C16H20NO4	CC(C)([C@H]1CC2=C(C3=C(C(=CC=C3)O)[N+](=C2O1)C)OC)O	Dihydrofuranoquinolines	170.8074363
Pteleatine|C10734	308.1731333	-1	[M+NH4]+	LLOFHMBKWRXUBL-GFCCVEGCSA-O	C16H20NO4	CC(C)([C@H]1CC2=C(C3=C(C(=CC=C3)O)[N+](=C2O1)C)OC)O	Dihydrofuranoquinolines	169.8781014
Ribalinium|C10735	291.1465333	-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	167.1521311
Ribalinium|C10735	273.1359333	-1	[M+H-H2O]+	RUZDYQSFFIVRRP-CYBMUJFWSA-O	C16H20NO4	CC(C)([C@H]1CC2=C(C3=C(C=CC(=C3)O)[N+](=C2O1)C)OC)O	Dihydrofuranoquinolines	163.6852758
Ribalinium|C10735	313.1285333	-1	[M+Na]+	RUZDYQSFFIVRRP-CYBMUJFWSA-O	C16H20NO4	CC(C)([C@H]1CC2=C(C3=C(C=CC(=C3)O)[N+](=C2O1)C)OC)O	Dihydrofuranoquinolines	171.2923185
Ribalinium|C10735	308.1731333	-1	[M+NH4]+	RUZDYQSFFIVRRP-CYBMUJFWSA-O	C16H20NO4	CC(C)([C@H]1CC2=C(C3=C(C=CC(=C3)O)[N+](=C2O1)C)OC)O	Dihydrofuranoquinolines	170.3678
Robustine|C10736	216.0655432	-1	[M+H]+	VGVNNMLKTSWBAR-UHFFFAOYSA-N	C12H9NO3	COC1=C2C=COC2=NC3=C1C=CC=C3O	Furanoquinolines	145.3094008
Robustine|C10736	198.0549432	-1	[M+H-H2O]+	VGVNNMLKTSWBAR-UHFFFAOYSA-N	C12H9NO3	COC1=C2C=COC2=NC3=C1C=CC=C3O	Furanoquinolines	140.9610797
Robustine|C10736	238.0475432	-1	[M+Na]+	VGVNNMLKTSWBAR-UHFFFAOYSA-N	C12H9NO3	COC1=C2C=COC2=NC3=C1C=CC=C3O	Furanoquinolines	150.5271652
Robustine|C10736	233.0921432	-1	[M+NH4]+	VGVNNMLKTSWBAR-UHFFFAOYSA-N	C12H9NO3	COC1=C2C=COC2=NC3=C1C=CC=C3O	Furanoquinolines	149.3595847
Phrymarolin I|C10737	489.1391618	-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	209.7961316
Phrymarolin I|C10737	471.1285618	-1	[M+H-H2O]+	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	207.6795406
Phrymarolin I|C10737	511.1211618	-1	[M+Na]+	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	212.2878694
Phrymarolin I|C10737	506.1657618	-1	[M+NH4]+	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	211.7349631
Rutacridone|C10738	308.1281435	-1	[M+H]+	FHAGACMCMQYSNX-UHFFFAOYSA-N	C19H17NO3	CC(=C)C1CC2=C3C(=C(C=C2O1)O)C(=O)C4=CC=CC=C4N3C	Acridones	173.0568794
Rutacridone|C10738	290.1175435	-1	[M+H-H2O]+	FHAGACMCMQYSNX-UHFFFAOYSA-N	C19H17NO3	CC(=C)C1CC2=C3C(=C(C=C2O1)O)C(=O)C4=CC=CC=C4N3C	Acridones	169.501674
Rutacridone|C10738	330.1101435	-1	[M+Na]+	FHAGACMCMQYSNX-UHFFFAOYSA-N	C19H17NO3	CC(=C)C1CC2=C3C(=C(C=C2O1)O)C(=O)C4=CC=CC=C4N3C	Acridones	177.304053
Rutacridone|C10738	325.1547435	-1	[M+NH4]+	FHAGACMCMQYSNX-UHFFFAOYSA-N	C19H17NO3	CC(=C)C1CC2=C3C(=C(C=C2O1)O)C(=O)C4=CC=CC=C4N3C	Acridones	176.3554981
Rutacridone epoxide|C10739	324.1230582	-1	[M+H]+	YXQGLAPCZDYVLL-UHFFFAOYSA-N	C19H17NO4	CC1(CO1)C2CC3=C4C(=C(C=C3O2)O)C(=O)C5=CC=CC=C5N4C	Acridones	176.3713117
Rutacridone epoxide|C10739	306.1124582	-1	[M+H-H2O]+	YXQGLAPCZDYVLL-UHFFFAOYSA-N	C19H17NO4	CC1(CO1)C2CC3=C4C(=C(C=C3O2)O)C(=O)C5=CC=CC=C5N4C	Acridones	172.9368762
Rutacridone epoxide|C10739	346.1050582	-1	[M+Na]+	YXQGLAPCZDYVLL-UHFFFAOYSA-N	C19H17NO4	CC1(CO1)C2CC3=C4C(=C(C=C3O2)O)C(=O)C5=CC=CC=C5N4C	Acridones	180.4709217
Rutacridone epoxide|C10739	341.1496582	-1	[M+NH4]+	YXQGLAPCZDYVLL-UHFFFAOYSA-N	C19H17NO4	CC1(CO1)C2CC3=C4C(=C(C=C3O2)O)C(=O)C5=CC=CC=C5N4C	Acridones	179.5556442
Skimmianine|C10740	260.091758	-1	[M+H]+	SLSIBLKBHNKZTB-UHFFFAOYSA-N	C14H13NO4	COC1=C(C2=C(C=C1)C(=C3C=COC3=N2)OC)OC	Furanoquinolines	157.5518904
Skimmianine|C10740	242.081158	-1	[M+H-H2O]+	SLSIBLKBHNKZTB-UHFFFAOYSA-N	C14H13NO4	COC1=C(C2=C(C=C1)C(=C3C=COC3=N2)OC)OC	Furanoquinolines	153.6324201
Skimmianine|C10740	282.073758	-1	[M+Na]+	SLSIBLKBHNKZTB-UHFFFAOYSA-N	C14H13NO4	COC1=C(C2=C(C=C1)C(=C3C=COC3=N2)OC)OC	Furanoquinolines	162.244167
Skimmianine|C10740	277.118358	-1	[M+NH4]+	SLSIBLKBHNKZTB-UHFFFAOYSA-N	C14H13NO4	COC1=C(C2=C(C=C1)C(=C3C=COC3=N2)OC)OC	Furanoquinolines	161.1952342
Swietenidin B|C10741	206.0811933	-1	[M+H]+	SZUBEJQEEOURQH-UHFFFAOYSA-N	C11H11NO3	COC1=C(C(=O)NC2=CC=CC=C21)OC	Hydroquinolones	143.2397993
Swietenidin B|C10741	188.0705933	-1	[M+H-H2O]+	SZUBEJQEEOURQH-UHFFFAOYSA-N	C11H11NO3	COC1=C(C(=O)NC2=CC=CC=C21)OC	Hydroquinolones	138.9288382
Swietenidin B|C10741	228.0631933	-1	[M+Na]+	SZUBEJQEEOURQH-UHFFFAOYSA-N	C11H11NO3	COC1=C(C(=O)NC2=CC=CC=C21)OC	Hydroquinolones	148.412349
Swietenidin B|C10741	223.1077933	-1	[M+NH4]+	SZUBEJQEEOURQH-UHFFFAOYSA-N	C11H11NO3	COC1=C(C(=O)NC2=CC=CC=C21)OC	Hydroquinolones	147.2549245
Tryptanthrine|C10742	249.0658776	-1	[M+H]+	VQQVWGVXDIPORV-UHFFFAOYSA-N	C15H8N2O2	C1=CC=C2C(=C1)C(=O)N3C4=CC=CC=C4C(=O)C3=N2	Indoloquinazolines	154.2667848
Tryptanthrine|C10742	231.0552776	-1	[M+H-H2O]+	VQQVWGVXDIPORV-UHFFFAOYSA-N	C15H8N2O2	C1=CC=C2C(=C1)C(=O)N3C4=CC=CC=C4C(=O)C3=N2	Indoloquinazolines	150.3540978
Tryptanthrine|C10742	271.0478776	-1	[M+Na]+	VQQVWGVXDIPORV-UHFFFAOYSA-N	C15H8N2O2	C1=CC=C2C(=C1)C(=O)N3C4=CC=CC=C4C(=O)C3=N2	Indoloquinazolines	158.9513434
Tryptanthrine|C10742	266.0924776	-1	[M+NH4]+	VQQVWGVXDIPORV-UHFFFAOYSA-N	C15H8N2O2	C1=CC=C2C(=C1)C(=O)N3C4=CC=CC=C4C(=O)C3=N2	Indoloquinazolines	157.9040977
Vasicinol|C10743	205.0971777	-1	[M+H]+	WEFMOGRHGUPGMA-JTQLQIEISA-N	C11H12N2O2	C1CN2CC3=C(C=CC(=C3)O)N=C2[C@H]1O	Quinazolines	146.3165837
Vasicinol|C10743	187.0865777	-1	[M+H-H2O]+	WEFMOGRHGUPGMA-JTQLQIEISA-N	C11H12N2O2	C1CN2CC3=C(C=CC(=C3)O)N=C2[C@H]1O	Quinazolines	142.1972694
Vasicinol|C10743	227.0791777	-1	[M+Na]+	WEFMOGRHGUPGMA-JTQLQIEISA-N	C11H12N2O2	C1CN2CC3=C(C=CC(=C3)O)N=C2[C@H]1O	Quinazolines	151.2553566
Vasicinol|C10743	222.1237777	-1	[M+NH4]+	WEFMOGRHGUPGMA-JTQLQIEISA-N	C11H12N2O2	C1CN2CC3=C(C=CC(=C3)O)N=C2[C@H]1O	Quinazolines	150.1506166
Vasicinone|C10744	203.0815276	-1	[M+H]+	SDIVYZXRQHWCKF-VIFPVBQESA-N	C11H10N2O2	C1CN2C(=NC3=CC=CC=C3C2=O)[C@H]1O	Quinazolines	144.5116516
Vasicinone|C10744	185.0709276	-1	[M+H-H2O]+	SDIVYZXRQHWCKF-VIFPVBQESA-N	C11H10N2O2	C1CN2C(=NC3=CC=CC=C3C2=O)[C@H]1O	Quinazolines	140.3158508
Vasicinone|C10744	225.0635276	-1	[M+Na]+	SDIVYZXRQHWCKF-VIFPVBQESA-N	C11H10N2O2	C1CN2C(=NC3=CC=CC=C3C2=O)[C@H]1O	Quinazolines	149.5439596
Vasicinone|C10744	220.1081276	-1	[M+NH4]+	SDIVYZXRQHWCKF-VIFPVBQESA-N	C11H10N2O2	C1CN2C(=NC3=CC=CC=C3C2=O)[C@H]1O	Quinazolines	148.418118
Veprisinium|C10745	335.1727481	-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	178.2162408
Veprisinium|C10745	317.1621481	-1	[M+H-H2O]+	JMTFDAITMMIATI-ZDUSSCGKSA-N	C18H24NO5	CC(C)([C@@H]1CC2=C(C3=C(C(=C(C=C3)OC)OC)[N+](=C2O1)C)OC)O	Hydroquinolones	175.1411703
Veprisinium|C10745	357.1547481	-1	[M+Na]+	JMTFDAITMMIATI-ZDUSSCGKSA-N	C18H24NO5	CC(C)([C@@H]1CC2=C(C3=C(C(=C(C=C3)OC)OC)[N+](=C2O1)C)OC)O	Hydroquinolones	181.877958
Veprisinium|C10745	352.1993481	-1	[M+NH4]+	JMTFDAITMMIATI-ZDUSSCGKSA-N	C18H24NO5	CC(C)([C@@H]1CC2=C(C3=C(C(=C(C=C3)OC)OC)[N+](=C2O1)C)OC)O	Hydroquinolones	181.0613182
Phyllanthin|C10746	419.2428391	-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	202.2460744
Phyllanthin|C10746	401.2322391	-1	[M+H-H2O]+	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	199.61723
Phyllanthin|C10746	441.2248391	-1	[M+Na]+	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	205.3676896
Phyllanthin|C10746	436.2694391	-1	[M+NH4]+	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	204.6723565
Albine|C10747	233.1648634	-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	156.1999377
Albine|C10747	215.1542634	-1	[M+H-H2O]+	QJVOZXGJOGJKPT-FMKGYKFTSA-N	C14H20N2O	C=CC[C@@H]1[C@H]2C[C@H](CN1)CN3[C@@H]2CC(=O)C=C3	Tetrahydropyridines	152.2840502
Albine|C10747	255.1468634	-1	[M+Na]+	QJVOZXGJOGJKPT-FMKGYKFTSA-N	C14H20N2O	C=CC[C@@H]1[C@H]2C[C@H](CN1)CN3[C@@H]2CC(=O)C=C3	Tetrahydropyridines	160.8896014
Albine|C10747	250.1914634	-1	[M+NH4]+	QJVOZXGJOGJKPT-FMKGYKFTSA-N	C14H20N2O	C=CC[C@@H]1[C@H]2C[C@H](CN1)CN3[C@@H]2CC(=O)C=C3	Tetrahydropyridines	159.8410906
Aloperine|C10748	233.201249	-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	158.8775321
Aloperine|C10748	215.190649	-1	[M+H-H2O]+	SKOLRLSBMUGVOY-BYNSBNAKSA-N	C15H24N2	C1CCN2C[C@@H]3C[C@@H]([C@H]2C1)C=C4[C@H]3NCCC4	Aloperine and related alkaloids	155.0135897
Aloperine|C10748	255.183249	-1	[M+Na]+	SKOLRLSBMUGVOY-BYNSBNAKSA-N	C15H24N2	C1CCN2C[C@@H]3C[C@@H]([C@H]2C1)C=C4[C@H]3NCCC4	Aloperine and related alkaloids	163.5049022
Aloperine|C10748	250.227849	-1	[M+NH4]+	SKOLRLSBMUGVOY-BYNSBNAKSA-N	C15H24N2	C1CCN2C[C@@H]3C[C@@H]([C@H]2C1)C=C4[C@H]3NCCC4	Aloperine and related alkaloids	162.4703272
Ammothamnine|C10749	265.1910782	-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	164.7313515
Ammothamnine|C10749	247.1804782	-1	[M+H-H2O]+	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	161.1802236
Ammothamnine|C10749	287.1730782	-1	[M+Na]+	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	168.9757998
Ammothamnine|C10749	282.2176782	-1	[M+NH4]+	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	168.0276467
Anagyrine|C10750	245.1648634	-1	[M+H]+	FQEQMASDZFXSJI-YNEHKIRRSA-N	C15H20N2O	C1CCN2C[C@@H]3C[C@@H]([C@H]2C1)CN4C3=CC=CC4=O	Anagyrine-type alkaloids	158.785716
Anagyrine|C10750	227.1542634	-1	[M+H-H2O]+	FQEQMASDZFXSJI-YNEHKIRRSA-N	C15H20N2O	C1CCN2C[C@@H]3C[C@@H]([C@H]2C1)CN4C3=CC=CC4=O	Anagyrine-type alkaloids	154.8189247
Anagyrine|C10750	267.1468634	-1	[M+Na]+	FQEQMASDZFXSJI-YNEHKIRRSA-N	C15H20N2O	C1CCN2C[C@@H]3C[C@@H]([C@H]2C1)CN4C3=CC=CC4=O	Anagyrine-type alkaloids	163.5379843
Anagyrine|C10750	262.1914634	-1	[M+NH4]+	FQEQMASDZFXSJI-YNEHKIRRSA-N	C15H20N2O	C1CCN2C[C@@H]3C[C@@H]([C@H]2C1)CN4C3=CC=CC4=O	Anagyrine-type alkaloids	162.4753149
Angustifoline|C10751	235.1805135	-1	[M+H]+	VTIPIBIDDZPDAV-MROQNXINSA-N	C14H22N2O	C=CC[C@H]1[C@H]2C[C@H](CN1)[C@H]3CCCC(=O)N3C2	Quinolizidinones	158.330574
Angustifoline|C10751	217.1699135	-1	[M+H-H2O]+	VTIPIBIDDZPDAV-MROQNXINSA-N	C14H22N2O	C=CC[C@H]1[C@H]2C[C@H](CN1)[C@H]3CCCC(=O)N3C2	Quinolizidinones	154.4258266
Angustifoline|C10751	257.1625135	-1	[M+Na]+	VTIPIBIDDZPDAV-MROQNXINSA-N	C14H22N2O	C=CC[C@H]1[C@H]2C[C@H](CN1)[C@H]3CCCC(=O)N3C2	Quinolizidinones	163.0069531
Angustifoline|C10751	252.2071135	-1	[M+NH4]+	VTIPIBIDDZPDAV-MROQNXINSA-N	C14H22N2O	C=CC[C@H]1[C@H]2C[C@H](CN1)[C@H]3CCCC(=O)N3C2	Quinolizidinones	161.9614066
Aphylline|C10752	249.1961636	-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	162.7887908
Aphylline|C10752	231.1855636	-1	[M+H-H2O]+	YQMWQSMYVPLYDI-SYQHCUMBSA-N	C15H24N2O	C1CCN2C[C@H]3C[C@H]([C@@H]2C1)C(=O)N4[C@@H]3CCCC4	Sparteine, lupanine, and related alkaloids	158.9895546
Aphylline|C10752	271.1781636	-1	[M+Na]+	YQMWQSMYVPLYDI-SYQHCUMBSA-N	C15H24N2O	C1CCN2C[C@H]3C[C@H]([C@@H]2C1)C(=O)N4[C@@H]3CCCC4	Sparteine, lupanine, and related alkaloids	167.3367218
Aphylline|C10752	266.2227636	-1	[M+NH4]+	YQMWQSMYVPLYDI-SYQHCUMBSA-N	C15H24N2O	C1CCN2C[C@H]3C[C@H]([C@@H]2C1)C(=O)N4[C@@H]3CCCC4	Sparteine, lupanine, and related alkaloids	166.3200968
Argentine|C10753	407.2077909	-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	195.2384253
Argentine|C10753	389.1971909	-1	[M+H-H2O]+	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	192.8238998
Argentine|C10753	429.1897909	-1	[M+Na]+	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	198.0944442
Argentine|C10753	424.2343909	-1	[M+NH4]+	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	197.4593673
Argyrolobine|C10754	263.1754281	-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	164.7209588
Argyrolobine|C10754	245.1648281	-1	[M+H-H2O]+	JHXYFYGGFKMUPN-SOUXNPJUSA-N	C15H22N2O2	C1CCN2C[C@H]3C[C@H]([C@@H]2C1)C(=O)N4C3=CCCC4O	Sparteine, lupanine, and related alkaloids	160.9646308
Argyrolobine|C10754	285.1574281	-1	[M+Na]+	JHXYFYGGFKMUPN-SOUXNPJUSA-N	C15H22N2O2	C1CCN2C[C@H]3C[C@H]([C@@H]2C1)C(=O)N4C3=CCCC4O	Sparteine, lupanine, and related alkaloids	169.215466
Argyrolobine|C10754	280.2020281	-1	[M+NH4]+	JHXYFYGGFKMUPN-SOUXNPJUSA-N	C15H22N2O2	C1CCN2C[C@H]3C[C@H]([C@@H]2C1)C(=O)N4C3=CCCC4O	Sparteine, lupanine, and related alkaloids	168.2109836
Baptifoline|C10755	261.159778	-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	163.192385
Baptifoline|C10755	243.149178	-1	[M+H-H2O]+	AOOCSKCGZYCEJX-KZVDOYCCSA-N	C15H20N2O2	C1CN2C[C@@H]3C[C@@H]([C@H]2C[C@H]1O)CN4C3=CC=CC4=O	Anagyrine-type alkaloids	159.3731039
Baptifoline|C10755	283.141778	-1	[M+Na]+	AOOCSKCGZYCEJX-KZVDOYCCSA-N	C15H20N2O2	C1CN2C[C@@H]3C[C@@H]([C@H]2C[C@H]1O)CN4C3=CC=CC4=O	Anagyrine-type alkaloids	167.7636339
Baptifoline|C10755	278.186378	-1	[M+NH4]+	AOOCSKCGZYCEJX-KZVDOYCCSA-N	C15H20N2O2	C1CN2C[C@@H]3C[C@@H]([C@H]2C[C@H]1O)CN4C3=CC=CC4=O	Anagyrine-type alkaloids	166.7418619
Cadiamine|C10756	283.2016429	-1	[M+H]+	XFWSJSOEWSRENH-UHFFFAOYSA-N	C15H26N2O3	C1CC(NC(=O)C1)C2CC(C3CC(CCN3C2)O)CO	Lupinine-type alkaloids	171.222115
Cadiamine|C10756	265.1910429	-1	[M+H-H2O]+	XFWSJSOEWSRENH-UHFFFAOYSA-N	C15H26N2O3	C1CC(NC(=O)C1)C2CC(C3CC(CCN3C2)O)CO	Lupinine-type alkaloids	167.7091247
Cadiamine|C10756	305.1836429	-1	[M+Na]+	XFWSJSOEWSRENH-UHFFFAOYSA-N	C15H26N2O3	C1CC(NC(=O)C1)C2CC(C3CC(CCN3C2)O)CO	Lupinine-type alkaloids	175.4187762
Cadiamine|C10756	300.2282429	-1	[M+NH4]+	XFWSJSOEWSRENH-UHFFFAOYSA-N	C15H26N2O3	C1CC(NC(=O)C1)C2CC(C3CC(CCN3C2)O)CO	Lupinine-type alkaloids	174.4815125
Calpurnine|C10757	358.2125419	-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	189.8728758
Calpurnine|C10757	340.2019419	-1	[M+H-H2O]+	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	187.0166443
Calpurnine|C10757	380.1945419	-1	[M+Na]+	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	193.267785
Calpurnine|C10757	375.2391419	-1	[M+NH4]+	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	192.5112587
Camoensine|C10758	231.1492133	-1	[M+H]+	BQLVLWNCTINETI-GRYCIOLGSA-N	C14H18N2O	C1C[C@@H]2[C@H]3C[C@H](CN2C1)C4=CC=CC(=O)N4C3	Indolizidines	153.6817564
Camoensine|C10758	213.1386133	-1	[M+H-H2O]+	BQLVLWNCTINETI-GRYCIOLGSA-N	C14H18N2O	C1C[C@@H]2[C@H]3C[C@H](CN2C1)C4=CC=CC(=O)N4C3	Indolizidines	149.5891021
Camoensine|C10758	253.1312133	-1	[M+Na]+	BQLVLWNCTINETI-GRYCIOLGSA-N	C14H18N2O	C1C[C@@H]2[C@H]3C[C@H](CN2C1)C4=CC=CC(=O)N4C3	Indolizidines	158.5880285
Camoensine|C10758	248.1758133	-1	[M+NH4]+	BQLVLWNCTINETI-GRYCIOLGSA-N	C14H18N2O	C1C[C@@H]2[C@H]3C[C@H](CN2C1)C4=CC=CC(=O)N4C3	Indolizidines	157.4906085
6-Pentadecylsalicylic acid|C10759	349.2737453	-1	[M+H]+	ADFWQBGTDJIESE-UHFFFAOYSA-N	C22H36O3	CCCCCCCCCCCCCCCC1=C(C(=CC=C1)O)C(=O)O	Salicylic acids	195.3096794
6-Pentadecylsalicylic acid|C10759	331.2631453	-1	[M+H-H2O]+	ADFWQBGTDJIESE-UHFFFAOYSA-N	C22H36O3	CCCCCCCCCCCCCCCC1=C(C(=CC=C1)O)C(=O)O	Salicylic acids	192.6278731
6-Pentadecylsalicylic acid|C10759	371.2557453	-1	[M+Na]+	ADFWQBGTDJIESE-UHFFFAOYSA-N	C22H36O3	CCCCCCCCCCCCCCCC1=C(C(=CC=C1)O)C(=O)O	Salicylic acids	198.4963111
6-Pentadecylsalicylic acid|C10759	366.3003453	-1	[M+NH4]+	ADFWQBGTDJIESE-UHFFFAOYSA-N	C22H36O3	CCCCCCCCCCCCCCCC1=C(C(=CC=C1)O)C(=O)O	Salicylic acids	197.7862913
Caulophylline|C10760	205.1335633	-1	[M+H]+	CULUKMPMGVXCEI-UWVGGRQHSA-N	C12H16N2O	CN1C[C@@H]2C[C@@H](C1)C3=CC=CC(=O)N3C2	Cytisine and derivatives	143.7537525
Caulophylline|C10760	187.1229633	-1	[M+H-H2O]+	CULUKMPMGVXCEI-UWVGGRQHSA-N	C12H16N2O	CN1C[C@@H]2C[C@@H](C1)C3=CC=CC(=O)N3C2	Cytisine and derivatives	139.4384236
Caulophylline|C10760	227.1155633	-1	[M+Na]+	CULUKMPMGVXCEI-UWVGGRQHSA-N	C12H16N2O	CN1C[C@@H]2C[C@@H](C1)C3=CC=CC(=O)N3C2	Cytisine and derivatives	148.9326271
Caulophylline|C10760	222.1601633	-1	[M+NH4]+	CULUKMPMGVXCEI-UWVGGRQHSA-N	C12H16N2O	CN1C[C@@H]2C[C@@H](C1)C3=CC=CC(=O)N3C2	Cytisine and derivatives	147.7736813
p-Anisaldehyde|C10761	137.0597296	-1	[M+H]+	ZRSNZINYAWTAHE-UHFFFAOYSA-N	C8H8O2	COC1=CC=C(C=C1)C=O	Benzoyl derivatives	127.9752837
p-Anisaldehyde|C10761	119.0491296	-1	[M+H-H2O]+	ZRSNZINYAWTAHE-UHFFFAOYSA-N	C8H8O2	COC1=CC=C(C=C1)C=O	Benzoyl derivatives	123.2792331
p-Anisaldehyde|C10761	159.0417296	-1	[M+Na]+	ZRSNZINYAWTAHE-UHFFFAOYSA-N	C8H8O2	COC1=CC=C(C=C1)C=O	Benzoyl derivatives	133.6226693
p-Anisaldehyde|C10761	154.0863296	-1	[M+NH4]+	ZRSNZINYAWTAHE-UHFFFAOYSA-N	C8H8O2	COC1=CC=C(C=C1)C=O	Benzoyl derivatives	132.3577518
Cinegalline|C10762	431.2176869	-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	204.344244
Cinegalline|C10762	413.2070869	-1	[M+H-H2O]+	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	202.0734098
Cinegalline|C10762	453.1996869	-1	[M+Na]+	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	207.0254141
Cinegalline|C10762	448.2442869	-1	[M+NH4]+	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	206.4296981
Cytisine|C10763	191.1179132	-1	[M+H]+	ANJTVLIZGCUXLD-IUCAKERBSA-N	C11H14N2O	C1[C@H]2CNC[C@H]1C3=CC=CC(=O)N3C2	Cytisine and derivatives	140.6585877
Cytisine|C10763	173.1073132	-1	[M+H-H2O]+	ANJTVLIZGCUXLD-IUCAKERBSA-N	C11H14N2O	C1[C@H]2CNC[C@H]1C3=CC=CC(=O)N3C2	Cytisine and derivatives	136.2029546
Cytisine|C10763	213.0999132	-1	[M+Na]+	ANJTVLIZGCUXLD-IUCAKERBSA-N	C11H14N2O	C1[C@H]2CNC[C@H]1C3=CC=CC(=O)N3C2	Cytisine and derivatives	146.0094554
Cytisine|C10763	208.1445132	-1	[M+NH4]+	ANJTVLIZGCUXLD-IUCAKERBSA-N	C11H14N2O	C1[C@H]2CNC[C@H]1C3=CC=CC(=O)N3C2	Cytisine and derivatives	144.8116692
5,6-Dehydrolupanine|C10764	247.1805135	-1	[M+H]+	GSQQGCZVTAUICD-AGIUHOORSA-N	C15H22N2O	C1CCN2C[C@H]3C[C@H]([C@@H]2C1)CN4C3=CCCC4=O	Sparteine, lupanine, and related alkaloids	161.1135557
5,6-Dehydrolupanine|C10764	229.1699135	-1	[M+H-H2O]+	GSQQGCZVTAUICD-AGIUHOORSA-N	C15H22N2O	C1CCN2C[C@H]3C[C@H]([C@@H]2C1)CN4C3=CCCC4=O	Sparteine, lupanine, and related alkaloids	157.2523337
5,6-Dehydrolupanine|C10764	269.1625135	-1	[M+Na]+	GSQQGCZVTAUICD-AGIUHOORSA-N	C15H22N2O	C1CCN2C[C@H]3C[C@H]([C@@H]2C1)CN4C3=CCCC4=O	Sparteine, lupanine, and related alkaloids	165.737058
5,6-Dehydrolupanine|C10764	264.2071135	-1	[M+NH4]+	GSQQGCZVTAUICD-AGIUHOORSA-N	C15H22N2O	C1CCN2C[C@H]3C[C@H]([C@@H]2C1)CN4C3=CCCC4=O	Sparteine, lupanine, and related alkaloids	164.7034063
Antiarol|C10765	185.080859	-1	[M+H]+	VTCDZPUMZAZMSB-UHFFFAOYSA-N	C9H12O4	COC1=CC(=CC(=C1OC)OC)O	Methoxyphenols	140.2947006
Antiarol|C10765	167.070259	-1	[M+H-H2O]+	VTCDZPUMZAZMSB-UHFFFAOYSA-N	C9H12O4	COC1=CC(=CC(=C1OC)OC)O	Methoxyphenols	136.0829871
Antiarol|C10765	207.062859	-1	[M+Na]+	VTCDZPUMZAZMSB-UHFFFAOYSA-N	C9H12O4	COC1=CC(=CC(=C1OC)OC)O	Methoxyphenols	145.3475528
Antiarol|C10765	202.107459	-1	[M+NH4]+	VTCDZPUMZAZMSB-UHFFFAOYSA-N	C9H12O4	COC1=CC(=CC(=C1OC)OC)O	Methoxyphenols	144.2169739
Ascosalitoxin|C10766	265.1434593	-1	[M+H]+	PNGIBNMUXNYIFZ-UHFFFAOYSA-N	C15H20O4	CCC(C)C(=O)C(C)C1=CC(=C(C(=C1C=O)O)C)O	Aromatic monoterpenoids	161.8937732
Ascosalitoxin|C10766	247.1328593	-1	[M+H-H2O]+	PNGIBNMUXNYIFZ-UHFFFAOYSA-N	C15H20O4	CCC(C)C(=O)C(C)C1=CC(=C(C(=C1C=O)O)C)O	Aromatic monoterpenoids	158.3332795
Ascosalitoxin|C10766	287.1254593	-1	[M+Na]+	PNGIBNMUXNYIFZ-UHFFFAOYSA-N	C15H20O4	CCC(C)C(=O)C(C)C1=CC(=C(C(=C1C=O)O)C)O	Aromatic monoterpenoids	166.1493643
Ascosalitoxin|C10766	282.1700593	-1	[M+NH4]+	PNGIBNMUXNYIFZ-UHFFFAOYSA-N	C15H20O4	CCC(C)C(=O)C(C)C1=CC(=C(C(=C1C=O)O)C)O	Aromatic monoterpenoids	165.198727
Dimethamine|C10767	409.2598265	-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	199.1363548
Dimethamine|C10767	391.2492265	-1	[M+H-H2O]+	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	196.6216923
Dimethamine|C10767	431.2418265	-1	[M+Na]+	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	202.1172698
Dimethamine|C10767	426.2864265	-1	[M+NH4]+	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	201.453782
(-)-Jamine|C10768	330.2903984	-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	187.1417553
(-)-Jamine|C10768	312.2797984	-1	[M+H-H2O]+	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	184.3187015
(-)-Jamine|C10768	352.2723984	-1	[M+Na]+	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	190.4991705
(-)-Jamine|C10768	347.3169984	-1	[M+NH4]+	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	189.75081
Lamprolobine|C10769	265.1910782	-1	[M+H]+	IFGFYNRAHYENJQ-CHWSQXEVSA-N	C15H24N2O2	C1CCN2CCC[C@@H]([C@H]2C1)CN3C(=O)CCCC3=O	Quinolizines	164.2545539
Lamprolobine|C10769	247.1804782	-1	[M+H-H2O]+	IFGFYNRAHYENJQ-CHWSQXEVSA-N	C15H24N2O2	C1CCN2CCC[C@@H]([C@H]2C1)CN3C(=O)CCCC3=O	Quinolizines	160.7153047
Lamprolobine|C10769	287.1730782	-1	[M+Na]+	IFGFYNRAHYENJQ-CHWSQXEVSA-N	C15H24N2O2	C1CCN2CCC[C@@H]([C@H]2C1)CN3C(=O)CCCC3=O	Quinolizines	168.4839296
Lamprolobine|C10769	282.2176782	-1	[M+NH4]+	IFGFYNRAHYENJQ-CHWSQXEVSA-N	C15H24N2O2	C1CCN2CCC[C@@H]([C@H]2C1)CN3C(=O)CCCC3=O	Quinolizines	167.5392293
Bilobol|C10770	319.2631806	-1	[M+H]+	TUGAUFMQYWZJAB-FPLPWBNLSA-N	C21H34O2	CCCCCC/C=C\CCCCCCCC1=CC(=CC(=C1)O)O	Resorcinols	187.337962
Bilobol|C10770	301.2525806	-1	[M+H-H2O]+	TUGAUFMQYWZJAB-FPLPWBNLSA-N	C21H34O2	CCCCCC/C=C\CCCCCCCC1=CC(=CC(=C1)O)O	Resorcinols	184.3959259
Bilobol|C10770	341.2451806	-1	[M+Na]+	TUGAUFMQYWZJAB-FPLPWBNLSA-N	C21H34O2	CCCCCC/C=C\CCCCCCCC1=CC(=CC(=C1)O)O	Resorcinols	190.8421369
Bilobol|C10770	336.2897806	-1	[M+NH4]+	TUGAUFMQYWZJAB-FPLPWBNLSA-N	C21H34O2	CCCCCC/C=C\CCCCCCCC1=CC(=CC(=C1)O)O	Resorcinols	190.0605471
Leontiformine|C10771	251.2118137	-1	[M+H]+	LUGPGVVCVOWJLT-QLFBSQMISA-N	C15H26N2O	C1CCN2C[C@@H](CC[C@@H]2C1)[C@H]3CCCCN3C=O	Quinolizines	164.0565
Leontiformine|C10771	233.2012137	-1	[M+H-H2O]+	LUGPGVVCVOWJLT-QLFBSQMISA-N	C15H26N2O	C1CCN2C[C@@H](CC[C@@H]2C1)[C@H]3CCCCN3C=O	Quinolizines	160.3027434
Leontiformine|C10771	273.1938137	-1	[M+Na]+	LUGPGVVCVOWJLT-QLFBSQMISA-N	C15H26N2O	C1CCN2C[C@@H](CC[C@@H]2C1)[C@H]3CCCCN3C=O	Quinolizines	168.5486595
Leontiformine|C10771	268.2384137	-1	[M+NH4]+	LUGPGVVCVOWJLT-QLFBSQMISA-N	C15H26N2O	C1CCN2C[C@@H](CC[C@@H]2C1)[C@H]3CCCCN3C=O	Quinolizines	167.5446313
Lupanine|C10772	249.1961636	-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	162.7894567
Lupanine|C10772	231.1855636	-1	[M+H-H2O]+	JYIJIIVLEOETIQ-ZOBORPQBSA-N	C15H24N2O	C1CCN2C[C@H]3C[C@H]([C@@H]2C1)CN4[C@@H]3CCCC4=O	Sparteine, lupanine, and related alkaloids	158.99953
Lupanine|C10772	271.1781636	-1	[M+Na]+	JYIJIIVLEOETIQ-ZOBORPQBSA-N	C15H24N2O	C1CCN2C[C@H]3C[C@H]([C@@H]2C1)CN4[C@@H]3CCCC4=O	Sparteine, lupanine, and related alkaloids	167.3260535
Lupanine|C10772	266.2227636	-1	[M+NH4]+	JYIJIIVLEOETIQ-ZOBORPQBSA-N	C15H24N2O	C1CCN2C[C@H]3C[C@H]([C@@H]2C1)CN4[C@@H]3CCCC4=O	Sparteine, lupanine, and related alkaloids	166.3119807
Lupinine|C10773	170.1539644	-1	[M+H]+	HDVAWXXJVMJBAR-VHSXEESVSA-N	C10H19NO	C1CCN2CCC[C@H]([C@H]2C1)CO	Lupinine-type alkaloids	138.6525565
Lupinine|C10773	152.1433644	-1	[M+H-H2O]+	HDVAWXXJVMJBAR-VHSXEESVSA-N	C10H19NO	C1CCN2CCC[C@H]([C@H]2C1)CO	Lupinine-type alkaloids	134.2106559
Lupinine|C10773	192.1359644	-1	[M+Na]+	HDVAWXXJVMJBAR-VHSXEESVSA-N	C10H19NO	C1CCN2CCC[C@H]([C@H]2C1)CO	Lupinine-type alkaloids	143.9877629
Lupinine|C10773	187.1805644	-1	[M+NH4]+	HDVAWXXJVMJBAR-VHSXEESVSA-N	C10H19NO	C1CCN2CCC[C@H]([C@H]2C1)CO	Lupinine-type alkaloids	142.793403
Matrine|C10774	249.1961636	-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	161.4997926
Matrine|C10774	231.1855636	-1	[M+H-H2O]+	ZSBXGIUJOOQZMP-JLNYLFASSA-N	C15H24N2O	C1C[C@@H]2[C@H]3CCCN4[C@H]3[C@@H](CCC4)CN2C(=O)C1	Matrine alkaloids	157.7772796
Matrine|C10774	271.1781636	-1	[M+Na]+	ZSBXGIUJOOQZMP-JLNYLFASSA-N	C15H24N2O	C1C[C@@H]2[C@H]3CCCN4[C@H]3[C@@H](CCC4)CN2C(=O)C1	Matrine alkaloids	165.9539456
Matrine|C10774	266.2227636	-1	[M+NH4]+	ZSBXGIUJOOQZMP-JLNYLFASSA-N	C15H24N2O	C1C[C@@H]2[C@H]3CCCN4[C@H]3[C@@H](CCC4)CN2C(=O)C1	Matrine alkaloids	164.9584727
Multiflorine|C10775	247.1805135	-1	[M+H]+	HQSKZPOVBDNEGN-MYZSUADSSA-N	C15H22N2O	C1CCN2C[C@H]3C[C@H]([C@@H]2C1)CN4[C@@H]3CC(=O)C=C4	Quinolizidines	161.8810623
Multiflorine|C10775	229.1699135	-1	[M+H-H2O]+	HQSKZPOVBDNEGN-MYZSUADSSA-N	C15H22N2O	C1CCN2C[C@H]3C[C@H]([C@@H]2C1)CN4[C@@H]3CC(=O)C=C4	Quinolizidines	158.0398248
Multiflorine|C10775	269.1625135	-1	[M+Na]+	HQSKZPOVBDNEGN-MYZSUADSSA-N	C15H22N2O	C1CCN2C[C@H]3C[C@H]([C@@H]2C1)CN4[C@@H]3CC(=O)C=C4	Quinolizidines	166.480037
Multiflorine|C10775	264.2071135	-1	[M+NH4]+	HQSKZPOVBDNEGN-MYZSUADSSA-N	C15H22N2O	C1CCN2C[C@H]3C[C@H]([C@@H]2C1)CN4[C@@H]3CC(=O)C=C4	Quinolizidines	165.4519272
Nuttalline|C10776	265.1910782	-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	167.0035888
Nuttalline|C10776	247.1804782	-1	[M+H-H2O]+	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	163.3587345
Nuttalline|C10776	287.1730782	-1	[M+Na]+	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	171.3621928
Nuttalline|C10776	282.2176782	-1	[M+NH4]+	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	170.3883302
(-)-Ormosanine|C10777	318.2903984	-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	185.182363
(-)-Ormosanine|C10777	300.2797984	-1	[M+H-H2O]+	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	182.1879768
(-)-Ormosanine|C10777	340.2723984	-1	[M+Na]+	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	188.7481608
(-)-Ormosanine|C10777	335.3169984	-1	[M+NH4]+	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	187.9528988
Panamine|C10778	316.2747483	-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	184.1884569
Panamine|C10778	298.2641483	-1	[M+H-H2O]+	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	181.2212442
Panamine|C10778	338.2567483	-1	[M+Na]+	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	187.7213431
Panamine|C10778	333.3013483	-1	[M+NH4]+	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	186.9334756
Retamine|C10780	251.2118137	-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	164.1565416
Retamine|C10780	233.2012137	-1	[M+H-H2O]+	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	160.4023478
Retamine|C10780	273.1938137	-1	[M+Na]+	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	168.6494812
Retamine|C10780	268.2384137	-1	[M+NH4]+	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	167.6452534
Rhombifoline|C10781	245.1648634	-1	[M+H]+	ZVTFRRVBMAUIQW-STQMWFEESA-N	C15H20N2O	C=CCCN1C[C@@H]2C[C@@H](C1)C3=CC=CC(=O)N3C2	Cytisine and derivatives	156.6061913
Rhombifoline|C10781	227.1542634	-1	[M+H-H2O]+	ZVTFRRVBMAUIQW-STQMWFEESA-N	C15H20N2O	C=CCCN1C[C@@H]2C[C@@H](C1)C3=CC=CC(=O)N3C2	Cytisine and derivatives	152.801833
Rhombifoline|C10781	267.1468634	-1	[M+Na]+	ZVTFRRVBMAUIQW-STQMWFEESA-N	C15H20N2O	C=CCCN1C[C@@H]2C[C@@H](C1)C3=CC=CC(=O)N3C2	Cytisine and derivatives	161.1594063
Rhombifoline|C10781	262.1914634	-1	[M+NH4]+	ZVTFRRVBMAUIQW-STQMWFEESA-N	C15H20N2O	C=CCCN1C[C@@H]2C[C@@H](C1)C3=CC=CC(=O)N3C2	Cytisine and derivatives	160.1416833
Sophoramine|C10782	245.1648634	-1	[M+H]+	MMCQRJPAMIHLQX-ZOWXZIJZSA-N	C15H20N2O	C1C[C@H]2CN3C(=O)C=CC=C3[C@@H]4[C@H]2N(C1)CCC4	Naphthyridines	157.706407
Sophoramine|C10782	227.1542634	-1	[M+H-H2O]+	MMCQRJPAMIHLQX-ZOWXZIJZSA-N	C15H20N2O	C1C[C@H]2CN3C(=O)C=CC=C3[C@@H]4[C@H]2N(C1)CCC4	Naphthyridines	153.7990307
Sophoramine|C10782	267.1468634	-1	[M+Na]+	MMCQRJPAMIHLQX-ZOWXZIJZSA-N	C15H20N2O	C1C[C@H]2CN3C(=O)C=CC=C3[C@@H]4[C@H]2N(C1)CCC4	Naphthyridines	162.3859085
Sophoramine|C10782	262.1914634	-1	[M+NH4]+	MMCQRJPAMIHLQX-ZOWXZIJZSA-N	C15H20N2O	C1C[C@H]2CN3C(=O)C=CC=C3[C@@H]4[C@H]2N(C1)CCC4	Naphthyridines	161.3396659
(-)-Sparteine|C10783	235.216899	-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	160.3929636
(-)-Sparteine|C10783	217.206299	-1	[M+H-H2O]+	SLRCCWJSBJZJBV-ZQDZILKHSA-N	C15H26N2	C1CCN2C[C@@H]3C[C@H]([C@H]2C1)CN4[C@H]3CCCC4	Sparteine, lupanine, and related alkaloids	156.5154164
(-)-Sparteine|C10783	257.198899	-1	[M+Na]+	SLRCCWJSBJZJBV-ZQDZILKHSA-N	C15H26N2	C1CCN2C[C@@H]3C[C@H]([C@H]2C1)CN4[C@H]3CCCC4	Sparteine, lupanine, and related alkaloids	165.0374842
(-)-Sparteine|C10783	252.243499	-1	[M+NH4]+	SLRCCWJSBJZJBV-ZQDZILKHSA-N	C15H26N2	C1CCN2C[C@@H]3C[C@H]([C@H]2C1)CN4[C@H]3CCCC4	Sparteine, lupanine, and related alkaloids	163.9989906
Cannabidiolic acid|C10784	359.2217097	-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	189.7467379
Cannabidiolic acid|C10784	341.2111097	-1	[M+H-H2O]+	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	186.9067828
Cannabidiolic acid|C10784	381.2037097	-1	[M+Na]+	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	193.1234823
Cannabidiolic acid|C10784	376.2483097	-1	[M+NH4]+	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	192.3708867
(15:1)-Cardanol|C10785	303.268266	-1	[M+H]+	YLKVIMNNMLKUGJ-FPLPWBNLSA-N	C21H34O	CCCCCC/C=C\CCCCCCCC1=CC(=CC=C1)O	1-hydroxy-4-unsubstituted benzenoids	184.0099318
(15:1)-Cardanol|C10785	285.257666	-1	[M+H-H2O]+	YLKVIMNNMLKUGJ-FPLPWBNLSA-N	C21H34O	CCCCCC/C=C\CCCCCCCC1=CC(=CC=C1)O	1-hydroxy-4-unsubstituted benzenoids	180.965044
(15:1)-Cardanol|C10785	325.250266	-1	[M+Na]+	YLKVIMNNMLKUGJ-FPLPWBNLSA-N	C21H34O	CCCCCC/C=C\CCCCCCCC1=CC(=CC=C1)O	1-hydroxy-4-unsubstituted benzenoids	187.6399289
(15:1)-Cardanol|C10785	320.294866	-1	[M+NH4]+	YLKVIMNNMLKUGJ-FPLPWBNLSA-N	C21H34O	CCCCCC/C=C\CCCCCCCC1=CC(=CC=C1)O	1-hydroxy-4-unsubstituted benzenoids	186.8299503
2,6-Dimethoxyphenol|C10787	155.0702943	-1	[M+H]+	KLIDCXVFHGNTTM-UHFFFAOYSA-N	C8H10O3	COC1=C(C(=CC=C1)OC)O	Methoxyphenols	133.0269499
2,6-Dimethoxyphenol|C10787	137.0596943	-1	[M+H-H2O]+	KLIDCXVFHGNTTM-UHFFFAOYSA-N	C8H10O3	COC1=C(C(=CC=C1)OC)O	Methoxyphenols	128.5168267
2,6-Dimethoxyphenol|C10787	177.0522943	-1	[M+Na]+	KLIDCXVFHGNTTM-UHFFFAOYSA-N	C8H10O3	COC1=C(C(=CC=C1)OC)O	Methoxyphenols	138.4460007
2,6-Dimethoxyphenol|C10787	172.0968943	-1	[M+NH4]+	KLIDCXVFHGNTTM-UHFFFAOYSA-N	C8H10O3	COC1=C(C(=CC=C1)OC)O	Methoxyphenols	137.2326871
Ellagic acid|C10788	303.0135672	-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	163.9645791
Ellagic acid|C10788	285.0029672	-1	[M+H-H2O]+	AFSDNFLWKVMVRB-UHFFFAOYSA-N	C14H6O8	C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O	Hydrolyzable tannins	160.372353
Ellagic acid|C10788	324.9955672	-1	[M+Na]+	AFSDNFLWKVMVRB-UHFFFAOYSA-N	C14H6O8	C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O	Hydrolyzable tannins	168.255555
Ellagic acid|C10788	320.0401672	-1	[M+NH4]+	AFSDNFLWKVMVRB-UHFFFAOYSA-N	C14H6O8	C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O	Hydrolyzable tannins	167.2972601
Tinctorine|C10790	245.1648634	-1	[M+H]+	VUJISNFQYSHCGH-YNEHKIRRSA-N	C15H20N2O	CN1C[C@@H]2C[C@@H]([C@H]1CC=C)CN3C2=CC=CC3=O	Cytisine and derivatives	157.5338528
Tinctorine|C10790	227.1542634	-1	[M+H-H2O]+	VUJISNFQYSHCGH-YNEHKIRRSA-N	C15H20N2O	CN1C[C@@H]2C[C@@H]([C@H]1CC=C)CN3C2=CC=CC3=O	Cytisine and derivatives	153.5587678
Tinctorine|C10790	267.1468634	-1	[M+Na]+	VUJISNFQYSHCGH-YNEHKIRRSA-N	C15H20N2O	CN1C[C@@H]2C[C@@H]([C@H]1CC=C)CN3C2=CC=CC3=O	Cytisine and derivatives	162.2961137
Tinctorine|C10790	262.1914634	-1	[M+NH4]+	VUJISNFQYSHCGH-YNEHKIRRSA-N	C15H20N2O	CN1C[C@@H]2C[C@@H]([C@H]1CC=C)CN3C2=CC=CC3=O	Cytisine and derivatives	161.231204
Tsukushinamine A|C10791	245.1648634	-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	157.31399
Tsukushinamine A|C10791	227.1542634	-1	[M+H-H2O]+	DEDKBUWNGGQJMQ-KYEXWDHISA-N	C15H20N2O	C=CC[C@@H]1[C@]23C=CCC(=O)N2C[C@H]4C[C@@H]3CN1C4	1,4-diazepanes	153.5547375
Tsukushinamine A|C10791	267.1468634	-1	[M+Na]+	DEDKBUWNGGQJMQ-KYEXWDHISA-N	C15H20N2O	C=CC[C@@H]1[C@]23C=CCC(=O)N2C[C@H]4C[C@@H]3CN1C4	1,4-diazepanes	161.8124805
Tsukushinamine A|C10791	262.1914634	-1	[M+NH4]+	DEDKBUWNGGQJMQ-KYEXWDHISA-N	C15H20N2O	C=CC[C@@H]1[C@]23C=CCC(=O)N2C[C@H]4C[C@@H]3CN1C4	1,4-diazepanes	160.8070617
Gentisyl alcohol|C10792	141.0546442	-1	[M+H]+	PUZSUVGRVHEUQO-UHFFFAOYSA-N	C7H8O3	C1=CC(=C(C=C1O)CO)O	Hydroquinones	129.9442471
Gentisyl alcohol|C10792	123.0440442	-1	[M+H-H2O]+	PUZSUVGRVHEUQO-UHFFFAOYSA-N	C7H8O3	C1=CC(=C(C=C1O)CO)O	Hydroquinones	125.2872714
Gentisyl alcohol|C10792	163.0366442	-1	[M+Na]+	PUZSUVGRVHEUQO-UHFFFAOYSA-N	C7H8O3	C1=CC(=C(C=C1O)CO)O	Hydroquinones	135.5435622
Gentisyl alcohol|C10792	158.0812442	-1	[M+NH4]+	PUZSUVGRVHEUQO-UHFFFAOYSA-N	C7H8O3	C1=CC(=C(C=C1O)CO)O	Hydroquinones	134.2895168
Geranylhydroquinone|C10793	247.1692801	-1	[M+H]+	ZSCRTFONTNMQBL-NTUHNPAUSA-N	C16H22O2	CC(=CCC/C(=C/CC1=C(C=CC(=C1)O)O)/C)C	Prenylated hydroquinones	159.4815524
Geranylhydroquinone|C10793	229.1586801	-1	[M+H-H2O]+	ZSCRTFONTNMQBL-NTUHNPAUSA-N	C16H22O2	CC(=CCC/C(=C/CC1=C(C=CC(=C1)O)O)/C)C	Prenylated hydroquinones	155.7414839
Geranylhydroquinone|C10793	269.1512801	-1	[M+Na]+	ZSCRTFONTNMQBL-NTUHNPAUSA-N	C16H22O2	CC(=CCC/C(=C/CC1=C(C=CC(=C1)O)O)/C)C	Prenylated hydroquinones	163.9582478
Geranylhydroquinone|C10793	264.1958801	-1	[M+NH4]+	ZSCRTFONTNMQBL-NTUHNPAUSA-N	C16H22O2	CC(=CCC/C(=C/CC1=C(C=CC(=C1)O)O)/C)C	Prenylated hydroquinones	162.9575861
Ginkgoic acid|C10794	347.2580952	-1	[M+H]+	YXHVCZZLWZYHSA-FPLPWBNLSA-N	C22H34O3	CCCCCC/C=C\CCCCCCCC1=C(C(=CC=C1)O)C(=O)O	Salicylic acids	193.5161202
Ginkgoic acid|C10794	329.2474952	-1	[M+H-H2O]+	YXHVCZZLWZYHSA-FPLPWBNLSA-N	C22H34O3	CCCCCC/C=C\CCCCCCCC1=C(C(=CC=C1)O)C(=O)O	Salicylic acids	190.7727984
Ginkgoic acid|C10794	369.2400952	-1	[M+Na]+	YXHVCZZLWZYHSA-FPLPWBNLSA-N	C22H34O3	CCCCCC/C=C\CCCCCCCC1=C(C(=CC=C1)O)C(=O)O	Salicylic acids	196.7774624
Ginkgoic acid|C10794	364.2846952	-1	[M+NH4]+	YXHVCZZLWZYHSA-FPLPWBNLSA-N	C22H34O3	CCCCCC/C=C\CCCCCCCC1=C(C(=CC=C1)O)C(=O)O	Salicylic acids	196.0506375
Buxamine E|C10795	385.3577498	-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	201.6649473
Buxamine E|C10795	367.3471498	-1	[M+H-H2O]+	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	199.4404976
Buxamine E|C10795	407.3397498	-1	[M+Na]+	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	204.3009747
Buxamine E|C10795	402.3843498	-1	[M+NH4]+	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	203.7143369
alpha-Chaconine|C10796	852.5104066	-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	279.1059171
alpha-Chaconine|C10796	834.4998066	-1	[M+H-H2O]+	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	279.2934291
alpha-Chaconine|C10796	874.4924066	-1	[M+Na]+	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	278.8276095
alpha-Chaconine|C10796	869.5370066	-1	[M+NH4]+	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	278.8950599
Cyclobuxine D|C10797	387.3370143	-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	202.1339191
Cyclobuxine D|C10797	369.3264143	-1	[M+H-H2O]+	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	199.9750296
Cyclobuxine D|C10797	409.3190143	-1	[M+Na]+	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	204.6862931
Cyclobuxine D|C10797	404.3636143	-1	[M+NH4]+	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	204.1188607
Cyclopamine|C10798	412.3210299	-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	207.2302643
Cyclopamine|C10798	394.3104299	-1	[M+H-H2O]+	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	205.014322
Cyclopamine|C10798	434.3030299	-1	[M+Na]+	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	209.8512214
Cyclopamine|C10798	429.3476299	-1	[M+NH4]+	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	209.2684286
Cycloprotobuxine C|C10799	401.3890499	-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	207.6109189
Cycloprotobuxine C|C10799	383.3784499	-1	[M+H-H2O]+	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	205.6917902
Cycloprotobuxine C|C10799	423.3710499	-1	[M+Na]+	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	209.8784616
Cycloprotobuxine C|C10799	418.4156499	-1	[M+NH4]+	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	209.3744853
Grevillol|C10800	293.2475305	-1	[M+H]+	UXOGOSLLGMYCNL-UHFFFAOYSA-N	C19H32O2	CCCCCCCCCCCCCC1=CC(=CC(=C1)O)O	Resorcinols	179.4781781
Grevillol|C10800	275.2369305	-1	[M+H-H2O]+	UXOGOSLLGMYCNL-UHFFFAOYSA-N	C19H32O2	CCCCCCCCCCCCCC1=CC(=CC(=C1)O)O	Resorcinols	176.3438477
Grevillol|C10800	315.2295305	-1	[M+Na]+	UXOGOSLLGMYCNL-UHFFFAOYSA-N	C19H32O2	CCCCCCCCCCCCCC1=CC(=CC(=C1)O)O	Resorcinols	183.2161698
Grevillol|C10800	310.2741305	-1	[M+NH4]+	UXOGOSLLGMYCNL-UHFFFAOYSA-N	C19H32O2	CCCCCCCCCCCCCC1=CC(=CC(=C1)O)O	Resorcinols	182.3819608
Cyclovirobuxine C|C10801	417.3839645	-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	208.9445007
Cyclovirobuxine C|C10801	399.3733645	-1	[M+H-H2O]+	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	207.1100012
Cyclovirobuxine C|C10801	439.3659645	-1	[M+Na]+	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	211.1067819
Cyclovirobuxine C|C10801	434.4105645	-1	[M+NH4]+	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	210.6267211
5-(Heptadec-12-enyl)resorcinol|C10802	347.2944808	-1	[M+H]+	KDUIMXINOLVPCT-WAYWQWQTSA-N	C23H38O2	CCCC/C=C\CCCCCCCCCCCC1=CC(=CC(=C1)O)O	Resorcinols	196.5865162
5-(Heptadec-12-enyl)resorcinol|C10802	329.2838808	-1	[M+H-H2O]+	KDUIMXINOLVPCT-WAYWQWQTSA-N	C23H38O2	CCCC/C=C\CCCCCCCCCCCC1=CC(=CC(=C1)O)O	Resorcinols	193.8927369
5-(Heptadec-12-enyl)resorcinol|C10802	369.2764808	-1	[M+Na]+	KDUIMXINOLVPCT-WAYWQWQTSA-N	C23H38O2	CCCC/C=C\CCCCCCCCCCCC1=CC(=CC(=C1)O)O	Resorcinols	199.7893533
5-(Heptadec-12-enyl)resorcinol|C10802	364.3210808	-1	[M+NH4]+	KDUIMXINOLVPCT-WAYWQWQTSA-N	C23H38O2	CCCC/C=C\CCCCCCCCCCCC1=CC(=CC(=C1)O)O	Resorcinols	199.0755279
Demissine|C10803	1018.558145	-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	296.5565627
Demissine|C10803	1000.547545	-1	[M+H-H2O]+	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	297.1347459
Demissine|C10803	1040.540145	-1	[M+Na]+	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	295.8146091
Demissine|C10803	1035.584745	-1	[M+NH4]+	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	295.9853094
2-(Hydroxymethyl)benzoic acid|C10804	153.0546442	-1	[M+H]+	MGMNPSAERQZUIM-UHFFFAOYSA-N	C8H8O3	C1=CC=C(C(=C1)CO)C(=O)O	Benzoic acids	132.3400274
2-(Hydroxymethyl)benzoic acid|C10804	135.0440442	-1	[M+H-H2O]+	MGMNPSAERQZUIM-UHFFFAOYSA-N	C8H8O3	C1=CC=C(C(=C1)CO)C(=O)O	Benzoic acids	127.8285055
2-(Hydroxymethyl)benzoic acid|C10804	175.0366442	-1	[M+Na]+	MGMNPSAERQZUIM-UHFFFAOYSA-N	C8H8O3	C1=CC=C(C(=C1)CO)C(=O)O	Benzoic acids	137.7608857
2-(Hydroxymethyl)benzoic acid|C10804	170.0812442	-1	[M+NH4]+	MGMNPSAERQZUIM-UHFFFAOYSA-N	C8H8O3	C1=CC=C(C(=C1)CO)C(=O)O	Benzoic acids	136.5471552
Leiocarposide|C10805	615.1919853	-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	232.4504904
Leiocarposide|C10805	597.1813853	-1	[M+H-H2O]+	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	231.4758409
Leiocarposide|C10805	637.1739853	-1	[M+Na]+	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	233.5539809
Leiocarposide|C10805	632.2185853	-1	[M+NH4]+	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	233.3134703
Funtumine|C10806	318.279165	-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	183.5671215
Funtumine|C10806	300.268565	-1	[M+H-H2O]+	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	180.7293332
Funtumine|C10806	340.261165	-1	[M+Na]+	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	186.9433564
Funtumine|C10806	335.305765	-1	[M+NH4]+	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	186.1906738
Germine|C10807	510.3061677	-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	222.7484327
Germine|C10807	492.2955677	-1	[M+H-H2O]+	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	221.1473851
Germine|C10807	532.2881677	-1	[M+Na]+	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	224.6192832
Germine|C10807	527.3327677	-1	[M+NH4]+	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	224.2055329
Imperialine|C10808	430.3315946	-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	208.263479
Imperialine|C10808	412.3209946	-1	[M+H-H2O]+	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	206.2074638
Imperialine|C10808	452.3135946	-1	[M+Na]+	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	210.6894823
Imperialine|C10808	447.3581946	-1	[M+NH4]+	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	210.1506108
5-Pentadecylresorcinol|C10809	321.2788307	-1	[M+H]+	KVVSCMOUFCNCGX-UHFFFAOYSA-N	C21H36O2	CCCCCCCCCCCCCCCC1=CC(=CC(=C1)O)O	Resorcinols	189.3267771
5-Pentadecylresorcinol|C10809	303.2682307	-1	[M+H-H2O]+	KVVSCMOUFCNCGX-UHFFFAOYSA-N	C21H36O2	CCCCCCCCCCCCCCCC1=CC(=CC(=C1)O)O	Resorcinols	186.4480471
5-Pentadecylresorcinol|C10809	343.2608307	-1	[M+Na]+	KVVSCMOUFCNCGX-UHFFFAOYSA-N	C21H36O2	CCCCCCCCCCCCCCCC1=CC(=CC(=C1)O)O	Resorcinols	192.7540169
5-Pentadecylresorcinol|C10809	338.3054307	-1	[M+NH4]+	KVVSCMOUFCNCGX-UHFFFAOYSA-N	C21H36O2	CCCCCCCCCCCCCCCC1=CC(=CC(=C1)O)O	Resorcinols	191.9897375
Irehine|C10810	346.3104652	-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	191.9529037
Irehine|C10810	328.2998652	-1	[M+H-H2O]+	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	189.3927338
Irehine|C10810	368.2924652	-1	[M+Na]+	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	194.9927675
Irehine|C10810	363.3370652	-1	[M+NH4]+	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	194.3156692
Jervine|C10811	426.3002944	-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	208.3225314
Jervine|C10811	408.2896944	-1	[M+H-H2O]+	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	206.1546463
Jervine|C10811	448.2822944	-1	[M+Na]+	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	210.883842
Jervine|C10811	443.3268944	-1	[M+NH4]+	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	210.3145886
Piperonal|C10812	151.0389941	-1	[M+H]+	SATCULPHIDQDRE-UHFFFAOYSA-N	C8H6O3	C1OC2=C(O1)C=C(C=C2)C=O	Benzodioxoles	130.3282195
Piperonal|C10812	133.0283941	-1	[M+H-H2O]+	SATCULPHIDQDRE-UHFFFAOYSA-N	C8H6O3	C1OC2=C(O1)C=C(C=C2)C=O	Benzodioxoles	125.6166894
Piperonal|C10812	173.0209941	-1	[M+Na]+	SATCULPHIDQDRE-UHFFFAOYSA-N	C8H6O3	C1OC2=C(O1)C=C(C=C2)C=O	Benzodioxoles	135.993529
Piperonal|C10812	168.0655941	-1	[M+NH4]+	SATCULPHIDQDRE-UHFFFAOYSA-N	C8H6O3	C1OC2=C(O1)C=C(C=C2)C=O	Benzodioxoles	134.7246633
Kurchessine|C10813	373.3577498	-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	200.1896241
Kurchessine|C10813	355.3471498	-1	[M+H-H2O]+	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	197.9255922
Kurchessine|C10813	395.3397498	-1	[M+Na]+	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	202.8728383
Kurchessine|C10813	390.3843498	-1	[M+NH4]+	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	202.2756724
Paravallarine|C10814	344.2584296	-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	189.8569075
Paravallarine|C10814	326.2478296	-1	[M+H-H2O]+	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	187.1468137
Paravallarine|C10814	366.2404296	-1	[M+Na]+	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	193.0764018
Paravallarine|C10814	361.2850296	-1	[M+NH4]+	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	192.3591342
Protoveratrine A|C10815	794.4321562	-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	262.2277804
Protoveratrine A|C10815	776.4215562	-1	[M+H-H2O]+	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	262.0256191
Protoveratrine A|C10815	816.4141562	-1	[M+Na]+	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	262.4179069
Protoveratrine A|C10815	811.4587562	-1	[M+NH4]+	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	262.380452
Protoveratrine B|C10816	810.4270708	-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	264.2980212
Protoveratrine B|C10816	792.4164708	-1	[M+H-H2O]+	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	264.1774546
Protoveratrine B|C10816	832.4090708	-1	[M+Na]+	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	264.3884462
Protoveratrine B|C10816	827.4536708	-1	[M+NH4]+	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	264.3734758
Protoverine|C10817	526.3010823	-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	226.0499884
Protoverine|C10817	508.2904823	-1	[M+H-H2O]+	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	224.5319644
Protoverine|C10817	548.2830823	-1	[M+Na]+	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	227.8196383
Protoverine|C10817	543.3276823	-1	[M+NH4]+	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	227.4286866
Solacapine|C10818	433.3788792	-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	212.9688106
Solacapine|C10818	415.3682792	-1	[M+H-H2O]+	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	211.0335492
Solacapine|C10818	455.3608792	-1	[M+Na]+	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	215.2488895
Solacapine|C10818	450.4054792	-1	[M+NH4]+	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	214.7427715
Solamargine|C10819	868.5053212	-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	281.2558688
Solamargine|C10819	850.4947212	-1	[M+H-H2O]+	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	281.5010887
Solamargine|C10819	890.4873212	-1	[M+Na]+	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	280.9078595
Solamargine|C10819	885.5319212	-1	[M+NH4]+	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	280.9909512
Solanine|C10820	868.5053212	-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	279.0717474
Solanine|C10820	850.4947212	-1	[M+H-H2O]+	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	279.2937546
Solanine|C10820	890.4873212	-1	[M+Na]+	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	278.7518717
Solanine|C10820	885.5319212	-1	[M+NH4]+	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	278.8286405
Solanocapsine|C10821	431.3632291	-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	211.4668455
Solanocapsine|C10821	413.3526291	-1	[M+H-H2O]+	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	209.5105146
Solanocapsine|C10821	453.3452291	-1	[M+Na]+	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	213.7729334
Solanocapsine|C10821	448.3898291	-1	[M+NH4]+	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	213.2609246
Solasodine|C10822	414.33668	-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	208.7560835
Solasodine|C10822	396.32608	-1	[M+H-H2O]+	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	206.6379342
Solasodine|C10822	436.31868	-1	[M+Na]+	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	211.2593393
Solasodine|C10822	431.36328	-1	[M+NH4]+	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	210.7029191
Populin|C10823	391.1387678	-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	192.2375136
Populin|C10823	373.1281678	-1	[M+H-H2O]+	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	189.616211
Populin|C10823	413.1207678	-1	[M+Na]+	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	195.3427357
Populin|C10823	408.1653678	-1	[M+NH4]+	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	194.6517903
Solasonine|C10824	884.5002358	-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	281.2904583
Solasonine|C10824	866.4896358	-1	[M+H-H2O]+	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	281.5698783
Solasonine|C10824	906.4822358	-1	[M+Na]+	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	280.9012524
Solasonine|C10824	901.5268358	-1	[M+NH4]+	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	280.9935778
Terminaline|C10825	364.3210299	-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	195.7453829
Terminaline|C10825	346.3104299	-1	[M+H-H2O]+	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	193.3513864
Terminaline|C10825	386.3030299	-1	[M+Na]+	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	198.5821496
Terminaline|C10825	381.3476299	-1	[M+NH4]+	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	197.950858
Tomatidine|C10826	416.35233	-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	209.5001511
Tomatidine|C10826	398.34173	-1	[M+H-H2O]+	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	207.4494682
Tomatidine|C10826	438.33433	-1	[M+Na]+	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	211.9217001
Tomatidine|C10826	433.37893	-1	[M+NH4]+	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	211.3836365
Tomatine|C10827	1034.553059	-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	298.2902827
Tomatine|C10827	1016.542459	-1	[M+H-H2O]+	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	298.9080904
Tomatine|C10827	1056.535059	-1	[M+Na]+	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	297.5008595
Tomatine|C10827	1051.579659	-1	[M+NH4]+	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	297.6821746
Veracevine|C10828	510.3061677	-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	220.5449859
Veracevine|C10828	492.2955677	-1	[M+H-H2O]+	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	218.9528197
Veracevine|C10828	532.2881677	-1	[M+Na]+	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	222.4060426
Veracevine|C10828	527.3327677	-1	[M+NH4]+	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	221.9943995
Veratramine|C10829	410.3053798	-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	207.3842046
Veratramine|C10829	392.2947798	-1	[M+H-H2O]+	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	205.0515412
Veratramine|C10829	432.2873798	-1	[M+Na]+	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	210.1460853
Veratramine|C10829	427.3319798	-1	[M+NH4]+	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	209.5316736
Peimine|C10830	432.3472447	-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	209.8706475
Peimine|C10830	414.3366447	-1	[M+H-H2O]+	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	207.8598131
Peimine|C10830	454.3292447	-1	[M+Na]+	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	212.2417764
Peimine|C10830	449.3738447	-1	[M+NH4]+	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	211.7152484
Zygadenine|C10831	494.3112531	-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	219.4196344
Zygadenine|C10831	476.3006531	-1	[M+H-H2O]+	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	217.7333809
Zygadenine|C10831	516.2932531	-1	[M+Na]+	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	221.3945002
Zygadenine|C10831	511.3378531	-1	[M+NH4]+	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	220.9573022
Sesamol|C10832	139.0389941	-1	[M+H]+	LUSZGTFNYDARNI-UHFFFAOYSA-N	C7H6O3	C1OC2=C(O1)C=C(C=C2)O	Benzodioxoles	127.832894
Sesamol|C10832	121.0283941	-1	[M+H-H2O]+	LUSZGTFNYDARNI-UHFFFAOYSA-N	C7H6O3	C1OC2=C(O1)C=C(C=C2)O	Benzodioxoles	122.9897131
Sesamol|C10832	161.0209941	-1	[M+Na]+	LUSZGTFNYDARNI-UHFFFAOYSA-N	C7H6O3	C1OC2=C(O1)C=C(C=C2)O	Benzodioxoles	133.6601917
Sesamol|C10832	156.0655941	-1	[M+NH4]+	LUSZGTFNYDARNI-UHFFFAOYSA-N	C7H6O3	C1OC2=C(O1)C=C(C=C2)O	Benzodioxoles	132.354687
Syringic acid|C10833	199.0601235	-1	[M+H]+	JMSVCTWVEWCHDZ-UHFFFAOYSA-N	C9H10O5	COC1=CC(=CC(=C1O)OC)C(=O)O	Gallic acid and derivatives	142.8026688
Syringic acid|C10833	181.0495235	-1	[M+H-H2O]+	JMSVCTWVEWCHDZ-UHFFFAOYSA-N	C9H10O5	COC1=CC(=CC(=C1O)OC)C(=O)O	Gallic acid and derivatives	138.6755243
Syringic acid|C10833	221.0421235	-1	[M+Na]+	JMSVCTWVEWCHDZ-UHFFFAOYSA-N	C9H10O5	COC1=CC(=CC(=C1O)OC)C(=O)O	Gallic acid and derivatives	147.7514512
Syringic acid|C10833	216.0867235	-1	[M+NH4]+	JMSVCTWVEWCHDZ-UHFFFAOYSA-N	C9H10O5	COC1=CC(=CC(=C1O)OC)C(=O)O	Gallic acid and derivatives	146.6444119
Theogallin|C10834	345.0816468	-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	176.1670389
Theogallin|C10834	327.0710468	-1	[M+H-H2O]+	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	173.2773478
Theogallin|C10834	367.0636468	-1	[M+Na]+	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	179.5999783
Theogallin|C10834	362.1082468	-1	[M+NH4]+	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	178.8351502
Trichocarpin|C10835	407.1336825	-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	194.695894
Trichocarpin|C10835	389.1230825	-1	[M+H-H2O]+	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	192.191012
Trichocarpin|C10835	429.1156825	-1	[M+Na]+	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	197.6590212
Trichocarpin|C10835	424.1602825	-1	[M+NH4]+	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	197.0001051
3,4,3'-Tri-O-methylellagic acid|C10836	345.0605174	-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	174.8759679
3,4,3'-Tri-O-methylellagic acid|C10836	327.0499174	-1	[M+H-H2O]+	LXEQIOGTMDLLEC-UHFFFAOYSA-N	C17H12O8	COC1=C(C2=C3C(=C1)C(=O)OC4=C3C(=CC(=C4OC)O)C(=O)O2)OC	Hydrolyzable tannins	171.6588828
3,4,3'-Tri-O-methylellagic acid|C10836	367.0425174	-1	[M+Na]+	LXEQIOGTMDLLEC-UHFFFAOYSA-N	C17H12O8	COC1=C(C2=C3C(=C1)C(=O)OC4=C3C(=CC(=C4OC)O)C(=O)O2)OC	Hydrolyzable tannins	178.708426
3,4,3'-Tri-O-methylellagic acid|C10836	362.0871174	-1	[M+NH4]+	LXEQIOGTMDLLEC-UHFFFAOYSA-N	C17H12O8	COC1=C(C2=C3C(=C1)C(=O)OC4=C3C(=CC(=C4OC)O)C(=O)O2)OC	Hydrolyzable tannins	177.8535469
Turgorin|C10837	412.0306367	-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	187.0534947
Turgorin|C10837	394.0200367	-1	[M+H-H2O]+	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	184.5008885
Turgorin|C10837	434.0126367	-1	[M+Na]+	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	190.0737823
Turgorin|C10837	429.0572367	-1	[M+NH4]+	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	189.4020854
Turricolol E|C10838	331.2267951	-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	186.6816113
Turricolol E|C10838	313.2161951	-1	[M+H-H2O]+	SNVNUOWZKGGIRP-ASKQTUSVSA-N	C21H30O3	CC(=CCC/C(=C/CC/C(=C/CC1=C(C=CC(=C1)O)O)/C)/CO)C	Sesquiterpenoids	183.6425269
Turricolol E|C10838	353.2087951	-1	[M+Na]+	SNVNUOWZKGGIRP-ASKQTUSVSA-N	C21H30O3	CC(=CCC/C(=C/CC/C(=C/CC1=C(C=CC(=C1)O)O)/C)/CO)C	Sesquiterpenoids	190.3033639
Turricolol E|C10838	348.2533951	-1	[M+NH4]+	SNVNUOWZKGGIRP-ASKQTUSVSA-N	C21H30O3	CC(=CCC/C(=C/CC/C(=C/CC1=C(C=CC(=C1)O)O)/C)/CO)C	Sesquiterpenoids	189.495353
Urushiol III|C10839	317.2475305	-1	[M+H]+	RMTXUPIIESNLPW-AOSYACOCSA-N	C21H32O2	CCC/C=C/C/C=C/CCCCCCCC1=C(C(=CC=C1)O)O	Catechols	186.4541169
Urushiol III|C10839	299.2369305	-1	[M+H-H2O]+	RMTXUPIIESNLPW-AOSYACOCSA-N	C21H32O2	CCC/C=C/C/C=C/CCCCCCCC1=C(C(=CC=C1)O)O	Catechols	183.4381158
Urushiol III|C10839	339.2295305	-1	[M+Na]+	RMTXUPIIESNLPW-AOSYACOCSA-N	C21H32O2	CCC/C=C/C/C=C/CCCCCCCC1=C(C(=CC=C1)O)O	Catechols	190.0479295
Urushiol III|C10839	334.2741305	-1	[M+NH4]+	RMTXUPIIESNLPW-AOSYACOCSA-N	C21H32O2	CCC/C=C/C/C=C/CCCCCCCC1=C(C(=CC=C1)O)O	Catechols	189.2461954
Zinniol|C10840	267.1591094	-1	[M+H]+	DUMQPTRUYCCSEZ-UHFFFAOYSA-N	C15H22O4	CC1=C(C=C(C(=C1OC)CO)CO)OCC=C(C)C	Benzyl alcohols	161.90236
Zinniol|C10840	249.1485094	-1	[M+H-H2O]+	DUMQPTRUYCCSEZ-UHFFFAOYSA-N	C15H22O4	CC1=C(C=C(C(=C1OC)CO)CO)OCC=C(C)C	Benzyl alcohols	158.4830421
Zinniol|C10840	289.1411094	-1	[M+Na]+	DUMQPTRUYCCSEZ-UHFFFAOYSA-N	C15H22O4	CC1=C(C=C(C(=C1OC)CO)CO)OCC=C(C)C	Benzyl alcohols	165.9859114
Zinniol|C10840	284.1857094	-1	[M+NH4]+	DUMQPTRUYCCSEZ-UHFFFAOYSA-N	C15H22O4	CC1=C(C=C(C(=C1OC)CO)CO)OCC=C(C)C	Benzyl alcohols	165.0740286
Anatoxin a|C10841	166.1226642	-1	[M+H]+	SGNXVBOIDPPRJJ-UHFFFAOYSA-N	C10H15NO	CC(=O)C1=CCCC2CCC1N2	Anatoxins	137.5832088
Anatoxin a|C10841	148.1120642	-1	[M+H-H2O]+	SGNXVBOIDPPRJJ-UHFFFAOYSA-N	C10H15NO	CC(=O)C1=CCCC2CCC1N2	Anatoxins	133.1528133
Anatoxin a|C10841	188.1046642	-1	[M+Na]+	SGNXVBOIDPPRJJ-UHFFFAOYSA-N	C10H15NO	CC(=O)C1=CCCC2CCC1N2	Anatoxins	142.9041502
Anatoxin a|C10841	183.1492642	-1	[M+NH4]+	SGNXVBOIDPPRJJ-UHFFFAOYSA-N	C10H15NO	CC(=O)C1=CCCC2CCC1N2	Anatoxins	141.7130276
Apoatropine|C10843	272.1645291	-1	[M+H]+	WPUIZWXOSDVQJU-UHFFFAOYSA-N	C17H21NO2	CN1C2CCC1CC(C2)OC(=O)C(=C)C3=CC=CC=C3	Tropane alkaloids	169.1187423
Apoatropine|C10843	254.1539291	-1	[M+H-H2O]+	WPUIZWXOSDVQJU-UHFFFAOYSA-N	C17H21NO2	CN1C2CCC1CC(C2)OC(=O)C(=C)C3=CC=CC=C3	Tropane alkaloids	165.6285538
Apoatropine|C10843	294.1465291	-1	[M+Na]+	WPUIZWXOSDVQJU-UHFFFAOYSA-N	C17H21NO2	CN1C2CCC1CC(C2)OC(=O)C(=C)C3=CC=CC=C3	Tropane alkaloids	173.2874501
Apoatropine|C10843	289.1911291	-1	[M+NH4]+	WPUIZWXOSDVQJU-UHFFFAOYSA-N	C17H21NO2	CN1C2CCC1CC(C2)OC(=O)C(=C)C3=CC=CC=C3	Tropane alkaloids	172.3565003
Apohyoscine|C10844	286.1437936	-1	[M+H]+	JJNVDCBKBUSUII-SVFSVNPNSA-N	C17H19NO3	CN1C2CC(CC1[C@@H]3[C@H]2O3)OC(=O)C(=C)C4=CC=CC=C4	Styrenes	172.184775
Apohyoscine|C10844	268.1331936	-1	[M+H-H2O]+	JJNVDCBKBUSUII-SVFSVNPNSA-N	C17H19NO3	CN1C2CC(CC1[C@@H]3[C@H]2O3)OC(=O)C(=C)C4=CC=CC=C4	Styrenes	168.8200978
Apohyoscine|C10844	308.1257936	-1	[M+Na]+	JJNVDCBKBUSUII-SVFSVNPNSA-N	C17H19NO3	CN1C2CC(CC1[C@@H]3[C@H]2O3)OC(=O)C(=C)C4=CC=CC=C4	Styrenes	176.1995604
Apohyoscine|C10844	303.1703936	-1	[M+NH4]+	JJNVDCBKBUSUII-SVFSVNPNSA-N	C17H19NO3	CN1C2CC(CC1[C@@H]3[C@H]2O3)OC(=O)C(=C)C4=CC=CC=C4	Styrenes	175.3033765
Belladonnine|C10845	543.3217582	-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	231.1304132
Belladonnine|C10845	525.3111582	-1	[M+H-H2O]+	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	229.9956584
Belladonnine|C10845	565.3037582	-1	[M+Na]+	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	232.4340759
Belladonnine|C10845	560.3483582	-1	[M+NH4]+	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	232.1479915
Bellendine|C10846	206.1175788	-1	[M+H]+	ODQUOOUDMCGJCX-UHFFFAOYSA-N	C12H15NO2	CC1=COC2=C(C1=O)C3CCC(C2)N3C	Cycloheptapyrans	146.1624659
Bellendine|C10846	188.1069788	-1	[M+H-H2O]+	ODQUOOUDMCGJCX-UHFFFAOYSA-N	C12H15NO2	CC1=COC2=C(C1=O)C3CCC(C2)N3C	Cycloheptapyrans	142.0019606
Bellendine|C10846	228.0995788	-1	[M+Na]+	ODQUOOUDMCGJCX-UHFFFAOYSA-N	C12H15NO2	CC1=COC2=C(C1=O)C3CCC(C2)N3C	Cycloheptapyrans	151.1518324
Bellendine|C10846	223.1441788	-1	[M+NH4]+	ODQUOOUDMCGJCX-UHFFFAOYSA-N	C12H15NO2	CC1=COC2=C(C1=O)C3CCC(C2)N3C	Cycloheptapyrans	150.0356567
Benzoylecgonine|C10847	290.1387082	-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	169.48408
Benzoylecgonine|C10847	272.1281082	-1	[M+H-H2O]+	GVGYEFKIHJTNQZ-CLRIEMFWSA-N	C16H19NO4	CN1C2CCC1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)O	Benzoic acid esters	166.2007084
Benzoylecgonine|C10847	312.1207082	-1	[M+Na]+	GVGYEFKIHJTNQZ-CLRIEMFWSA-N	C16H19NO4	CN1C2CCC1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)O	Benzoic acid esters	173.3992111
Benzoylecgonine|C10847	307.1653082	-1	[M+NH4]+	GVGYEFKIHJTNQZ-CLRIEMFWSA-N	C16H19NO4	CN1C2CCC1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)O	Benzoic acid esters	172.5255308
Tropacocaine|C10848	246.148879	-1	[M+H]+	XQJMXPAEFMWDOZ-UHFFFAOYSA-N	C15H19NO2	CN1C2CCC1CC(C2)OC(=O)C3=CC=CC=C3	Benzoic acid esters	161.3538939
Tropacocaine|C10848	228.138279	-1	[M+H-H2O]+	XQJMXPAEFMWDOZ-UHFFFAOYSA-N	C15H19NO2	CN1C2CCC1CC(C2)OC(=O)C3=CC=CC=C3	Benzoic acid esters	157.7001748
Tropacocaine|C10848	268.130879	-1	[M+Na]+	XQJMXPAEFMWDOZ-UHFFFAOYSA-N	C15H19NO2	CN1C2CCC1CC(C2)OC(=O)C3=CC=CC=C3	Benzoic acid esters	165.7226925
Tropacocaine|C10848	263.175479	-1	[M+NH4]+	XQJMXPAEFMWDOZ-UHFFFAOYSA-N	C15H19NO2	CN1C2CCC1CC(C2)OC(=O)C3=CC=CC=C3	Benzoic acid esters	164.7465936
Brugine|C10849	274.093021	-1	[M+H]+	BOJOZZSCQUTEBY-QUBJWBRDSA-N	C12H19NO2S2	CN1C2CCC1CC(C2)OC(=O)[C@@H]3CCSS3	Tropane alkaloids	165.0067262
Brugine|C10849	256.082421	-1	[M+H-H2O]+	BOJOZZSCQUTEBY-QUBJWBRDSA-N	C12H19NO2S2	CN1C2CCC1CC(C2)OC(=O)[C@@H]3CCSS3	Tropane alkaloids	161.7291157
Brugine|C10849	296.075021	-1	[M+Na]+	BOJOZZSCQUTEBY-QUBJWBRDSA-N	C12H19NO2S2	CN1C2CCC1CC(C2)OC(=O)[C@@H]3CCSS3	Tropane alkaloids	168.9160204
Brugine|C10849	291.119621	-1	[M+NH4]+	BOJOZZSCQUTEBY-QUBJWBRDSA-N	C12H19NO2S2	CN1C2CCC1CC(C2)OC(=O)[C@@H]3CCSS3	Tropane alkaloids	168.0435425
Calystegin A3|C10850	160.0968434	-1	[M+H]+	XOCBOVUINUHZJA-RKXXOXFUSA-N	C7H13NO3	C1CC2([C@@H]([C@@H](CC1N2)O)O)O	Tropane alkaloids	136.7949106
Calystegin A3|C10850	142.0862434	-1	[M+H-H2O]+	XOCBOVUINUHZJA-RKXXOXFUSA-N	C7H13NO3	C1CC2([C@@H]([C@@H](CC1N2)O)O)O	Tropane alkaloids	132.4344672
Calystegin A3|C10850	182.0788434	-1	[M+Na]+	XOCBOVUINUHZJA-RKXXOXFUSA-N	C7H13NO3	C1CC2([C@@H]([C@@H](CC1N2)O)O)O	Tropane alkaloids	142.030624
Calystegin A3|C10850	177.1234434	-1	[M+NH4]+	XOCBOVUINUHZJA-RKXXOXFUSA-N	C7H13NO3	C1CC2([C@@H]([C@@H](CC1N2)O)O)O	Tropane alkaloids	140.8586995
Calystegin B2|C10851	176.091758	-1	[M+H]+	FXFBVZOJVHCEDO-NMACYSKISA-N	C7H13NO4	C1CC2([C@@H]([C@@H]([C@H](C1N2)O)O)O)O	Tropane alkaloids	140.7999404
Calystegin B2|C10851	158.081158	-1	[M+H-H2O]+	FXFBVZOJVHCEDO-NMACYSKISA-N	C7H13NO4	C1CC2([C@@H]([C@@H]([C@H](C1N2)O)O)O)O	Tropane alkaloids	136.5991318
Calystegin B2|C10851	198.073758	-1	[M+Na]+	FXFBVZOJVHCEDO-NMACYSKISA-N	C7H13NO4	C1CC2([C@@H]([C@@H]([C@H](C1N2)O)O)O)O	Tropane alkaloids	145.8395206
Calystegin B2|C10851	193.118358	-1	[M+NH4]+	FXFBVZOJVHCEDO-NMACYSKISA-N	C7H13NO4	C1CC2([C@@H]([C@@H]([C@H](C1N2)O)O)O)O	Tropane alkaloids	144.7119306
Cinnamoylcocaine|C10852	330.1700084	-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	181.2738312
Cinnamoylcocaine|C10852	312.1594084	-1	[M+H-H2O]+	MQIXMJWNEKUAOZ-OSINBPNZSA-N	C19H23NO4	CN1C2CCC1[C@H]([C@H](C2)OC(=O)/C=C/C3=CC=CC=C3)C(=O)OC	Cinnamic acid esters	178.2302082
Cinnamoylcocaine|C10852	352.1520084	-1	[M+Na]+	MQIXMJWNEKUAOZ-OSINBPNZSA-N	C19H23NO4	CN1C2CCC1[C@H]([C@H](C2)OC(=O)/C=C/C3=CC=CC=C3)C(=O)OC	Cinnamic acid esters	184.8959356
Cinnamoylcocaine|C10852	347.1966084	-1	[M+NH4]+	MQIXMJWNEKUAOZ-OSINBPNZSA-N	C19H23NO4	CN1C2CCC1[C@H]([C@H](C2)OC(=O)/C=C/C3=CC=CC=C3)C(=O)OC	Cinnamic acid esters	184.0883439
Cochlearine|C10853	262.1437936	-1	[M+H]+	OJADCNKLFKWRHJ-UHFFFAOYSA-N	C15H19NO3	CN1C2CCC1CC(C2)OC(=O)C3=CC(=CC=C3)O	m-Hydroxybenzoic acid esters	164.334411
Cochlearine|C10853	244.1331936	-1	[M+H-H2O]+	OJADCNKLFKWRHJ-UHFFFAOYSA-N	C15H19NO3	CN1C2CCC1CC(C2)OC(=O)C3=CC(=CC=C3)O	m-Hydroxybenzoic acid esters	160.8176923
Cochlearine|C10853	284.1257936	-1	[M+Na]+	OJADCNKLFKWRHJ-UHFFFAOYSA-N	C15H19NO3	CN1C2CCC1CC(C2)OC(=O)C3=CC(=CC=C3)O	m-Hydroxybenzoic acid esters	168.5353035
Cochlearine|C10853	279.1703936	-1	[M+NH4]+	OJADCNKLFKWRHJ-UHFFFAOYSA-N	C15H19NO3	CN1C2CCC1CC(C2)OC(=O)C3=CC(=CC=C3)O	m-Hydroxybenzoic acid esters	167.5971186
Convolamine|C10854	306.1700084	-1	[M+H]+	AEFPCFUCFQBXDQ-UHFFFAOYSA-N	C17H23NO4	CN1C2CCC1CC(C2)OC(=O)C3=CC(=C(C=C3)OC)OC	P-methoxybenzoic acids and derivatives	176.2958688
Convolamine|C10854	288.1594084	-1	[M+H-H2O]+	AEFPCFUCFQBXDQ-UHFFFAOYSA-N	C17H23NO4	CN1C2CCC1CC(C2)OC(=O)C3=CC(=C(C=C3)OC)OC	P-methoxybenzoic acids and derivatives	173.1737848
Convolamine|C10854	328.1520084	-1	[M+Na]+	AEFPCFUCFQBXDQ-UHFFFAOYSA-N	C17H23NO4	CN1C2CCC1CC(C2)OC(=O)C3=CC(=C(C=C3)OC)OC	P-methoxybenzoic acids and derivatives	180.0145377
Convolamine|C10854	323.1966084	-1	[M+NH4]+	AEFPCFUCFQBXDQ-UHFFFAOYSA-N	C17H23NO4	CN1C2CCC1CC(C2)OC(=O)C3=CC(=C(C=C3)OC)OC	P-methoxybenzoic acids and derivatives	179.1851038
Convoline|C10855	308.1492729	-1	[M+H]+	QKXIPWXFQDIWOM-UHFFFAOYSA-N	C16H21NO5	COC1=C(C=C(C=C1)C(=O)OC2CC3CCC(C2)N3O)OC	P-methoxybenzoic acids and derivatives	174.6960837
Convoline|C10855	290.1386729	-1	[M+H-H2O]+	QKXIPWXFQDIWOM-UHFFFAOYSA-N	C16H21NO5	COC1=C(C=C(C=C1)C(=O)OC2CC3CCC(C2)N3O)OC	P-methoxybenzoic acids and derivatives	171.5758073
Convoline|C10855	330.1312729	-1	[M+Na]+	QKXIPWXFQDIWOM-UHFFFAOYSA-N	C16H21NO5	COC1=C(C=C(C=C1)C(=O)OC2CC3CCC(C2)N3O)OC	P-methoxybenzoic acids and derivatives	178.4118834
Convoline|C10855	325.1758729	-1	[M+NH4]+	QKXIPWXFQDIWOM-UHFFFAOYSA-N	C16H21NO5	COC1=C(C=C(C=C1)C(=O)OC2CC3CCC(C2)N3O)OC	P-methoxybenzoic acids and derivatives	177.5831599
Convolvine|C10856	292.1543583	-1	[M+H]+	HDLNHIIKSUHARQ-UHFFFAOYSA-N	C16H21NO4	COC1=C(C=C(C=C1)C(=O)OC2CC3CCC(C2)N3)OC	P-methoxybenzoic acids and derivatives	171.4159131
Convolvine|C10856	274.1437583	-1	[M+H-H2O]+	HDLNHIIKSUHARQ-UHFFFAOYSA-N	C16H21NO4	COC1=C(C=C(C=C1)C(=O)OC2CC3CCC(C2)N3)OC	P-methoxybenzoic acids and derivatives	168.1508533
Convolvine|C10856	314.1363583	-1	[M+Na]+	HDLNHIIKSUHARQ-UHFFFAOYSA-N	C16H21NO4	COC1=C(C=C(C=C1)C(=O)OC2CC3CCC(C2)N3)OC	P-methoxybenzoic acids and derivatives	175.3088267
Convolvine|C10856	309.1809583	-1	[M+NH4]+	HDLNHIIKSUHARQ-UHFFFAOYSA-N	C16H21NO4	COC1=C(C=C(C=C1)C(=O)OC2CC3CCC(C2)N3)OC	P-methoxybenzoic acids and derivatives	174.4401416
Darlingine|C10857	220.1332289	-1	[M+H]+	WBTZDCUVPGAROE-UHFFFAOYSA-N	C13H17NO2	CC1=C(OC2=C(C1=O)C3CCC(C2)N3C)C	Cycloheptapyrans	149.9857786
Darlingine|C10857	202.1226289	-1	[M+H-H2O]+	WBTZDCUVPGAROE-UHFFFAOYSA-N	C13H17NO2	CC1=C(OC2=C(C1=O)C3CCC(C2)N3C)C	Cycloheptapyrans	145.9693262
Darlingine|C10857	242.1152289	-1	[M+Na]+	WBTZDCUVPGAROE-UHFFFAOYSA-N	C13H17NO2	CC1=C(OC2=C(C1=O)C3CCC(C2)N3C)C	Cycloheptapyrans	154.798617
Darlingine|C10857	237.1598289	-1	[M+NH4]+	WBTZDCUVPGAROE-UHFFFAOYSA-N	C13H17NO2	CC1=C(OC2=C(C1=O)C3CCC(C2)N3C)C	Cycloheptapyrans	153.7223003
Ecgonine|C10858	186.1124935	-1	[M+H]+	PHMBVCPLDPDESM-RLXKETGRSA-N	C9H15NO3	CN1C2CCC1[C@H]([C@H](C2)O)C(=O)O	Tropane alkaloids	142.5605397
Ecgonine|C10858	168.1018935	-1	[M+H-H2O]+	PHMBVCPLDPDESM-RLXKETGRSA-N	C9H15NO3	CN1C2CCC1[C@H]([C@H](C2)O)C(=O)O	Tropane alkaloids	138.4486195
Ecgonine|C10858	208.0944935	-1	[M+Na]+	PHMBVCPLDPDESM-RLXKETGRSA-N	C9H15NO3	CN1C2CCC1[C@H]([C@H](C2)O)C(=O)O	Tropane alkaloids	147.491236
Ecgonine|C10858	203.1390935	-1	[M+NH4]+	PHMBVCPLDPDESM-RLXKETGRSA-N	C9H15NO3	CN1C2CCC1[C@H]([C@H](C2)O)C(=O)O	Tropane alkaloids	146.3882269
Knightinol|C10859	290.1750938	-1	[M+H]+	RNAIYSUVIULACI-ZPSGRKDYSA-N	C17H23NO3	CC(=O)O[C@@H]1CC2CCC([C@@H]1C(C3=CC=CC=C3)O)N2C	Tropane alkaloids	171.5800466
Knightinol|C10859	272.1644938	-1	[M+H-H2O]+	RNAIYSUVIULACI-ZPSGRKDYSA-N	C17H23NO3	CC(=O)O[C@@H]1CC2CCC([C@@H]1C(C3=CC=CC=C3)O)N2C	Tropane alkaloids	168.1698316
Knightinol|C10859	312.1570938	-1	[M+Na]+	RNAIYSUVIULACI-ZPSGRKDYSA-N	C17H23NO3	CC(=O)O[C@@H]1CC2CCC([C@@H]1C(C3=CC=CC=C3)O)N2C	Tropane alkaloids	175.6505556
Knightinol|C10859	307.2016938	-1	[M+NH4]+	RNAIYSUVIULACI-ZPSGRKDYSA-N	C17H23NO3	CC(=O)O[C@@H]1CC2CCC([C@@H]1C(C3=CC=CC=C3)O)N2C	Tropane alkaloids	174.7417964
Littorine|C10860	290.1750938	-1	[M+H]+	FNRXUEYLFZLOEZ-LGGPCSOHSA-N	C17H23NO3	CN1C2CCC1CC(C2)OC(=O)[C@@H](CC3=CC=CC=C3)O	Tropane alkaloids	173.5248648
Littorine|C10860	272.1644938	-1	[M+H-H2O]+	FNRXUEYLFZLOEZ-LGGPCSOHSA-N	C17H23NO3	CN1C2CCC1CC(C2)OC(=O)[C@@H](CC3=CC=CC=C3)O	Tropane alkaloids	170.2426789
Littorine|C10860	312.1570938	-1	[M+Na]+	FNRXUEYLFZLOEZ-LGGPCSOHSA-N	C17H23NO3	CN1C2CCC1CC(C2)OC(=O)[C@@H](CC3=CC=CC=C3)O	Tropane alkaloids	177.4389573
Littorine|C10860	307.2016938	-1	[M+NH4]+	FNRXUEYLFZLOEZ-LGGPCSOHSA-N	C17H23NO3	CN1C2CCC1CC(C2)OC(=O)[C@@H](CC3=CC=CC=C3)O	Tropane alkaloids	176.5654718
Meteloidine|C10861	256.1543583	-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	163.0605203
Meteloidine|C10861	238.1437583	-1	[M+H-H2O]+	YZFJTFVPCWEPND-JHOCIBHQSA-N	C13H21NO4	C/C=C(\C)/C(=O)OC1CC2[C@@H]([C@@H](C(C1)N2C)O)O	Tropane alkaloids	159.7706185
Meteloidine|C10861	278.1363583	-1	[M+Na]+	YZFJTFVPCWEPND-JHOCIBHQSA-N	C13H21NO4	C/C=C(\C)/C(=O)OC1CC2[C@@H]([C@@H](C(C1)N2C)O)O	Tropane alkaloids	166.9852374
Meteloidine|C10861	273.1809583	-1	[M+NH4]+	YZFJTFVPCWEPND-JHOCIBHQSA-N	C13H21NO4	C/C=C(\C)/C(=O)OC1CC2[C@@H]([C@@H](C(C1)N2C)O)O	Tropane alkaloids	166.1092438
Norhyoscyamine|C10862	276.1594437	-1	[M+H]+	ATKYNAZQGVYHIB-MLGYPOCJSA-N	C16H21NO3	C1CC2CC(CC1N2)OC(=O)[C@H](CO)C3=CC=CC=C3	Tropane alkaloids	166.8332782
Norhyoscyamine|C10862	258.1488437	-1	[M+H-H2O]+	ATKYNAZQGVYHIB-MLGYPOCJSA-N	C16H21NO3	C1CC2CC(CC1N2)OC(=O)[C@H](CO)C3=CC=CC=C3	Tropane alkaloids	163.4333193
Norhyoscyamine|C10862	298.1414437	-1	[M+Na]+	ATKYNAZQGVYHIB-MLGYPOCJSA-N	C16H21NO3	C1CC2CC(CC1N2)OC(=O)[C@H](CO)C3=CC=CC=C3	Tropane alkaloids	170.891312
Norhyoscyamine|C10862	293.1860437	-1	[M+NH4]+	ATKYNAZQGVYHIB-MLGYPOCJSA-N	C16H21NO3	C1CC2CC(CC1N2)OC(=O)[C@H](CO)C3=CC=CC=C3	Tropane alkaloids	169.9853623
Phyllalbine|C10863	292.1543583	-1	[M+H]+	OZKTVDIYALBSMA-UHFFFAOYSA-N	C16H21NO4	CN1C2CCC1CC(C2)OC(=O)C3=CC(=C(C=C3)O)OC	M-methoxybenzoic acids and derivatives	171.7406314
Phyllalbine|C10863	274.1437583	-1	[M+H-H2O]+	OZKTVDIYALBSMA-UHFFFAOYSA-N	C16H21NO4	CN1C2CCC1CC(C2)OC(=O)C3=CC(=C(C=C3)O)OC	M-methoxybenzoic acids and derivatives	168.4856266
Phyllalbine|C10863	314.1363583	-1	[M+Na]+	OZKTVDIYALBSMA-UHFFFAOYSA-N	C16H21NO4	CN1C2CCC1CC(C2)OC(=O)C3=CC(=C(C=C3)O)OC	M-methoxybenzoic acids and derivatives	175.6213926
Phyllalbine|C10863	309.1809583	-1	[M+NH4]+	OZKTVDIYALBSMA-UHFFFAOYSA-N	C16H21NO4	CN1C2CCC1CC(C2)OC(=O)C3=CC(=C(C=C3)O)OC	M-methoxybenzoic acids and derivatives	174.7554353
Physoperuvine|C10864	142.1226642	-1	[M+H]+	BKWVNPXVPQOROM-UHFFFAOYSA-N	C8H15NO	CN1C2CCCC1(CC2)O	Tropane alkaloids	132.6935614
Physoperuvine|C10864	124.1120642	-1	[M+H-H2O]+	BKWVNPXVPQOROM-UHFFFAOYSA-N	C8H15NO	CN1C2CCCC1(CC2)O	Tropane alkaloids	128.1662726
Physoperuvine|C10864	164.1046642	-1	[M+Na]+	BKWVNPXVPQOROM-UHFFFAOYSA-N	C8H15NO	CN1C2CCCC1(CC2)O	Tropane alkaloids	138.134676
Physoperuvine|C10864	159.1492642	-1	[M+NH4]+	BKWVNPXVPQOROM-UHFFFAOYSA-N	C8H15NO	CN1C2CCCC1(CC2)O	Tropane alkaloids	136.9162829
Pseudopelletierine|C10865	154.1226642	-1	[M+H]+	RHWSKVCZXBAWLZ-UHFFFAOYSA-N	C9H15NO	CN1C2CCCC1CC(=O)C2	Piperidinones	135.9010429
Pseudopelletierine|C10865	136.1120642	-1	[M+H-H2O]+	RHWSKVCZXBAWLZ-UHFFFAOYSA-N	C9H15NO	CN1C2CCCC1CC(=O)C2	Piperidinones	131.446436
Pseudopelletierine|C10865	176.1046642	-1	[M+Na]+	RHWSKVCZXBAWLZ-UHFFFAOYSA-N	C9H15NO	CN1C2CCCC1CC(=O)C2	Piperidinones	141.2524655
Pseudopelletierine|C10865	171.1492642	-1	[M+NH4]+	RHWSKVCZXBAWLZ-UHFFFAOYSA-N	C9H15NO	CN1C2CCCC1CC(=O)C2	Piperidinones	140.0543836
Scopoline|C10866	156.1019288	-1	[M+H]+	MEGPURSNXMUDAE-IKTQEEBSSA-N	C8H13NO2	CN1C2CC3CC1C([C@H]2O)O3	1,4-oxazepines	137.1169447
Scopoline|C10866	138.0913288	-1	[M+H-H2O]+	MEGPURSNXMUDAE-IKTQEEBSSA-N	C8H13NO2	CN1C2CC3CC1C([C@H]2O)O3	1,4-oxazepines	132.7312988
Scopoline|C10866	178.0839288	-1	[M+Na]+	MEGPURSNXMUDAE-IKTQEEBSSA-N	C8H13NO2	CN1C2CC3CC1C([C@H]2O)O3	1,4-oxazepines	142.3838321
Scopoline|C10866	173.1285288	-1	[M+NH4]+	MEGPURSNXMUDAE-IKTQEEBSSA-N	C8H13NO2	CN1C2CC3CC1C([C@H]2O)O3	1,4-oxazepines	141.204841
Strobamine|C10867	270.148879	-1	[M+H]+	SMCUGCCLJBVSAQ-PIMMBPRGSA-N	C17H19NO2	CN1C2CCC1C3=C(C2)O[C@@H](CC3=O)C4=CC=CC=C4	Dihydropyranones	167.4933723
Strobamine|C10867	252.138279	-1	[M+H-H2O]+	SMCUGCCLJBVSAQ-PIMMBPRGSA-N	C17H19NO2	CN1C2CCC1C3=C(C2)O[C@@H](CC3=O)C4=CC=CC=C4	Dihydropyranones	163.8256593
Strobamine|C10867	292.130879	-1	[M+Na]+	SMCUGCCLJBVSAQ-PIMMBPRGSA-N	C17H19NO2	CN1C2CCC1C3=C(C2)O[C@@H](CC3=O)C4=CC=CC=C4	Dihydropyranones	171.8789048
Strobamine|C10867	287.175479	-1	[M+NH4]+	SMCUGCCLJBVSAQ-PIMMBPRGSA-N	C17H19NO2	CN1C2CCC1C3=C(C2)O[C@@H](CC3=O)C4=CC=CC=C4	Dihydropyranones	170.8990649
Tigloidine|C10868	224.1645291	-1	[M+H]+	UVHGSMZRSVGWDJ-RUDMXATFSA-N	C13H21NO2	C/C=C(\C)/C(=O)OC1CC2CCC(C1)N2C	Tropane alkaloids	156.391342
Tigloidine|C10868	206.1539291	-1	[M+H-H2O]+	UVHGSMZRSVGWDJ-RUDMXATFSA-N	C13H21NO2	C/C=C(\C)/C(=O)OC1CC2CCC(C1)N2C	Tropane alkaloids	152.834013
Tigloidine|C10868	246.1465291	-1	[M+Na]+	UVHGSMZRSVGWDJ-RUDMXATFSA-N	C13H21NO2	C/C=C(\C)/C(=O)OC1CC2CCC(C1)N2C	Tropane alkaloids	160.6439782
Tigloidine|C10868	241.1911291	-1	[M+NH4]+	UVHGSMZRSVGWDJ-RUDMXATFSA-N	C13H21NO2	C/C=C(\C)/C(=O)OC1CC2CCC(C1)N2C	Tropane alkaloids	159.6939232
Valeroidine|C10869	242.1750938	-1	[M+H]+	APLLVFVOTXZBFO-RUJICJSRSA-N	C13H23NO3	CC(C)CC(=O)O[C@@H]1CC2C[C@H](C(C1)N2C)O	Tropane alkaloids	160.327401
Valeroidine|C10869	224.1644938	-1	[M+H-H2O]+	APLLVFVOTXZBFO-RUJICJSRSA-N	C13H23NO3	CC(C)CC(=O)O[C@@H]1CC2C[C@H](C(C1)N2C)O	Tropane alkaloids	157.0028398
Valeroidine|C10869	264.1570938	-1	[M+Na]+	APLLVFVOTXZBFO-RUJICJSRSA-N	C13H23NO3	CC(C)CC(=O)O[C@@H]1CC2C[C@H](C(C1)N2C)O	Tropane alkaloids	164.2952808
Valeroidine|C10869	259.2016938	-1	[M+NH4]+	APLLVFVOTXZBFO-RUJICJSRSA-N	C13H23NO3	CC(C)CC(=O)O[C@@H]1CC2C[C@H](C(C1)N2C)O	Tropane alkaloids	163.4094761
Phyllanthostatin A|C10870	587.1759413	-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	231.4683052
Phyllanthostatin A|C10870	569.1653413	-1	[M+H-H2O]+	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	230.0510875
Phyllanthostatin A|C10870	609.1579413	-1	[M+Na]+	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	233.1105335
Phyllanthostatin A|C10870	604.2025413	-1	[M+NH4]+	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	232.7487212
Picropodophyllin|C10871	415.1387678	-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	195.9713098
Picropodophyllin|C10871	397.1281678	-1	[M+H-H2O]+	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	193.3203081
Picropodophyllin|C10871	437.1207678	-1	[M+Na]+	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	199.1137542
Picropodophyllin|C10871	432.1653678	-1	[M+NH4]+	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	198.4143227
Plicatic acid|C10873	423.1285971	-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	195.5492896
Plicatic acid|C10873	405.1179971	-1	[M+H-H2O]+	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	193.0287043
Plicatic acid|C10873	445.1105971	-1	[M+Na]+	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	198.5322253
Plicatic acid|C10873	440.1551971	-1	[M+NH4]+	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	197.8687809
Podophyllotoxone|C10875	413.1231178	-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	194.7438301
Podophyllotoxone|C10875	395.1125178	-1	[M+H-H2O]+	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	192.042982
Podophyllotoxone|C10875	435.1051178	-1	[M+Na]+	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	197.9469541
Podophyllotoxone|C10875	430.1497178	-1	[M+NH4]+	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	197.2338599
Podorhizol beta-D-glucoside|C10876	579.2072414	-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	230.9665757
Podorhizol beta-D-glucoside|C10876	561.1966414	-1	[M+H-H2O]+	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	229.430774
Podorhizol beta-D-glucoside|C10876	601.1892414	-1	[M+Na]+	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	232.7533571
Podorhizol beta-D-glucoside|C10876	596.2338414	-1	[M+NH4]+	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	232.3589781
Prostalidin A|C10877	395.0761675	-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	189.2275194
Prostalidin A|C10877	377.0655675	-1	[M+H-H2O]+	SPDGJRPFXFRCMO-UHFFFAOYSA-N	C21H14O8	COC1=C2C(=CC3=C(C4=C(C=C31)C(=O)OC4)C5=CC6=C(C=C5O)OCO6)OCO2	Arylnaphthalene lignans	186.3106259
Prostalidin A|C10877	417.0581675	-1	[M+Na]+	SPDGJRPFXFRCMO-UHFFFAOYSA-N	C21H14O8	COC1=C2C(=CC3=C(C4=C(C=C31)C(=O)OC4)C5=CC6=C(C=C5O)OCO6)OCO2	Arylnaphthalene lignans	192.6935582
Prostalidin A|C10877	412.1027675	-1	[M+NH4]+	SPDGJRPFXFRCMO-UHFFFAOYSA-N	C21H14O8	COC1=C2C(=CC3=C(C4=C(C=C31)C(=O)OC4)C5=CC6=C(C=C5O)OCO6)OCO2	Arylnaphthalene lignans	191.9212747
Randainol|C10878	283.1328946	-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	168.3491145
Randainol|C10878	265.1222946	-1	[M+H-H2O]+	OUJJWPMPNAGHRR-HWKANZROSA-N	C18H18O3	C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)/C=C/CO)O	Biphenyls and derivatives	164.6802522
Randainol|C10878	305.1148946	-1	[M+Na]+	OUJJWPMPNAGHRR-HWKANZROSA-N	C18H18O3	C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)/C=C/CO)O	Biphenyls and derivatives	172.7351909
Randainol|C10878	300.1594946	-1	[M+NH4]+	OUJJWPMPNAGHRR-HWKANZROSA-N	C18H18O3	C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)/C=C/CO)O	Biphenyls and derivatives	171.7553097
Saucernetin|C10879	373.2009742	-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	193.1610616
Saucernetin|C10879	355.1903742	-1	[M+H-H2O]+	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	190.1768422
Saucernetin|C10879	395.1829742	-1	[M+Na]+	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	196.712589
Saucernetin|C10879	390.2275742	-1	[M+NH4]+	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	195.9207179
Savinin|C10880	353.1019884	-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	184.3472544
Savinin|C10880	335.0913884	-1	[M+H-H2O]+	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	181.0826778
Savinin|C10880	375.0839884	-1	[M+Na]+	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	188.2383133
Savinin|C10880	370.1285884	-1	[M+NH4]+	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	187.3701631
Schisantherin A|C10881	537.2119329	-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	225.327171
Schisantherin A|C10881	519.2013329	-1	[M+H-H2O]+	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	223.5666768
Schisantherin A|C10881	559.1939329	-1	[M+Na]+	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	227.3894463
Schisantherin A|C10881	554.2385329	-1	[M+NH4]+	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	226.9328494
Sesamin|C10882	355.1176384	-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	185.7868674
Sesamin|C10882	337.1070384	-1	[M+H-H2O]+	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	182.6060554
Sesamin|C10882	377.0996384	-1	[M+Na]+	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	189.5762209
Sesamin|C10882	372.1442384	-1	[M+NH4]+	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	188.7309455
Sesamolinol|C10883	373.1282031	-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	188.0510207
Sesamolinol|C10883	355.1176031	-1	[M+H-H2O]+	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	185.1302421
Sesamolinol|C10883	395.1102031	-1	[M+Na]+	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	191.5222671
Sesamolinol|C10883	390.1548031	-1	[M+NH4]+	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	190.7487666
Sesartemin|C10884	431.170068	-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	202.6206242
Sesartemin|C10884	413.159468	-1	[M+H-H2O]+	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	200.0146745
Sesartemin|C10884	453.152068	-1	[M+Na]+	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	205.7091281
Sesartemin|C10884	448.196668	-1	[M+NH4]+	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	205.021754
Simplexoside|C10885	519.186112	-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	220.9453898
Simplexoside|C10885	501.175512	-1	[M+H-H2O]+	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	219.1492707
Simplexoside|C10885	541.168112	-1	[M+Na]+	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	223.0476954
Simplexoside|C10885	536.212712	-1	[M+NH4]+	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	222.5824072
Steganacin|C10886	457.1493325	-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	204.2013715
Steganacin|C10886	439.1387325	-1	[M+H-H2O]+	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	201.9204776
Steganacin|C10886	479.1313325	-1	[M+Na]+	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	206.8934196
Steganacin|C10886	474.1759325	-1	[M+NH4]+	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	206.2953839
Styraxin|C10887	371.1125531	-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	188.6495181
Styraxin|C10887	353.1019531	-1	[M+H-H2O]+	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	185.5661938
Styraxin|C10887	393.0945531	-1	[M+Na]+	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	192.3190627
Styraxin|C10887	388.1391531	-1	[M+NH4]+	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	191.5008717
Surinamensin|C10888	389.1958888	-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	198.1129231
Surinamensin|C10888	371.1852888	-1	[M+H-H2O]+	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	195.4301034
Surinamensin|C10888	411.1778888	-1	[M+Na]+	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	201.2962311
Surinamensin|C10888	406.2224888	-1	[M+NH4]+	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	200.5873953
(+)-Syringaresinol|C10889	419.170068	-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	199.9759452
(+)-Syringaresinol|C10889	401.159468	-1	[M+H-H2O]+	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	197.2898348
(+)-Syringaresinol|C10889	441.152068	-1	[M+Na]+	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	203.1617903
(+)-Syringaresinol|C10889	436.196668	-1	[M+NH4]+	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	202.4525225
(+)-Syringaresinol O-beta-D-glucoside|C10890	581.2228915	-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	232.5206475
(+)-Syringaresinol O-beta-D-glucoside|C10890	563.2122915	-1	[M+H-H2O]+	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	231.0937034
(+)-Syringaresinol O-beta-D-glucoside|C10890	603.2048915	-1	[M+Na]+	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	234.1758118
(+)-Syringaresinol O-beta-D-glucoside|C10890	598.2494915	-1	[M+NH4]+	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	233.8109818
Trachelogenin|C10891	389.1595033	-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	193.5125633
Trachelogenin|C10891	371.1489033	-1	[M+H-H2O]+	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	190.5898075
Trachelogenin|C10891	411.1415033	-1	[M+Na]+	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	196.9870819
Trachelogenin|C10891	406.1861033	-1	[M+NH4]+	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	196.2127598
Schizandrin C|C10893	385.1645887	-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	189.0956354
Schizandrin C|C10893	367.1539887	-1	[M+H-H2O]+	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	186.2513079
Schizandrin C|C10893	407.1465887	-1	[M+Na]+	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	192.4755511
Schizandrin C|C10893	402.1911887	-1	[M+NH4]+	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	191.7224468
Yangambin|C10894	447.2013682	-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	207.4571479
Yangambin|C10894	429.1907682	-1	[M+H-H2O]+	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	205.0135657
Yangambin|C10894	469.1833682	-1	[M+Na]+	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	210.3488095
Yangambin|C10894	464.2279682	-1	[M+NH4]+	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	209.7056778
Azafenidin|C10895	338.0457821	-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	171.3055147
Azafenidin|C10895	320.0351821	-1	[M+H-H2O]+	XOEMATDHVZOBSG-UHFFFAOYSA-N	C15H13Cl2N3O2	C#CCOC1=C(C=C(C(=C1)N2C(=O)N3CCCCC3=N2)Cl)Cl	Phenyl-1,2,4-triazoles	168.2469292
Azafenidin|C10895	360.0277821	-1	[M+Na]+	XOEMATDHVZOBSG-UHFFFAOYSA-N	C15H13Cl2N3O2	C#CCOC1=C(C=C(C(=C1)N2C(=O)N3CCCCC3=N2)Cl)Cl	Phenyl-1,2,4-triazoles	174.9449575
Azafenidin|C10895	355.0723821	-1	[M+NH4]+	XOEMATDHVZOBSG-UHFFFAOYSA-N	C15H13Cl2N3O2	C#CCOC1=C(C=C(C(=C1)N2C(=O)N3CCCCC3=N2)Cl)Cl	Phenyl-1,2,4-triazoles	174.1335458
Benomyl|C10896	291.1451906	-1	[M+H]+	RIOXQFHNBCKOKP-UHFFFAOYSA-N	C14H18N4O3	CCCCNC(=O)N1C2=CC=CC=C2N=C1NC(=O)OC	2-benzimidazolylcarbamic acid esters	167.4885557
Benomyl|C10896	273.1345906	-1	[M+H-H2O]+	RIOXQFHNBCKOKP-UHFFFAOYSA-N	C14H18N4O3	CCCCNC(=O)N1C2=CC=CC=C2N=C1NC(=O)OC	2-benzimidazolylcarbamic acid esters	164.307162
Benomyl|C10896	313.1271906	-1	[M+Na]+	RIOXQFHNBCKOKP-UHFFFAOYSA-N	C14H18N4O3	CCCCNC(=O)N1C2=CC=CC=C2N=C1NC(=O)OC	2-benzimidazolylcarbamic acid esters	171.2798258
Benomyl|C10896	308.1717906	-1	[M+NH4]+	RIOXQFHNBCKOKP-UHFFFAOYSA-N	C14H18N4O3	CCCCNC(=O)N1C2=CC=CC=C2N=C1NC(=O)OC	2-benzimidazolylcarbamic acid esters	170.4340074
Carbendazim|C10897	192.0767766	-1	[M+H]+	TWFZGCMQGLPBSX-UHFFFAOYSA-N	C9H9N3O2	COC(=O)NC1=NC2=CC=CC=C2N1	2-benzimidazolylcarbamic acid esters	141.5705334
Carbendazim|C10897	174.0661766	-1	[M+H-H2O]+	TWFZGCMQGLPBSX-UHFFFAOYSA-N	C9H9N3O2	COC(=O)NC1=NC2=CC=CC=C2N1	2-benzimidazolylcarbamic acid esters	137.3673762
Carbendazim|C10897	214.0587766	-1	[M+Na]+	TWFZGCMQGLPBSX-UHFFFAOYSA-N	C9H9N3O2	COC(=O)NC1=NC2=CC=CC=C2N1	2-benzimidazolylcarbamic acid esters	146.6121311
Carbendazim|C10897	209.1033766	-1	[M+NH4]+	TWFZGCMQGLPBSX-UHFFFAOYSA-N	C9H9N3O2	COC(=O)NC1=NC2=CC=CC=C2N1	2-benzimidazolylcarbamic acid esters	145.4841666
2-Benzimidazolylguanidine|C10898	176.0930954	-1	[M+H]+	JJWCTKUQWXYIIU-UHFFFAOYSA-N	C8H9N5	C1=CC=C2C(=C1)NC(=N2)N=C(N)N	Benzimidazoles	138.7545396
2-Benzimidazolylguanidine|C10898	158.0824954	-1	[M+H-H2O]+	JJWCTKUQWXYIIU-UHFFFAOYSA-N	C8H9N5	C1=CC=C2C(=C1)NC(=N2)N=C(N)N	Benzimidazoles	134.4176049
2-Benzimidazolylguanidine|C10898	198.0750954	-1	[M+Na]+	JJWCTKUQWXYIIU-UHFFFAOYSA-N	C8H9N5	C1=CC=C2C(=C1)NC(=N2)N=C(N)N	Benzimidazoles	143.9604103
2-Benzimidazolylguanidine|C10898	193.1196954	-1	[M+NH4]+	JJWCTKUQWXYIIU-UHFFFAOYSA-N	C8H9N5	C1=CC=C2C(=C1)NC(=N2)N=C(N)N	Benzimidazoles	142.7953219
Allophanic acid methyl ester|C10899	119.0451421	-1	[M+H]+	ICYIIEFSHYSYRV-UHFFFAOYSA-N	C3H6N2O3	COC(=O)NC(=O)N	Methylcarbamates	130.738847
Allophanic acid methyl ester|C10899	101.0345421	-1	[M+H-H2O]+	ICYIIEFSHYSYRV-UHFFFAOYSA-N	C3H6N2O3	COC(=O)NC(=O)N	Methylcarbamates	126.6758128
Allophanic acid methyl ester|C10899	141.0271421	-1	[M+Na]+	ICYIIEFSHYSYRV-UHFFFAOYSA-N	C3H6N2O3	COC(=O)NC(=O)N	Methylcarbamates	135.6178525
Allophanic acid methyl ester|C10899	136.0717421	-1	[M+NH4]+	ICYIIEFSHYSYRV-UHFFFAOYSA-N	C3H6N2O3	COC(=O)NC(=O)N	Methylcarbamates	134.5257352
Methyl oxalate|C10900	119.0339087	-1	[M+H]+	LOMVENUNSWAXEN-UHFFFAOYSA-N	C4H6O4	COC(=O)C(=O)OC	Dicarboxylic acids and derivatives	129.770318
Methyl oxalate|C10900	101.0233087	-1	[M+H-H2O]+	LOMVENUNSWAXEN-UHFFFAOYSA-N	C4H6O4	COC(=O)C(=O)OC	Dicarboxylic acids and derivatives	125.6216746
Methyl oxalate|C10900	141.0159087	-1	[M+Na]+	LOMVENUNSWAXEN-UHFFFAOYSA-N	C4H6O4	COC(=O)C(=O)OC	Dicarboxylic acids and derivatives	134.7536319
Methyl oxalate|C10900	136.0605087	-1	[M+NH4]+	LOMVENUNSWAXEN-UHFFFAOYSA-N	C4H6O4	COC(=O)C(=O)OC	Dicarboxylic acids and derivatives	133.638019
2-Aminobenzimidazole|C10901	134.0712973	-1	[M+H]+	JWYUFVNJZUSCSM-UHFFFAOYSA-N	C7H7N3	C1=CC=C2C(=C1)NC(=N2)N	Benzimidazoles	128.5718009
2-Aminobenzimidazole|C10901	116.0606973	-1	[M+H-H2O]+	JWYUFVNJZUSCSM-UHFFFAOYSA-N	C7H7N3	C1=CC=C2C(=C1)NC(=N2)N	Benzimidazoles	123.7497467
2-Aminobenzimidazole|C10901	156.0532973	-1	[M+Na]+	JWYUFVNJZUSCSM-UHFFFAOYSA-N	C7H7N3	C1=CC=C2C(=C1)NC(=N2)N	Benzimidazoles	134.3734929
2-Aminobenzimidazole|C10901	151.0978973	-1	[M+NH4]+	JWYUFVNJZUSCSM-UHFFFAOYSA-N	C7H7N3	C1=CC=C2C(=C1)NC(=N2)N	Benzimidazoles	133.0737432
Methyl 5-hydroxy-2-benzimidazole carbamate|C10902	208.0716912	-1	[M+H]+	UINGPWWYGSJYAY-UHFFFAOYSA-N	C9H9N3O3	COC(=O)NC1=NC2=C(N1)C=C(C=C2)O	Benzimidazoles	145.222306
Methyl 5-hydroxy-2-benzimidazole carbamate|C10902	190.0610912	-1	[M+H-H2O]+	UINGPWWYGSJYAY-UHFFFAOYSA-N	C9H9N3O3	COC(=O)NC1=NC2=C(N1)C=C(C=C2)O	Benzimidazoles	141.1833673
Methyl 5-hydroxy-2-benzimidazole carbamate|C10902	230.0536912	-1	[M+Na]+	UINGPWWYGSJYAY-UHFFFAOYSA-N	C9H9N3O3	COC(=O)NC1=NC2=C(N1)C=C(C=C2)O	Benzimidazoles	150.0625243
Methyl 5-hydroxy-2-benzimidazole carbamate|C10902	225.0982912	-1	[M+NH4]+	UINGPWWYGSJYAY-UHFFFAOYSA-N	C9H9N3O3	COC(=O)NC1=NC2=C(N1)C=C(C=C2)O	Benzimidazoles	148.9800434
Cinmethylin|C10903	275.2005803	-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	167.8041043
Cinmethylin|C10903	257.1899803	-1	[M+H-H2O]+	QMTNOLKHSWIQBE-FGTMMUONSA-N	C18H26O2	CC1=CC=CC=C1CO[C@@H]2C[C@]3(CC[C@@]2(O3)C)C(C)C	Bicyclic monoterpenoids	164.3522579
Cinmethylin|C10903	297.1825803	-1	[M+Na]+	QMTNOLKHSWIQBE-FGTMMUONSA-N	C18H26O2	CC1=CC=CC=C1CO[C@@H]2C[C@]3(CC[C@@]2(O3)C)C(C)C	Bicyclic monoterpenoids	171.9281534
Cinmethylin|C10903	292.2271803	-1	[M+NH4]+	QMTNOLKHSWIQBE-FGTMMUONSA-N	C18H26O2	CC1=CC=CC=C1CO[C@@H]2C[C@]3(CC[C@@]2(O3)C)C(C)C	Bicyclic monoterpenoids	171.0070644
Cloransulam-methyl|C10907	430.0382955	-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	190.8987809
Cloransulam-methyl|C10907	412.0276955	-1	[M+H-H2O]+	BIKACRYIQSLICJ-UHFFFAOYSA-N	C15H13ClFN5O5S	CCOC1=NC(=CC2=NC(=NN21)S(=O)(=O)NC3=C(C=CC=C3Cl)C(=O)OC)F	Benzoic acid esters	188.393315
Cloransulam-methyl|C10907	452.0202955	-1	[M+Na]+	BIKACRYIQSLICJ-UHFFFAOYSA-N	C15H13ClFN5O5S	CCOC1=NC(=CC2=NC(=NN21)S(=O)(=O)NC3=C(C=CC=C3Cl)C(=O)OC)F	Benzoic acid esters	193.8617576
Cloransulam-methyl|C10907	447.0648955	-1	[M+NH4]+	BIKACRYIQSLICJ-UHFFFAOYSA-N	C15H13ClFN5O5S	CCOC1=NC(=CC2=NC(=NN21)S(=O)(=O)NC3=C(C=CC=C3Cl)C(=O)OC)F	Benzoic acid esters	193.2029564
Fluthiacet-methyl|C10908	404.0300394	-1	[M+H]+	ZCNQYNHDVRPZIH-UHFFFAOYSA-N	C15H15ClFN3O3S2	COC(=O)CSC1=C(C=C(C(=C1)N=C2N3CCCCN3C(=O)S2)F)Cl	Aryl thioethers	181.7190029
Fluthiacet-methyl|C10908	386.0194394	-1	[M+H-H2O]+	ZCNQYNHDVRPZIH-UHFFFAOYSA-N	C15H15ClFN3O3S2	COC(=O)CSC1=C(C=C(C(=C1)N=C2N3CCCCN3C(=O)S2)F)Cl	Aryl thioethers	179.3085083
Fluthiacet-methyl|C10908	426.0120394	-1	[M+Na]+	ZCNQYNHDVRPZIH-UHFFFAOYSA-N	C15H15ClFN3O3S2	COC(=O)CSC1=C(C=C(C(=C1)N=C2N3CCCCN3C(=O)S2)F)Cl	Aryl thioethers	184.56796
Fluthiacet-methyl|C10908	421.0566394	-1	[M+NH4]+	ZCNQYNHDVRPZIH-UHFFFAOYSA-N	C15H15ClFN3O3S2	COC(=O)CSC1=C(C=C(C(=C1)N=C2N3CCCCN3C(=O)S2)F)Cl	Aryl thioethers	183.9346807
Methabenzthiazuron|C10909	222.0695831	-1	[M+H]+	RRVIAQKBTUQODI-UHFFFAOYSA-N	C10H11N3OS	CNC(=O)N(C)C1=NC2=CC=CC=C2S1	Benzothiazoles	147.3348142
Methabenzthiazuron|C10909	204.0589831	-1	[M+H-H2O]+	RRVIAQKBTUQODI-UHFFFAOYSA-N	C10H11N3OS	CNC(=O)N(C)C1=NC2=CC=CC=C2S1	Benzothiazoles	143.4550987
Methabenzthiazuron|C10909	244.0515831	-1	[M+Na]+	RRVIAQKBTUQODI-UHFFFAOYSA-N	C10H11N3OS	CNC(=O)N(C)C1=NC2=CC=CC=C2S1	Benzothiazoles	151.9802085
Methabenzthiazuron|C10909	239.0961831	-1	[M+NH4]+	RRVIAQKBTUQODI-UHFFFAOYSA-N	C10H11N3OS	CNC(=O)N(C)C1=NC2=CC=CC=C2S1	Benzothiazoles	150.9416896
2-Methylthiobenzothiazole|C10910	182.0092913	-1	[M+H]+	UTBVIMLZIRIFFR-UHFFFAOYSA-N	C8H7NS2	CSC1=NC2=CC=CC=C2S1	Benzothiazoles	134.0627932
2-Methylthiobenzothiazole|C10910	163.9986913	-1	[M+H-H2O]+	UTBVIMLZIRIFFR-UHFFFAOYSA-N	C8H7NS2	CSC1=NC2=CC=CC=C2S1	Benzothiazoles	129.7253554
2-Methylthiobenzothiazole|C10910	203.9912913	-1	[M+Na]+	UTBVIMLZIRIFFR-UHFFFAOYSA-N	C8H7NS2	CSC1=NC2=CC=CC=C2S1	Benzothiazoles	139.2694946
2-Methylthiobenzothiazole|C10910	199.0358913	-1	[M+NH4]+	UTBVIMLZIRIFFR-UHFFFAOYSA-N	C8H7NS2	CSC1=NC2=CC=CC=C2S1	Benzothiazoles	138.1041977
Bromacil|C10911	261.0233399	-1	[M+H]+	CTSLUCNDVMMDHG-UHFFFAOYSA-N	C9H13BrN2O2	CCC(C)N1C(=O)C(=C(NC1=O)C)Br	Halopyrimidines	153.3633483
Bromacil|C10911	243.0127399	-1	[M+H-H2O]+	CTSLUCNDVMMDHG-UHFFFAOYSA-N	C9H13BrN2O2	CCC(C)N1C(=O)C(=C(NC1=O)C)Br	Halopyrimidines	149.7430141
Bromacil|C10911	283.0053399	-1	[M+Na]+	CTSLUCNDVMMDHG-UHFFFAOYSA-N	C9H13BrN2O2	CCC(C)N1C(=O)C(=C(NC1=O)C)Br	Halopyrimidines	157.6903448
Bromacil|C10911	278.0499399	-1	[M+NH4]+	CTSLUCNDVMMDHG-UHFFFAOYSA-N	C9H13BrN2O2	CCC(C)N1C(=O)C(=C(NC1=O)C)Br	Halopyrimidines	156.7237692
Buprofezin|C10912	306.1634835	-1	[M+H]+	PRLVTUNWOQKEAI-UHFFFAOYSA-N	C16H23N3OS	CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2	Thiadiazinanes	171.5091648
Buprofezin|C10912	288.1528835	-1	[M+H-H2O]+	PRLVTUNWOQKEAI-UHFFFAOYSA-N	C16H23N3OS	CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2	Thiadiazinanes	168.4613758
Buprofezin|C10912	328.1454835	-1	[M+Na]+	PRLVTUNWOQKEAI-UHFFFAOYSA-N	C16H23N3OS	CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2	Thiadiazinanes	175.1381015
Buprofezin|C10912	323.1900835	-1	[M+NH4]+	PRLVTUNWOQKEAI-UHFFFAOYSA-N	C16H23N3OS	CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2	Thiadiazinanes	174.3288037
Cycloxydim|C10913	326.1784649	-1	[M+H]+	HAHCNFVGRVWFIP-UHFFFAOYSA-N	C17H27NO3S	CCCC(=C1C(=O)CC(CC1=O)C2CCCSC2)NOCC	Thianes	178.5941609
Cycloxydim|C10913	308.1678649	-1	[M+H-H2O]+	HAHCNFVGRVWFIP-UHFFFAOYSA-N	C17H27NO3S	CCCC(=C1C(=O)CC(CC1=O)C2CCCSC2)NOCC	Thianes	175.5573716
Cycloxydim|C10913	348.1604649	-1	[M+Na]+	HAHCNFVGRVWFIP-UHFFFAOYSA-N	C17H27NO3S	CCCC(=C1C(=O)CC(CC1=O)C2CCCSC2)NOCC	Thianes	182.2098929
Cycloxydim|C10913	343.2050649	-1	[M+NH4]+	HAHCNFVGRVWFIP-UHFFFAOYSA-N	C17H27NO3S	CCCC(=C1C(=O)CC(CC1=O)C2CCCSC2)NOCC	Thianes	181.4035487
Cyprodinil|C10914	226.1338976	-1	[M+H]+	HAORKNGNJCEJBX-UHFFFAOYSA-N	C14H15N3	CC1=NC(=NC(=C1)C2CC2)NC3=CC=CC=C3	Aniline and substituted anilines	152.652729
Cyprodinil|C10914	208.1232976	-1	[M+H-H2O]+	HAORKNGNJCEJBX-UHFFFAOYSA-N	C14H15N3	CC1=NC(=NC(=C1)C2CC2)NC3=CC=CC=C3	Aniline and substituted anilines	148.5891184
Cyprodinil|C10914	248.1158976	-1	[M+Na]+	HAORKNGNJCEJBX-UHFFFAOYSA-N	C14H15N3	CC1=NC(=NC(=C1)C2CC2)NC3=CC=CC=C3	Aniline and substituted anilines	157.522655
Cyprodinil|C10914	243.1604976	-1	[M+NH4]+	HAORKNGNJCEJBX-UHFFFAOYSA-N	C14H15N3	CC1=NC(=NC(=C1)C2CC2)NC3=CC=CC=C3	Aniline and substituted anilines	156.4335147
Bispyribac|C10915	431.1197637	-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	198.8929311
Bispyribac|C10915	413.1091637	-1	[M+H-H2O]+	RYVIXQCRCQLFCM-UHFFFAOYSA-N	C19H18N4O8	COC1=CC(=NC(=N1)OC2=C(C(=CC=C2)OC3=NC(=CC(=N3)OC)OC)C(=O)O)OC	Diarylethers	196.38014
Bispyribac|C10915	453.1017637	-1	[M+Na]+	RYVIXQCRCQLFCM-UHFFFAOYSA-N	C19H18N4O8	COC1=CC(=NC(=N1)OC2=C(C(=CC=C2)OC3=NC(=CC(=N3)OC)OC)C(=O)O)OC	Diarylethers	201.8655303
Bispyribac|C10915	448.1463637	-1	[M+NH4]+	RYVIXQCRCQLFCM-UHFFFAOYSA-N	C19H18N4O8	COC1=CC(=NC(=N1)OC2=C(C(=CC=C2)OC3=NC(=CC(=N3)OC)OC)C(=O)O)OC	Diarylethers	201.2044945
2-Dimethylamino-5,6-dimethylpyrimidin-4-ol|C10916	168.1131621	-1	[M+H]+	MUEHLDAHWSCFAG-UHFFFAOYSA-N	C8H13N3O	CC1=C(NC(=NC1=O)N(C)C)C	Dialkylarylamines	135.6515231
2-Dimethylamino-5,6-dimethylpyrimidin-4-ol|C10916	150.1025621	-1	[M+H-H2O]+	MUEHLDAHWSCFAG-UHFFFAOYSA-N	C8H13N3O	CC1=C(NC(=NC1=O)N(C)C)C	Dialkylarylamines	131.4378778
2-Dimethylamino-5,6-dimethylpyrimidin-4-ol|C10916	190.0951621	-1	[M+Na]+	MUEHLDAHWSCFAG-UHFFFAOYSA-N	C8H13N3O	CC1=C(NC(=NC1=O)N(C)C)C	Dialkylarylamines	140.7078044
2-Dimethylamino-5,6-dimethylpyrimidin-4-ol|C10916	185.1397621	-1	[M+NH4]+	MUEHLDAHWSCFAG-UHFFFAOYSA-N	C8H13N3O	CC1=C(NC(=NC1=O)N(C)C)C	Dialkylarylamines	139.5763511
7-N,N-Dimethylamino-1,2,3,4,5-pentathiocyclooctane|C10917	245.9568044	-1	[M+H]+	KKJUPNGICOCCDW-UHFFFAOYSA-N	C5H11NS5	CN(C)C1CSSSSSC1	Trialkylamines	144.3943641
7-N,N-Dimethylamino-1,2,3,4,5-pentathiocyclooctane|C10917	227.9462044	-1	[M+H-H2O]+	KKJUPNGICOCCDW-UHFFFAOYSA-N	C5H11NS5	CN(C)C1CSSSSSC1	Trialkylamines	140.7923648
7-N,N-Dimethylamino-1,2,3,4,5-pentathiocyclooctane|C10917	267.9388044	-1	[M+Na]+	KKJUPNGICOCCDW-UHFFFAOYSA-N	C5H11NS5	CN(C)C1CSSSSSC1	Trialkylamines	148.7007783
7-N,N-Dimethylamino-1,2,3,4,5-pentathiocyclooctane|C10917	262.9834044	-1	[M+NH4]+	KKJUPNGICOCCDW-UHFFFAOYSA-N	C5H11NS5	CN(C)C1CSSSSSC1	Trialkylamines	147.7386711
Indeloxazine|C10918	232.1332289	-1	[M+H]+	MADRVGBADLFHMO-UHFFFAOYSA-N	C14H17NO2	C1COC(CN1)COC2=CC=CC3=C2CC=C3	Indenes and isoindenes	154.8255279
Indeloxazine|C10918	214.1226289	-1	[M+H-H2O]+	MADRVGBADLFHMO-UHFFFAOYSA-N	C14H17NO2	C1COC(CN1)COC2=CC=CC3=C2CC=C3	Indenes and isoindenes	150.8905557
Indeloxazine|C10918	254.1152289	-1	[M+Na]+	MADRVGBADLFHMO-UHFFFAOYSA-N	C14H17NO2	C1COC(CN1)COC2=CC=CC3=C2CC=C3	Indenes and isoindenes	159.5383552
Indeloxazine|C10918	249.1598289	-1	[M+NH4]+	MADRVGBADLFHMO-UHFFFAOYSA-N	C14H17NO2	C1COC(CN1)COC2=CC=CC3=C2CC=C3	Indenes and isoindenes	158.484636
Mepanipyrim|C10919	224.1182475	-1	[M+H]+	CIFWZNRJIBNXRE-UHFFFAOYSA-N	C14H13N3	CC#CC1=CC(=NC(=N1)NC2=CC=CC=C2)C	Aniline and substituted anilines	149.062665
Mepanipyrim|C10919	206.1076475	-1	[M+H-H2O]+	CIFWZNRJIBNXRE-UHFFFAOYSA-N	C14H13N3	CC#CC1=CC(=NC(=N1)NC2=CC=CC=C2)C	Aniline and substituted anilines	144.8820231
Mepanipyrim|C10919	246.1002475	-1	[M+Na]+	CIFWZNRJIBNXRE-UHFFFAOYSA-N	C14H13N3	CC#CC1=CC(=NC(=N1)NC2=CC=CC=C2)C	Aniline and substituted anilines	154.0757151
Mepanipyrim|C10919	241.1448475	-1	[M+NH4]+	CIFWZNRJIBNXRE-UHFFFAOYSA-N	C14H13N3	CC#CC1=CC(=NC(=N1)NC2=CC=CC=C2)C	Aniline and substituted anilines	152.954285
Glycidol|C10920	75.04407948	-1	[M+H]+	CTKINSOISVBQLD-UHFFFAOYSA-N	C3H6O2	C1C(O1)CO	Epoxides	118.152499
Glycidol|C10920	57.03347948	-1	[M+H-H2O]+	CTKINSOISVBQLD-UHFFFAOYSA-N	C3H6O2	C1C(O1)CO	Epoxides	113.1003763
Glycidol|C10920	97.02607948	-1	[M+Na]+	CTKINSOISVBQLD-UHFFFAOYSA-N	C3H6O2	C1C(O1)CO	Epoxides	124.2412493
Glycidol|C10920	92.07067948	-1	[M+NH4]+	CTKINSOISVBQLD-UHFFFAOYSA-N	C3H6O2	C1C(O1)CO	Epoxides	122.8761963
Butyl acrylate|C10921	129.0910297	-1	[M+H]+	CQEYYJKEWSMYFG-UHFFFAOYSA-N	C7H12O2	CCCCOC(=O)C=C	Acrylic acid esters	131.9257055
Butyl acrylate|C10921	111.0804297	-1	[M+H-H2O]+	CQEYYJKEWSMYFG-UHFFFAOYSA-N	C7H12O2	CCCCOC(=O)C=C	Acrylic acid esters	127.7853483
Butyl acrylate|C10921	151.0730297	-1	[M+Na]+	CQEYYJKEWSMYFG-UHFFFAOYSA-N	C7H12O2	CCCCOC(=O)C=C	Acrylic acid esters	136.8981451
Butyl acrylate|C10921	146.1176297	-1	[M+NH4]+	CQEYYJKEWSMYFG-UHFFFAOYSA-N	C7H12O2	CCCCOC(=O)C=C	Acrylic acid esters	135.7850553
2,3-Dimercaptopropane-1-sulfonic acid|C10922	188.9708572	-1	[M+H]+	JLVSRWOIZZXQAD-UHFFFAOYSA-N	C3H8O3S3	C(C(CS(=O)(=O)O)S)S	Organosulfonic acids	138.4847478
2,3-Dimercaptopropane-1-sulfonic acid|C10922	170.9602572	-1	[M+H-H2O]+	JLVSRWOIZZXQAD-UHFFFAOYSA-N	C3H8O3S3	C(C(CS(=O)(=O)O)S)S	Organosulfonic acids	134.7972111
2,3-Dimercaptopropane-1-sulfonic acid|C10922	210.9528572	-1	[M+Na]+	JLVSRWOIZZXQAD-UHFFFAOYSA-N	C3H8O3S3	C(C(CS(=O)(=O)O)S)S	Organosulfonic acids	142.9005988
2,3-Dimercaptopropane-1-sulfonic acid|C10922	205.9974572	-1	[M+NH4]+	JLVSRWOIZZXQAD-UHFFFAOYSA-N	C3H8O3S3	C(C(CS(=O)(=O)O)S)S	Organosulfonic acids	141.9133441
2-Nitrofluorene|C10923	212.0706286	-1	[M+H]+	XFOHWECQTFIEIX-UHFFFAOYSA-N	C13H9NO2	C1C2=CC=CC=C2C3=C1C=C(C=C3)[N+](=O)[O-]	Fluorenes	144.4955297
2-Nitrofluorene|C10923	194.0600286	-1	[M+H-H2O]+	XFOHWECQTFIEIX-UHFFFAOYSA-N	C13H9NO2	C1C2=CC=CC=C2C3=C1C=C(C=C3)[N+](=O)[O-]	Fluorenes	140.308247
2-Nitrofluorene|C10923	234.0526286	-1	[M+Na]+	XFOHWECQTFIEIX-UHFFFAOYSA-N	C13H9NO2	C1C2=CC=CC=C2C3=C1C=C(C=C3)[N+](=O)[O-]	Fluorenes	149.5169227
2-Nitrofluorene|C10923	229.0972286	-1	[M+NH4]+	XFOHWECQTFIEIX-UHFFFAOYSA-N	C13H9NO2	C1C2=CC=CC=C2C3=C1C=C(C=C3)[N+](=O)[O-]	Fluorenes	148.3935906
9-Hydroxy-2-nitrofluorene|C10924	228.0655432	-1	[M+H]+	ZUXWEWNCAHRWBV-UHFFFAOYSA-N	C13H9NO3	C1=CC=C2C3=C(C=C(C=C3)[N+](=O)[O-])C(C2=C1)O	Fluorenes	149.5803474
9-Hydroxy-2-nitrofluorene|C10924	210.0549432	-1	[M+H-H2O]+	ZUXWEWNCAHRWBV-UHFFFAOYSA-N	C13H9NO3	C1=CC=C2C3=C(C=C(C=C3)[N+](=O)[O-])C(C2=C1)O	Fluorenes	145.531804
9-Hydroxy-2-nitrofluorene|C10924	250.0475432	-1	[M+Na]+	ZUXWEWNCAHRWBV-UHFFFAOYSA-N	C13H9NO3	C1=CC=C2C3=C(C=C(C=C3)[N+](=O)[O-])C(C2=C1)O	Fluorenes	154.431286
9-Hydroxy-2-nitrofluorene|C10924	245.0921432	-1	[M+NH4]+	ZUXWEWNCAHRWBV-UHFFFAOYSA-N	C13H9NO3	C1=CC=C2C3=C(C=C(C=C3)[N+](=O)[O-])C(C2=C1)O	Fluorenes	153.3464831
Acetochlor|C10925	270.1255567	-1	[M+H]+	VTNQPKFIQCLBDU-UHFFFAOYSA-N	C14H20ClNO2	CCC1=CC=CC(=C1N(COCC)C(=O)CCl)C	Anilides	160.7194206
Acetochlor|C10925	252.1149567	-1	[M+H-H2O]+	VTNQPKFIQCLBDU-UHFFFAOYSA-N	C14H20ClNO2	CCC1=CC=CC(=C1N(COCC)C(=O)CCl)C	Anilides	157.2223788
Acetochlor|C10925	292.1075567	-1	[M+Na]+	VTNQPKFIQCLBDU-UHFFFAOYSA-N	C14H20ClNO2	CCC1=CC=CC(=C1N(COCC)C(=O)CCl)C	Anilides	164.8979444
Acetochlor|C10925	287.1521567	-1	[M+NH4]+	VTNQPKFIQCLBDU-UHFFFAOYSA-N	C14H20ClNO2	CCC1=CC=CC(=C1N(COCC)C(=O)CCl)C	Anilides	163.9646427
Hexazinone|C10926	253.165926	-1	[M+H]+	CAWXEEYDBZRFPE-UHFFFAOYSA-N	C12H20N4O2	CN1C(=NC(=O)N(C1=O)C2CCCCC2)N(C)C	Dialkylarylamines	158.9180802
Hexazinone|C10926	235.155326	-1	[M+H-H2O]+	CAWXEEYDBZRFPE-UHFFFAOYSA-N	C12H20N4O2	CN1C(=NC(=O)N(C1=O)C2CCCCC2)N(C)C	Dialkylarylamines	155.3829473
Hexazinone|C10926	275.147926	-1	[M+Na]+	CAWXEEYDBZRFPE-UHFFFAOYSA-N	C12H20N4O2	CN1C(=NC(=O)N(C1=O)C2CCCCC2)N(C)C	Dialkylarylamines	163.1419541
Hexazinone|C10926	270.192526	-1	[M+NH4]+	CAWXEEYDBZRFPE-UHFFFAOYSA-N	C12H20N4O2	CN1C(=NC(=O)N(C1=O)C2CCCCC2)N(C)C	Dialkylarylamines	162.1985409
Cybutryne|C10927	254.1434168	-1	[M+H]+	HDHLIWCXDDZUFH-UHFFFAOYSA-N	C11H19N5S	CC(C)(C)NC1=NC(=NC(=N1)NC2CC2)SC	Methylthio-s-triazines	158.3039923
Cybutryne|C10927	236.1328168	-1	[M+H-H2O]+	HDHLIWCXDDZUFH-UHFFFAOYSA-N	C11H19N5S	CC(C)(C)NC1=NC(=NC(=N1)NC2CC2)SC	Methylthio-s-triazines	154.9590291
Cybutryne|C10927	276.1254168	-1	[M+Na]+	HDHLIWCXDDZUFH-UHFFFAOYSA-N	C11H19N5S	CC(C)(C)NC1=NC(=NC(=N1)NC2CC2)SC	Methylthio-s-triazines	162.2959152
Cybutryne|C10927	271.1700168	-1	[M+NH4]+	HDHLIWCXDDZUFH-UHFFFAOYSA-N	C11H19N5S	CC(C)(C)NC1=NC(=NC(=N1)NC2CC2)SC	Methylthio-s-triazines	161.4047724
Alachlor|C10928	270.1255567	-1	[M+H]+	XCSGPAVHZFQHGE-UHFFFAOYSA-N	C14H20ClNO2	CCC1=C(C(=CC=C1)CC)N(COC)C(=O)CCl	Anilides	161.3154248
Alachlor|C10928	252.1149567	-1	[M+H-H2O]+	XCSGPAVHZFQHGE-UHFFFAOYSA-N	C14H20ClNO2	CCC1=C(C(=CC=C1)CC)N(COC)C(=O)CCl	Anilides	157.7830724
Alachlor|C10928	292.1075567	-1	[M+Na]+	XCSGPAVHZFQHGE-UHFFFAOYSA-N	C14H20ClNO2	CCC1=C(C(=CC=C1)CC)N(COC)C(=O)CCl	Anilides	165.537008
Alachlor|C10928	287.1521567	-1	[M+NH4]+	XCSGPAVHZFQHGE-UHFFFAOYSA-N	C14H20ClNO2	CCC1=C(C(=CC=C1)CC)N(COC)C(=O)CCl	Anilides	164.5940036
Benalaxyl|C10929	326.1750938	-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	179.3004331
Benalaxyl|C10929	308.1644938	-1	[M+H-H2O]+	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	176.1111147
Benalaxyl|C10929	348.1570938	-1	[M+Na]+	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	183.101812
Benalaxyl|C10929	343.2016938	-1	[M+NH4]+	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	182.25367
Metamitron|C10930	203.092761	-1	[M+H]+	VHCNQEUWZYOAEV-UHFFFAOYSA-N	C10H10N4O	CC1=NN=C(C(=O)N1N)C2=CC=CC=C2	1,2,4-triazines	144.4481101
Metamitron|C10930	185.082161	-1	[M+H-H2O]+	VHCNQEUWZYOAEV-UHFFFAOYSA-N	C10H10N4O	CC1=NN=C(C(=O)N1N)C2=CC=CC=C2	1,2,4-triazines	140.1385522
Metamitron|C10930	225.074761	-1	[M+Na]+	VHCNQEUWZYOAEV-UHFFFAOYSA-N	C10H10N4O	CC1=NN=C(C(=O)N1N)C2=CC=CC=C2	1,2,4-triazines	149.6189596
Metamitron|C10930	220.119361	-1	[M+NH4]+	VHCNQEUWZYOAEV-UHFFFAOYSA-N	C10H10N4O	CC1=NN=C(C(=O)N1N)C2=CC=CC=C2	1,2,4-triazines	148.4619176
Butachlor|C10931	312.172507	-1	[M+H]+	HKPHPIREJKHECO-UHFFFAOYSA-N	C17H26ClNO2	CCCCOCN(C1=C(C=CC=C1CC)CC)C(=O)CCl	Anilides	174.9863442
Butachlor|C10931	294.161907	-1	[M+H-H2O]+	HKPHPIREJKHECO-UHFFFAOYSA-N	C17H26ClNO2	CCCCOCN(C1=C(C=CC=C1CC)CC)C(=O)CCl	Anilides	171.9561712
Butachlor|C10931	334.154507	-1	[M+Na]+	HKPHPIREJKHECO-UHFFFAOYSA-N	C17H26ClNO2	CCCCOCN(C1=C(C=CC=C1CC)CC)C(=O)CCl	Anilides	178.5954475
Butachlor|C10931	329.199107	-1	[M+NH4]+	HKPHPIREJKHECO-UHFFFAOYSA-N	C17H26ClNO2	CCCCOCN(C1=C(C=CC=C1CC)CC)C(=O)CCl	Anilides	177.7904598
Carpropamid|C10932	334.0526974	-1	[M+H]+	RXDMAYSSBPYBFW-UHFFFAOYSA-N	C15H18Cl3NO	CCC1(C(C1(Cl)Cl)C)C(=O)NC(C)C2=CC=C(C=C2)Cl	Chlorobenzenes	172.2067525
Carpropamid|C10932	316.0420974	-1	[M+H-H2O]+	RXDMAYSSBPYBFW-UHFFFAOYSA-N	C15H18Cl3NO	CCC1(C(C1(Cl)Cl)C)C(=O)NC(C)C2=CC=C(C=C2)Cl	Chlorobenzenes	169.1942636
Carpropamid|C10932	356.0346974	-1	[M+Na]+	RXDMAYSSBPYBFW-UHFFFAOYSA-N	C15H18Cl3NO	CCC1(C(C1(Cl)Cl)C)C(=O)NC(C)C2=CC=C(C=C2)Cl	Chlorobenzenes	175.790635
Carpropamid|C10932	351.0792974	-1	[M+NH4]+	RXDMAYSSBPYBFW-UHFFFAOYSA-N	C15H18Cl3NO	CCC1(C(C1(Cl)Cl)C)C(=O)NC(C)C2=CC=C(C=C2)Cl	Chlorobenzenes	174.9916802
Amidosulfuron|C10933	370.0485899	-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	176.854961
Amidosulfuron|C10933	352.0379899	-1	[M+H-H2O]+	CTTHWASMBLQOFR-UHFFFAOYSA-N	C9H15N5O7S2	CN(S(=O)(=O)C)S(=O)(=O)NC(=O)NC1=NC(=CC(=N1)OC)OC	Alkyl aryl ethers	174.2307286
Amidosulfuron|C10933	392.0305899	-1	[M+Na]+	CTTHWASMBLQOFR-UHFFFAOYSA-N	C9H15N5O7S2	CN(S(=O)(=O)C)S(=O)(=O)NC(=O)NC1=NC(=CC(=N1)OC)OC	Alkyl aryl ethers	179.9646915
Amidosulfuron|C10933	387.0751899	-1	[M+NH4]+	CTTHWASMBLQOFR-UHFFFAOYSA-N	C9H15N5O7S2	CN(S(=O)(=O)C)S(=O)(=O)NC(=O)NC1=NC(=CC(=N1)OC)OC	Alkyl aryl ethers	179.2726421
2,6-Dichlorobenzamide|C10934	189.9821192	-1	[M+H]+	JHSPCUHPSIUQRB-UHFFFAOYSA-N	C7H5Cl2NO	C1=CC(=C(C(=C1)Cl)C(=O)N)Cl	2-halobenzoic acids and derivatives	136.1324254
2,6-Dichlorobenzamide|C10934	171.9715192	-1	[M+H-H2O]+	JHSPCUHPSIUQRB-UHFFFAOYSA-N	C7H5Cl2NO	C1=CC(=C(C(=C1)Cl)C(=O)N)Cl	2-halobenzoic acids and derivatives	131.8186461
2,6-Dichlorobenzamide|C10934	211.9641192	-1	[M+Na]+	JHSPCUHPSIUQRB-UHFFFAOYSA-N	C7H5Cl2NO	C1=CC(=C(C(=C1)Cl)C(=O)N)Cl	2-halobenzoic acids and derivatives	141.3094545
2,6-Dichlorobenzamide|C10934	207.0087192	-1	[M+NH4]+	JHSPCUHPSIUQRB-UHFFFAOYSA-N	C7H5Cl2NO	C1=CC(=C(C(=C1)Cl)C(=O)N)Cl	2-halobenzoic acids and derivatives	140.1509222
N,N-Diethyl-m-toluamide|C10935	192.1383143	-1	[M+H]+	MMOXZBCLCQITDF-UHFFFAOYSA-N	C12H17NO	CCN(CC)C(=O)C1=CC(=CC=C1)C	N,N-dialkyl-m-toluamides	141.7965777
N,N-Diethyl-m-toluamide|C10935	174.1277143	-1	[M+H-H2O]+	MMOXZBCLCQITDF-UHFFFAOYSA-N	C12H17NO	CCN(CC)C(=O)C1=CC(=CC=C1)C	N,N-dialkyl-m-toluamides	137.6784864
N,N-Diethyl-m-toluamide|C10935	214.1203143	-1	[M+Na]+	MMOXZBCLCQITDF-UHFFFAOYSA-N	C12H17NO	CCN(CC)C(=O)C1=CC(=CC=C1)C	N,N-dialkyl-m-toluamides	146.736232
N,N-Diethyl-m-toluamide|C10935	209.1649143	-1	[M+NH4]+	MMOXZBCLCQITDF-UHFFFAOYSA-N	C12H17NO	CCN(CC)C(=O)C1=CC(=CC=C1)C	N,N-dialkyl-m-toluamides	145.6310659
N-(2,6-Dimethylphenyl)-4-[[(diethylamino)acetyl]amino]benzamide|C10936	354.2176273	-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	188.4576673
N-(2,6-Dimethylphenyl)-4-[[(diethylamino)acetyl]amino]benzamide|C10936	336.2070273	-1	[M+H-H2O]+	KWYCPUNAAYFHAK-UHFFFAOYSA-N	C21H27N3O2	CCN(CC)CC(=O)NC1=CC=C(C=C1)C(=O)NC2=C(C=CC=C2C)C	Benzanilides	185.6614052
N-(2,6-Dimethylphenyl)-4-[[(diethylamino)acetyl]amino]benzamide|C10936	376.1996273	-1	[M+Na]+	KWYCPUNAAYFHAK-UHFFFAOYSA-N	C21H27N3O2	CCN(CC)CC(=O)NC1=CC=C(C=C1)C(=O)NC2=C(C=CC=C2C)C	Benzanilides	191.7802605
N-(2,6-Dimethylphenyl)-4-[[(diethylamino)acetyl]amino]benzamide|C10936	371.2442273	-1	[M+NH4]+	KWYCPUNAAYFHAK-UHFFFAOYSA-N	C21H27N3O2	CCN(CC)CC(=O)NC1=CC=C(C=C1)C(=O)NC2=C(C=CC=C2C)C	Benzanilides	191.039951
Bensulfuron-methyl|C10937	411.0969201	-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	192.5844138
Bensulfuron-methyl|C10937	393.0863201	-1	[M+H-H2O]+	XMQFTWRPUQYINF-UHFFFAOYSA-N	C16H18N4O7S	COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)CC2=CC=CC=C2C(=O)OC)OC	Benzoic acid esters	189.9690447
Bensulfuron-methyl|C10937	433.0789201	-1	[M+Na]+	XMQFTWRPUQYINF-UHFFFAOYSA-N	C16H18N4O7S	COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)CC2=CC=CC=C2C(=O)OC)OC	Benzoic acid esters	195.6819042
Bensulfuron-methyl|C10937	428.1235201	-1	[M+NH4]+	XMQFTWRPUQYINF-UHFFFAOYSA-N	C16H18N4O7S	COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)CC2=CC=CC=C2C(=O)OC)OC	Benzoic acid esters	194.992747
N,N-Diethylphenylacetamide|C10938	192.1383143	-1	[M+H]+	UXDAWVUDZLBBAM-UHFFFAOYSA-N	C12H17NO	CCN(CC)C(=O)CC1=CC=CC=C1	Phenylacetamides	142.9626694
N,N-Diethylphenylacetamide|C10938	174.1277143	-1	[M+H-H2O]+	UXDAWVUDZLBBAM-UHFFFAOYSA-N	C12H17NO	CCN(CC)C(=O)CC1=CC=CC=C1	Phenylacetamides	138.8580889
N,N-Diethylphenylacetamide|C10938	214.1203143	-1	[M+Na]+	UXDAWVUDZLBBAM-UHFFFAOYSA-N	C12H17NO	CCN(CC)C(=O)CC1=CC=CC=C1	Phenylacetamides	147.8851389
N,N-Diethylphenylacetamide|C10938	209.1649143	-1	[M+NH4]+	UXDAWVUDZLBBAM-UHFFFAOYSA-N	C12H17NO	CCN(CC)C(=O)CC1=CC=CC=C1	Phenylacetamides	146.7839132
Flumetover|C10939	368.1468283	-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	184.7024819
Flumetover|C10939	350.1362283	-1	[M+H-H2O]+	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	181.7022631
Flumetover|C10939	390.1288283	-1	[M+Na]+	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	188.2718849
Flumetover|C10939	385.1734283	-1	[M+NH4]+	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	187.4761435
Epicainide|C10940	339.2067283	-1	[M+H]+	LMXFPUVUUSHCMM-UHFFFAOYSA-N	C21H26N2O2	CCN1CCCC1CNC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O	Diphenylmethanes	183.280914
Epicainide|C10940	321.1961283	-1	[M+H-H2O]+	LMXFPUVUUSHCMM-UHFFFAOYSA-N	C21H26N2O2	CCN1CCCC1CNC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O	Diphenylmethanes	180.1319837
Epicainide|C10940	361.1887283	-1	[M+Na]+	LMXFPUVUUSHCMM-UHFFFAOYSA-N	C21H26N2O2	CCN1CCCC1CNC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O	Diphenylmethanes	187.0316518
Epicainide|C10940	356.2333283	-1	[M+NH4]+	LMXFPUVUUSHCMM-UHFFFAOYSA-N	C21H26N2O2	CCN1CCCC1CNC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O	Diphenylmethanes	186.1950534
Furalaxyl|C10941	302.1387082	-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	170.490256
Furalaxyl|C10941	284.1281082	-1	[M+H-H2O]+	CIEXPHRYOLIQQD-UHFFFAOYSA-N	C17H19NO4	CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)C2=CC=CO2	2-furanilides	167.1022847
Furalaxyl|C10941	324.1207082	-1	[M+Na]+	CIEXPHRYOLIQQD-UHFFFAOYSA-N	C17H19NO4	CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)C2=CC=CO2	2-furanilides	174.5334838
Furalaxyl|C10941	319.1653082	-1	[M+NH4]+	CIEXPHRYOLIQQD-UHFFFAOYSA-N	C17H19NO4	CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)C2=CC=CO2	2-furanilides	173.630886
Inabenfide|C10942	339.0895055	-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	179.268744
Inabenfide|C10942	321.0789055	-1	[M+H-H2O]+	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	175.9840028
Inabenfide|C10942	361.0715055	-1	[M+Na]+	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	183.1837025
Inabenfide|C10942	356.1161055	-1	[M+NH4]+	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	182.3102345
Chlorimuron-ethyl|C10943	415.047383	-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	190.2574047
Chlorimuron-ethyl|C10943	397.036783	-1	[M+H-H2O]+	NSWAMPCUPHPTTC-UHFFFAOYSA-N	C15H15ClN4O6S	CCOC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)Cl)OC	Pyrimidinyl-2-sulfonylureas	187.666538
Chlorimuron-ethyl|C10943	437.029383	-1	[M+Na]+	NSWAMPCUPHPTTC-UHFFFAOYSA-N	C15H15ClN4O6S	CCOC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)Cl)OC	Pyrimidinyl-2-sulfonylureas	193.3246471
Chlorimuron-ethyl|C10943	432.073983	-1	[M+NH4]+	NSWAMPCUPHPTTC-UHFFFAOYSA-N	C15H15ClN4O6S	CCOC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)Cl)OC	Pyrimidinyl-2-sulfonylureas	192.6423408
Isobutylphendienamide|C10944	244.1696145	-1	[M+H]+	APSXSFZATMGGAT-HCFISPQYSA-N	C16H21NO	CC(C)CNC(=O)/C=C/C=C/CC1=CC=CC=C1	N-acyl amines	158.5309627
Isobutylphendienamide|C10944	226.1590145	-1	[M+H-H2O]+	APSXSFZATMGGAT-HCFISPQYSA-N	C16H21NO	CC(C)CNC(=O)/C=C/C=C/CC1=CC=CC=C1	N-acyl amines	154.8897741
Isobutylphendienamide|C10944	266.1516145	-1	[M+Na]+	APSXSFZATMGGAT-HCFISPQYSA-N	C16H21NO	CC(C)CNC(=O)/C=C/C=C/CC1=CC=CC=C1	N-acyl amines	162.8860365
Isobutylphendienamide|C10944	261.1962145	-1	[M+NH4]+	APSXSFZATMGGAT-HCFISPQYSA-N	C16H21NO	CC(C)CNC(=O)/C=C/C=C/CC1=CC=CC=C1	N-acyl amines	161.9128805
Caffeic aldehyde|C10945	165.0546442	-1	[M+H]+	AXMVYSVVTMKQSL-OWOJBTEDSA-N	C9H8O3	C1=CC(=C(C=C1/C=C/C=O)O)O	Cinnamaldehydes	135.1066659
Caffeic aldehyde|C10945	147.0440442	-1	[M+H-H2O]+	AXMVYSVVTMKQSL-OWOJBTEDSA-N	C9H8O3	C1=CC(=C(C=C1/C=C/C=O)O)O	Cinnamaldehydes	130.6799846
Caffeic aldehyde|C10945	187.0366442	-1	[M+Na]+	AXMVYSVVTMKQSL-OWOJBTEDSA-N	C9H8O3	C1=CC(=C(C=C1/C=C/C=O)O)O	Cinnamaldehydes	140.4230787
Caffeic aldehyde|C10945	182.0812442	-1	[M+NH4]+	AXMVYSVVTMKQSL-OWOJBTEDSA-N	C9H8O3	C1=CC(=C(C=C1/C=C/C=O)O)O	Cinnamaldehydes	139.2329768
Metsulfuron-methyl|C10946	382.0816043	-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	184.9877719
Metsulfuron-methyl|C10946	364.0710043	-1	[M+H-H2O]+	RSMUVYRMZCOLBH-UHFFFAOYSA-N	C14H15N5O6S	CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC	Benzoic acid esters	182.153494
Metsulfuron-methyl|C10946	404.0636043	-1	[M+Na]+	RSMUVYRMZCOLBH-UHFFFAOYSA-N	C14H15N5O6S	CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC	Benzoic acid esters	188.3521342
Metsulfuron-methyl|C10946	399.1082043	-1	[M+NH4]+	RSMUVYRMZCOLBH-UHFFFAOYSA-N	C14H15N5O6S	CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC	Benzoic acid esters	187.6028521
Metalaxyl|C10947	280.1543583	-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	165.8940097
Metalaxyl|C10947	262.1437583	-1	[M+H-H2O]+	ZQEIXNIJLIKNTD-UHFFFAOYSA-N	C15H21NO4	CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)COC	Alpha amino acid esters	162.5876786
Metalaxyl|C10947	302.1363583	-1	[M+Na]+	ZQEIXNIJLIKNTD-UHFFFAOYSA-N	C15H21NO4	CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)COC	Alpha amino acid esters	169.8392502
Metalaxyl|C10947	297.1809583	-1	[M+NH4]+	ZQEIXNIJLIKNTD-UHFFFAOYSA-N	C15H21NO4	CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)COC	Alpha amino acid esters	168.958583
Metazachlor|C10948	278.1054899	-1	[M+H]+	STEPQTYSZVCJPV-UHFFFAOYSA-N	C14H16ClN3O	CC1=C(C(=CC=C1)C)N(CN2C=CC=N2)C(=O)CCl	Anilides	161.0741396
Metazachlor|C10948	260.0948899	-1	[M+H-H2O]+	STEPQTYSZVCJPV-UHFFFAOYSA-N	C14H16ClN3O	CC1=C(C(=CC=C1)C)N(CN2C=CC=N2)C(=O)CCl	Anilides	157.4094629
Metazachlor|C10948	300.0874899	-1	[M+Na]+	STEPQTYSZVCJPV-UHFFFAOYSA-N	C14H16ClN3O	CC1=C(C(=CC=C1)C)N(CN2C=CC=N2)C(=O)CCl	Anilides	165.4552178
Metazachlor|C10948	295.1320899	-1	[M+NH4]+	STEPQTYSZVCJPV-UHFFFAOYSA-N	C14H16ClN3O	CC1=C(C(=CC=C1)C)N(CN2C=CC=N2)C(=O)CCl	Anilides	164.4764533
Nicosulfuron|C10949	411.1081534	-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	192.2655031
Nicosulfuron|C10949	393.0975534	-1	[M+H-H2O]+	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	189.6765942
Nicosulfuron|C10949	433.0901534	-1	[M+Na]+	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	195.3308438
Nicosulfuron|C10949	428.1347534	-1	[M+NH4]+	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	194.6489197
Prosulfuron|C10950	420.0948098	-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	191.1369694
Prosulfuron|C10950	402.0842098	-1	[M+H-H2O]+	LTUNNEGNEKBSEH-UHFFFAOYSA-N	C15H16F3N5O4S	CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(F)(F)F	Benzenesulfonamides	188.5492217
Prosulfuron|C10950	442.0768098	-1	[M+Na]+	LTUNNEGNEKBSEH-UHFFFAOYSA-N	C15H16F3N5O4S	CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(F)(F)F	Benzenesulfonamides	194.2003674
Prosulfuron|C10950	437.1214098	-1	[M+NH4]+	LTUNNEGNEKBSEH-UHFFFAOYSA-N	C15H16F3N5O4S	CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(F)(F)F	Benzenesulfonamides	193.5189309
N-(4-Chloro-3-methyl-5-isothiazolyl)-N-methyl-2-[p-[(alpha,alpha,alpha-trifluoro-p-tolyl)oxy]phenyl]acetamide|C10951	441.0646112	-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	197.7123889
N-(4-Chloro-3-methyl-5-isothiazolyl)-N-methyl-2-[p-[(alpha,alpha,alpha-trifluoro-p-tolyl)oxy]phenyl]acetamide|C10951	423.0540112	-1	[M+H-H2O]+	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	195.3670394
N-(4-Chloro-3-methyl-5-isothiazolyl)-N-methyl-2-[p-[(alpha,alpha,alpha-trifluoro-p-tolyl)oxy]phenyl]acetamide|C10951	463.0466112	-1	[M+Na]+	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	200.4814803
N-(4-Chloro-3-methyl-5-isothiazolyl)-N-methyl-2-[p-[(alpha,alpha,alpha-trifluoro-p-tolyl)oxy]phenyl]acetamide|C10951	458.0912112	-1	[M+NH4]+	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	199.8662353
Rimsulfuron|C10952	432.06424	-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	194.0080172
Rimsulfuron|C10952	414.05364	-1	[M+H-H2O]+	MEFOUWRMVYJCQC-UHFFFAOYSA-N	C14H17N5O7S2	CCS(=O)(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC	Pyridinesulfonamides	191.5172671
Rimsulfuron|C10952	454.04624	-1	[M+Na]+	MEFOUWRMVYJCQC-UHFFFAOYSA-N	C14H17N5O7S2	CCS(=O)(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC	Pyridinesulfonamides	196.9531089
Rimsulfuron|C10952	449.09084	-1	[M+NH4]+	MEFOUWRMVYJCQC-UHFFFAOYSA-N	C14H17N5O7S2	CCS(=O)(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC	Pyridinesulfonamides	196.2983318
Metolachlor|C10953	284.1412068	-1	[M+H]+	WVQBLGZPHOPPFO-UHFFFAOYSA-N	C15H22ClNO2	CCC1=CC=CC(=C1N(C(C)COC)C(=O)CCl)C	Anilides	166.0746366
Metolachlor|C10953	266.1306068	-1	[M+H-H2O]+	WVQBLGZPHOPPFO-UHFFFAOYSA-N	C15H22ClNO2	CCC1=CC=CC(=C1N(C(C)COC)C(=O)CCl)C	Anilides	162.7535088
Metolachlor|C10953	306.1232068	-1	[M+Na]+	WVQBLGZPHOPPFO-UHFFFAOYSA-N	C15H22ClNO2	CCC1=CC=CC(=C1N(C(C)COC)C(=O)CCl)C	Anilides	170.0384854
Metolachlor|C10953	301.1678068	-1	[M+NH4]+	WVQBLGZPHOPPFO-UHFFFAOYSA-N	C15H22ClNO2	CCC1=CC=CC(=C1N(C(C)COC)C(=O)CCl)C	Anilides	169.1535705
Naproanilide|C10954	292.1332289	-1	[M+H]+	LVKTWOXHRYGDMM-UHFFFAOYSA-N	C19H17NO2	CC(C(=O)NC1=CC=CC=C1)OC2=CC3=CC=CC=C3C=C2	Naphthalenes	171.5162331
Naproanilide|C10954	274.1226289	-1	[M+H-H2O]+	LVKTWOXHRYGDMM-UHFFFAOYSA-N	C19H17NO2	CC(C(=O)NC1=CC=CC=C1)OC2=CC3=CC=CC=C3C=C2	Naphthalenes	167.9795849
Naproanilide|C10954	314.1152289	-1	[M+Na]+	LVKTWOXHRYGDMM-UHFFFAOYSA-N	C19H17NO2	CC(C(=O)NC1=CC=CC=C1)OC2=CC3=CC=CC=C3C=C2	Naphthalenes	175.7403114
Naproanilide|C10954	309.1598289	-1	[M+NH4]+	LVKTWOXHRYGDMM-UHFFFAOYSA-N	C19H17NO2	CC(C(=O)NC1=CC=CC=C1)OC2=CC3=CC=CC=C3C=C2	Naphthalenes	174.7970069
Sulfometuron methyl|C10955	365.0914407	-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	182.5789403
Sulfometuron methyl|C10955	347.0808407	-1	[M+H-H2O]+	ZDXMLEQEMNLCQG-UHFFFAOYSA-N	C15H16N4O5S	CC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC)C	Benzoic acid esters	179.6164128
Sulfometuron methyl|C10955	387.0734407	-1	[M+Na]+	ZDXMLEQEMNLCQG-UHFFFAOYSA-N	C15H16N4O5S	CC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC)C	Benzoic acid esters	186.1002296
Sulfometuron methyl|C10955	382.1180407	-1	[M+NH4]+	ZDXMLEQEMNLCQG-UHFFFAOYSA-N	C15H16N4O5S	CC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC)C	Benzoic acid esters	185.315537
Oxycarboxin|C10956	268.063829	-1	[M+H]+	AMEKQAFGQBKLKX-UHFFFAOYSA-N	C12H13NO4S	CC1=C(S(=O)(=O)CCO1)C(=O)NC2=CC=CC=C2	Anilides	159.9952652
Oxycarboxin|C10956	250.053229	-1	[M+H-H2O]+	AMEKQAFGQBKLKX-UHFFFAOYSA-N	C12H13NO4S	CC1=C(S(=O)(=O)CCO1)C(=O)NC2=CC=CC=C2	Anilides	156.28616
Oxycarboxin|C10956	290.045829	-1	[M+Na]+	AMEKQAFGQBKLKX-UHFFFAOYSA-N	C12H13NO4S	CC1=C(S(=O)(=O)CCO1)C(=O)NC2=CC=CC=C2	Anilides	164.4299717
Oxycarboxin|C10956	285.090429	-1	[M+NH4]+	AMEKQAFGQBKLKX-UHFFFAOYSA-N	C12H13NO4S	CC1=C(S(=O)(=O)CCO1)C(=O)NC2=CC=CC=C2	Anilides	163.4391771
Thifensulfuron-methyl|C10957	388.0380252	-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	182.5927475
Thifensulfuron-methyl|C10957	370.0274252	-1	[M+H-H2O]+	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	179.8561747
Thifensulfuron-methyl|C10957	410.0200252	-1	[M+Na]+	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	185.8379645
Thifensulfuron-methyl|C10957	405.0646252	-1	[M+NH4]+	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	185.115529
Prinomide|C10958	268.1080768	-1	[M+H]+	KBQUAIAGRLAZGP-UHFFFAOYSA-N	C15H13N3O2	CN1C=CC=C1C(=O)C(C#N)C(=O)NC2=CC=CC=C2	Anilides	161.1291075
Prinomide|C10958	250.0974768	-1	[M+H-H2O]+	KBQUAIAGRLAZGP-UHFFFAOYSA-N	C15H13N3O2	CN1C=CC=C1C(=O)C(C#N)C(=O)NC2=CC=CC=C2	Anilides	157.334804
Prinomide|C10958	290.0900768	-1	[M+Na]+	KBQUAIAGRLAZGP-UHFFFAOYSA-N	C15H13N3O2	CN1C=CC=C1C(=O)C(C#N)C(=O)NC2=CC=CC=C2	Anilides	165.6679885
Prinomide|C10958	285.1346768	-1	[M+NH4]+	KBQUAIAGRLAZGP-UHFFFAOYSA-N	C15H13N3O2	CN1C=CC=C1C(=O)C(C#N)C(=O)NC2=CC=CC=C2	Anilides	164.6536931
Thenylchlor|C10959	324.0819776	-1	[M+H]+	KDWQYMVPYJGPHS-UHFFFAOYSA-N	C16H18ClNO2S	CC1=C(C(=CC=C1)C)N(CC2=C(C=CS2)OC)C(=O)CCl	Anilides	170.8996012
Thenylchlor|C10959	306.0713776	-1	[M+H-H2O]+	KDWQYMVPYJGPHS-UHFFFAOYSA-N	C16H18ClNO2S	CC1=C(C(=CC=C1)C)N(CC2=C(C=CS2)OC)C(=O)CCl	Anilides	167.6774714
Thenylchlor|C10959	346.0639776	-1	[M+Na]+	KDWQYMVPYJGPHS-UHFFFAOYSA-N	C16H18ClNO2S	CC1=C(C(=CC=C1)C)N(CC2=C(C=CS2)OC)C(=O)CCl	Anilides	174.7401655
Thenylchlor|C10959	341.1085776	-1	[M+NH4]+	KDWQYMVPYJGPHS-UHFFFAOYSA-N	C16H18ClNO2S	CC1=C(C(=CC=C1)C)N(CC2=C(C=CS2)OC)C(=O)CCl	Anilides	173.8832735
Triforine|C10960	432.9320919	-1	[M+H]+	RROQIUMZODEXOR-UHFFFAOYSA-N	C10H14Cl6N4O2	C1CN(CCN1C(C(Cl)(Cl)Cl)NC=O)C(C(Cl)(Cl)Cl)NC=O	N-alkylpiperazines	172.0852756
Triforine|C10960	414.9214919	-1	[M+H-H2O]+	RROQIUMZODEXOR-UHFFFAOYSA-N	C10H14Cl6N4O2	C1CN(CCN1C(C(Cl)(Cl)Cl)NC=O)C(C(Cl)(Cl)Cl)NC=O	N-alkylpiperazines	170.1879501
Triforine|C10960	454.9140919	-1	[M+Na]+	RROQIUMZODEXOR-UHFFFAOYSA-N	C10H14Cl6N4O2	C1CN(CCN1C(C(Cl)(Cl)Cl)NC=O)C(C(Cl)(Cl)Cl)NC=O	N-alkylpiperazines	174.3104989
Triforine|C10960	449.9586919	-1	[M+NH4]+	RROQIUMZODEXOR-UHFFFAOYSA-N	C10H14Cl6N4O2	C1CN(CCN1C(C(Cl)(Cl)Cl)NC=O)C(C(Cl)(Cl)Cl)NC=O	N-alkylpiperazines	173.8175675
Triasulfuron|C10961	402.0633674	-1	[M+H]+	XOPFESVZMSQIKC-UHFFFAOYSA-N	C14H16ClN5O5S	CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2OCCCl	Benzenesulfonamides	186.9617118
Triasulfuron|C10961	384.0527674	-1	[M+H-H2O]+	XOPFESVZMSQIKC-UHFFFAOYSA-N	C14H16ClN5O5S	CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2OCCCl	Benzenesulfonamides	184.3471688
Triasulfuron|C10961	424.0453674	-1	[M+Na]+	XOPFESVZMSQIKC-UHFFFAOYSA-N	C14H16ClN5O5S	CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2OCCCl	Benzenesulfonamides	190.0580618
Triasulfuron|C10961	419.0899674	-1	[M+NH4]+	XOPFESVZMSQIKC-UHFFFAOYSA-N	C14H16ClN5O5S	CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2OCCCl	Benzenesulfonamides	189.3691751
Tribenuron methyl|C10962	396.0972544	-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	188.7922803
Tribenuron methyl|C10962	378.0866544	-1	[M+H-H2O]+	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	186.0892821
Tribenuron methyl|C10962	418.0792544	-1	[M+Na]+	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	191.9967086
Tribenuron methyl|C10962	413.1238544	-1	[M+NH4]+	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	191.2834485
Terbacil|C10963	217.0738554	-1	[M+H]+	NBQCNZYJJMBDKY-UHFFFAOYSA-N	C9H13ClN2O2	CC1=C(C(=O)N(C(=O)N1)C(C)(C)C)Cl	Halopyrimidines	142.0159039
Terbacil|C10963	199.0632554	-1	[M+H-H2O]+	NBQCNZYJJMBDKY-UHFFFAOYSA-N	C9H13ClN2O2	CC1=C(C(=O)N(C(=O)N1)C(C)(C)C)Cl	Halopyrimidines	138.2310848
Terbacil|C10963	239.0558554	-1	[M+Na]+	NBQCNZYJJMBDKY-UHFFFAOYSA-N	C9H13ClN2O2	CC1=C(C(=O)N(C(=O)N1)C(C)(C)C)Cl	Halopyrimidines	146.5464132
Terbacil|C10963	234.1004554	-1	[M+NH4]+	NBQCNZYJJMBDKY-UHFFFAOYSA-N	C9H13ClN2O2	CC1=C(C(=O)N(C(=O)N1)C(C)(C)C)Cl	Halopyrimidines	145.5337017
Benoxacor|C10964	260.023984	-1	[M+H]+	PFJJMJDEVDLPNE-UHFFFAOYSA-N	C11H11Cl2NO2	CC1COC2=CC=CC=C2N1C(=O)C(Cl)Cl	Benzoxazines	153.8269027
Benoxacor|C10964	242.013384	-1	[M+H-H2O]+	PFJJMJDEVDLPNE-UHFFFAOYSA-N	C11H11Cl2NO2	CC1COC2=CC=CC=C2N1C(=O)C(Cl)Cl	Benzoxazines	150.1647068
Benoxacor|C10964	282.005984	-1	[M+Na]+	PFJJMJDEVDLPNE-UHFFFAOYSA-N	C11H11Cl2NO2	CC1COC2=CC=CC=C2N1C(=O)C(Cl)Cl	Benzoxazines	158.2049133
Benoxacor|C10964	277.050584	-1	[M+NH4]+	PFJJMJDEVDLPNE-UHFFFAOYSA-N	C11H11Cl2NO2	CC1COC2=CC=CC=C2N1C(=O)C(Cl)Cl	Benzoxazines	157.2268459
Bentazone|C10965	241.0641633	-1	[M+H]+	ZOMSMJKLGFBRBS-UHFFFAOYSA-N	C10H12N2O3S	CC(C)N1C(=O)C2=CC=CC=C2NS1(=O)=O	Benzenoids	153.2790059
Bentazone|C10965	223.0535633	-1	[M+H-H2O]+	ZOMSMJKLGFBRBS-UHFFFAOYSA-N	C10H12N2O3S	CC(C)N1C(=O)C2=CC=CC=C2NS1(=O)=O	Benzenoids	149.4264808
Bentazone|C10965	263.0461633	-1	[M+Na]+	ZOMSMJKLGFBRBS-UHFFFAOYSA-N	C10H12N2O3S	CC(C)N1C(=O)C2=CC=CC=C2NS1(=O)=O	Benzenoids	157.8899297
Bentazone|C10965	258.0907633	-1	[M+NH4]+	ZOMSMJKLGFBRBS-UHFFFAOYSA-N	C10H12N2O3S	CC(C)N1C(=O)C2=CC=CC=C2NS1(=O)=O	Benzenoids	156.8593028
Chlorpromazine N-oxide|C10966	335.0979621	-1	[M+H]+	LFDFWIIFGRXCFR-UHFFFAOYSA-N	C17H19ClN2OS	C[N+](C)(CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl)[O-]	Phenothiazines	174.070247
Chlorpromazine N-oxide|C10966	317.0873621	-1	[M+H-H2O]+	LFDFWIIFGRXCFR-UHFFFAOYSA-N	C17H19ClN2OS	C[N+](C)(CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl)[O-]	Phenothiazines	171.1608848
Chlorpromazine N-oxide|C10966	357.0799621	-1	[M+Na]+	LFDFWIIFGRXCFR-UHFFFAOYSA-N	C17H19ClN2OS	C[N+](C)(CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl)[O-]	Phenothiazines	177.529465
Chlorpromazine N-oxide|C10966	352.1245621	-1	[M+NH4]+	LFDFWIIFGRXCFR-UHFFFAOYSA-N	C17H19ClN2OS	C[N+](C)(CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl)[O-]	Phenothiazines	176.7584958
Fluperlapine|C10967	310.171426	-1	[M+H]+	OBWGMKKHCLHVIE-UHFFFAOYSA-N	C19H20FN3	CN1CCN(CC1)C2=NC3=C(CC4=CC=CC=C42)C=CC(=C3)F	Benzazepines	173.2479225
Fluperlapine|C10967	292.160826	-1	[M+H-H2O]+	OBWGMKKHCLHVIE-UHFFFAOYSA-N	C19H20FN3	CN1CCN(CC1)C2=NC3=C(CC4=CC=CC=C42)C=CC(=C3)F	Benzazepines	169.783393
Fluperlapine|C10967	332.153426	-1	[M+Na]+	OBWGMKKHCLHVIE-UHFFFAOYSA-N	C19H20FN3	CN1CCN(CC1)C2=NC3=C(CC4=CC=CC=C42)C=CC(=C3)F	Benzazepines	177.3843921
Fluperlapine|C10967	327.198026	-1	[M+NH4]+	OBWGMKKHCLHVIE-UHFFFAOYSA-N	C19H20FN3	CN1CCN(CC1)C2=NC3=C(CC4=CC=CC=C42)C=CC(=C3)F	Benzazepines	176.4607947
Idazoxan|C10968	205.0971777	-1	[M+H]+	HPMRFMKYPGXPEP-UHFFFAOYSA-N	C11H12N2O2	C1CN=C(N1)C2COC3=CC=CC=C3O2	Benzo-1,4-dioxanes	146.4719216
Idazoxan|C10968	187.0865777	-1	[M+H-H2O]+	HPMRFMKYPGXPEP-UHFFFAOYSA-N	C11H12N2O2	C1CN=C(N1)C2COC3=CC=CC=C3O2	Benzo-1,4-dioxanes	142.2518496
Idazoxan|C10968	227.0791777	-1	[M+Na]+	HPMRFMKYPGXPEP-UHFFFAOYSA-N	C11H12N2O2	C1CN=C(N1)C2COC3=CC=CC=C3O2	Benzo-1,4-dioxanes	151.5340786
Idazoxan|C10968	222.1237777	-1	[M+NH4]+	HPMRFMKYPGXPEP-UHFFFAOYSA-N	C11H12N2O2	C1CN=C(N1)C2COC3=CC=CC=C3O2	Benzo-1,4-dioxanes	150.4014869
SC-1271|C10969	359.0793348	-1	[M+H]+	VFYQJNIDOUTUCX-UHFFFAOYSA-N	C18H15ClN2O4	CCCOC1=CC=CC2=C1C(=O)C(=NN2C3=CC=C(C=C3)Cl)C(=O)O	Cinnolines	179.8478167
SC-1271|C10969	341.0687348	-1	[M+H-H2O]+	VFYQJNIDOUTUCX-UHFFFAOYSA-N	C18H15ClN2O4	CCCOC1=CC=CC2=C1C(=O)C(=NN2C3=CC=C(C=C3)Cl)C(=O)O	Cinnolines	176.8548923
SC-1271|C10969	381.0613348	-1	[M+Na]+	VFYQJNIDOUTUCX-UHFFFAOYSA-N	C18H15ClN2O4	CCCOC1=CC=CC2=C1C(=O)C(=NN2C3=CC=C(C=C3)Cl)C(=O)O	Cinnolines	183.4067124
SC-1271|C10969	376.1059348	-1	[M+NH4]+	VFYQJNIDOUTUCX-UHFFFAOYSA-N	C18H15ClN2O4	CCCOC1=CC=CC2=C1C(=O)C(=NN2C3=CC=C(C=C3)Cl)C(=O)O	Cinnolines	182.6134944
Benalfocin|C10970	196.0887772	-1	[M+H]+	RSRUDTPYRBLHEO-UHFFFAOYSA-N	C11H14ClN	CN1CCC2=C(CC1)C(=CC=C2)Cl	Benzazepines	139.7271595
Benalfocin|C10970	178.0781772	-1	[M+H-H2O]+	RSRUDTPYRBLHEO-UHFFFAOYSA-N	C11H14ClN	CN1CCC2=C(CC1)C(=CC=C2)Cl	Benzazepines	135.3787995
Benalfocin|C10970	218.0707772	-1	[M+Na]+	RSRUDTPYRBLHEO-UHFFFAOYSA-N	C11H14ClN	CN1CCC2=C(CC1)C(=CC=C2)Cl	Benzazepines	144.9464219
Benalfocin|C10970	213.1153772	-1	[M+NH4]+	RSRUDTPYRBLHEO-UHFFFAOYSA-N	C11H14ClN	CN1CCC2=C(CC1)C(=CC=C2)Cl	Benzazepines	143.778366
Isoimide|C10971	306.0124408	-1	[M+H]+	VZUHQRBBQSLSHS-UHFFFAOYSA-N	C14H12BrNO2	C1CCC2=C(C1)C(=NC3=CC=C(C=C3)Br)OC2=O	Isobenzofurans	165.4273436
Isoimide|C10971	288.0018408	-1	[M+H-H2O]+	VZUHQRBBQSLSHS-UHFFFAOYSA-N	C14H12BrNO2	C1CCC2=C(C1)C(=NC3=CC=C(C=C3)Br)OC2=O	Isobenzofurans	162.0124444
Isoimide|C10971	327.9944408	-1	[M+Na]+	VZUHQRBBQSLSHS-UHFFFAOYSA-N	C14H12BrNO2	C1CCC2=C(C1)C(=NC3=CC=C(C=C3)Br)OC2=O	Isobenzofurans	169.5017354
Isoimide|C10971	323.0390408	-1	[M+NH4]+	VZUHQRBBQSLSHS-UHFFFAOYSA-N	C14H12BrNO2	C1CCC2=C(C1)C(=NC3=CC=C(C=C3)Br)OC2=O	Isobenzofurans	168.5922764
Imide|C10972	306.0124408	-1	[M+H]+	DEMFUFJSZCRLRV-UHFFFAOYSA-N	C14H12BrNO2	C1CCC2=C(C1)C(=O)N(C2=O)C3=CC=C(C=C3)Br	Phenylpyrrolines	164.9716782
Imide|C10972	288.0018408	-1	[M+H-H2O]+	DEMFUFJSZCRLRV-UHFFFAOYSA-N	C14H12BrNO2	C1CCC2=C(C1)C(=O)N(C2=O)C3=CC=C(C=C3)Br	Phenylpyrrolines	161.6011825
Imide|C10972	327.9944408	-1	[M+Na]+	DEMFUFJSZCRLRV-UHFFFAOYSA-N	C14H12BrNO2	C1CCC2=C(C1)C(=O)N(C2=O)C3=CC=C(C=C3)Br	Phenylpyrrolines	168.9919261
Imide|C10972	323.0390408	-1	[M+NH4]+	DEMFUFJSZCRLRV-UHFFFAOYSA-N	C14H12BrNO2	C1CCC2=C(C1)C(=O)N(C2=O)C3=CC=C(C=C3)Br	Phenylpyrrolines	168.094667
Thiadiazolidinone|C10973	325.9957452	-1	[M+H]+	UXHCYSLUHBOEGI-UHFFFAOYSA-N	C12H12BrN3OS	C1CCN2C(=O)SC(=NC3=CC=C(C=C3)Br)N2C1	Bromobenzenes	165.8849919
Thiadiazolidinone|C10973	307.9851452	-1	[M+H-H2O]+	UXHCYSLUHBOEGI-UHFFFAOYSA-N	C12H12BrN3OS	C1CCN2C(=O)SC(=NC3=CC=C(C=C3)Br)N2C1	Bromobenzenes	162.6069224
Thiadiazolidinone|C10973	347.9777452	-1	[M+Na]+	UXHCYSLUHBOEGI-UHFFFAOYSA-N	C12H12BrN3OS	C1CCN2C(=O)SC(=NC3=CC=C(C=C3)Br)N2C1	Bromobenzenes	169.7920558
Thiadiazolidinone|C10973	343.0223452	-1	[M+NH4]+	UXHCYSLUHBOEGI-UHFFFAOYSA-N	C12H12BrN3OS	C1CCN2C(=O)SC(=NC3=CC=C(C=C3)Br)N2C1	Bromobenzenes	168.9203447
4-Methylaminobutanal|C10974	102.0913641	-1	[M+H]+	PJZBKCVVFPTFAW-UHFFFAOYSA-N	C5H11NO	CNCCCC=O	Alpha-hydrogen aldehydes	125.6518061
4-Methylaminobutanal|C10974	84.0807641	-1	[M+H-H2O]+	PJZBKCVVFPTFAW-UHFFFAOYSA-N	C5H11NO	CNCCCC=O	Alpha-hydrogen aldehydes	121.3570176
4-Methylaminobutanal|C10974	124.0733641	-1	[M+Na]+	PJZBKCVVFPTFAW-UHFFFAOYSA-N	C5H11NO	CNCCCC=O	Alpha-hydrogen aldehydes	130.8151037
4-Methylaminobutanal|C10974	119.1179641	-1	[M+NH4]+	PJZBKCVVFPTFAW-UHFFFAOYSA-N	C5H11NO	CNCCCC=O	Alpha-hydrogen aldehydes	129.6587662
Triazolidinonethione|C10975	325.9957452	-1	[M+H]+	JJFWXELSEBZXEF-UHFFFAOYSA-N	C12H12BrN3OS	C1CCN2C(=S)N(C(=O)N2C1)C3=CC=C(C=C3)Br	Phenyl-1,2,4-triazoles	165.4831784
Triazolidinonethione|C10975	307.9851452	-1	[M+H-H2O]+	JJFWXELSEBZXEF-UHFFFAOYSA-N	C12H12BrN3OS	C1CCN2C(=S)N(C(=O)N2C1)C3=CC=C(C=C3)Br	Phenyl-1,2,4-triazoles	162.1956207
Triazolidinonethione|C10975	347.9777452	-1	[M+Na]+	JJFWXELSEBZXEF-UHFFFAOYSA-N	C12H12BrN3OS	C1CCN2C(=S)N(C(=O)N2C1)C3=CC=C(C=C3)Br	Phenyl-1,2,4-triazoles	169.4015925
Triazolidinonethione|C10975	343.0223452	-1	[M+NH4]+	JJFWXELSEBZXEF-UHFFFAOYSA-N	C12H12BrN3OS	C1CCN2C(=S)N(C(=O)N2C1)C3=CC=C(C=C3)Br	Phenyl-1,2,4-triazoles	168.527345
1-Oxa-2-oxo-3-methylcycloheptane|C10976	129.0910297	-1	[M+H]+	IYBOGQYZTIIPNI-UHFFFAOYSA-N	C7H12O2	CC1CCCCOC1=O	Lactones	125.3135934
1-Oxa-2-oxo-3-methylcycloheptane|C10976	111.0804297	-1	[M+H-H2O]+	IYBOGQYZTIIPNI-UHFFFAOYSA-N	C7H12O2	CC1CCCCOC1=O	Lactones	120.4362971
1-Oxa-2-oxo-3-methylcycloheptane|C10976	151.0730297	-1	[M+Na]+	IYBOGQYZTIIPNI-UHFFFAOYSA-N	C7H12O2	CC1CCCCOC1=O	Lactones	131.1834241
1-Oxa-2-oxo-3-methylcycloheptane|C10976	146.1176297	-1	[M+NH4]+	IYBOGQYZTIIPNI-UHFFFAOYSA-N	C7H12O2	CC1CCCCOC1=O	Lactones	129.8682465
Thiadiazolidinethione|C10977	341.9729016	-1	[M+H]+	ICRCGJXKHDVZBV-UHFFFAOYSA-N	C12H12BrN3S2	C1CCN2C(=S)SC(=NC3=CC=C(C=C3)Br)N2C1	Bromobenzenes	167.4684149
Thiadiazolidinethione|C10977	323.9623016	-1	[M+H-H2O]+	ICRCGJXKHDVZBV-UHFFFAOYSA-N	C12H12BrN3S2	C1CCN2C(=S)SC(=NC3=CC=C(C=C3)Br)N2C1	Bromobenzenes	164.3432953
Thiadiazolidinethione|C10977	363.9549016	-1	[M+Na]+	ICRCGJXKHDVZBV-UHFFFAOYSA-N	C12H12BrN3S2	C1CCN2C(=S)SC(=NC3=CC=C(C=C3)Br)N2C1	Bromobenzenes	171.1886756
Thiadiazolidinethione|C10977	358.9995016	-1	[M+NH4]+	ICRCGJXKHDVZBV-UHFFFAOYSA-N	C12H12BrN3S2	C1CCN2C(=S)SC(=NC3=CC=C(C=C3)Br)N2C1	Bromobenzenes	170.3590835
Triazolidinedithione|C10978	341.9729016	-1	[M+H]+	LXNKRCQRMCZKJB-UHFFFAOYSA-N	C12H12BrN3S2	C1CCN2C(=S)N(C(=S)N2C1)C3=CC=C(C=C3)Br	Phenyl-1,2,4-triazoles	167.236452
Triazolidinedithione|C10978	323.9623016	-1	[M+H-H2O]+	LXNKRCQRMCZKJB-UHFFFAOYSA-N	C12H12BrN3S2	C1CCN2C(=S)N(C(=S)N2C1)C3=CC=C(C=C3)Br	Phenyl-1,2,4-triazoles	164.0762313
Triazolidinedithione|C10978	363.9549016	-1	[M+Na]+	LXNKRCQRMCZKJB-UHFFFAOYSA-N	C12H12BrN3S2	C1CCN2C(=S)N(C(=S)N2C1)C3=CC=C(C=C3)Br	Phenyl-1,2,4-triazoles	170.9992206
Triazolidinedithione|C10978	358.9995016	-1	[M+NH4]+	LXNKRCQRMCZKJB-UHFFFAOYSA-N	C12H12BrN3S2	C1CCN2C(=S)N(C(=S)N2C1)C3=CC=C(C=C3)Br	Phenyl-1,2,4-triazoles	170.1600786
Chlozolinate|C10979	332.0087279	-1	[M+H]+	IGUYEXXAGBDLLX-UHFFFAOYSA-N	C13H11Cl2NO5	CCOC(=O)C1(C(=O)N(C(=O)O1)C2=CC(=CC(=C2)Cl)Cl)C	Dichlorobenzenes	167.3397881
Chlozolinate|C10979	313.9981279	-1	[M+H-H2O]+	IGUYEXXAGBDLLX-UHFFFAOYSA-N	C13H11Cl2NO5	CCOC(=O)C1(C(=O)N(C(=O)O1)C2=CC(=CC(=C2)Cl)Cl)C	Dichlorobenzenes	164.2368773
Chlozolinate|C10979	353.9907279	-1	[M+Na]+	IGUYEXXAGBDLLX-UHFFFAOYSA-N	C13H11Cl2NO5	CCOC(=O)C1(C(=O)N(C(=O)O1)C2=CC(=CC(=C2)Cl)Cl)C	Dichlorobenzenes	171.0333324
Chlozolinate|C10979	349.0353279	-1	[M+NH4]+	IGUYEXXAGBDLLX-UHFFFAOYSA-N	C13H11Cl2NO5	CCOC(=O)C1(C(=O)N(C(=O)O1)C2=CC(=CC(=C2)Cl)Cl)C	Dichlorobenzenes	170.2097257
Bifenthrin|C10980	423.1333425	-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	197.9828058
Bifenthrin|C10980	405.1227425	-1	[M+H-H2O]+	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	195.4949769
Bifenthrin|C10980	445.1153425	-1	[M+Na]+	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	200.9276951
Bifenthrin|C10980	440.1599425	-1	[M+NH4]+	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	200.2726414
Vinclozolin|C10981	286.0032486	-1	[M+H]+	FSCWZHGZWWDELK-UHFFFAOYSA-N	C12H9Cl2NO3	CC1(C(=O)N(C(=O)O1)C2=CC(=CC(=C2)Cl)Cl)C=C	Dichlorobenzenes	157.4928345
Vinclozolin|C10981	267.9926486	-1	[M+H-H2O]+	FSCWZHGZWWDELK-UHFFFAOYSA-N	C12H9Cl2NO3	CC1(C(=O)N(C(=O)O1)C2=CC(=CC(=C2)Cl)Cl)C=C	Dichlorobenzenes	153.9465059
Vinclozolin|C10981	307.9852486	-1	[M+Na]+	FSCWZHGZWWDELK-UHFFFAOYSA-N	C12H9Cl2NO3	CC1(C(=O)N(C(=O)O1)C2=CC(=CC(=C2)Cl)Cl)C=C	Dichlorobenzenes	161.7285455
Vinclozolin|C10981	303.0298486	-1	[M+NH4]+	FSCWZHGZWWDELK-UHFFFAOYSA-N	C12H9Cl2NO3	CC1(C(=O)N(C(=O)O1)C2=CC(=CC(=C2)Cl)Cl)C=C	Dichlorobenzenes	160.7826371
Cyfluthrin|C10982	434.0720772	-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	196.3443268
Cyfluthrin|C10982	416.0614772	-1	[M+H-H2O]+	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	194.04769
Cyfluthrin|C10982	456.0540772	-1	[M+Na]+	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	199.0547225
Cyfluthrin|C10982	451.0986772	-1	[M+NH4]+	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	198.452636
Cyhalothrin|C10983	450.107856	-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	201.1182435
Cyhalothrin|C10983	432.097256	-1	[M+H-H2O]+	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	198.9271856
Cyhalothrin|C10983	472.089856	-1	[M+Na]+	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	203.7000593
Cyhalothrin|C10983	467.134456	-1	[M+NH4]+	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	203.1269285
Cypermethrin|C10984	416.081499	-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	194.4583384
Cypermethrin|C10984	398.070899	-1	[M+H-H2O]+	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	192.0501197
Cypermethrin|C10984	438.063499	-1	[M+Na]+	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	197.304915
Cypermethrin|C10984	433.108099	-1	[M+NH4]+	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	196.6721332
Deltamethrin|C10985	503.9804678	-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	202.562235
Deltamethrin|C10985	485.9698678	-1	[M+H-H2O]+	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	200.6680853
Deltamethrin|C10985	525.9624678	-1	[M+Na]+	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	204.7818935
Deltamethrin|C10985	521.0070678	-1	[M+NH4]+	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	204.2903732
Procymidone|C10986	284.023984	-1	[M+H]+	QXJKBPAVAHBARF-UHFFFAOYSA-N	C13H11Cl2NO2	CC12CC1(C(=O)N(C2=O)C3=CC(=CC(=C3)Cl)Cl)C	Phenylpiperidines	156.9875428
Procymidone|C10986	266.013384	-1	[M+H-H2O]+	QXJKBPAVAHBARF-UHFFFAOYSA-N	C13H11Cl2NO2	CC12CC1(C(=O)N(C2=O)C3=CC(=CC(=C3)Cl)Cl)C	Phenylpiperidines	153.5602668
Procymidone|C10986	306.005984	-1	[M+Na]+	QXJKBPAVAHBARF-UHFFFAOYSA-N	C13H11Cl2NO2	CC12CC1(C(=O)N(C2=O)C3=CC(=CC(=C3)Cl)Cl)C	Phenylpiperidines	161.0786601
Procymidone|C10986	301.050584	-1	[M+NH4]+	QXJKBPAVAHBARF-UHFFFAOYSA-N	C13H11Cl2NO2	CC12CC1(C(=O)N(C2=O)C3=CC(=CC(=C3)Cl)Cl)C	Phenylpiperidines	160.165277
N-(3,5-Dichlorophenyl)succinimide|C10987	243.9926839	-1	[M+H]+	CFZLNRGUBAVQNO-UHFFFAOYSA-N	C10H7Cl2NO2	C1CC(=O)N(C1=O)C2=CC(=CC(=C2)Cl)Cl	Phenylpyrrolidines	148.6634269
N-(3,5-Dichlorophenyl)succinimide|C10987	225.9820839	-1	[M+H-H2O]+	CFZLNRGUBAVQNO-UHFFFAOYSA-N	C10H7Cl2NO2	C1CC(=O)N(C1=O)C2=CC(=CC(=C2)Cl)Cl	Phenylpyrrolidines	144.7937326
N-(3,5-Dichlorophenyl)succinimide|C10987	265.9746839	-1	[M+Na]+	CFZLNRGUBAVQNO-UHFFFAOYSA-N	C10H7Cl2NO2	C1CC(=O)N(C1=O)C2=CC(=CC(=C2)Cl)Cl	Phenylpyrrolidines	153.2952519
N-(3,5-Dichlorophenyl)succinimide|C10987	261.0192839	-1	[M+NH4]+	CFZLNRGUBAVQNO-UHFFFAOYSA-N	C10H7Cl2NO2	C1CC(=O)N(C1=O)C2=CC(=CC(=C2)Cl)Cl	Phenylpyrrolidines	152.2599187
Fenvalerate|C10988	420.1361214	-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	201.8329644
Fenvalerate|C10988	402.1255214	-1	[M+H-H2O]+	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	199.3230179
Fenvalerate|C10988	442.1181214	-1	[M+Na]+	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	204.804101
Fenvalerate|C10988	437.1627214	-1	[M+NH4]+	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	204.1432029
Fluvalinate|C10989	503.1344051	-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	216.0856452
Fluvalinate|C10989	485.1238051	-1	[M+H-H2O]+	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	214.2121647
Fluvalinate|C10989	525.1164051	-1	[M+Na]+	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	218.2815946
Fluvalinate|C10989	520.1610051	-1	[M+NH4]+	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	217.7952734
Flumiclorac pentyl|C10990	424.1321789	-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	192.3878666
Flumiclorac pentyl|C10990	406.1215789	-1	[M+H-H2O]+	IRECWLYBCAZIJM-UHFFFAOYSA-N	C21H23ClFNO5	CCCCCOC(=O)COC1=C(C=C(C(=C1)N2C(=O)C3=C(C2=O)CCCC3)F)Cl	Phenylpyrrolines	190.3436215
Flumiclorac pentyl|C10990	446.1141789	-1	[M+Na]+	IRECWLYBCAZIJM-UHFFFAOYSA-N	C21H23ClFNO5	CCCCCOC(=O)COC1=C(C=C(C(=C1)N2C(=O)C3=C(C2=O)CCCC3)F)Cl	Phenylpyrrolines	194.7918478
Flumiclorac pentyl|C10990	441.1587789	-1	[M+NH4]+	IRECWLYBCAZIJM-UHFFFAOYSA-N	C21H23ClFNO5	CCCCCOC(=O)COC1=C(C=C(C(=C1)N2C(=O)C3=C(C2=O)CCCC3)F)Cl	Phenylpyrrolines	194.2586758
Resmethrin|C10991	339.1954949	-1	[M+H]+	VEMKTZHHVJILDY-UHFFFAOYSA-N	C22H26O3	CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C	Aromatic monoterpenoids	184.5836294
Resmethrin|C10991	321.1848949	-1	[M+H-H2O]+	VEMKTZHHVJILDY-UHFFFAOYSA-N	C22H26O3	CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C	Aromatic monoterpenoids	181.5634314
Resmethrin|C10991	361.1774949	-1	[M+Na]+	VEMKTZHHVJILDY-UHFFFAOYSA-N	C22H26O3	CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C	Aromatic monoterpenoids	188.1787756
Resmethrin|C10991	356.2220949	-1	[M+NH4]+	VEMKTZHHVJILDY-UHFFFAOYSA-N	C22H26O3	CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C	Aromatic monoterpenoids	187.377103
Tefluthrin|C10992	419.064355	-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	183.2998821
Tefluthrin|C10992	401.053755	-1	[M+H-H2O]+	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	180.8376682
Tefluthrin|C10992	441.046355	-1	[M+Na]+	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	186.2115758
Tefluthrin|C10992	436.090955	-1	[M+NH4]+	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	185.5641908
Flumipropyn|C10993	348.0797494	-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	177.6012599
Flumipropyn|C10993	330.0691494	-1	[M+H-H2O]+	ONNQFZOZHDEENE-UHFFFAOYSA-N	C18H15ClFNO3	CC(C#C)OC1=C(C=C(C(=C1)N2C(=O)C3=C(C2=O)CCCC3)F)Cl	Phenylpyrrolines	174.7436108
Flumipropyn|C10993	370.0617494	-1	[M+Na]+	ONNQFZOZHDEENE-UHFFFAOYSA-N	C18H15ClFNO3	CC(C#C)OC1=C(C=C(C(=C1)N2C(=O)C3=C(C2=O)CCCC3)F)Cl	Phenylpyrrolines	180.9958653
Flumipropyn|C10993	365.1063494	-1	[M+NH4]+	ONNQFZOZHDEENE-UHFFFAOYSA-N	C18H15ClFNO3	CC(C#C)OC1=C(C=C(C(=C1)N2C(=O)C3=C(C2=O)CCCC3)F)Cl	Phenylpyrrolines	180.2396035
Hydramethylnon|C10994	495.1978163	-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	218.3716449
Hydramethylnon|C10994	477.1872163	-1	[M+H-H2O]+	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	216.0130509
Hydramethylnon|C10994	517.1798163	-1	[M+Na]+	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	221.1587562
Hydramethylnon|C10994	512.2244163	-1	[M+NH4]+	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	220.5392673
Amitraz|C10995	294.1964979	-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	173.4788644
Amitraz|C10995	276.1858979	-1	[M+H-H2O]+	QXAITBQSYVNQDR-UHFFFAOYSA-N	C19H23N3	CC1=CC(=C(C=C1)N=CN(C)C=NC2=C(C=C(C=C2)C)C)C	m-Xylenes	170.0356536
Amitraz|C10995	316.1784979	-1	[M+Na]+	QXAITBQSYVNQDR-UHFFFAOYSA-N	C19H23N3	CC1=CC(=C(C=C1)N=CN(C)C=NC2=C(C=C(C=C2)C)C)C	m-Xylenes	177.5925456
Amitraz|C10995	311.2230979	-1	[M+NH4]+	QXAITBQSYVNQDR-UHFFFAOYSA-N	C19H23N3	CC1=CC(=C(C=C1)N=CN(C)C=NC2=C(C=C(C=C2)C)C)C	m-Xylenes	176.6737759
Daminozide|C10996	161.0920923	-1	[M+H]+	NOQGZXFMHARMLW-UHFFFAOYSA-N	C6H12N2O3	CN(C)NC(=O)CCC(=O)O	Straight chain fatty acids	137.107594
Daminozide|C10996	143.0814923	-1	[M+H-H2O]+	NOQGZXFMHARMLW-UHFFFAOYSA-N	C6H12N2O3	CN(C)NC(=O)CCC(=O)O	Straight chain fatty acids	133.2446429
Daminozide|C10996	183.0740923	-1	[M+Na]+	NOQGZXFMHARMLW-UHFFFAOYSA-N	C6H12N2O3	CN(C)NC(=O)CCC(=O)O	Straight chain fatty acids	141.7388866
Daminozide|C10996	178.1186923	-1	[M+NH4]+	NOQGZXFMHARMLW-UHFFFAOYSA-N	C6H12N2O3	CN(C)NC(=O)CCC(=O)O	Straight chain fatty acids	140.7029408
Guazatine|C10997	356.3496446	-1	[M+H]+	RONFGUROBZGJKP-UHFFFAOYSA-N	C18H41N7	C(CCCCN=C(N)N)CCCNCCCCCCCCN=C(N)N	Guanidines	187.6026269
Guazatine|C10997	338.3390446	-1	[M+H-H2O]+	RONFGUROBZGJKP-UHFFFAOYSA-N	C18H41N7	C(CCCCN=C(N)N)CCCNCCCCCCCCN=C(N)N	Guanidines	185.5200691
Guazatine|C10997	378.3316446	-1	[M+Na]+	RONFGUROBZGJKP-UHFFFAOYSA-N	C18H41N7	C(CCCCN=C(N)N)CCCNCCCCCCCCN=C(N)N	Guanidines	190.0603877
Guazatine|C10997	373.3762446	-1	[M+NH4]+	RONFGUROBZGJKP-UHFFFAOYSA-N	C18H41N7	C(CCCCN=C(N)N)CCCNCCCCCCCCN=C(N)N	Guanidines	189.5144243
4-Aminobiphenyl|C10998	170.0964494	-1	[M+H]+	DMVOXQPQNTYEKQ-UHFFFAOYSA-N	C12H11N	C1=CC=C(C=C1)C2=CC=C(C=C2)N	Biphenyls and derivatives	136.6351509
4-Aminobiphenyl|C10998	152.0858494	-1	[M+H-H2O]+	DMVOXQPQNTYEKQ-UHFFFAOYSA-N	C12H11N	C1=CC=C(C=C1)C2=CC=C(C=C2)N	Biphenyls and derivatives	131.9871776
4-Aminobiphenyl|C10998	192.0784494	-1	[M+Na]+	DMVOXQPQNTYEKQ-UHFFFAOYSA-N	C12H11N	C1=CC=C(C=C1)C2=CC=C(C=C2)N	Biphenyls and derivatives	142.221604
4-Aminobiphenyl|C10998	187.1230494	-1	[M+NH4]+	DMVOXQPQNTYEKQ-UHFFFAOYSA-N	C12H11N	C1=CC=C(C=C1)C2=CC=C(C=C2)N	Biphenyls and derivatives	140.9706353
4,4'-Methylene-bis-(2-chloroaniline)|C10999	267.0450538	-1	[M+H]+	IBOFVQJTBBUKMU-UHFFFAOYSA-N	C13H12Cl2N2	C1=CC(=C(C=C1CC2=CC(=C(C=C2)N)Cl)Cl)N	Diphenylmethanes	157.5746445
4,4'-Methylene-bis-(2-chloroaniline)|C10999	249.0344538	-1	[M+H-H2O]+	IBOFVQJTBBUKMU-UHFFFAOYSA-N	C13H12Cl2N2	C1=CC(=C(C=C1CC2=CC(=C(C=C2)N)Cl)Cl)N	Diphenylmethanes	153.7401569
4,4'-Methylene-bis-(2-chloroaniline)|C10999	289.0270538	-1	[M+Na]+	IBOFVQJTBBUKMU-UHFFFAOYSA-N	C13H12Cl2N2	C1=CC(=C(C=C1CC2=CC(=C(C=C2)N)Cl)Cl)N	Diphenylmethanes	162.1623939
4,4'-Methylene-bis-(2-chloroaniline)|C10999	284.0716538	-1	[M+NH4]+	IBOFVQJTBBUKMU-UHFFFAOYSA-N	C13H12Cl2N2	C1=CC(=C(C=C1CC2=CC(=C(C=C2)N)Cl)Cl)N	Diphenylmethanes	161.1371
Dichloran|C11000	206.9722828	-1	[M+H]+	BIXZHMJUSMUDOQ-UHFFFAOYSA-N	C6H4Cl2N2O2	C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-]	Nitrobenzenes	139.0150267
Dichloran|C11000	188.9616828	-1	[M+H-H2O]+	BIXZHMJUSMUDOQ-UHFFFAOYSA-N	C6H4Cl2N2O2	C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-]	Nitrobenzenes	134.9005015
Dichloran|C11000	228.9542828	-1	[M+Na]+	BIXZHMJUSMUDOQ-UHFFFAOYSA-N	C6H4Cl2N2O2	C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-]	Nitrobenzenes	143.9478497
Dichloran|C11000	223.9988828	-1	[M+NH4]+	BIXZHMJUSMUDOQ-UHFFFAOYSA-N	C6H4Cl2N2O2	C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-]	Nitrobenzenes	142.844461
2,6-Diethylaniline|C11001	150.1277496	-1	[M+H]+	FOYHNROGBXVLLX-UHFFFAOYSA-N	C10H15N	CCC1=C(C(=CC=C1)CC)N	Aniline and substituted anilines	132.3695073
2,6-Diethylaniline|C11001	132.1171496	-1	[M+H-H2O]+	FOYHNROGBXVLLX-UHFFFAOYSA-N	C10H15N	CCC1=C(C(=CC=C1)CC)N	Aniline and substituted anilines	127.8016291
2,6-Diethylaniline|C11001	172.1097496	-1	[M+Na]+	FOYHNROGBXVLLX-UHFFFAOYSA-N	C10H15N	CCC1=C(C(=CC=C1)CC)N	Aniline and substituted anilines	137.8598954
2,6-Diethylaniline|C11001	167.1543496	-1	[M+NH4]+	FOYHNROGBXVLLX-UHFFFAOYSA-N	C10H15N	CCC1=C(C(=CC=C1)CC)N	Aniline and substituted anilines	136.63042
Isofenphos|C11002	346.1236661	-1	[M+H]+	HOQADATXFBOEGG-UHFFFAOYSA-N	C15H24NO4PS	CCOP(=S)(NC(C)C)OC1=CC=CC=C1C(=O)OC(C)C	Benzoic acid esters	179.9307969
Isofenphos|C11002	328.1130661	-1	[M+H-H2O]+	HOQADATXFBOEGG-UHFFFAOYSA-N	C15H24NO4PS	CCOP(=S)(NC(C)C)OC1=CC=CC=C1C(=O)OC(C)C	Benzoic acid esters	177.395766
Isofenphos|C11002	368.1056661	-1	[M+Na]+	HOQADATXFBOEGG-UHFFFAOYSA-N	C15H24NO4PS	CCOP(=S)(NC(C)C)OC1=CC=CC=C1C(=O)OC(C)C	Benzoic acid esters	182.9350571
Isofenphos|C11002	363.1502661	-1	[M+NH4]+	HOQADATXFBOEGG-UHFFFAOYSA-N	C15H24NO4PS	CCOP(=S)(NC(C)C)OC1=CC=CC=C1C(=O)OC(C)C	Benzoic acid esters	182.2664571
2,4-Xylidine|C11003	122.0964494	-1	[M+H]+	CZZZABOKJQXEBO-UHFFFAOYSA-N	C8H11N	CC1=CC(=C(C=C1)N)C	m-Xylenes	122.7656463
2,4-Xylidine|C11003	104.0858494	-1	[M+H-H2O]+	CZZZABOKJQXEBO-UHFFFAOYSA-N	C8H11N	CC1=CC(=C(C=C1)N)C	m-Xylenes	117.9064782
2,4-Xylidine|C11003	144.0784494	-1	[M+Na]+	CZZZABOKJQXEBO-UHFFFAOYSA-N	C8H11N	CC1=CC(=C(C=C1)N)C	m-Xylenes	128.6138577
2,4-Xylidine|C11003	139.1230494	-1	[M+NH4]+	CZZZABOKJQXEBO-UHFFFAOYSA-N	C8H11N	CC1=CC(=C(C=C1)N)C	m-Xylenes	127.3035053
2,6-Dimethylaniline|C11004	122.0964494	-1	[M+H]+	UFFBMTHBGFGIHF-UHFFFAOYSA-N	C8H11N	CC1=C(C(=CC=C1)C)N	m-Xylenes	122.615307
2,6-Dimethylaniline|C11004	104.0858494	-1	[M+H-H2O]+	UFFBMTHBGFGIHF-UHFFFAOYSA-N	C8H11N	CC1=C(C(=CC=C1)C)N	m-Xylenes	117.7452094
2,6-Dimethylaniline|C11004	144.0784494	-1	[M+Na]+	UFFBMTHBGFGIHF-UHFFFAOYSA-N	C8H11N	CC1=C(C(=CC=C1)C)N	m-Xylenes	128.4768682
2,6-Dimethylaniline|C11004	139.1230494	-1	[M+NH4]+	UFFBMTHBGFGIHF-UHFFFAOYSA-N	C8H11N	CC1=C(C(=CC=C1)C)N	m-Xylenes	127.1635056
Isoproturon|C11005	207.1492133	-1	[M+H]+	PUIYMUZLKQOUOZ-UHFFFAOYSA-N	C12H18N2O	CC(C)C1=CC=C(C=C1)NC(=O)N(C)C	N-phenylureas	147.2232628
Isoproturon|C11005	189.1386133	-1	[M+H-H2O]+	PUIYMUZLKQOUOZ-UHFFFAOYSA-N	C12H18N2O	CC(C)C1=CC=C(C=C1)NC(=O)N(C)C	N-phenylureas	143.2910967
Isoproturon|C11005	229.1312133	-1	[M+Na]+	PUIYMUZLKQOUOZ-UHFFFAOYSA-N	C12H18N2O	CC(C)C1=CC=C(C=C1)NC(=O)N(C)C	N-phenylureas	151.9345942
Isoproturon|C11005	224.1758133	-1	[M+NH4]+	PUIYMUZLKQOUOZ-UHFFFAOYSA-N	C12H18N2O	CC(C)C1=CC=C(C=C1)NC(=O)N(C)C	N-phenylureas	150.8810285
2,4-Dinitrotoluene|C11006	183.0400567	-1	[M+H]+	RMBFBMJGBANMMK-UHFFFAOYSA-N	C7H6N2O4	CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]	Dinitrotoluenes	135.0456813
2,4-Dinitrotoluene|C11006	165.0294567	-1	[M+H-H2O]+	RMBFBMJGBANMMK-UHFFFAOYSA-N	C7H6N2O4	CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]	Dinitrotoluenes	130.7229128
2,4-Dinitrotoluene|C11006	205.0220567	-1	[M+Na]+	RMBFBMJGBANMMK-UHFFFAOYSA-N	C7H6N2O4	CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]	Dinitrotoluenes	140.2344383
2,4-Dinitrotoluene|C11006	200.0666567	-1	[M+NH4]+	RMBFBMJGBANMMK-UHFFFAOYSA-N	C7H6N2O4	CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]	Dinitrotoluenes	139.07319
Linuron|C11007	249.019233	-1	[M+H]+	XKJMBINCVNINCA-UHFFFAOYSA-N	C9H10Cl2N2O2	CN(C(=O)NC1=CC(=C(C=C1)Cl)Cl)OC	N-phenylureas	150.4695542
Linuron|C11007	231.008633	-1	[M+H-H2O]+	XKJMBINCVNINCA-UHFFFAOYSA-N	C9H10Cl2N2O2	CN(C(=O)NC1=CC(=C(C=C1)Cl)Cl)OC	N-phenylureas	146.8154754
Linuron|C11007	271.001233	-1	[M+Na]+	XKJMBINCVNINCA-UHFFFAOYSA-N	C9H10Cl2N2O2	CN(C(=O)NC1=CC(=C(C=C1)Cl)Cl)OC	N-phenylureas	154.8385044
Linuron|C11007	266.045833	-1	[M+NH4]+	XKJMBINCVNINCA-UHFFFAOYSA-N	C9H10Cl2N2O2	CN(C(=O)NC1=CC(=C(C=C1)Cl)Cl)OC	N-phenylureas	153.862399
2,6-Dinitrotoluene|C11008	183.0400567	-1	[M+H]+	XTRDKALNCIHHNI-UHFFFAOYSA-N	C7H6N2O4	CC1=C(C=CC=C1[N+](=O)[O-])[N+](=O)[O-]	Dinitrotoluenes	135.1551177
2,6-Dinitrotoluene|C11008	165.0294567	-1	[M+H-H2O]+	XTRDKALNCIHHNI-UHFFFAOYSA-N	C7H6N2O4	CC1=C(C=CC=C1[N+](=O)[O-])[N+](=O)[O-]	Dinitrotoluenes	130.8397744
2,6-Dinitrotoluene|C11008	205.0220567	-1	[M+Na]+	XTRDKALNCIHHNI-UHFFFAOYSA-N	C7H6N2O4	CC1=C(C=CC=C1[N+](=O)[O-])[N+](=O)[O-]	Dinitrotoluenes	140.3347764
2,6-Dinitrotoluene|C11008	200.0666567	-1	[M+NH4]+	XTRDKALNCIHHNI-UHFFFAOYSA-N	C7H6N2O4	CC1=C(C=CC=C1[N+](=O)[O-])[N+](=O)[O-]	Dinitrotoluenes	139.1755825
Chlorbromuron|C11009	292.9687174	-1	[M+H]+	NLYNUTMZTCLNOO-UHFFFAOYSA-N	C9H10BrClN2O2	CN(C(=O)NC1=CC(=C(C=C1)Br)Cl)OC	N-phenylureas	157.5307518
Chlorbromuron|C11009	274.9581174	-1	[M+H-H2O]+	NLYNUTMZTCLNOO-UHFFFAOYSA-N	C9H10BrClN2O2	CN(C(=O)NC1=CC(=C(C=C1)Br)Cl)OC	N-phenylureas	154.1030968
Chlorbromuron|C11009	314.9507174	-1	[M+Na]+	NLYNUTMZTCLNOO-UHFFFAOYSA-N	C9H10BrClN2O2	CN(C(=O)NC1=CC(=C(C=C1)Br)Cl)OC	N-phenylureas	161.6212533
Chlorbromuron|C11009	309.9953174	-1	[M+NH4]+	NLYNUTMZTCLNOO-UHFFFAOYSA-N	C9H10BrClN2O2	CN(C(=O)NC1=CC(=C(C=C1)Br)Cl)OC	N-phenylureas	160.7081121
2-Fluoroaniline|C11010	112.0557275	-1	[M+H]+	FTZQXOJYPFINKJ-UHFFFAOYSA-N	C6H6FN	C1=CC=C(C(=C1)N)F	Aniline and substituted anilines	123.3172631
2-Fluoroaniline|C11010	94.0451275	-1	[M+H-H2O]+	FTZQXOJYPFINKJ-UHFFFAOYSA-N	C6H6FN	C1=CC=C(C(=C1)N)F	Aniline and substituted anilines	118.3485638
2-Fluoroaniline|C11010	134.0377275	-1	[M+Na]+	FTZQXOJYPFINKJ-UHFFFAOYSA-N	C6H6FN	C1=CC=C(C(=C1)N)F	Aniline and substituted anilines	129.2999225
2-Fluoroaniline|C11010	129.0823275	-1	[M+NH4]+	FTZQXOJYPFINKJ-UHFFFAOYSA-N	C6H6FN	C1=CC=C(C(=C1)N)F	Aniline and substituted anilines	127.9591912
Metoxuron|C11011	229.0738554	-1	[M+H]+	DSRNRYQBBJQVCW-UHFFFAOYSA-N	C10H13ClN2O2	CN(C)C(=O)NC1=CC(=C(C=C1)OC)Cl	N-phenylureas	149.2074952
Metoxuron|C11011	211.0632554	-1	[M+H-H2O]+	DSRNRYQBBJQVCW-UHFFFAOYSA-N	C10H13ClN2O2	CN(C)C(=O)NC1=CC(=C(C=C1)OC)Cl	N-phenylureas	145.4505615
Metoxuron|C11011	251.0558554	-1	[M+Na]+	DSRNRYQBBJQVCW-UHFFFAOYSA-N	C10H13ClN2O2	CN(C)C(=O)NC1=CC(=C(C=C1)OC)Cl	N-phenylureas	153.7031024
Metoxuron|C11011	246.1004554	-1	[M+NH4]+	DSRNRYQBBJQVCW-UHFFFAOYSA-N	C10H13ClN2O2	CN(C)C(=O)NC1=CC(=C(C=C1)OC)Cl	N-phenylureas	152.6983405
Pencycuron|C11012	329.1415411	-1	[M+H]+	OGYFATSSENRIKG-UHFFFAOYSA-N	C19H21ClN2O	C1CCC(C1)N(CC2=CC=C(C=C2)Cl)C(=O)NC3=CC=CC=C3	Chlorobenzenes	177.2613499
Pencycuron|C11012	311.1309411	-1	[M+H-H2O]+	OGYFATSSENRIKG-UHFFFAOYSA-N	C19H21ClN2O	C1CCC(C1)N(CC2=CC=C(C=C2)Cl)C(=O)NC3=CC=CC=C3	Chlorobenzenes	174.2436733
Pencycuron|C11012	351.1235411	-1	[M+Na]+	OGYFATSSENRIKG-UHFFFAOYSA-N	C19H21ClN2O	C1CCC(C1)N(CC2=CC=C(C=C2)Cl)C(=O)NC3=CC=CC=C3	Chlorobenzenes	180.8517248
Pencycuron|C11012	346.1681411	-1	[M+NH4]+	OGYFATSSENRIKG-UHFFFAOYSA-N	C19H21ClN2O	C1CCC(C1)N(CC2=CC=C(C=C2)Cl)C(=O)NC3=CC=CC=C3	Chlorobenzenes	180.0512917
3-Fluoroaniline|C11013	112.0557275	-1	[M+H]+	QZVQQUVWFIZUBQ-UHFFFAOYSA-N	C6H6FN	C1=CC(=CC(=C1)F)N	Aniline and substituted anilines	123.081604
3-Fluoroaniline|C11013	94.0451275	-1	[M+H-H2O]+	QZVQQUVWFIZUBQ-UHFFFAOYSA-N	C6H6FN	C1=CC(=CC(=C1)F)N	Aniline and substituted anilines	118.1136266
3-Fluoroaniline|C11013	134.0377275	-1	[M+Na]+	QZVQQUVWFIZUBQ-UHFFFAOYSA-N	C6H6FN	C1=CC(=CC(=C1)F)N	Aniline and substituted anilines	129.0634069
3-Fluoroaniline|C11013	129.0823275	-1	[M+NH4]+	QZVQQUVWFIZUBQ-UHFFFAOYSA-N	C6H6FN	C1=CC(=CC(=C1)F)N	Aniline and substituted anilines	127.7228664
4-Fluoroaniline|C11014	112.0557275	-1	[M+H]+	KRZCOLNOCZKSDF-UHFFFAOYSA-N	C6H6FN	C1=CC(=CC=C1N)F	Aniline and substituted anilines	123.4552182
4-Fluoroaniline|C11014	94.0451275	-1	[M+H-H2O]+	KRZCOLNOCZKSDF-UHFFFAOYSA-N	C6H6FN	C1=CC(=CC=C1N)F	Aniline and substituted anilines	118.5046335
4-Fluoroaniline|C11014	134.0377275	-1	[M+Na]+	KRZCOLNOCZKSDF-UHFFFAOYSA-N	C6H6FN	C1=CC(=CC=C1N)F	Aniline and substituted anilines	129.4156953
4-Fluoroaniline|C11014	129.0823275	-1	[M+NH4]+	KRZCOLNOCZKSDF-UHFFFAOYSA-N	C6H6FN	C1=CC(=CC=C1N)F	Aniline and substituted anilines	128.0799713
Aldicarb|C11015	191.0848988	-1	[M+H]+	QGLZXHRNAYXIBU-WEVVVXLNSA-N	C7H14N2O2S	CC(C)(/C=N/OC(=O)NC)SC	Carboximidic acids and derivatives	140.6832115
Aldicarb|C11015	173.0742988	-1	[M+H-H2O]+	QGLZXHRNAYXIBU-WEVVVXLNSA-N	C7H14N2O2S	CC(C)(/C=N/OC(=O)NC)SC	Carboximidic acids and derivatives	137.1706984
Aldicarb|C11015	213.0668988	-1	[M+Na]+	QGLZXHRNAYXIBU-WEVVVXLNSA-N	C7H14N2O2S	CC(C)(/C=N/OC(=O)NC)SC	Carboximidic acids and derivatives	144.885334
Aldicarb|C11015	208.1114988	-1	[M+NH4]+	QGLZXHRNAYXIBU-WEVVVXLNSA-N	C7H14N2O2S	CC(C)(/C=N/OC(=O)NC)SC	Carboximidic acids and derivatives	143.9462669
Diphenylamine|C11016	170.0964494	-1	[M+H]+	DMBHHRLKUKUOEG-UHFFFAOYSA-N	C12H11N	C1=CC=C(C=C1)NC2=CC=CC=C2	Aniline and substituted anilines	136.7693131
Diphenylamine|C11016	152.0858494	-1	[M+H-H2O]+	DMBHHRLKUKUOEG-UHFFFAOYSA-N	C12H11N	C1=CC=C(C=C1)NC2=CC=CC=C2	Aniline and substituted anilines	132.2316501
Diphenylamine|C11016	192.0784494	-1	[M+Na]+	DMBHHRLKUKUOEG-UHFFFAOYSA-N	C12H11N	C1=CC=C(C=C1)NC2=CC=CC=C2	Aniline and substituted anilines	142.2213305
Diphenylamine|C11016	187.1230494	-1	[M+NH4]+	DMBHHRLKUKUOEG-UHFFFAOYSA-N	C12H11N	C1=CC=C(C=C1)NC2=CC=CC=C2	Aniline and substituted anilines	141.0006466
Kresoxim-methyl|C11017	314.1387082	-1	[M+H]+	ZOTBXTZVPHCKPN-HTXNQAPBSA-N	C18H19NO4	CC1=CC=CC=C1OCC2=CC=CC=C2/C(=N\OC)/C(=O)OC	Phenol ethers	173.6518588
Kresoxim-methyl|C11017	296.1281082	-1	[M+H-H2O]+	ZOTBXTZVPHCKPN-HTXNQAPBSA-N	C18H19NO4	CC1=CC=CC=C1OCC2=CC=CC=C2/C(=N\OC)/C(=O)OC	Phenol ethers	170.2941034
Kresoxim-methyl|C11017	336.1207082	-1	[M+Na]+	ZOTBXTZVPHCKPN-HTXNQAPBSA-N	C18H19NO4	CC1=CC=CC=C1OCC2=CC=CC=C2/C(=N\OC)/C(=O)OC	Phenol ethers	177.6577025
Kresoxim-methyl|C11017	331.1653082	-1	[M+NH4]+	ZOTBXTZVPHCKPN-HTXNQAPBSA-N	C18H19NO4	CC1=CC=CC=C1OCC2=CC=CC=C2/C(=N\OC)/C(=O)OC	Phenol ethers	176.7635792
Azinphos-methyl|C11018	318.01307	-1	[M+H]+	CJJOSEISRRTUQB-UHFFFAOYSA-N	C10H12N3O3PS2	COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1	Benzotriazine organothiophosphates	161.3079937
Azinphos-methyl|C11018	300.00247	-1	[M+H-H2O]+	CJJOSEISRRTUQB-UHFFFAOYSA-N	C10H12N3O3PS2	COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1	Benzotriazine organothiophosphates	158.5381353
Azinphos-methyl|C11018	339.99507	-1	[M+Na]+	CJJOSEISRRTUQB-UHFFFAOYSA-N	C10H12N3O3PS2	COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1	Benzotriazine organothiophosphates	164.5981208
Azinphos-methyl|C11018	335.03967	-1	[M+NH4]+	CJJOSEISRRTUQB-UHFFFAOYSA-N	C10H12N3O3PS2	COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1	Benzotriazine organothiophosphates	163.8651559
Pendimethalin|C11019	282.1448562	-1	[M+H]+	CHIFOSRWCNZCFN-UHFFFAOYSA-N	C13H19N3O4	CCC(CC)NC1=C(C=C(C(=C1[N+](=O)[O-])C)C)[N+](=O)[O-]	Dinitroanilines	164.6306504
Pendimethalin|C11019	264.1342562	-1	[M+H-H2O]+	CHIFOSRWCNZCFN-UHFFFAOYSA-N	C13H19N3O4	CCC(CC)NC1=C(C=C(C(=C1[N+](=O)[O-])C)C)[N+](=O)[O-]	Dinitroanilines	161.3592559
Pendimethalin|C11019	304.1268562	-1	[M+Na]+	CHIFOSRWCNZCFN-UHFFFAOYSA-N	C13H19N3O4	CCC(CC)NC1=C(C=C(C(=C1[N+](=O)[O-])C)C)[N+](=O)[O-]	Dinitroanilines	168.5326753
Pendimethalin|C11019	299.1714562	-1	[M+NH4]+	CHIFOSRWCNZCFN-UHFFFAOYSA-N	C13H19N3O4	CCC(CC)NC1=C(C=C(C(=C1[N+](=O)[O-])C)C)[N+](=O)[O-]	Dinitroanilines	167.6618047
2,4-DP|C11020	234.9923495	-1	[M+H]+	MZHCENGPTKEIGP-UHFFFAOYSA-N	C9H8Cl2O3	CC(C(=O)O)OC1=C(C=C(C=C1)Cl)Cl	2-phenoxypropionic acids	146.6475123
2,4-DP|C11020	216.9817495	-1	[M+H-H2O]+	MZHCENGPTKEIGP-UHFFFAOYSA-N	C9H8Cl2O3	CC(C(=O)O)OC1=C(C=C(C=C1)Cl)Cl	2-phenoxypropionic acids	142.873471
2,4-DP|C11020	256.9743495	-1	[M+Na]+	MZHCENGPTKEIGP-UHFFFAOYSA-N	C9H8Cl2O3	CC(C(=O)O)OC1=C(C=C(C=C1)Cl)Cl	2-phenoxypropionic acids	151.1633832
2,4-DP|C11020	252.0189495	-1	[M+NH4]+	MZHCENGPTKEIGP-UHFFFAOYSA-N	C9H8Cl2O3	CC(C(=O)O)OC1=C(C=C(C=C1)Cl)Cl	2-phenoxypropionic acids	150.1541125
Diclofop methyl|C11021	341.0342144	-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	173.821867
Diclofop methyl|C11021	323.0236144	-1	[M+H-H2O]+	BACHBFVBHLGWSL-UHFFFAOYSA-N	C16H14Cl2O4	CC(C(=O)OC)OC1=CC=C(C=C1)OC2=C(C=C(C=C2)Cl)Cl	Diphenylethers	170.8207988
Diclofop methyl|C11021	363.0162144	-1	[M+Na]+	BACHBFVBHLGWSL-UHFFFAOYSA-N	C16H14Cl2O4	CC(C(=O)OC)OC1=CC=C(C=C1)OC2=C(C=C(C=C2)Cl)Cl	Diphenylethers	177.3910833
Diclofop methyl|C11021	358.0608144	-1	[M+NH4]+	BACHBFVBHLGWSL-UHFFFAOYSA-N	C16H14Cl2O4	CC(C(=O)OC)OC1=CC=C(C=C1)OC2=C(C=C(C=C2)Cl)Cl	Diphenylethers	176.5955039
Butamifos|C11022	333.103265	-1	[M+H]+	OEYOMNZEMCPTKN-UHFFFAOYSA-N	C13H21N2O4PS	CCC(C)NP(=S)(OCC)OC1=C(C=CC(=C1)C)[N+](=O)[O-]	Nitrobenzenes	174.1692468
Butamifos|C11022	315.092665	-1	[M+H-H2O]+	OEYOMNZEMCPTKN-UHFFFAOYSA-N	C13H21N2O4PS	CCC(C)NP(=S)(OCC)OC1=C(C=CC(=C1)C)[N+](=O)[O-]	Nitrobenzenes	171.4373203
Butamifos|C11022	355.085265	-1	[M+Na]+	OEYOMNZEMCPTKN-UHFFFAOYSA-N	C13H21N2O4PS	CCC(C)NP(=S)(OCC)OC1=C(C=CC(=C1)C)[N+](=O)[O-]	Nitrobenzenes	177.4134887
Butamifos|C11022	350.129865	-1	[M+NH4]+	OEYOMNZEMCPTKN-UHFFFAOYSA-N	C13H21N2O4PS	CCC(C)NP(=S)(OCC)OC1=C(C=CC(=C1)C)[N+](=O)[O-]	Nitrobenzenes	176.6908261
O-Ethyl-O-(5-methyl-4-nitrophenyl)(1-methylpropyl)phosphoramidothioate|C11023	333.103265	-1	[M+H]+	QTPNBILFQRXLNR-UHFFFAOYSA-N	C13H21N2O4PS	CCC(C)NP(=S)(OCC)OC1=CC(=C(C=C1)[N+](=O)[O-])C	Nitrobenzenes	174.9211176
O-Ethyl-O-(5-methyl-4-nitrophenyl)(1-methylpropyl)phosphoramidothioate|C11023	315.092665	-1	[M+H-H2O]+	QTPNBILFQRXLNR-UHFFFAOYSA-N	C13H21N2O4PS	CCC(C)NP(=S)(OCC)OC1=CC(=C(C=C1)[N+](=O)[O-])C	Nitrobenzenes	172.2251338
O-Ethyl-O-(5-methyl-4-nitrophenyl)(1-methylpropyl)phosphoramidothioate|C11023	355.085265	-1	[M+Na]+	QTPNBILFQRXLNR-UHFFFAOYSA-N	C13H21N2O4PS	CCC(C)NP(=S)(OCC)OC1=CC(=C(C=C1)[N+](=O)[O-])C	Nitrobenzenes	178.1215142
O-Ethyl-O-(5-methyl-4-nitrophenyl)(1-methylpropyl)phosphoramidothioate|C11023	350.129865	-1	[M+NH4]+	QTPNBILFQRXLNR-UHFFFAOYSA-N	C13H21N2O4PS	CCC(C)NP(=S)(OCC)OC1=CC(=C(C=C1)[N+](=O)[O-])C	Nitrobenzenes	177.4087328
Fenoxaprop-ethyl|C11024	362.0790004	-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	182.4335809
Fenoxaprop-ethyl|C11024	344.0684004	-1	[M+H-H2O]+	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	179.630708
Fenoxaprop-ethyl|C11024	384.0610004	-1	[M+Na]+	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	185.7609911
Fenoxaprop-ethyl|C11024	379.1056004	-1	[M+NH4]+	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	185.0199077
Coumaphos|C11025	363.0217591	-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	175.4530079
Coumaphos|C11025	345.0111591	-1	[M+H-H2O]+	BXNANOICGRISHX-UHFFFAOYSA-N	C14H16ClO5PS	CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C	Coumarins and derivatives	172.6417915
Coumaphos|C11025	385.0037591	-1	[M+Na]+	BXNANOICGRISHX-UHFFFAOYSA-N	C14H16ClO5PS	CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C	Coumarins and derivatives	178.7920667
Coumaphos|C11025	380.0483591	-1	[M+NH4]+	BXNANOICGRISHX-UHFFFAOYSA-N	C14H16ClO5PS	CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C	Coumarins and derivatives	178.0482166
Coumaphos anti-dimer|C11026	725.0362181	-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	249.5764439
Coumaphos anti-dimer|C11026	707.0256181	-1	[M+H-H2O]+	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	249.1406072
Coumaphos anti-dimer|C11026	747.0182181	-1	[M+Na]+	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	250.0399985
Coumaphos anti-dimer|C11026	742.0628181	-1	[M+NH4]+	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	249.9420387
Phosalone|C11028	367.9941644	-1	[M+H]+	IOUNQDKNJZEDEP-UHFFFAOYSA-N	C12H15ClNO4PS2	CCOP(=S)(OCC)SCN1C2=C(C=C(C=C2)Cl)OC1=O	Benzoxazolones	170.6617205
Phosalone|C11028	349.9835644	-1	[M+H-H2O]+	IOUNQDKNJZEDEP-UHFFFAOYSA-N	C12H15ClNO4PS2	CCOP(=S)(OCC)SCN1C2=C(C=C(C=C2)Cl)OC1=O	Benzoxazolones	168.3114616
Phosalone|C11028	389.9761644	-1	[M+Na]+	IOUNQDKNJZEDEP-UHFFFAOYSA-N	C12H15ClNO4PS2	CCOP(=S)(OCC)SCN1C2=C(C=C(C=C2)Cl)OC1=O	Benzoxazolones	173.4403807
Phosalone|C11028	385.0207644	-1	[M+NH4]+	IOUNQDKNJZEDEP-UHFFFAOYSA-N	C12H15ClNO4PS2	CCOP(=S)(OCC)SCN1C2=C(C=C(C=C2)Cl)OC1=O	Benzoxazolones	172.8226408
Fluazifop butyl|C11029	384.1417429	-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	189.3576793
Fluazifop butyl|C11029	366.1311429	-1	[M+H-H2O]+	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	186.8122209
Fluazifop butyl|C11029	406.1237429	-1	[M+Na]+	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	192.371639
Fluazifop butyl|C11029	401.1683429	-1	[M+NH4]+	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	191.7011404
Quinalphos|C11030	299.0614001	-1	[M+H]+	JYQUHIFYBATCCY-UHFFFAOYSA-N	C12H15N2O3PS	CCOP(=S)(OCC)OC1=NC2=CC=CC=C2N=C1	Quinoxalines	164.0769546
Quinalphos|C11030	281.0508001	-1	[M+H-H2O]+	JYQUHIFYBATCCY-UHFFFAOYSA-N	C12H15N2O3PS	CCOP(=S)(OCC)OC1=NC2=CC=CC=C2N=C1	Quinoxalines	160.9372386
Quinalphos|C11030	321.0434001	-1	[M+Na]+	JYQUHIFYBATCCY-UHFFFAOYSA-N	C12H15N2O3PS	CCOP(=S)(OCC)OC1=NC2=CC=CC=C2N=C1	Quinoxalines	167.8174015
Quinalphos|C11030	316.0880001	-1	[M+NH4]+	JYQUHIFYBATCCY-UHFFFAOYSA-N	C12H15N2O3PS	CCOP(=S)(OCC)OC1=NC2=CC=CC=C2N=C1	Quinoxalines	166.9830345
Haloxyfop methyl|C11031	376.0558203	-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	180.8355663
Haloxyfop methyl|C11031	358.0452203	-1	[M+H-H2O]+	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	178.0452474
Haloxyfop methyl|C11031	398.0378203	-1	[M+Na]+	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	184.1468551
Haloxyfop methyl|C11031	393.0824203	-1	[M+NH4]+	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	183.4094814
Trichlopyr|C11032	255.9329761	-1	[M+H]+	REEQLXCGVXDJSQ-UHFFFAOYSA-N	C7H4Cl3NO3	C1=C(C(=NC(=C1Cl)Cl)OCC(=O)O)Cl	Polyhalopyridines	147.1467468
Trichlopyr|C11032	237.9223761	-1	[M+H-H2O]+	REEQLXCGVXDJSQ-UHFFFAOYSA-N	C7H4Cl3NO3	C1=C(C(=NC(=C1Cl)Cl)OCC(=O)O)Cl	Polyhalopyridines	143.4007604
Trichlopyr|C11032	277.9149761	-1	[M+Na]+	REEQLXCGVXDJSQ-UHFFFAOYSA-N	C7H4Cl3NO3	C1=C(C(=NC(=C1Cl)Cl)OCC(=O)O)Cl	Polyhalopyridines	151.6273564
Trichlopyr|C11032	272.9595761	-1	[M+NH4]+	REEQLXCGVXDJSQ-UHFFFAOYSA-N	C7H4Cl3NO3	C1=C(C(=NC(=C1Cl)Cl)OCC(=O)O)Cl	Polyhalopyridines	150.6261304
1-Aminomethylphosphonic acid|C11033	112.0158297	-1	[M+H]+	MGRVRXRGTBOSHW-UHFFFAOYSA-N	CH6NO3P	C(N)P(=O)(O)O	Organic phosphonic acids	129.6219889
1-Aminomethylphosphonic acid|C11033	94.0052297	-1	[M+H-H2O]+	MGRVRXRGTBOSHW-UHFFFAOYSA-N	CH6NO3P	C(N)P(=O)(O)O	Organic phosphonic acids	125.4551115
1-Aminomethylphosphonic acid|C11033	133.9978297	-1	[M+Na]+	MGRVRXRGTBOSHW-UHFFFAOYSA-N	CH6NO3P	C(N)P(=O)(O)O	Organic phosphonic acids	134.6291132
1-Aminomethylphosphonic acid|C11033	129.0424297	-1	[M+NH4]+	MGRVRXRGTBOSHW-UHFFFAOYSA-N	CH6NO3P	C(N)P(=O)(O)O	Organic phosphonic acids	133.5079844
MK-129|C11034	368.1048213	-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	184.7964276
MK-129|C11034	350.0942213	-1	[M+H-H2O]+	ZHKWNOGSHWXSDY-UHFFFAOYSA-N	C21H18ClNO3	C1CCC2=C(C1)C(=O)N(C2=O)C3=CC=C(C=C3)OCC4=CC=C(C=C4)Cl	Phenylpyrrolines	182.1363422
MK-129|C11034	390.0868213	-1	[M+Na]+	ZHKWNOGSHWXSDY-UHFFFAOYSA-N	C21H18ClNO3	C1CCC2=C(C1)C(=O)N(C2=O)C3=CC=C(C=C3)OCC4=CC=C(C=C4)Cl	Phenylpyrrolines	187.9502012
MK-129|C11034	385.1314213	-1	[M+NH4]+	ZHKWNOGSHWXSDY-UHFFFAOYSA-N	C21H18ClNO3	C1CCC2=C(C1)C(=O)N(C2=O)C3=CC=C(C=C3)OCC4=CC=C(C=C4)Cl	Phenylpyrrolines	187.2481966
Flumioxazin|C11035	355.1088853	-1	[M+H]+	FOUWCSDKDDHKQP-UHFFFAOYSA-N	C19H15FN2O4	C#CCN1C(=O)COC2=CC(=C(C=C21)N3C(=O)C4=C(C3=O)CCCC4)F	Benzoxazinones	179.4234392
Flumioxazin|C11035	337.0982853	-1	[M+H-H2O]+	FOUWCSDKDDHKQP-UHFFFAOYSA-N	C19H15FN2O4	C#CCN1C(=O)COC2=CC(=C(C=C21)N3C(=O)C4=C(C3=O)CCCC4)F	Benzoxazinones	176.5890044
Flumioxazin|C11035	377.0908853	-1	[M+Na]+	FOUWCSDKDDHKQP-UHFFFAOYSA-N	C19H15FN2O4	C#CCN1C(=O)COC2=CC(=C(C=C21)N3C(=O)C4=C(C3=O)CCCC4)F	Benzoxazinones	182.7899265
Flumioxazin|C11035	372.1354853	-1	[M+NH4]+	FOUWCSDKDDHKQP-UHFFFAOYSA-N	C19H15FN2O4	C#CCN1C(=O)COC2=CC(=C(C=C21)N3C(=O)C4=C(C3=O)CCCC4)F	Benzoxazinones	182.0399818
Bromobenzene|C11036	156.9647623	-1	[M+H]+	QARVLSVVCXYDNA-UHFFFAOYSA-N	C6H5Br	C1=CC=C(C=C1)Br	Bromobenzenes	129.7124231
Bromobenzene|C11036	138.9541623	-1	[M+H-H2O]+	QARVLSVVCXYDNA-UHFFFAOYSA-N	C6H5Br	C1=CC=C(C=C1)Br	Bromobenzenes	124.864655
Bromobenzene|C11036	178.9467623	-1	[M+Na]+	QARVLSVVCXYDNA-UHFFFAOYSA-N	C6H5Br	C1=CC=C(C=C1)Br	Bromobenzenes	135.5443346
Bromobenzene|C11036	173.9913623	-1	[M+NH4]+	QARVLSVVCXYDNA-UHFFFAOYSA-N	C6H5Br	C1=CC=C(C=C1)Br	Bromobenzenes	134.2378834
Chlorothalonil|C11037	264.8888587	-1	[M+H]+	CRQQGFGUEAVUIL-UHFFFAOYSA-N	C8Cl4N2	C(#N)C1=C(C(=C(C(=C1Cl)Cl)Cl)C#N)Cl	Benzonitriles	144.1344202
Chlorothalonil|C11037	246.8782587	-1	[M+H-H2O]+	CRQQGFGUEAVUIL-UHFFFAOYSA-N	C8Cl4N2	C(#N)C1=C(C(=C(C(=C1Cl)Cl)Cl)C#N)Cl	Benzonitriles	140.4226436
Chlorothalonil|C11037	286.8708587	-1	[M+Na]+	CRQQGFGUEAVUIL-UHFFFAOYSA-N	C8Cl4N2	C(#N)C1=C(C(=C(C(=C1Cl)Cl)Cl)C#N)Cl	Benzonitriles	148.573252
Chlorothalonil|C11037	281.9154587	-1	[M+NH4]+	CRQQGFGUEAVUIL-UHFFFAOYSA-N	C8Cl4N2	C(#N)C1=C(C(=C(C(=C1Cl)Cl)Cl)C#N)Cl	Benzonitriles	147.581445
2'-Deoxy-5-hydroxymethylcytidine-5'-diphosphate|C11038	418.0411318	-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	185.353726
2'-Deoxy-5-hydroxymethylcytidine-5'-diphosphate|C11038	400.0305318	-1	[M+H-H2O]+	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	182.9413403
2'-Deoxy-5-hydroxymethylcytidine-5'-diphosphate|C11038	440.0231318	-1	[M+Na]+	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	188.2036582
2'-Deoxy-5-hydroxymethylcytidine-5'-diphosphate|C11038	435.0677318	-1	[M+NH4]+	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	187.5702861
2'-Deoxy-5-hydroxymethylcytidine-5'-triphosphate|C11039	498.0074623	-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	196.6525046
2'-Deoxy-5-hydroxymethylcytidine-5'-triphosphate|C11039	479.9968623	-1	[M+H-H2O]+	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	194.7871493
2'-Deoxy-5-hydroxymethylcytidine-5'-triphosphate|C11039	519.9894623	-1	[M+Na]+	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	198.8358719
2'-Deoxy-5-hydroxymethylcytidine-5'-triphosphate|C11039	515.0340623	-1	[M+NH4]+	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	198.3526427
Dichlobenil|C11040	171.9715545	-1	[M+H]+	YOYAIZYFCNQIRF-UHFFFAOYSA-N	C7H3Cl2N	C1=CC(=C(C(=C1)Cl)C#N)Cl	Dichlorobenzenes	130.4654633
Dichlobenil|C11040	153.9609545	-1	[M+H-H2O]+	YOYAIZYFCNQIRF-UHFFFAOYSA-N	C7H3Cl2N	C1=CC(=C(C(=C1)Cl)C#N)Cl	Dichlorobenzenes	125.9735124
Dichlobenil|C11040	193.9535545	-1	[M+Na]+	YOYAIZYFCNQIRF-UHFFFAOYSA-N	C7H3Cl2N	C1=CC(=C(C(=C1)Cl)C#N)Cl	Dichlorobenzenes	135.8613457
Dichlobenil|C11040	188.9981545	-1	[M+NH4]+	YOYAIZYFCNQIRF-UHFFFAOYSA-N	C7H3Cl2N	C1=CC(=C(C(=C1)Cl)C#N)Cl	Dichlorobenzenes	134.6533484
Chlorthiamid|C11041	205.9592756	-1	[M+H]+	KGKGSIUWJCAFPX-UHFFFAOYSA-N	C7H5Cl2NS	C1=CC(=C(C(=C1)Cl)C(=S)N)Cl	Dichlorobenzenes	137.2877904
Chlorthiamid|C11041	187.9486756	-1	[M+H-H2O]+	KGKGSIUWJCAFPX-UHFFFAOYSA-N	C7H5Cl2NS	C1=CC(=C(C(=C1)Cl)C(=S)N)Cl	Dichlorobenzenes	133.0999406
Chlorthiamid|C11041	227.9412756	-1	[M+Na]+	KGKGSIUWJCAFPX-UHFFFAOYSA-N	C7H5Cl2NS	C1=CC(=C(C(=C1)Cl)C(=S)N)Cl	Dichlorobenzenes	142.3102086
Chlorthiamid|C11041	222.9858756	-1	[M+NH4]+	KGKGSIUWJCAFPX-UHFFFAOYSA-N	C7H5Cl2NS	C1=CC(=C(C(=C1)Cl)C(=S)N)Cl	Dichlorobenzenes	141.1866142
Hexachlorobenzene|C11042	282.8204161	-1	[M+H]+	CKAPSXZOOQJIBF-UHFFFAOYSA-N	C6Cl6	C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)Cl	Chlorobenzenes	141.2674884
Hexachlorobenzene|C11042	264.8098161	-1	[M+H-H2O]+	CKAPSXZOOQJIBF-UHFFFAOYSA-N	C6Cl6	C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)Cl	Chlorobenzenes	137.5710313
Hexachlorobenzene|C11042	304.8024161	-1	[M+Na]+	CKAPSXZOOQJIBF-UHFFFAOYSA-N	C6Cl6	C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)Cl	Chlorobenzenes	145.687377
Hexachlorobenzene|C11042	299.8470161	-1	[M+NH4]+	CKAPSXZOOQJIBF-UHFFFAOYSA-N	C6Cl6	C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)Cl	Chlorobenzenes	144.6998624
Methoxychlor|C11043	345.0210629	-1	[M+H]+	IAKOZHOLGAGEJT-UHFFFAOYSA-N	C16H15Cl3O2	COC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC)C(Cl)(Cl)Cl	Diphenylmethanes	173.3277578
Methoxychlor|C11043	327.0104629	-1	[M+H-H2O]+	IAKOZHOLGAGEJT-UHFFFAOYSA-N	C16H15Cl3O2	COC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC)C(Cl)(Cl)Cl	Diphenylmethanes	170.138597
Methoxychlor|C11043	367.0030629	-1	[M+Na]+	IAKOZHOLGAGEJT-UHFFFAOYSA-N	C16H15Cl3O2	COC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC)C(Cl)(Cl)Cl	Diphenylmethanes	177.1268695
Methoxychlor|C11043	362.0476629	-1	[M+NH4]+	IAKOZHOLGAGEJT-UHFFFAOYSA-N	C16H15Cl3O2	COC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC)C(Cl)(Cl)Cl	Diphenylmethanes	176.2794364
2,2',4,4',5-Pentachlorodiphenyl ether|C11044	340.8856032	-1	[M+H]+	AVURWLKSFZBANQ-UHFFFAOYSA-N	C12H5Cl5O	C1=CC(=C(C=C1Cl)Cl)OC2=CC(=C(C=C2Cl)Cl)Cl	NA	159.4466924
2,2',4,4',5-Pentachlorodiphenyl ether|C11044	322.8750032	-1	[M+H-H2O]+	AVURWLKSFZBANQ-UHFFFAOYSA-N	C12H5Cl5O	C1=CC(=C(C=C1Cl)Cl)OC2=CC(=C(C=C2Cl)Cl)Cl	NA	156.2240521
2,2',4,4',5-Pentachlorodiphenyl ether|C11044	362.8676032	-1	[M+Na]+	AVURWLKSFZBANQ-UHFFFAOYSA-N	C12H5Cl5O	C1=CC(=C(C=C1Cl)Cl)OC2=CC(=C(C=C2Cl)Cl)Cl	NA	163.286801
2,2',4,4',5-Pentachlorodiphenyl ether|C11044	357.9122032	-1	[M+NH4]+	AVURWLKSFZBANQ-UHFFFAOYSA-N	C12H5Cl5O	C1=CC(=C(C=C1Cl)Cl)OC2=CC(=C(C=C2Cl)Cl)Cl	NA	162.4301148
Aspartame|C11045	295.1288718	-1	[M+H]+	IAOZJIPTCAWIRG-QWRGUYRKSA-N	C14H18N2O5	COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)N	Peptides	168.4623408
Aspartame|C11045	277.1182718	-1	[M+H-H2O]+	IAOZJIPTCAWIRG-QWRGUYRKSA-N	C14H18N2O5	COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)N	Peptides	165.3117038
Aspartame|C11045	317.1108718	-1	[M+Na]+	IAOZJIPTCAWIRG-QWRGUYRKSA-N	C14H18N2O5	COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)N	Peptides	172.2161881
Aspartame|C11045	312.1554718	-1	[M+NH4]+	IAOZJIPTCAWIRG-QWRGUYRKSA-N	C14H18N2O5	COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)N	Peptides	171.3787939
Azadirachtinin|C11047	721.2702357	-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	245.9497731
Azadirachtinin|C11047	703.2596357	-1	[M+H-H2O]+	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	245.4314547
Azadirachtinin|C11047	743.2522357	-1	[M+Na]+	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	246.51129
Azadirachtinin|C11047	738.2968357	-1	[M+NH4]+	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	246.3915071
Brassicanal A|C11048	192.047785	-1	[M+H]+	QSSMEVWVRIEBSR-UHFFFAOYSA-N	C10H9NOS	CSC1=C(C2=CC=CC=C2N1)C=O	Indoles	138.9195729
Brassicanal A|C11048	174.037185	-1	[M+H-H2O]+	QSSMEVWVRIEBSR-UHFFFAOYSA-N	C10H9NOS	CSC1=C(C2=CC=CC=C2N1)C=O	Indoles	134.6125978
Brassicanal A|C11048	214.029785	-1	[M+Na]+	QSSMEVWVRIEBSR-UHFFFAOYSA-N	C10H9NOS	CSC1=C(C2=CC=CC=C2N1)C=O	Indoles	144.0881116
Brassicanal A|C11048	209.074385	-1	[M+NH4]+	QSSMEVWVRIEBSR-UHFFFAOYSA-N	C10H9NOS	CSC1=C(C2=CC=CC=C2N1)C=O	Indoles	142.9315105
25-Hydroxy-24-epi-brassinolide|C11050	497.3473043	-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	218.9547165
25-Hydroxy-24-epi-brassinolide|C11050	479.3367043	-1	[M+H-H2O]+	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	217.388149
25-Hydroxy-24-epi-brassinolide|C11050	519.3293043	-1	[M+Na]+	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	220.7858325
25-Hydroxy-24-epi-brassinolide|C11050	514.3739043	-1	[M+NH4]+	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	220.3808143
26-Hydroxy-24-epi-brassinolide|C11051	497.3473043	-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	219.894499
26-Hydroxy-24-epi-brassinolide|C11051	479.3367043	-1	[M+H-H2O]+	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	218.314276
26-Hydroxy-24-epi-brassinolide|C11051	519.3293043	-1	[M+Na]+	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	221.7422607
26-Hydroxy-24-epi-brassinolide|C11051	514.3739043	-1	[M+NH4]+	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	221.3334923
7-Ethoxycoumarin|C11052	191.0702943	-1	[M+H]+	LIFAQMGORKPVDH-UHFFFAOYSA-N	C11H10O3	CCOC1=CC2=C(C=C1)C=CC(=O)O2	Coumarins and derivatives	139.0433476
7-Ethoxycoumarin|C11052	173.0596943	-1	[M+H-H2O]+	LIFAQMGORKPVDH-UHFFFAOYSA-N	C11H10O3	CCOC1=CC2=C(C=C1)C=CC(=O)O2	Coumarins and derivatives	134.599326
7-Ethoxycoumarin|C11052	213.0522943	-1	[M+Na]+	LIFAQMGORKPVDH-UHFFFAOYSA-N	C11H10O3	CCOC1=CC2=C(C=C1)C=CC(=O)O2	Coumarins and derivatives	144.3793058
7-Ethoxycoumarin|C11052	208.0968943	-1	[M+NH4]+	LIFAQMGORKPVDH-UHFFFAOYSA-N	C11H10O3	CCOC1=CC2=C(C=C1)C=CC(=O)O2	Coumarins and derivatives	143.1849512
9,10-Dihydrokadsurenone|C11053	359.1853241	-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	188.4060428
9,10-Dihydrokadsurenone|C11053	341.1747241	-1	[M+H-H2O]+	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	185.391792
9,10-Dihydrokadsurenone|C11053	381.1673241	-1	[M+Na]+	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	191.9948287
9,10-Dihydrokadsurenone|C11053	376.2119241	-1	[M+NH4]+	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	191.194502
Spinosyn A|C11054	732.4681478	-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	265.6775235
Spinosyn A|C11054	714.4575478	-1	[M+H-H2O]+	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	265.2574082
Spinosyn A|C11054	754.4501478	-1	[M+Na]+	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	266.1295059
Spinosyn A|C11054	749.4947478	-1	[M+NH4]+	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	266.0334257
Spinosyn B|C11055	718.4524977	-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	263.1526414
Spinosyn B|C11055	700.4418977	-1	[M+H-H2O]+	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	262.6908104
Spinosyn B|C11055	740.4344977	-1	[M+Na]+	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	263.6526388
Spinosyn B|C11055	735.4790977	-1	[M+NH4]+	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	263.5460134
Spinosyn D|C11056	746.4837979	-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	268.1302016
Spinosyn D|C11056	728.4731979	-1	[M+H-H2O]+	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	267.7517338
Spinosyn D|C11056	768.4657979	-1	[M+Na]+	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	268.5336611
Spinosyn D|C11056	763.5103979	-1	[M+NH4]+	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	268.4482974
3,4,3',4'-Tetrachlorobiphenyl|C11057	290.929661	-1	[M+H]+	UQMGJOKDKOLIDP-UHFFFAOYSA-N	C12H6Cl4	C1=CC(=C(C=C1C2=CC(=C(C=C2)Cl)Cl)Cl)Cl	Polychlorinated biphenyls	153.1755066
3,4,3',4'-Tetrachlorobiphenyl|C11057	272.919061	-1	[M+H-H2O]+	UQMGJOKDKOLIDP-UHFFFAOYSA-N	C12H6Cl4	C1=CC(=C(C=C1C2=CC(=C(C=C2)Cl)Cl)Cl)Cl	Polychlorinated biphenyls	149.4118715
3,4,3',4'-Tetrachlorobiphenyl|C11057	312.911661	-1	[M+Na]+	UQMGJOKDKOLIDP-UHFFFAOYSA-N	C12H6Cl4	C1=CC(=C(C=C1C2=CC(=C(C=C2)Cl)Cl)Cl)Cl	Polychlorinated biphenyls	157.6764871
3,4,3',4'-Tetrachlorobiphenyl|C11057	307.956261	-1	[M+NH4]+	UQMGJOKDKOLIDP-UHFFFAOYSA-N	C12H6Cl4	C1=CC(=C(C=C1C2=CC(=C(C=C2)Cl)Cl)Cl)Cl	Polychlorinated biphenyls	156.6707786
1,2,3,4-Tetrachlorodibenzodioxin|C11058	320.9038401	-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	158.0123618
1,2,3,4-Tetrachlorodibenzodioxin|C11058	302.8932401	-1	[M+H-H2O]+	DJHHDLMTUOLVHY-UHFFFAOYSA-N	C12H4Cl4O2	C1=CC=C2C(=C1)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl	Chlorinated dibenzo-p-dioxins	154.5933383
1,2,3,4-Tetrachlorodibenzodioxin|C11058	342.8858401	-1	[M+Na]+	DJHHDLMTUOLVHY-UHFFFAOYSA-N	C12H4Cl4O2	C1=CC=C2C(=C1)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl	Chlorinated dibenzo-p-dioxins	162.0920017
1,2,3,4-Tetrachlorodibenzodioxin|C11058	337.9304401	-1	[M+NH4]+	DJHHDLMTUOLVHY-UHFFFAOYSA-N	C12H4Cl4O2	C1=CC=C2C(=C1)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl	Chlorinated dibenzo-p-dioxins	161.1813381
1,3,6,8-Tetrachlorodibenzo-p-dioxin|C11059	320.9038401	-1	[M+H]+	OTQFXRBLGNEOGH-UHFFFAOYSA-N	C12H4Cl4O2	C1=C(C=C2C(=C1Cl)OC3=CC(=CC(=C3O2)Cl)Cl)Cl	Chlorinated dibenzo-p-dioxins	158.4205763
1,3,6,8-Tetrachlorodibenzo-p-dioxin|C11059	302.8932401	-1	[M+H-H2O]+	OTQFXRBLGNEOGH-UHFFFAOYSA-N	C12H4Cl4O2	C1=C(C=C2C(=C1Cl)OC3=CC(=CC(=C3O2)Cl)Cl)Cl	Chlorinated dibenzo-p-dioxins	155.0394575
1,3,6,8-Tetrachlorodibenzo-p-dioxin|C11059	342.8858401	-1	[M+Na]+	OTQFXRBLGNEOGH-UHFFFAOYSA-N	C12H4Cl4O2	C1=C(C=C2C(=C1Cl)OC3=CC(=CC(=C3O2)Cl)Cl)Cl	Chlorinated dibenzo-p-dioxins	162.4539352
1,3,6,8-Tetrachlorodibenzo-p-dioxin|C11059	337.9304401	-1	[M+NH4]+	OTQFXRBLGNEOGH-UHFFFAOYSA-N	C12H4Cl4O2	C1=C(C=C2C(=C1Cl)OC3=CC(=CC(=C3O2)Cl)Cl)Cl	Chlorinated dibenzo-p-dioxins	161.5537057
all-trans-Retinoyl-beta-glucuronide|C11061	477.2483184	-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	220.6817075
all-trans-Retinoyl-beta-glucuronide|C11061	459.2377184	-1	[M+H-H2O]+	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	218.5857388
all-trans-Retinoyl-beta-glucuronide|C11061	499.2303184	-1	[M+Na]+	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	223.1548741
all-trans-Retinoyl-beta-glucuronide|C11061	494.2749184	-1	[M+NH4]+	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	222.6055218
4-Hydroxybutyryl-CoA|C11062	854.1592887	-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	254.8099327
4-Hydroxybutyryl-CoA|C11062	836.1486887	-1	[M+H-H2O]+	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	255.2578483
4-Hydroxybutyryl-CoA|C11062	876.1412887	-1	[M+Na]+	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	254.199931
4-Hydroxybutyryl-CoA|C11062	871.1858887	-1	[M+NH4]+	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	254.3434748
Chlornitrofen|C11063	317.9486261	-1	[M+H]+	XQNAUQUKWRBODG-UHFFFAOYSA-N	C12H6Cl3NO3	C1=CC(=CC=C1[N+](=O)[O-])OC2=C(C=C(C=C2Cl)Cl)Cl	Diphenylethers	159.4627765
Chlornitrofen|C11063	299.9380261	-1	[M+H-H2O]+	XQNAUQUKWRBODG-UHFFFAOYSA-N	C12H6Cl3NO3	C1=CC(=CC=C1[N+](=O)[O-])OC2=C(C=C(C=C2Cl)Cl)Cl	Diphenylethers	156.1220606
Chlornitrofen|C11063	339.9306261	-1	[M+Na]+	XQNAUQUKWRBODG-UHFFFAOYSA-N	C12H6Cl3NO3	C1=CC(=CC=C1[N+](=O)[O-])OC2=C(C=C(C=C2Cl)Cl)Cl	Diphenylethers	163.4469293
Chlornitrofen|C11063	334.9752261	-1	[M+NH4]+	XQNAUQUKWRBODG-UHFFFAOYSA-N	C12H6Cl3NO3	C1=CC(=CC=C1[N+](=O)[O-])OC2=C(C=C(C=C2Cl)Cl)Cl	Diphenylethers	162.5577816
Fluorodifen|C11064	329.038006	-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	165.7592513
Fluorodifen|C11064	311.027406	-1	[M+H-H2O]+	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	162.5058256
Fluorodifen|C11064	351.020006	-1	[M+Na]+	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	169.6363799
Fluorodifen|C11064	346.064606	-1	[M+NH4]+	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	168.7714027
Nitrofen|C11065	283.9875985	-1	[M+H]+	XITQUSLLOSKDTB-UHFFFAOYSA-N	C12H7Cl2NO3	C1=CC(=CC=C1[N+](=O)[O-])OC2=C(C=C(C=C2)Cl)Cl	Diphenylethers	155.4829126
Nitrofen|C11065	265.9769985	-1	[M+H-H2O]+	XITQUSLLOSKDTB-UHFFFAOYSA-N	C12H7Cl2NO3	C1=CC(=CC=C1[N+](=O)[O-])OC2=C(C=C(C=C2)Cl)Cl	Diphenylethers	151.8934449
Nitrofen|C11065	305.9695985	-1	[M+Na]+	XITQUSLLOSKDTB-UHFFFAOYSA-N	C12H7Cl2NO3	C1=CC(=CC=C1[N+](=O)[O-])OC2=C(C=C(C=C2)Cl)Cl	Diphenylethers	159.7713891
Nitrofen|C11065	301.0141985	-1	[M+NH4]+	XITQUSLLOSKDTB-UHFFFAOYSA-N	C12H7Cl2NO3	C1=CC(=CC=C1[N+](=O)[O-])OC2=C(C=C(C=C2)Cl)Cl	Diphenylethers	158.813576
Bifenox|C11066	341.9930778	-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	168.7995534
Bifenox|C11066	323.9824778	-1	[M+H-H2O]+	SUSRORUBZHMPCO-UHFFFAOYSA-N	C14H9Cl2NO5	COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)Cl)Cl)[N+](=O)[O-]	Diphenylethers	165.6391815
Bifenox|C11066	363.9750778	-1	[M+Na]+	SUSRORUBZHMPCO-UHFFFAOYSA-N	C14H9Cl2NO5	COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)Cl)Cl)[N+](=O)[O-]	Diphenylethers	172.5627317
Bifenox|C11066	359.0196778	-1	[M+NH4]+	SUSRORUBZHMPCO-UHFFFAOYSA-N	C14H9Cl2NO5	COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)Cl)Cl)[N+](=O)[O-]	Diphenylethers	171.7234756
MC-3761|C11067	375.9541055	-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	172.5567402
MC-3761|C11067	357.9435055	-1	[M+H-H2O]+	KZPZKNHAIWLBJQ-UHFFFAOYSA-N	C14H8Cl3NO5	COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2Cl)Cl)Cl)[N+](=O)[O-]	Diphenylethers	169.6374926
MC-3761|C11067	397.9361055	-1	[M+Na]+	KZPZKNHAIWLBJQ-UHFFFAOYSA-N	C14H8Cl3NO5	COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2Cl)Cl)Cl)[N+](=O)[O-]	Diphenylethers	176.0254201
MC-3761|C11067	392.9807055	-1	[M+NH4]+	KZPZKNHAIWLBJQ-UHFFFAOYSA-N	C14H8Cl3NO5	COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2Cl)Cl)Cl)[N+](=O)[O-]	Diphenylethers	175.2525652
MC-5127|C11068	356.0087279	-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	172.7227686
MC-5127|C11068	337.9981279	-1	[M+H-H2O]+	KIDNVGVZYUJAHZ-UHFFFAOYSA-N	C15H11Cl2NO5	CCOC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)Cl)Cl)[N+](=O)[O-]	Diphenylethers	169.7072947
MC-5127|C11068	377.9907279	-1	[M+Na]+	KIDNVGVZYUJAHZ-UHFFFAOYSA-N	C15H11Cl2NO5	CCOC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)Cl)Cl)[N+](=O)[O-]	Diphenylethers	176.3092245
MC-5127|C11068	373.0353279	-1	[M+NH4]+	KIDNVGVZYUJAHZ-UHFFFAOYSA-N	C15H11Cl2NO5	CCOC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)Cl)Cl)[N+](=O)[O-]	Diphenylethers	175.5097908
MC-6063|C11069	326.0226284	-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	167.1233224
MC-6063|C11069	308.0120284	-1	[M+H-H2O]+	ROCVQRONLLDHFQ-UHFFFAOYSA-N	C14H9ClFNO5	COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)F)Cl)[N+](=O)[O-]	Diphenylethers	163.8398431
MC-6063|C11069	348.0046284	-1	[M+Na]+	ROCVQRONLLDHFQ-UHFFFAOYSA-N	C14H9ClFNO5	COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)F)Cl)[N+](=O)[O-]	Diphenylethers	171.0369188
MC-6063|C11069	343.0492284	-1	[M+NH4]+	ROCVQRONLLDHFQ-UHFFFAOYSA-N	C14H9ClFNO5	COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)F)Cl)[N+](=O)[O-]	Diphenylethers	170.1637417
MC-7181|C11070	359.983656	-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	171.0706349
MC-7181|C11070	341.973056	-1	[M+H-H2O]+	VDTUHFXWUUZATR-UHFFFAOYSA-N	C14H8Cl2FNO5	COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2F)Cl)Cl)[N+](=O)[O-]	Diphenylethers	168.0296465
MC-7181|C11070	381.965656	-1	[M+Na]+	VDTUHFXWUUZATR-UHFFFAOYSA-N	C14H8Cl2FNO5	COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2F)Cl)Cl)[N+](=O)[O-]	Diphenylethers	174.6878257
MC-7181|C11070	377.010256	-1	[M+NH4]+	VDTUHFXWUUZATR-UHFFFAOYSA-N	C14H8Cl2FNO5	COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2F)Cl)Cl)[N+](=O)[O-]	Diphenylethers	173.8815027
Aminocarb|C11071	209.1284779	-1	[M+H]+	IMIDOCRTMDIQIJ-UHFFFAOYSA-N	C11H16N2O2	CC1=C(C=CC(=C1)OC(=O)NC)N(C)C	Phenoxy compounds	146.9499722
Aminocarb|C11071	191.1178779	-1	[M+H-H2O]+	IMIDOCRTMDIQIJ-UHFFFAOYSA-N	C11H16N2O2	CC1=C(C=CC(=C1)OC(=O)NC)N(C)C	Phenoxy compounds	143.019297
Aminocarb|C11071	231.1104779	-1	[M+Na]+	IMIDOCRTMDIQIJ-UHFFFAOYSA-N	C11H16N2O2	CC1=C(C=CC(=C1)OC(=O)NC)N(C)C	Phenoxy compounds	151.6590349
Aminocarb|C11071	226.1550779	-1	[M+NH4]+	IMIDOCRTMDIQIJ-UHFFFAOYSA-N	C11H16N2O2	CC1=C(C=CC(=C1)OC(=O)NC)N(C)C	Phenoxy compounds	150.6060237
THTA|C11072	147.0474506	-1	[M+H]+	YNFYCBDMMKUYKX-UHFFFAOYSA-N	C6H10O2S	C1CC(SC1)CC(=O)O	Thiolanes	129.9197681
THTA|C11072	129.0368506	-1	[M+H-H2O]+	YNFYCBDMMKUYKX-UHFFFAOYSA-N	C6H10O2S	C1CC(SC1)CC(=O)O	Thiolanes	125.4910846
THTA|C11072	169.0294506	-1	[M+Na]+	YNFYCBDMMKUYKX-UHFFFAOYSA-N	C6H10O2S	C1CC(SC1)CC(=O)O	Thiolanes	135.2402508
THTA|C11072	164.0740506	-1	[M+NH4]+	YNFYCBDMMKUYKX-UHFFFAOYSA-N	C6H10O2S	C1CC(SC1)CC(=O)O	Thiolanes	134.0490768
Benfuracarb|C11073	411.1948433	-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	198.6532748
Benfuracarb|C11073	393.1842433	-1	[M+H-H2O]+	FYZBOYWSHKHDMT-UHFFFAOYSA-N	C20H30N2O5S	CCOC(=O)CCN(C(C)C)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C	Coumarans	196.4782351
Benfuracarb|C11073	433.1768433	-1	[M+Na]+	FYZBOYWSHKHDMT-UHFFFAOYSA-N	C20H30N2O5S	CCOC(=O)CCN(C(C)C)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C	Coumarans	201.2198488
Benfuracarb|C11073	428.2214433	-1	[M+NH4]+	FYZBOYWSHKHDMT-UHFFFAOYSA-N	C20H30N2O5S	CCOC(=O)CCN(C(C)C)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C	Coumarans	200.6497428
THTC|C11074	133.0318006	-1	[M+H]+	MZOYMQRKTJRHGJ-UHFFFAOYSA-N	C5H8O2S	C1CC(SC1)C(=O)O	Thiolanes	126.6601161
THTC|C11074	115.0212006	-1	[M+H-H2O]+	MZOYMQRKTJRHGJ-UHFFFAOYSA-N	C5H8O2S	C1CC(SC1)C(=O)O	Thiolanes	122.0418148
THTC|C11074	155.0138006	-1	[M+Na]+	MZOYMQRKTJRHGJ-UHFFFAOYSA-N	C5H8O2S	C1CC(SC1)C(=O)O	Thiolanes	132.2132327
THTC|C11074	150.0584006	-1	[M+NH4]+	MZOYMQRKTJRHGJ-UHFFFAOYSA-N	C5H8O2S	C1CC(SC1)C(=O)O	Thiolanes	130.9695053
Carbetamide|C11075	237.1233925	-1	[M+H]+	AMRQXHFXNZFDCH-VIFPVBQESA-N	C12H16N2O3	CCNC(=O)[C@H](C)OC(=O)NC1=CC=CC=C1	Phenylcarbamic acid esters	154.9732532
Carbetamide|C11075	219.1127925	-1	[M+H-H2O]+	AMRQXHFXNZFDCH-VIFPVBQESA-N	C12H16N2O3	CCNC(=O)[C@H](C)OC(=O)NC1=CC=CC=C1	Phenylcarbamic acid esters	151.394512
Carbetamide|C11075	259.1053925	-1	[M+Na]+	AMRQXHFXNZFDCH-VIFPVBQESA-N	C12H16N2O3	CCNC(=O)[C@H](C)OC(=O)NC1=CC=CC=C1	Phenylcarbamic acid esters	159.2512772
Carbetamide|C11075	254.1499925	-1	[M+NH4]+	AMRQXHFXNZFDCH-VIFPVBQESA-N	C12H16N2O3	CCNC(=O)[C@H](C)OC(=O)NC1=CC=CC=C1	Phenylcarbamic acid esters	158.2955703
2-N-Dodecyltetrahydrothiophene|C11076	257.2297723	-1	[M+H]+	OGNMSZFPUKYWMR-UHFFFAOYSA-N	C16H32S	CCCCCCCCCCCCC1CCCS1	Thiolanes	171.3595976
2-N-Dodecyltetrahydrothiophene|C11076	239.2191723	-1	[M+H-H2O]+	OGNMSZFPUKYWMR-UHFFFAOYSA-N	C16H32S	CCCCCCCCCCCCC1CCCS1	Thiolanes	168.1167931
2-N-Dodecyltetrahydrothiophene|C11076	279.2117723	-1	[M+Na]+	OGNMSZFPUKYWMR-UHFFFAOYSA-N	C16H32S	CCCCCCCCCCCCC1CCCS1	Thiolanes	175.2310292
2-N-Dodecyltetrahydrothiophene|C11076	274.2563723	-1	[M+NH4]+	OGNMSZFPUKYWMR-UHFFFAOYSA-N	C16H32S	CCCCCCCCCCCCC1CCCS1	Thiolanes	174.3666432
Diethofencarb|C11077	268.1543583	-1	[M+H]+	LNJNFVJKDJYTEU-UHFFFAOYSA-N	C14H21NO4	CCOC1=C(C=C(C=C1)NC(=O)OC(C)C)OCC	Phenylcarbamic acid esters	164.099007
Diethofencarb|C11077	250.1437583	-1	[M+H-H2O]+	LNJNFVJKDJYTEU-UHFFFAOYSA-N	C14H21NO4	CCOC1=C(C=C(C=C1)NC(=O)OC(C)C)OCC	Phenylcarbamic acid esters	160.7603794
Diethofencarb|C11077	290.1363583	-1	[M+Na]+	LNJNFVJKDJYTEU-UHFFFAOYSA-N	C14H21NO4	CCOC1=C(C=C(C=C1)NC(=O)OC(C)C)OCC	Phenylcarbamic acid esters	168.0836766
Diethofencarb|C11077	285.1809583	-1	[M+NH4]+	LNJNFVJKDJYTEU-UHFFFAOYSA-N	C14H21NO4	CCOC1=C(C=C(C=C1)NC(=O)OC(C)C)OCC	Phenylcarbamic acid esters	167.1941215
Fenoxycarb|C11078	302.1387082	-1	[M+H]+	HJUFTIJOISQSKQ-UHFFFAOYSA-N	C17H19NO4	CCOC(=O)NCCOC1=CC=C(C=C1)OC2=CC=CC=C2	Diphenylethers	170.2085711
Fenoxycarb|C11078	284.1281082	-1	[M+H-H2O]+	HJUFTIJOISQSKQ-UHFFFAOYSA-N	C17H19NO4	CCOC(=O)NCCOC1=CC=C(C=C1)OC2=CC=CC=C2	Diphenylethers	167.0271037
Fenoxycarb|C11078	324.1207082	-1	[M+Na]+	HJUFTIJOISQSKQ-UHFFFAOYSA-N	C17H19NO4	CCOC(=O)NCCOC1=CC=C(C=C1)OC2=CC=CC=C2	Diphenylethers	173.9992464
Fenoxycarb|C11078	319.1653082	-1	[M+NH4]+	HJUFTIJOISQSKQ-UHFFFAOYSA-N	C17H19NO4	CCOC(=O)NCCOC1=CC=C(C=C1)OC2=CC=CC=C2	Diphenylethers	173.153627
Pirimicarb|C11079	239.150276	-1	[M+H]+	YFGYUFNIOHWBOB-UHFFFAOYSA-N	C11H18N4O2	CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C	Dialkylarylamines	152.2821439
Pirimicarb|C11079	221.139676	-1	[M+H-H2O]+	YFGYUFNIOHWBOB-UHFFFAOYSA-N	C11H18N4O2	CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C	Dialkylarylamines	148.8026732
Pirimicarb|C11079	261.132276	-1	[M+Na]+	YFGYUFNIOHWBOB-UHFFFAOYSA-N	C11H18N4O2	CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C	Dialkylarylamines	156.4391657
Pirimicarb|C11079	256.176876	-1	[M+NH4]+	YFGYUFNIOHWBOB-UHFFFAOYSA-N	C11H18N4O2	CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C	Dialkylarylamines	155.5107192
Cartap|C11080	238.0678688	-1	[M+H]+	IRUJZVNXZWPBMU-UHFFFAOYSA-N	C7H15N3O2S2	CN(C)C(CSC(=O)N)CSC(=O)N	Thiocarbamic acid derivatives	149.8269477
Cartap|C11080	220.0572688	-1	[M+H-H2O]+	IRUJZVNXZWPBMU-UHFFFAOYSA-N	C7H15N3O2S2	CN(C)C(CSC(=O)N)CSC(=O)N	Thiocarbamic acid derivatives	146.6549964
Cartap|C11080	260.0498688	-1	[M+Na]+	IRUJZVNXZWPBMU-UHFFFAOYSA-N	C7H15N3O2S2	CN(C)C(CSC(=O)N)CSC(=O)N	Thiocarbamic acid derivatives	153.6113449
Cartap|C11080	255.0944688	-1	[M+NH4]+	IRUJZVNXZWPBMU-UHFFFAOYSA-N	C7H15N3O2S2	CN(C)C(CSC(=O)N)CSC(=O)N	Thiocarbamic acid derivatives	152.7666338
EPTC|C11081	190.1260354	-1	[M+H]+	GUVLYNGULCJVDO-UHFFFAOYSA-N	C9H19NOS	CCCN(CCC)C(=O)SCC	Thiocarbamic acid derivatives	145.1504428
EPTC|C11081	172.1154354	-1	[M+H-H2O]+	GUVLYNGULCJVDO-UHFFFAOYSA-N	C9H19NOS	CCCN(CCC)C(=O)SCC	Thiocarbamic acid derivatives	141.6039411
EPTC|C11081	212.1080354	-1	[M+Na]+	GUVLYNGULCJVDO-UHFFFAOYSA-N	C9H19NOS	CCCN(CCC)C(=O)SCC	Thiocarbamic acid derivatives	149.3948768
EPTC|C11081	207.1526354	-1	[M+NH4]+	GUVLYNGULCJVDO-UHFFFAOYSA-N	C9H19NOS	CCCN(CCC)C(=O)SCC	Thiocarbamic acid derivatives	148.4461923
2-N-Undecyltetrahydrothiophene|C11082	243.2141222	-1	[M+H]+	TXCPNHXTBUNQDW-UHFFFAOYSA-N	C15H30S	CCCCCCCCCCCC1CCCS1	Thiolanes	165.9674574
2-N-Undecyltetrahydrothiophene|C11082	225.2035222	-1	[M+H-H2O]+	TXCPNHXTBUNQDW-UHFFFAOYSA-N	C15H30S	CCCCCCCCCCCC1CCCS1	Thiolanes	162.5867361
2-N-Undecyltetrahydrothiophene|C11082	265.1961222	-1	[M+Na]+	TXCPNHXTBUNQDW-UHFFFAOYSA-N	C15H30S	CCCCCCCCCCCC1CCCS1	Thiolanes	170.00696
2-N-Undecyltetrahydrothiophene|C11082	260.2407222	-1	[M+NH4]+	TXCPNHXTBUNQDW-UHFFFAOYSA-N	C15H30S	CCCCCCCCCCCC1CCCS1	Thiolanes	169.1047142
Fenothiocarb|C11084	254.12095	-1	[M+H]+	HMIBKHHNXANVHR-UHFFFAOYSA-N	C13H19NO2S	CN(C)C(=O)SCCCCOC1=CC=CC=C1	Phenol ethers	157.5183307
Fenothiocarb|C11084	236.11035	-1	[M+H-H2O]+	HMIBKHHNXANVHR-UHFFFAOYSA-N	C13H19NO2S	CN(C)C(=O)SCCCCOC1=CC=CC=C1	Phenol ethers	154.2098119
Fenothiocarb|C11084	276.10295	-1	[M+Na]+	HMIBKHHNXANVHR-UHFFFAOYSA-N	C13H19NO2S	CN(C)C(=O)SCCCCOC1=CC=CC=C1	Phenol ethers	161.4665591
Fenothiocarb|C11084	271.14755	-1	[M+NH4]+	HMIBKHHNXANVHR-UHFFFAOYSA-N	C13H19NO2S	CN(C)C(=O)SCCCCOC1=CC=CC=C1	Phenol ethers	160.5851901
Fenothiocarb sulfoxide|C11085	270.1158646	-1	[M+H]+	WGIJTANMVWTGKB-UHFFFAOYSA-N	C13H19NO3S	CN(C)C(=O)S(=O)CCCCOC1=CC=CC=C1	Phenol ethers	161.5928036
Fenothiocarb sulfoxide|C11085	252.1052646	-1	[M+H-H2O]+	WGIJTANMVWTGKB-UHFFFAOYSA-N	C13H19NO3S	CN(C)C(=O)S(=O)CCCCOC1=CC=CC=C1	Phenol ethers	158.3884428
Fenothiocarb sulfoxide|C11085	292.0978646	-1	[M+Na]+	WGIJTANMVWTGKB-UHFFFAOYSA-N	C13H19NO3S	CN(C)C(=O)S(=O)CCCCOC1=CC=CC=C1	Phenol ethers	165.4132843
Fenothiocarb sulfoxide|C11085	287.1424646	-1	[M+NH4]+	WGIJTANMVWTGKB-UHFFFAOYSA-N	C13H19NO3S	CN(C)C(=O)S(=O)CCCCOC1=CC=CC=C1	Phenol ethers	164.5607699
Molinate|C11086	188.1103853	-1	[M+H]+	DEDOPGXGGQYYMW-UHFFFAOYSA-N	C9H17NOS	CCSC(=O)N1CCCCCC1	Azepanes	139.7791882
Molinate|C11086	170.0997853	-1	[M+H-H2O]+	DEDOPGXGGQYYMW-UHFFFAOYSA-N	C9H17NOS	CCSC(=O)N1CCCCCC1	Azepanes	135.6763582
Molinate|C11086	210.0923853	-1	[M+Na]+	DEDOPGXGGQYYMW-UHFFFAOYSA-N	C9H17NOS	CCSC(=O)N1CCCCCC1	Azepanes	144.6992998
Molinate|C11086	205.1369853	-1	[M+NH4]+	DEDOPGXGGQYYMW-UHFFFAOYSA-N	C9H17NOS	CCSC(=O)N1CCCCCC1	Azepanes	143.5986274
Orbencarb|C11087	258.0714129	-1	[M+H]+	LLLFASISUZUJEQ-UHFFFAOYSA-N	C12H16ClNOS	CCN(CC)C(=O)SCC1=CC=CC=C1Cl	Chlorobenzenes	153.7383895
Orbencarb|C11087	240.0608129	-1	[M+H-H2O]+	LLLFASISUZUJEQ-UHFFFAOYSA-N	C12H16ClNOS	CCN(CC)C(=O)SCC1=CC=CC=C1Cl	Chlorobenzenes	150.2132984
Orbencarb|C11087	280.0534129	-1	[M+Na]+	LLLFASISUZUJEQ-UHFFFAOYSA-N	C12H16ClNOS	CCN(CC)C(=O)SCC1=CC=CC=C1Cl	Chlorobenzenes	157.950581
Orbencarb|C11087	275.0980129	-1	[M+NH4]+	LLLFASISUZUJEQ-UHFFFAOYSA-N	C12H16ClNOS	CCN(CC)C(=O)SCC1=CC=CC=C1Cl	Chlorobenzenes	157.0097456
1,2-Dibromoethane|C11088	186.8752744	-1	[M+H]+	PAAZPARNPHGIKF-UHFFFAOYSA-N	C2H4Br2	C(CBr)Br	Organobromides	137.7524069
1,2-Dibromoethane|C11088	168.8646744	-1	[M+H-H2O]+	PAAZPARNPHGIKF-UHFFFAOYSA-N	C2H4Br2	C(CBr)Br	Organobromides	133.8094275
1,2-Dibromoethane|C11088	208.8572744	-1	[M+Na]+	PAAZPARNPHGIKF-UHFFFAOYSA-N	C2H4Br2	C(CBr)Br	Organobromides	142.4830858
1,2-Dibromoethane|C11088	203.9018744	-1	[M+NH4]+	PAAZPARNPHGIKF-UHFFFAOYSA-N	C2H4Br2	C(CBr)Br	Organobromides	141.4245715
Dichloroacetylene|C11089	94.94500536	-1	[M+H]+	ZMJOVJSTYLQINE-UHFFFAOYSA-N	C2Cl2	C(#CCl)Cl	Haloacetylenes and derivatives	125.3198282
Dichloroacetylene|C11089	76.93440536	-1	[M+H-H2O]+	ZMJOVJSTYLQINE-UHFFFAOYSA-N	C2Cl2	C(#CCl)Cl	Haloacetylenes and derivatives	120.9171157
Dichloroacetylene|C11089	116.9270054	-1	[M+Na]+	ZMJOVJSTYLQINE-UHFFFAOYSA-N	C2Cl2	C(#CCl)Cl	Haloacetylenes and derivatives	130.6180603
Dichloroacetylene|C11089	111.9716054	-1	[M+NH4]+	ZMJOVJSTYLQINE-UHFFFAOYSA-N	C2Cl2	C(#CCl)Cl	Haloacetylenes and derivatives	129.4309991
Endosulfan|C11090	404.8241812	-1	[M+H]+	RDYMFSUJUZBWLH-UHFFFAOYSA-N	C9H6Cl6O3S	C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl	Sulfite esters	168.7816779
Endosulfan|C11090	386.8135812	-1	[M+H-H2O]+	RDYMFSUJUZBWLH-UHFFFAOYSA-N	C9H6Cl6O3S	C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl	Sulfite esters	166.1626863
Endosulfan|C11090	426.8061812	-1	[M+Na]+	RDYMFSUJUZBWLH-UHFFFAOYSA-N	C9H6Cl6O3S	C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl	Sulfite esters	171.8837686
Endosulfan|C11090	421.8507812	-1	[M+NH4]+	RDYMFSUJUZBWLH-UHFFFAOYSA-N	C9H6Cl6O3S	C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl	Sulfite esters	171.193558
Hexachloro-1,3-butadiene|C11091	258.8204161	-1	[M+H]+	RWNKSTSCBHKHTB-UHFFFAOYSA-N	C4Cl6	C(=C(Cl)Cl)(C(=C(Cl)Cl)Cl)Cl	Vinyl chlorides	140.1886471
Hexachloro-1,3-butadiene|C11091	240.8098161	-1	[M+H-H2O]+	RWNKSTSCBHKHTB-UHFFFAOYSA-N	C4Cl6	C(=C(Cl)Cl)(C(=C(Cl)Cl)Cl)Cl	Vinyl chlorides	136.7994548
Hexachloro-1,3-butadiene|C11091	280.8024161	-1	[M+Na]+	RWNKSTSCBHKHTB-UHFFFAOYSA-N	C4Cl6	C(=C(Cl)Cl)(C(=C(Cl)Cl)Cl)Cl	Vinyl chlorides	144.237139
Hexachloro-1,3-butadiene|C11091	275.8470161	-1	[M+NH4]+	RWNKSTSCBHKHTB-UHFFFAOYSA-N	C4Cl6	C(=C(Cl)Cl)(C(=C(Cl)Cl)Cl)Cl	Vinyl chlorides	143.3329969
Azocyclotin|C11092	438.1925931	-1	[M+H]+	ONHBDDJJTDTLIR-UHFFFAOYSA-N	C20H35N3Sn	C1CCC(CC1)[Sn](C2CCCCC2)(C3CCCCC3)N4C=NC=N4	NA	200.7344012
Azocyclotin|C11092	420.1819931	-1	[M+H-H2O]+	ONHBDDJJTDTLIR-UHFFFAOYSA-N	C20H35N3Sn	C1CCC(CC1)[Sn](C2CCCCC2)(C3CCCCC3)N4C=NC=N4	NA	199.6280454
Azocyclotin|C11092	460.1745931	-1	[M+Na]+	ONHBDDJJTDTLIR-UHFFFAOYSA-N	C20H35N3Sn	C1CCC(CC1)[Sn](C2CCCCC2)(C3CCCCC3)N4C=NC=N4	NA	202.0068865
Azocyclotin|C11092	455.2191931	-1	[M+NH4]+	ONHBDDJJTDTLIR-UHFFFAOYSA-N	C20H35N3Sn	C1CCC(CC1)[Sn](C2CCCCC2)(C3CCCCC3)N4C=NC=N4	NA	201.7275031
Cyhexatin|C11093	388.1782857	-1	[M+H]+	UGCNRZFAUBJVPT-UHFFFAOYSA-N	C18H35OSn	C1CCC(CC1)[Sn](C2CCCCC2)C3CCCCC3.O	NA	189.7958898
Cyhexatin|C11093	370.1676857	-1	[M+H-H2O]+	UGCNRZFAUBJVPT-UHFFFAOYSA-N	C18H35OSn	C1CCC(CC1)[Sn](C2CCCCC2)C3CCCCC3.O	NA	188.2001732
Cyhexatin|C11093	410.1602857	-1	[M+Na]+	UGCNRZFAUBJVPT-UHFFFAOYSA-N	C18H35OSn	C1CCC(CC1)[Sn](C2CCCCC2)C3CCCCC3.O	NA	191.6614249
Cyhexatin|C11093	405.2048857	-1	[M+NH4]+	UGCNRZFAUBJVPT-UHFFFAOYSA-N	C18H35OSn	C1CCC(CC1)[Sn](C2CCCCC2)C3CCCCC3.O	NA	191.2487673
Carfentrazone-ethyl|C11094	412.0437314	-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	184.4830581
Carfentrazone-ethyl|C11094	394.0331314	-1	[M+H-H2O]+	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	181.9261464
Carfentrazone-ethyl|C11094	434.0257314	-1	[M+Na]+	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	187.5097046
Carfentrazone-ethyl|C11094	429.0703314	-1	[M+NH4]+	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	186.8364681
Clomazone|C11095	240.0786065	-1	[M+H]+	KIEDNEWSYUYDSN-UHFFFAOYSA-N	C12H14ClNO2	CC1(CON(C1=O)CC2=CC=CC=C2Cl)C	Chlorobenzenes	150.4242625
Clomazone|C11095	222.0680065	-1	[M+H-H2O]+	KIEDNEWSYUYDSN-UHFFFAOYSA-N	C12H14ClNO2	CC1(CON(C1=O)CC2=CC=CC=C2Cl)C	Chlorobenzenes	146.510432
Clomazone|C11095	262.0606065	-1	[M+Na]+	KIEDNEWSYUYDSN-UHFFFAOYSA-N	C12H14ClNO2	CC1(CON(C1=O)CC2=CC=CC=C2Cl)C	Chlorobenzenes	155.11066
Clomazone|C11095	257.1052065	-1	[M+NH4]+	KIEDNEWSYUYDSN-UHFFFAOYSA-N	C12H14ClNO2	CC1(CON(C1=O)CC2=CC=CC=C2Cl)C	Chlorobenzenes	154.0629578
Croconazole|C11096	311.0945909	-1	[M+H]+	WHPAGCJNPTUGGD-UHFFFAOYSA-N	C18H15ClN2O	C=C(C1=CC=CC=C1OCC2=CC(=CC=C2)Cl)N3C=CN=C3	Phenol ethers	171.9075344
Croconazole|C11096	293.0839909	-1	[M+H-H2O]+	WHPAGCJNPTUGGD-UHFFFAOYSA-N	C18H15ClN2O	C=C(C1=CC=CC=C1OCC2=CC(=CC=C2)Cl)N3C=CN=C3	Phenol ethers	168.4020025
Croconazole|C11096	333.0765909	-1	[M+Na]+	WHPAGCJNPTUGGD-UHFFFAOYSA-N	C18H15ClN2O	C=C(C1=CC=CC=C1OCC2=CC(=CC=C2)Cl)N3C=CN=C3	Phenol ethers	176.0930553
Croconazole|C11096	328.1211909	-1	[M+NH4]+	WHPAGCJNPTUGGD-UHFFFAOYSA-N	C18H15ClN2O	C=C(C1=CC=CC=C1OCC2=CC(=CC=C2)Cl)N3C=CN=C3	Phenol ethers	175.1584964
F5231|C11097	382.0546945	-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	178.1378107
F5231|C11097	364.0440945	-1	[M+H-H2O]+	FDNBWBAHQKZDSN-UHFFFAOYSA-N	C12H14ClF2N5O3S	CCS(=O)(=O)NC1=C(C=C(C(=C1)N2C(=O)N(N=N2)CCCF)F)Cl	Phenyltetrazoles and derivatives	175.5089781
F5231|C11097	404.0366945	-1	[M+Na]+	FDNBWBAHQKZDSN-UHFFFAOYSA-N	C12H14ClF2N5O3S	CCS(=O)(=O)NC1=C(C=C(C(=C1)N2C(=O)N(N=N2)CCCF)F)Cl	Phenyltetrazoles and derivatives	181.2524482
F5231|C11097	399.0812945	-1	[M+NH4]+	FDNBWBAHQKZDSN-UHFFFAOYSA-N	C12H14ClF2N5O3S	CCS(=O)(=O)NC1=C(C=C(C(=C1)N2C(=O)N(N=N2)CCCF)F)Cl	Phenyltetrazoles and derivatives	180.5593595
Fenpyroximate|C11098	422.2074566	-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	206.0839922
Fenpyroximate|C11098	404.1968566	-1	[M+H-H2O]+	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	203.697836
Fenpyroximate|C11098	444.1894566	-1	[M+Na]+	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	208.9062484
Fenpyroximate|C11098	439.2340566	-1	[M+NH4]+	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	208.2786981
Fipronil|C11099	436.9460065	-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	178.7339865
Fipronil|C11099	418.9354065	-1	[M+H-H2O]+	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	176.2999053
Fipronil|C11099	458.9280065	-1	[M+Na]+	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	181.6103918
Fipronil|C11099	453.9726065	-1	[M+NH4]+	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	180.9710516
Flurochloridone|C11100	312.016454	-1	[M+H]+	OQZCSNDVOWYALR-UHFFFAOYSA-N	C12H10Cl2F3NO	C1C(C(C(=O)N1C2=CC=CC(=C2)C(F)(F)F)Cl)CCl	Phenylpyrrolidines	162.3244346
Flurochloridone|C11100	294.005854	-1	[M+H-H2O]+	OQZCSNDVOWYALR-UHFFFAOYSA-N	C12H10Cl2F3NO	C1C(C(C(=O)N1C2=CC=CC(=C2)C(F)(F)F)Cl)CCl	Phenylpyrrolidines	159.0287276
Flurochloridone|C11100	333.998454	-1	[M+Na]+	OQZCSNDVOWYALR-UHFFFAOYSA-N	C12H10Cl2F3NO	C1C(C(C(=O)N1C2=CC=CC(=C2)C(F)(F)F)Cl)CCl	Phenylpyrrolidines	166.2532669
Flurochloridone|C11100	329.043054	-1	[M+NH4]+	OQZCSNDVOWYALR-UHFFFAOYSA-N	C12H10Cl2F3NO	C1C(C(C(=O)N1C2=CC=CC(=C2)C(F)(F)F)Cl)CCl	Phenylpyrrolidines	165.3766266
5-Hydroxymethyl-2-furaldehyde|C11101	127.0389941	-1	[M+H]+	NOEGNKMFWQHSLB-UHFFFAOYSA-N	C6H6O3	C1=C(OC(=C1)C=O)CO	Aryl-aldehydes	126.1914959
5-Hydroxymethyl-2-furaldehyde|C11101	109.0283941	-1	[M+H-H2O]+	NOEGNKMFWQHSLB-UHFFFAOYSA-N	C6H6O3	C1=C(OC(=C1)C=O)CO	Aryl-aldehydes	121.4188698
5-Hydroxymethyl-2-furaldehyde|C11101	149.0209941	-1	[M+Na]+	NOEGNKMFWQHSLB-UHFFFAOYSA-N	C6H6O3	C1=C(OC(=C1)C=O)CO	Aryl-aldehydes	131.9333178
5-Hydroxymethyl-2-furaldehyde|C11101	144.0655941	-1	[M+NH4]+	NOEGNKMFWQHSLB-UHFFFAOYSA-N	C6H6O3	C1=C(OC(=C1)C=O)CO	Aryl-aldehydes	130.6470203
Hymexazol O-glucoside|C11102	262.0921519	-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	160.7252976
Hymexazol O-glucoside|C11102	244.0815519	-1	[M+H-H2O]+	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	157.0173928
Hymexazol O-glucoside|C11102	284.0741519	-1	[M+Na]+	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	165.1584387
Hymexazol O-glucoside|C11102	279.1187519	-1	[M+NH4]+	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	164.168007
Hymexazol|C11103	100.0393284	-1	[M+H]+	KGVPNLBXJKTABS-UHFFFAOYSA-N	C4H5NO2	CC1=CC(=O)NO1	Isoxazoles	119.5795421
Hymexazol|C11103	82.02872844	-1	[M+H-H2O]+	KGVPNLBXJKTABS-UHFFFAOYSA-N	C4H5NO2	CC1=CC(=O)NO1	Isoxazoles	114.4989292
Hymexazol|C11103	122.0213284	-1	[M+Na]+	KGVPNLBXJKTABS-UHFFFAOYSA-N	C4H5NO2	CC1=CC(=O)NO1	Isoxazoles	125.7003482
Hymexazol|C11103	117.0659284	-1	[M+NH4]+	KGVPNLBXJKTABS-UHFFFAOYSA-N	C4H5NO2	CC1=CC(=O)NO1	Isoxazoles	124.3283283
Hymexazol N-glucoside|C11104	262.0921519	-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	159.5593943
Hymexazol N-glucoside|C11104	244.0815519	-1	[M+H-H2O]+	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	155.8738119
Hymexazol N-glucoside|C11104	284.0741519	-1	[M+Na]+	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	163.9654756
Hymexazol N-glucoside|C11104	279.1187519	-1	[M+NH4]+	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	162.9811258
5-Methyl-3-isoxazolyl sulfate|C11105	179.9961433	-1	[M+H]+	RQDUXWSGZLYVCI-UHFFFAOYSA-N	C4H5NO5S	CC1=CC(=NO1)OS(=O)(=O)O	Arylsulfates	137.6998644
5-Methyl-3-isoxazolyl sulfate|C11105	161.9855433	-1	[M+H-H2O]+	RQDUXWSGZLYVCI-UHFFFAOYSA-N	C4H5NO5S	CC1=CC(=NO1)OS(=O)(=O)O	Arylsulfates	133.375567
5-Methyl-3-isoxazolyl sulfate|C11105	201.9781433	-1	[M+Na]+	RQDUXWSGZLYVCI-UHFFFAOYSA-N	C4H5NO5S	CC1=CC(=NO1)OS(=O)(=O)O	Arylsulfates	142.890424
5-Methyl-3-isoxazolyl sulfate|C11105	197.0227433	-1	[M+NH4]+	RQDUXWSGZLYVCI-UHFFFAOYSA-N	C4H5NO5S	CC1=CC(=NO1)OS(=O)(=O)O	Arylsulfates	141.728776
3-Oxobutanamide|C11106	102.0549785	-1	[M+H]+	GCPWJFKTWGFEHH-UHFFFAOYSA-N	C4H7NO2	CC(=O)CC(=O)N	Fatty amides	124.6760984
3-Oxobutanamide|C11106	84.0443785	-1	[M+H-H2O]+	GCPWJFKTWGFEHH-UHFFFAOYSA-N	C4H7NO2	CC(=O)CC(=O)N	Fatty amides	120.3194832
3-Oxobutanamide|C11106	124.0369785	-1	[M+Na]+	GCPWJFKTWGFEHH-UHFFFAOYSA-N	C4H7NO2	CC(=O)CC(=O)N	Fatty amides	129.9150588
3-Oxobutanamide|C11106	119.0815785	-1	[M+NH4]+	GCPWJFKTWGFEHH-UHFFFAOYSA-N	C4H7NO2	CC(=O)CC(=O)N	Fatty amides	128.7416464
3-beta-D-Glucopyranuronosyloxy-5-methylisoxazole|C11107	276.0714165	-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	162.820941
3-beta-D-Glucopyranuronosyloxy-5-methylisoxazole|C11107	258.0608165	-1	[M+H-H2O]+	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	159.208133
3-beta-D-Glucopyranuronosyloxy-5-methylisoxazole|C11107	298.0534165	-1	[M+Na]+	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	167.1374602
3-beta-D-Glucopyranuronosyloxy-5-methylisoxazole|C11107	293.0980165	-1	[M+NH4]+	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	166.173369
(-)-erythro-(2R,3R)-Dihydroxybutylamide|C11108	120.0655432	-1	[M+H]+	LTMJJNPVAMLQGV-UHFFFAOYSA-N	C4H9NO3	CC(C(C(=O)N)O)O	Monosaccharides	130.2153248
(-)-erythro-(2R,3R)-Dihydroxybutylamide|C11108	102.0549432	-1	[M+H-H2O]+	LTMJJNPVAMLQGV-UHFFFAOYSA-N	C4H9NO3	CC(C(C(=O)N)O)O	Monosaccharides	126.0217732
(-)-erythro-(2R,3R)-Dihydroxybutylamide|C11108	142.0475432	-1	[M+Na]+	LTMJJNPVAMLQGV-UHFFFAOYSA-N	C4H9NO3	CC(C(C(=O)N)O)O	Monosaccharides	135.2531641
(-)-erythro-(2R,3R)-Dihydroxybutylamide|C11108	137.0921432	-1	[M+NH4]+	LTMJJNPVAMLQGV-UHFFFAOYSA-N	C4H9NO3	CC(C(C(=O)N)O)O	Monosaccharides	134.1252877
HBA|C11109	104.0706286	-1	[M+H]+	OOHIGOIEQKKEPK-UHFFFAOYSA-N	C4H9NO2	CC(CC(=O)N)O	Fatty amides	126.4308615
HBA|C11109	86.0600286	-1	[M+H-H2O]+	OOHIGOIEQKKEPK-UHFFFAOYSA-N	C4H9NO2	CC(CC(=O)N)O	Fatty amides	122.1161775
HBA|C11109	126.0526286	-1	[M+Na]+	OOHIGOIEQKKEPK-UHFFFAOYSA-N	C4H9NO2	CC(CC(=O)N)O	Fatty amides	131.6182893
HBA|C11109	121.0972286	-1	[M+NH4]+	OOHIGOIEQKKEPK-UHFFFAOYSA-N	C4H9NO2	CC(CC(=O)N)O	Fatty amides	130.4565271
Imidacloprid|C11110	256.0596023	-1	[M+H]+	YWTYJOPNNQFBPC-UHFFFAOYSA-N	C9H10ClN5O2	C1CN(C(=N1)N[N+](=O)[O-])CC2=CN=C(C=C2)Cl	Nitroguanidines	153.8271233
Imidacloprid|C11110	238.0490023	-1	[M+H-H2O]+	YWTYJOPNNQFBPC-UHFFFAOYSA-N	C9H10ClN5O2	C1CN(C(=N1)N[N+](=O)[O-])CC2=CN=C(C=C2)Cl	Nitroguanidines	150.0419734
Imidacloprid|C11110	278.0416023	-1	[M+Na]+	YWTYJOPNNQFBPC-UHFFFAOYSA-N	C9H10ClN5O2	C1CN(C(=N1)N[N+](=O)[O-])CC2=CN=C(C=C2)Cl	Nitroguanidines	158.3551886
Imidacloprid|C11110	273.0862023	-1	[M+NH4]+	YWTYJOPNNQFBPC-UHFFFAOYSA-N	C9H10ClN5O2	C1CN(C(=N1)N[N+](=O)[O-])CC2=CN=C(C=C2)Cl	Nitroguanidines	157.3432982
Isoprothiolane|C11111	291.0719512	-1	[M+H]+	UFHLMYOGRXOCSL-UHFFFAOYSA-N	C12H18O4S2	CC(C)OC(=O)C(=C1SCCS1)C(=O)OC(C)C	Dicarboxylic acids and derivatives	161.0999389
Isoprothiolane|C11111	273.0613512	-1	[M+H-H2O]+	UFHLMYOGRXOCSL-UHFFFAOYSA-N	C12H18O4S2	CC(C)OC(=O)C(=C1SCCS1)C(=O)OC(C)C	Dicarboxylic acids and derivatives	158.2297796
Isoprothiolane|C11111	313.0539512	-1	[M+Na]+	UFHLMYOGRXOCSL-UHFFFAOYSA-N	C12H18O4S2	CC(C)OC(=O)C(=C1SCCS1)C(=O)OC(C)C	Dicarboxylic acids and derivatives	164.5128751
Isoprothiolane|C11111	308.0985512	-1	[M+NH4]+	UFHLMYOGRXOCSL-UHFFFAOYSA-N	C12H18O4S2	CC(C)OC(=O)C(=C1SCCS1)C(=O)OC(C)C	Dicarboxylic acids and derivatives	163.7521919
Isoprothiolane sulfoxide|C11112	307.0668658	-1	[M+H]+	ZFQQZUBSEINSSR-UHFFFAOYSA-N	C12H18O5S2	CC(C)OC(=O)C(=C1SCCS1=O)C(=O)OC(C)C	Dicarboxylic acids and derivatives	164.9271181
Isoprothiolane sulfoxide|C11112	289.0562658	-1	[M+H-H2O]+	ZFQQZUBSEINSSR-UHFFFAOYSA-N	C12H18O5S2	CC(C)OC(=O)C(=C1SCCS1=O)C(=O)OC(C)C	Dicarboxylic acids and derivatives	162.1376553
Isoprothiolane sulfoxide|C11112	329.0488658	-1	[M+Na]+	ZFQQZUBSEINSSR-UHFFFAOYSA-N	C12H18O5S2	CC(C)OC(=O)C(=C1SCCS1=O)C(=O)OC(C)C	Dicarboxylic acids and derivatives	168.2410368
Isoprothiolane sulfoxide|C11112	324.0934658	-1	[M+NH4]+	ZFQQZUBSEINSSR-UHFFFAOYSA-N	C12H18O5S2	CC(C)OC(=O)C(=C1SCCS1=O)C(=O)OC(C)C	Dicarboxylic acids and derivatives	167.5027229
Methaphenilene|C11113	261.1420198	-1	[M+H]+	LDYJXVUOVPVZKA-UHFFFAOYSA-N	C15H20N2S	CN(C)CCN(CC1=CC=CS1)C2=CC=CC=C2	Dialkylarylamines	158.134191
Methaphenilene|C11113	243.1314198	-1	[M+H-H2O]+	LDYJXVUOVPVZKA-UHFFFAOYSA-N	C15H20N2S	CN(C)CCN(CC1=CC=CS1)C2=CC=CC=C2	Dialkylarylamines	154.4601668
Methaphenilene|C11113	283.1240198	-1	[M+Na]+	LDYJXVUOVPVZKA-UHFFFAOYSA-N	C15H20N2S	CN(C)CCN(CC1=CC=CS1)C2=CC=CC=C2	Dialkylarylamines	162.5280765
Methaphenilene|C11113	278.1686198	-1	[M+NH4]+	LDYJXVUOVPVZKA-UHFFFAOYSA-N	C15H20N2S	CN(C)CCN(CC1=CC=CS1)C2=CC=CC=C2	Dialkylarylamines	161.546292
Methapyrilene|C11114	262.1372688	-1	[M+H]+	HNJJXZKZRAWDPF-UHFFFAOYSA-N	C14H19N3S	CN(C)CCN(CC1=CC=CS1)C2=CC=CC=N2	Dialkylarylamines	158.5064591
Methapyrilene|C11114	244.1266688	-1	[M+H-H2O]+	HNJJXZKZRAWDPF-UHFFFAOYSA-N	C14H19N3S	CN(C)CCN(CC1=CC=CS1)C2=CC=CC=N2	Dialkylarylamines	154.8349807
Methapyrilene|C11114	284.1192688	-1	[M+Na]+	HNJJXZKZRAWDPF-UHFFFAOYSA-N	C14H19N3S	CN(C)CCN(CC1=CC=CS1)C2=CC=CC=N2	Dialkylarylamines	162.8969301
Methapyrilene|C11114	279.1638688	-1	[M+NH4]+	HNJJXZKZRAWDPF-UHFFFAOYSA-N	C14H19N3S	CN(C)CCN(CC1=CC=CS1)C2=CC=CC=N2	Dialkylarylamines	161.9159448
5-Methyl-2-furaldehyde|C11115	111.0440795	-1	[M+H]+	OUDFNZMQXZILJD-UHFFFAOYSA-N	C6H6O2	CC1=CC=C(O1)C=O	Aryl-aldehydes	120.6225071
5-Methyl-2-furaldehyde|C11115	93.0334795	-1	[M+H-H2O]+	OUDFNZMQXZILJD-UHFFFAOYSA-N	C6H6O2	CC1=CC=C(O1)C=O	Aryl-aldehydes	115.6276845
5-Methyl-2-furaldehyde|C11115	133.0260795	-1	[M+Na]+	OUDFNZMQXZILJD-UHFFFAOYSA-N	C6H6O2	CC1=CC=C(O1)C=O	Aryl-aldehydes	126.6372916
5-Methyl-2-furaldehyde|C11115	128.0706795	-1	[M+NH4]+	OUDFNZMQXZILJD-UHFFFAOYSA-N	C6H6O2	CC1=CC=C(O1)C=O	Aryl-aldehydes	125.2892957
1-Methylparabanic acid|C11116	129.029492	-1	[M+H]+	MJJCZWPYKMGQHU-UHFFFAOYSA-N	C4H4N2O3	CN1C(=O)C(=O)NC1=O	Imidazolinones	127.7001628
1-Methylparabanic acid|C11116	111.018892	-1	[M+H-H2O]+	MJJCZWPYKMGQHU-UHFFFAOYSA-N	C4H4N2O3	CN1C(=O)C(=O)NC1=O	Imidazolinones	123.0840939
1-Methylparabanic acid|C11116	151.011492	-1	[M+Na]+	MJJCZWPYKMGQHU-UHFFFAOYSA-N	C4H4N2O3	CN1C(=O)C(=O)NC1=O	Imidazolinones	133.2508387
1-Methylparabanic acid|C11116	146.056092	-1	[M+NH4]+	MJJCZWPYKMGQHU-UHFFFAOYSA-N	C4H4N2O3	CN1C(=O)C(=O)NC1=O	Imidazolinones	132.0076346
5-N-Methyloxaluric acid|C11117	147.0400567	-1	[M+H]+	APOPSBQCJFDMQQ-UHFFFAOYSA-N	C4H6N2O4	CNC(=O)NC(=O)C(=O)O	N-carbamoyl-alpha amino acids	133.6111679
5-N-Methyloxaluric acid|C11117	129.0294567	-1	[M+H-H2O]+	APOPSBQCJFDMQQ-UHFFFAOYSA-N	C4H6N2O4	CNC(=O)NC(=O)C(=O)O	N-carbamoyl-alpha amino acids	129.6519781
5-N-Methyloxaluric acid|C11117	169.0220567	-1	[M+Na]+	APOPSBQCJFDMQQ-UHFFFAOYSA-N	C4H6N2O4	CNC(=O)NC(=O)C(=O)O	N-carbamoyl-alpha amino acids	138.3610117
5-N-Methyloxaluric acid|C11117	164.0666567	-1	[M+NH4]+	APOPSBQCJFDMQQ-UHFFFAOYSA-N	C4H6N2O4	CNC(=O)NC(=O)C(=O)O	N-carbamoyl-alpha amino acids	137.2982393
N-Methyl-2-pyrrolidinone|C11118	100.075714	-1	[M+H]+	SECXISVLQFMRJM-UHFFFAOYSA-N	C5H9NO	CN1CCCC1=O	N-alkylpyrrolidines	119.4251183
N-Methyl-2-pyrrolidinone|C11118	82.06511398	-1	[M+H-H2O]+	SECXISVLQFMRJM-UHFFFAOYSA-N	C5H9NO	CN1CCCC1=O	N-alkylpyrrolidines	114.4268941
N-Methyl-2-pyrrolidinone|C11118	122.057714	-1	[M+Na]+	SECXISVLQFMRJM-UHFFFAOYSA-N	C5H9NO	CN1CCCC1=O	N-alkylpyrrolidines	125.4452852
N-Methyl-2-pyrrolidinone|C11118	117.102314	-1	[M+NH4]+	SECXISVLQFMRJM-UHFFFAOYSA-N	C5H9NO	CN1CCCC1=O	N-alkylpyrrolidines	124.0959587
3-Nitrosothiazolidine|C11119	119.0273839	-1	[M+H]+	PROHBUGJUQHONA-UHFFFAOYSA-N	C3H6N2OS	C1CSCN1N=O	Thiazolidines	123.5019983
3-Nitrosothiazolidine|C11119	101.0167839	-1	[M+H-H2O]+	PROHBUGJUQHONA-UHFFFAOYSA-N	C3H6N2OS	C1CSCN1N=O	Thiazolidines	118.7733619
3-Nitrosothiazolidine|C11119	141.0093839	-1	[M+Na]+	PROHBUGJUQHONA-UHFFFAOYSA-N	C3H6N2OS	C1CSCN1N=O	Thiazolidines	129.191373
3-Nitrosothiazolidine|C11119	136.0539839	-1	[M+NH4]+	PROHBUGJUQHONA-UHFFFAOYSA-N	C3H6N2OS	C1CSCN1N=O	Thiazolidines	127.9167793
Rilmenidine|C11120	181.1335633	-1	[M+H]+	CQXADFVORZEARL-UHFFFAOYSA-N	C10H16N2O	C1CC1C(C2CC2)NC3=NCCO3	Oxazolines	142.6098637
Rilmenidine|C11120	163.1229633	-1	[M+H-H2O]+	CQXADFVORZEARL-UHFFFAOYSA-N	C10H16N2O	C1CC1C(C2CC2)NC3=NCCO3	Oxazolines	138.3076258
Rilmenidine|C11120	203.1155633	-1	[M+Na]+	CQXADFVORZEARL-UHFFFAOYSA-N	C10H16N2O	C1CC1C(C2CC2)NC3=NCCO3	Oxazolines	147.773881
Rilmenidine|C11120	198.1601633	-1	[M+NH4]+	CQXADFVORZEARL-UHFFFAOYSA-N	C10H16N2O	C1CC1C(C2CC2)NC3=NCCO3	Oxazolines	146.618179
Propiconazole|C11121	342.0770823	-1	[M+H]+	STJLVHWMYQXCPB-UHFFFAOYSA-N	C15H17Cl2N3O2	CCCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl	Dichlorobenzenes	176.0347572
Propiconazole|C11121	324.0664823	-1	[M+H-H2O]+	STJLVHWMYQXCPB-UHFFFAOYSA-N	C15H17Cl2N3O2	CCCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl	Dichlorobenzenes	172.9448665
Propiconazole|C11121	364.0590823	-1	[M+Na]+	STJLVHWMYQXCPB-UHFFFAOYSA-N	C15H17Cl2N3O2	CCCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl	Dichlorobenzenes	179.7122626
Propiconazole|C11121	359.1036823	-1	[M+NH4]+	STJLVHWMYQXCPB-UHFFFAOYSA-N	C15H17Cl2N3O2	CCCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl	Dichlorobenzenes	178.8922846
DTP|C11122	285.019233	-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	157.9120586
DTP|C11122	267.008633	-1	[M+H-H2O]+	FRFLVNQIJSMVHI-UHFFFAOYSA-N	C12H10Cl2N2O2	CC1=C(C(=O)N(N1)C)C(=O)C2=C(C=C(C=C2)Cl)Cl	NA	154.1838233
DTP|C11122	307.001233	-1	[M+Na]+	FRFLVNQIJSMVHI-UHFFFAOYSA-N	C12H10Cl2N2O2	CC1=C(C(=O)N(N1)C)C(=O)C2=C(C=C(C=C2)Cl)Cl	NA	162.3695131
DTP|C11122	302.045833	-1	[M+NH4]+	FRFLVNQIJSMVHI-UHFFFAOYSA-N	C12H10Cl2N2O2	CC1=C(C(=O)N(N1)C)C(=O)C2=C(C=C(C=C2)Cl)Cl	NA	161.3736469
Pyrazolate|C11123	439.0280835	-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	196.9063531
Pyrazolate|C11123	421.0174835	-1	[M+H-H2O]+	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	194.3396037
Pyrazolate|C11123	461.0100835	-1	[M+Na]+	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	199.9451387
Pyrazolate|C11123	456.0546835	-1	[M+NH4]+	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	199.2691512
Spiroxamine|C11124	298.2740796	-1	[M+H]+	PUYXTUJWRLOUCW-UHFFFAOYSA-N	C18H35NO2	CCCN(CC)CC1COC2(O1)CCC(CC2)C(C)(C)C	Ketals	177.8838324
Spiroxamine|C11124	280.2634796	-1	[M+H-H2O]+	PUYXTUJWRLOUCW-UHFFFAOYSA-N	C18H35NO2	CCCN(CC)CC1COC2(O1)CCC(CC2)C(C)(C)C	Ketals	175.0318661
Spiroxamine|C11124	320.2560796	-1	[M+Na]+	PUYXTUJWRLOUCW-UHFFFAOYSA-N	C18H35NO2	CCCN(CC)CC1COC2(O1)CCC(CC2)C(C)(C)C	Ketals	181.2783756
Spiroxamine|C11124	315.3006796	-1	[M+NH4]+	PUYXTUJWRLOUCW-UHFFFAOYSA-N	C18H35NO2	CCCN(CC)CC1COC2(O1)CCC(CC2)C(C)(C)C	Ketals	180.5214712
Sulfentrazone|C11125	386.9891731	-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	175.6936708
Sulfentrazone|C11125	368.9785731	-1	[M+H-H2O]+	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	172.9534159
Sulfentrazone|C11125	408.9711731	-1	[M+Na]+	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	178.9434383
Sulfentrazone|C11125	404.0157731	-1	[M+NH4]+	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	178.2199717
Tebufenpyrad|C11126	334.1680903	-1	[M+H]+	ZZYSLNWGKKDOML-UHFFFAOYSA-N	C18H24ClN3O	CCC1=NN(C(=C1Cl)C(=O)NCC2=CC=C(C=C2)C(C)(C)C)C	Phenylpropanes	179.1301644
Tebufenpyrad|C11126	316.1574903	-1	[M+H-H2O]+	ZZYSLNWGKKDOML-UHFFFAOYSA-N	C18H24ClN3O	CCC1=NN(C(=C1Cl)C(=O)NCC2=CC=C(C=C2)C(C)(C)C)C	Phenylpropanes	176.0921258
Tebufenpyrad|C11126	356.1500903	-1	[M+Na]+	ZZYSLNWGKKDOML-UHFFFAOYSA-N	C18H24ClN3O	CCC1=NN(C(=C1Cl)C(=O)NCC2=CC=C(C=C2)C(C)(C)C)C	Phenylpropanes	182.747217
Tebufenpyrad|C11126	351.1946903	-1	[M+NH4]+	ZZYSLNWGKKDOML-UHFFFAOYSA-N	C18H24ClN3O	CCC1=NN(C(=C1Cl)C(=O)NCC2=CC=C(C=C2)C(C)(C)C)C	Phenylpropanes	181.9405942
Triadimenol|C11127	296.1160546	-1	[M+H]+	BAZVSMNPJJMILC-UHFFFAOYSA-N	C14H18ClN3O2	CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O	Phenol ethers	166.6500184
Triadimenol|C11127	278.1054546	-1	[M+H-H2O]+	BAZVSMNPJJMILC-UHFFFAOYSA-N	C14H18ClN3O2	CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O	Phenol ethers	163.316545
Triadimenol|C11127	318.0980546	-1	[M+Na]+	BAZVSMNPJJMILC-UHFFFAOYSA-N	C14H18ClN3O2	CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O	Phenol ethers	170.626289
Triadimenol|C11127	313.1426546	-1	[M+NH4]+	BAZVSMNPJJMILC-UHFFFAOYSA-N	C14H18ClN3O2	CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O	Phenol ethers	169.7388274
2,4,5-Tribromo-1-(4-chlorobenzoyl)imidazole|C11128	440.7635268	-1	[M+H]+	OTPRLPCKQDZVGR-UHFFFAOYSA-N	C10H4Br3ClN2O	C1=CC(=CC=C1C(=O)N2C(=C(N=C2Br)Br)Br)Cl	4-halobenzoic acids and derivatives	176.2678691
2,4,5-Tribromo-1-(4-chlorobenzoyl)imidazole|C11128	422.7529268	-1	[M+H-H2O]+	OTPRLPCKQDZVGR-UHFFFAOYSA-N	C10H4Br3ClN2O	C1=CC(=CC=C1C(=O)N2C(=C(N=C2Br)Br)Br)Cl	4-halobenzoic acids and derivatives	173.4483335
2,4,5-Tribromo-1-(4-chlorobenzoyl)imidazole|C11128	462.7455268	-1	[M+Na]+	OTPRLPCKQDZVGR-UHFFFAOYSA-N	C10H4Br3ClN2O	C1=CC(=CC=C1C(=O)N2C(=C(N=C2Br)Br)Br)Cl	4-halobenzoic acids and derivatives	179.611146
2,4,5-Tribromo-1-(4-chlorobenzoyl)imidazole|C11128	457.7901268	-1	[M+NH4]+	OTPRLPCKQDZVGR-UHFFFAOYSA-N	C10H4Br3ClN2O	C1=CC(=CC=C1C(=O)N2C(=C(N=C2Br)Br)Br)Cl	4-halobenzoic acids and derivatives	178.8669093
Isatin|C11129	148.0393284	-1	[M+H]+	JXDYKVIHCLTXOP-UHFFFAOYSA-N	C8H5NO2	C1=CC=C2C(=C1)C(=O)C(=O)N2	Indolines	129.3618205
Isatin|C11129	130.0287284	-1	[M+H-H2O]+	JXDYKVIHCLTXOP-UHFFFAOYSA-N	C8H5NO2	C1=CC=C2C(=C1)C(=O)C(=O)N2	Indolines	124.5806114
Isatin|C11129	170.0213284	-1	[M+Na]+	JXDYKVIHCLTXOP-UHFFFAOYSA-N	C8H5NO2	C1=CC=C2C(=C1)C(=O)C(=O)N2	Indolines	135.1125197
Isatin|C11129	165.0659284	-1	[M+NH4]+	JXDYKVIHCLTXOP-UHFFFAOYSA-N	C8H5NO2	C1=CC=C2C(=C1)C(=O)C(=O)N2	Indolines	133.8243729
3-Hydroxyindolin-2-one|C11130	150.0549785	-1	[M+H]+	SGZFJWQQBHYNNF-UHFFFAOYSA-N	C8H7NO2	C1=CC=C2C(=C1)C(C(=O)N2)O	Indolines	131.5435231
3-Hydroxyindolin-2-one|C11130	132.0443785	-1	[M+H-H2O]+	SGZFJWQQBHYNNF-UHFFFAOYSA-N	C8H7NO2	C1=CC=C2C(=C1)C(C(=O)N2)O	Indolines	126.8064202
3-Hydroxyindolin-2-one|C11130	172.0369785	-1	[M+Na]+	SGZFJWQQBHYNNF-UHFFFAOYSA-N	C8H7NO2	C1=CC=C2C(=C1)C(C(=O)N2)O	Indolines	137.2400466
3-Hydroxyindolin-2-one|C11130	167.0815785	-1	[M+NH4]+	SGZFJWQQBHYNNF-UHFFFAOYSA-N	C8H7NO2	C1=CC=C2C(=C1)C(C(=O)N2)O	Indolines	135.9641446
2-Methoxy-estradiol-17beta 3-glucuronide|C11131	479.2275829	-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	213.5260399
2-Methoxy-estradiol-17beta 3-glucuronide|C11131	461.2169829	-1	[M+H-H2O]+	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	211.7900471
2-Methoxy-estradiol-17beta 3-glucuronide|C11131	501.2095829	-1	[M+Na]+	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	215.5563523
2-Methoxy-estradiol-17beta 3-glucuronide|C11131	496.2541829	-1	[M+NH4]+	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	215.1071615
2-Methoxyestrone 3-glucuronide|C11132	477.2119329	-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	212.3982521
2-Methoxyestrone 3-glucuronide|C11132	459.2013329	-1	[M+H-H2O]+	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	210.6184409
2-Methoxyestrone 3-glucuronide|C11132	499.1939329	-1	[M+Na]+	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	214.4817352
2-Methoxyestrone 3-glucuronide|C11132	494.2385329	-1	[M+NH4]+	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	214.0205888
Estrone glucuronide|C11133	447.2013682	-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	206.6238746
Estrone glucuronide|C11133	429.1907682	-1	[M+H-H2O]+	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	204.6566043
Estrone glucuronide|C11133	469.1833682	-1	[M+Na]+	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	208.9349319
Estrone glucuronide|C11133	464.2279682	-1	[M+NH4]+	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	208.4226062
Testosterone glucuronide|C11134	465.2483184	-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	213.44397
Testosterone glucuronide|C11134	447.2377184	-1	[M+H-H2O]+	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	211.7214656
Testosterone glucuronide|C11134	487.2303184	-1	[M+Na]+	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	215.4592791
Testosterone glucuronide|C11134	482.2749184	-1	[M+NH4]+	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	215.0133312
Androsterone glucuronide|C11135	467.2639685	-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	214.0205532
Androsterone glucuronide|C11135	449.2533685	-1	[M+H-H2O]+	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	212.3595367
Androsterone glucuronide|C11135	489.2459685	-1	[M+Na]+	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	215.9614767
Androsterone glucuronide|C11135	484.2905685	-1	[M+NH4]+	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	215.5322328
Dimethyl sulfone|C11142	95.01615048	-1	[M+H]+	HHVIBTZHLRERCL-UHFFFAOYSA-N	C2H6O2S	CS(=O)(=O)C	Sulfones	126.891813
Dimethyl sulfone|C11142	77.00555048	-1	[M+H-H2O]+	HHVIBTZHLRERCL-UHFFFAOYSA-N	C2H6O2S	CS(=O)(=O)C	Sulfones	122.6774859
Dimethyl sulfone|C11142	116.9981505	-1	[M+Na]+	HHVIBTZHLRERCL-UHFFFAOYSA-N	C2H6O2S	CS(=O)(=O)C	Sulfones	131.9587816
Dimethyl sulfone|C11142	112.0427505	-1	[M+NH4]+	HHVIBTZHLRERCL-UHFFFAOYSA-N	C2H6O2S	CS(=O)(=O)C	Sulfones	130.8239788
Dimethyl sulfoxide|C11143	79.02123586	-1	[M+H]+	IAZDPXIOMUYVGZ-UHFFFAOYSA-N	C2H6OS	CS(=O)C	Sulfoxides	123.8241878
Dimethyl sulfoxide|C11143	61.01063586	-1	[M+H-H2O]+	IAZDPXIOMUYVGZ-UHFFFAOYSA-N	C2H6OS	CS(=O)C	Sulfoxides	119.5422805
Dimethyl sulfoxide|C11143	101.0032359	-1	[M+Na]+	IAZDPXIOMUYVGZ-UHFFFAOYSA-N	C2H6OS	CS(=O)C	Sulfoxides	128.9760653
Dimethyl sulfoxide|C11143	96.04783586	-1	[M+NH4]+	IAZDPXIOMUYVGZ-UHFFFAOYSA-N	C2H6OS	CS(=O)C	Sulfoxides	127.821891
Methanesulfonic acid|C11145	96.99541502	-1	[M+H]+	AFVFQIVMOAPDHO-UHFFFAOYSA-N	CH4O3S	CS(=O)(=O)O	Organosulfonic acids	116.5078393
Methanesulfonic acid|C11145	78.98481502	-1	[M+H-H2O]+	AFVFQIVMOAPDHO-UHFFFAOYSA-N	CH4O3S	CS(=O)(=O)O	Organosulfonic acids	112.1933501
Methanesulfonic acid|C11145	118.977415	-1	[M+Na]+	AFVFQIVMOAPDHO-UHFFFAOYSA-N	CH4O3S	CS(=O)(=O)O	Organosulfonic acids	121.7006469
Methanesulfonic acid|C11145	114.022015	-1	[M+NH4]+	AFVFQIVMOAPDHO-UHFFFAOYSA-N	CH4O3S	CS(=O)(=O)O	Organosulfonic acids	120.5371331
Methylmercury chloride|C11146	252.9702708	-1	[M+H]+	BABMCXWQNSQAOC-UHFFFAOYSA-M	CH3ClHg	C[Hg]Cl	Organic metal halides	122.7926156
Methylmercury chloride|C11146	234.9596708	-1	[M+H-H2O]+	BABMCXWQNSQAOC-UHFFFAOYSA-M	CH3ClHg	C[Hg]Cl	Organic metal halides	119.6961589
Methylmercury chloride|C11146	274.9522708	-1	[M+Na]+	BABMCXWQNSQAOC-UHFFFAOYSA-M	CH3ClHg	C[Hg]Cl	Organic metal halides	126.4934787
Methylmercury chloride|C11146	269.9968708	-1	[M+NH4]+	BABMCXWQNSQAOC-UHFFFAOYSA-M	CH3ClHg	C[Hg]Cl	Organic metal halides	125.6667713
TCE epoxide|C11148	146.9165977	-1	[M+H]+	CMMXCVYESRODNH-UHFFFAOYSA-N	C2HCl3O	C1(C(O1)(Cl)Cl)Cl	Epoxides	127.523268
TCE epoxide|C11148	128.9059977	-1	[M+H-H2O]+	CMMXCVYESRODNH-UHFFFAOYSA-N	C2HCl3O	C1(C(O1)(Cl)Cl)Cl	Epoxides	123.0238113
TCE epoxide|C11148	168.8985977	-1	[M+Na]+	CMMXCVYESRODNH-UHFFFAOYSA-N	C2HCl3O	C1(C(O1)(Cl)Cl)Cl	Epoxides	132.9312087
TCE epoxide|C11148	163.9431977	-1	[M+NH4]+	CMMXCVYESRODNH-UHFFFAOYSA-N	C2HCl3O	C1(C(O1)(Cl)Cl)Cl	Epoxides	131.7202174
Dichloroacetate|C11149	128.9504847	-1	[M+H]+	JXTHNDFMNIQAHM-UHFFFAOYSA-N	C2H2Cl2O2	C(C(=O)O)(Cl)Cl	Alpha-halocarboxylic acids	129.1995722
Dichloroacetate|C11149	110.9398847	-1	[M+H-H2O]+	JXTHNDFMNIQAHM-UHFFFAOYSA-N	C2H2Cl2O2	C(C(=O)O)(Cl)Cl	Alpha-halocarboxylic acids	125.0482889
Dichloroacetate|C11149	150.9324847	-1	[M+Na]+	JXTHNDFMNIQAHM-UHFFFAOYSA-N	C2H2Cl2O2	C(C(=O)O)(Cl)Cl	Alpha-halocarboxylic acids	134.186405
Dichloroacetate|C11149	145.9770847	-1	[M+NH4]+	JXTHNDFMNIQAHM-UHFFFAOYSA-N	C2H2Cl2O2	C(C(=O)O)(Cl)Cl	Alpha-halocarboxylic acids	133.0699699
Trichloroacetate|C11150	162.9115123	-1	[M+H]+	YNJBWRMUSHSURL-UHFFFAOYSA-N	C2HCl3O2	C(=O)(C(Cl)(Cl)Cl)O	Alpha-halocarboxylic acids	130.9182522
Trichloroacetate|C11150	144.9009123	-1	[M+H-H2O]+	YNJBWRMUSHSURL-UHFFFAOYSA-N	C2HCl3O2	C(=O)(C(Cl)(Cl)Cl)O	Alpha-halocarboxylic acids	127.0330305
Trichloroacetate|C11150	184.8935123	-1	[M+Na]+	YNJBWRMUSHSURL-UHFFFAOYSA-N	C2HCl3O2	C(=O)(C(Cl)(Cl)Cl)O	Alpha-halocarboxylic acids	135.5777947
Trichloroacetate|C11150	179.9381123	-1	[M+NH4]+	YNJBWRMUSHSURL-UHFFFAOYSA-N	C2HCl3O2	C(=O)(C(Cl)(Cl)Cl)O	Alpha-halocarboxylic acids	134.5353788
Phenylmercury acetate|C11151	339.0303726	-1	[M+H]+	XEBWQGVWTUSTLN-UHFFFAOYSA-M	C8H8HgO2	CC(=O)O[Hg]C1=CC=CC=C1	Benzene and substituted derivatives	153.2393072
Phenylmercury acetate|C11151	321.0197726	-1	[M+H-H2O]+	XEBWQGVWTUSTLN-UHFFFAOYSA-M	C8H8HgO2	CC(=O)O[Hg]C1=CC=CC=C1	Benzene and substituted derivatives	150.0473614
Phenylmercury acetate|C11151	361.0123726	-1	[M+Na]+	XEBWQGVWTUSTLN-UHFFFAOYSA-M	C8H8HgO2	CC(=O)O[Hg]C1=CC=CC=C1	Benzene and substituted derivatives	157.0417416
Phenylmercury acetate|C11151	356.0569726	-1	[M+NH4]+	XEBWQGVWTUSTLN-UHFFFAOYSA-M	C8H8HgO2	CC(=O)O[Hg]C1=CC=CC=C1	Benzene and substituted derivatives	156.193568
Tetraphenylphosphonium|C11152	340.1375624	-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	178.9477457
Tetraphenylphosphonium|C11152	322.1269624	-1	[M+H-H2O]+	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	175.879011
Tetraphenylphosphonium|C11152	362.1195624	-1	[M+Na]+	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	182.6020112
Tetraphenylphosphonium|C11152	357.1641624	-1	[M+NH4]+	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	181.7870246
Teniposide|C11153	657.1636623	-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	241.3717927
Teniposide|C11153	639.1530623	-1	[M+H-H2O]+	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	240.5506106
Teniposide|C11153	679.1456623	-1	[M+Na]+	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	242.2923297
Teniposide|C11153	674.1902623	-1	[M+NH4]+	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	242.0926399
Trimetrexate|C11154	370.1873898	-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	190.7099468
Trimetrexate|C11154	352.1767898	-1	[M+H-H2O]+	NOYPYLRCIDNJJB-UHFFFAOYSA-N	C19H23N5O3	CC1=C(C=CC2=C1C(=NC(=N2)N)N)CNC3=CC(=C(C(=C3)OC)OC)OC	Quinazolinamines	187.9374153
Trimetrexate|C11154	392.1693898	-1	[M+Na]+	NOYPYLRCIDNJJB-UHFFFAOYSA-N	C19H23N5O3	CC1=C(C=CC2=C1C(=NC(=N2)N)N)CNC3=CC(=C(C(=C3)OC)OC)OC	Quinazolinamines	194.0009322
Trimetrexate|C11154	387.2139898	-1	[M+NH4]+	NOYPYLRCIDNJJB-UHFFFAOYSA-N	C19H23N5O3	CC1=C(C=CC2=C1C(=NC(=N2)N)N)CNC3=CC(=C(C(=C3)OC)OC)OC	Quinazolinamines	193.2680004
n-Propyl gallate|C11155	213.0757736	-1	[M+H]+	ZTHYODDOHIVTJV-UHFFFAOYSA-N	C10H12O5	CCCOC(=O)C1=CC(=C(C(=C1)O)O)O	Galloyl esters	147.1000214
n-Propyl gallate|C11155	195.0651736	-1	[M+H-H2O]+	ZTHYODDOHIVTJV-UHFFFAOYSA-N	C10H12O5	CCCOC(=O)C1=CC(=C(C(=C1)O)O)O	Galloyl esters	143.2010715
n-Propyl gallate|C11155	235.0577736	-1	[M+Na]+	ZTHYODDOHIVTJV-UHFFFAOYSA-N	C10H12O5	CCCOC(=O)C1=CC(=C(C(=C1)O)O)O	Galloyl esters	151.7696042
n-Propyl gallate|C11155	230.1023736	-1	[M+NH4]+	ZTHYODDOHIVTJV-UHFFFAOYSA-N	C10H12O5	CCCOC(=O)C1=CC(=C(C(=C1)O)O)O	Galloyl esters	150.7255652
Triadimefon|C11156	294.1004046	-1	[M+H]+	WURBVZBTWMNKQT-UHFFFAOYSA-N	C14H16ClN3O2	CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl	Phenol ethers	164.552705
Triadimefon|C11156	276.0898046	-1	[M+H-H2O]+	WURBVZBTWMNKQT-UHFFFAOYSA-N	C14H16ClN3O2	CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl	Phenol ethers	161.1622627
Triadimefon|C11156	316.0824046	-1	[M+Na]+	WURBVZBTWMNKQT-UHFFFAOYSA-N	C14H16ClN3O2	CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl	Phenol ethers	168.5985951
Triadimefon|C11156	311.1270046	-1	[M+NH4]+	WURBVZBTWMNKQT-UHFFFAOYSA-N	C14H16ClN3O2	CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl	Phenol ethers	167.695432
Topotecan|C11158	422.171071	-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	198.9756947
Topotecan|C11158	404.160471	-1	[M+H-H2O]+	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	196.3648388
Topotecan|C11158	444.153071	-1	[M+Na]+	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	202.0710747
Topotecan|C11158	439.197671	-1	[M+NH4]+	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	201.382066
Tiron|C11159	314.9215977	-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	174.3575713
Tiron|C11159	296.9109977	-1	[M+H-H2O]+	ISWQCIVKKSOKNN-UHFFFAOYSA-L	C6H4Na2O8S2	C1=C(C=C(C(=C1S(=O)(=O)[O-])O)O)S(=O)(=O)[O-].[Na+].[Na+]	NA	171.2890885
Tiron|C11159	336.9035977	-1	[M+Na]+	ISWQCIVKKSOKNN-UHFFFAOYSA-L	C6H4Na2O8S2	C1=C(C=C(C(=C1S(=O)(=O)[O-])O)O)S(=O)(=O)[O-].[Na+].[Na+]	NA	178.0110494
Tiron|C11159	331.9481977	-1	[M+NH4]+	ISWQCIVKKSOKNN-UHFFFAOYSA-L	C6H4Na2O8S2	C1=C(C=C(C(=C1S(=O)(=O)[O-])O)O)S(=O)(=O)[O-].[Na+].[Na+]	NA	177.196289
Thiram|C11160	240.9956325	-1	[M+H]+	KUAZQDVKQLNFPE-UHFFFAOYSA-N	C6H12N2S4	CN(C)C(=S)SSC(=S)N(C)C	Thiuram disulfides	143.4811972
Thiram|C11160	222.9850325	-1	[M+H-H2O]+	KUAZQDVKQLNFPE-UHFFFAOYSA-N	C6H12N2S4	CN(C)C(=S)SSC(=S)N(C)C	Thiuram disulfides	140.5205809
Thiram|C11160	262.9776325	-1	[M+Na]+	KUAZQDVKQLNFPE-UHFFFAOYSA-N	C6H12N2S4	CN(C)C(=S)SSC(=S)N(C)C	Thiuram disulfides	147.0082639
Thiram|C11160	258.0222325	-1	[M+NH4]+	KUAZQDVKQLNFPE-UHFFFAOYSA-N	C6H12N2S4	CN(C)C(=S)SSC(=S)N(C)C	Thiuram disulfides	146.2215008
Ethidium bromide|C11161	394.0913599	-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	198.8554538
Ethidium bromide|C11161	376.0807599	-1	[M+H-H2O]+	ZMMJGEGLRURXTF-UHFFFAOYSA-N	C21H20BrN3	CC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)N)N.[Br-]	Phenylquinolines	196.0057396
Ethidium bromide|C11161	416.0733599	-1	[M+Na]+	ZMMJGEGLRURXTF-UHFFFAOYSA-N	C21H20BrN3	CC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)N)N.[Br-]	Phenylquinolines	202.2412874
Ethidium bromide|C11161	411.1179599	-1	[M+NH4]+	ZMMJGEGLRURXTF-UHFFFAOYSA-N	C21H20BrN3	CC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)N)N.[Br-]	Phenylquinolines	201.4869121
5'-Methoxyhydnocarpin-D|C11162	495.1285971	-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	215.6566527
5'-Methoxyhydnocarpin-D|C11162	477.1179971	-1	[M+H-H2O]+	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	213.498965
5'-Methoxyhydnocarpin-D|C11162	517.1105971	-1	[M+Na]+	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	218.1975907
5'-Methoxyhydnocarpin-D|C11162	512.1551971	-1	[M+NH4]+	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	217.6336855
N-(2-Methoxyphenyl)-N'-(2-naphtyl)urea|C11163	293.1284779	-1	[M+H]+	ISADADAHPHHLEM-UHFFFAOYSA-N	C18H16N2O2	COC1=CC=CC=C1NC(=O)NC2=CC3=CC=CC=C3C=C2	Naphthalenes	169.692803
N-(2-Methoxyphenyl)-N'-(2-naphtyl)urea|C11163	275.1178779	-1	[M+H-H2O]+	ISADADAHPHHLEM-UHFFFAOYSA-N	C18H16N2O2	COC1=CC=CC=C1NC(=O)NC2=CC3=CC=CC=C3C=C2	Naphthalenes	166.1342857
N-(2-Methoxyphenyl)-N'-(2-naphtyl)urea|C11163	315.1104779	-1	[M+Na]+	ISADADAHPHHLEM-UHFFFAOYSA-N	C18H16N2O2	COC1=CC=CC=C1NC(=O)NC2=CC3=CC=CC=C3C=C2	Naphthalenes	173.9433082
N-(2-Methoxyphenyl)-N'-(2-naphtyl)urea|C11163	310.1550779	-1	[M+NH4]+	ISADADAHPHHLEM-UHFFFAOYSA-N	C18H16N2O2	COC1=CC=CC=C1NC(=O)NC2=CC3=CC=CC=C3C=C2	Naphthalenes	172.9940721
CCCP|C11164	205.0275739	-1	[M+H]+	UGTJLJZQQFGTJD-UHFFFAOYSA-N	C9H5ClN4	C1=CC(=CC(=C1)Cl)NN=C(C#N)C#N	Phenylhydrazines	141.0138093
CCCP|C11164	187.0169739	-1	[M+H-H2O]+	UGTJLJZQQFGTJD-UHFFFAOYSA-N	C9H5ClN4	C1=CC(=CC(=C1)Cl)NN=C(C#N)C#N	Phenylhydrazines	137.0686986
CCCP|C11164	227.0095739	-1	[M+Na]+	UGTJLJZQQFGTJD-UHFFFAOYSA-N	C9H5ClN4	C1=CC(=CC(=C1)Cl)NN=C(C#N)C#N	Phenylhydrazines	145.7402189
CCCP|C11164	222.0541739	-1	[M+NH4]+	UGTJLJZQQFGTJD-UHFFFAOYSA-N	C9H5ClN4	C1=CC(=CC(=C1)Cl)NN=C(C#N)C#N	Phenylhydrazines	144.6833244
Thiolactomycin|C11165	211.0787508	-1	[M+H]+	HGCGJTZCWZFGBT-XUIVZRPNSA-N	C11H14O2S	CC1=C(S[C@](C1=O)(C)/C=C(\C)/C=C)O	Vinylogous thioesters	142.766519
Thiolactomycin|C11165	193.0681508	-1	[M+H-H2O]+	HGCGJTZCWZFGBT-XUIVZRPNSA-N	C11H14O2S	CC1=C(S[C@](C1=O)(C)/C=C(\C)/C=C)O	Vinylogous thioesters	138.8224395
Thiolactomycin|C11165	233.0607508	-1	[M+Na]+	HGCGJTZCWZFGBT-XUIVZRPNSA-N	C11H14O2S	CC1=C(S[C@](C1=O)(C)/C=C(\C)/C=C)O	Vinylogous thioesters	147.492463
Thiolactomycin|C11165	228.1053508	-1	[M+NH4]+	HGCGJTZCWZFGBT-XUIVZRPNSA-N	C11H14O2S	CC1=C(S[C@](C1=O)(C)/C=C(\C)/C=C)O	Vinylogous thioesters	146.4355963
SDS|C11166	289.1444248	-1	[M+H]+	DBMJMQXJHONAFJ-UHFFFAOYSA-M	C12H25NaO4S	CCCCCCCCCCCCOS(=O)(=O)[O-].[Na+]	NA	172.5049207
SDS|C11166	271.1338248	-1	[M+H-H2O]+	DBMJMQXJHONAFJ-UHFFFAOYSA-M	C12H25NaO4S	CCCCCCCCCCCCOS(=O)(=O)[O-].[Na+]	NA	169.7179443
SDS|C11166	311.1264248	-1	[M+Na]+	DBMJMQXJHONAFJ-UHFFFAOYSA-M	C12H25NaO4S	CCCCCCCCCCCCOS(=O)(=O)[O-].[Na+]	NA	175.8226356
SDS|C11166	306.1710248	-1	[M+NH4]+	DBMJMQXJHONAFJ-UHFFFAOYSA-M	C12H25NaO4S	CCCCCCCCCCCCOS(=O)(=O)[O-].[Na+]	NA	175.0828116
Tetrabenazine|C11168	318.2063939	-1	[M+H]+	MKJIEFSOBYUXJB-UHFFFAOYSA-N	C19H27NO3	CC(C)CC1CN2CCC3=CC(=C(C=C3C2CC1=O)OC)OC	Tetrahydroisoquinolines	178.1831547
Tetrabenazine|C11168	300.1957939	-1	[M+H-H2O]+	MKJIEFSOBYUXJB-UHFFFAOYSA-N	C19H27NO3	CC(C)CC1CN2CCC3=CC(=C(C=C3C2CC1=O)OC)OC	Tetrahydroisoquinolines	175.0171376
Tetrabenazine|C11168	340.1883939	-1	[M+Na]+	MKJIEFSOBYUXJB-UHFFFAOYSA-N	C19H27NO3	CC(C)CC1CN2CCC3=CC(=C(C=C3C2CC1=O)OC)OC	Tetrahydroisoquinolines	181.9570921
Tetrabenazine|C11168	335.2329939	-1	[M+NH4]+	MKJIEFSOBYUXJB-UHFFFAOYSA-N	C19H27NO3	CC(C)CC1CN2CCC3=CC(=C(C=C3C2CC1=O)OC)OC	Tetrahydroisoquinolines	181.1150404
Sulfathiazole|C11169	256.0209186	-1	[M+H]+	JNMRHUJNCSQMMB-UHFFFAOYSA-N	C9H9N3O2S2	C1=CC(=CC=C1N)S(=O)(=O)NC2=NC=CS2	Aminobenzenesulfonamides	156.031497
Sulfathiazole|C11169	238.0103186	-1	[M+H-H2O]+	JNMRHUJNCSQMMB-UHFFFAOYSA-N	C9H9N3O2S2	C1=CC(=CC=C1N)S(=O)(=O)NC2=NC=CS2	Aminobenzenesulfonamides	152.2337832
Sulfathiazole|C11169	278.0029186	-1	[M+Na]+	JNMRHUJNCSQMMB-UHFFFAOYSA-N	C9H9N3O2S2	C1=CC(=CC=C1N)S(=O)(=O)NC2=NC=CS2	Aminobenzenesulfonamides	160.5746324
Sulfathiazole|C11169	273.0475186	-1	[M+NH4]+	JNMRHUJNCSQMMB-UHFFFAOYSA-N	C9H9N3O2S2	C1=CC(=CC=C1N)S(=O)(=O)NC2=NC=CS2	Aminobenzenesulfonamides	159.5593705
Sulbenicillin|C11170	415.0628431	-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	187.7671847
Sulbenicillin|C11170	397.0522431	-1	[M+H-H2O]+	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	185.4777892
Sulbenicillin|C11170	437.0448431	-1	[M+Na]+	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	190.4686523
Sulbenicillin|C11170	432.0894431	-1	[M+NH4]+	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	189.8685884
Sodium deoxycholate|C11171	415.2819043	-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	216.5326497
Sodium deoxycholate|C11171	397.2713043	-1	[M+H-H2O]+	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	214.5426109
Sodium deoxycholate|C11171	437.2639043	-1	[M+Na]+	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	218.8770567
Sodium deoxycholate|C11171	432.3085043	-1	[M+NH4]+	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	218.3566823
Simazine|C11172	202.0854232	-1	[M+H]+	ODCWYMIRDDJXKW-UHFFFAOYSA-N	C7H12ClN5	CCNC1=NC(=NC(=N1)Cl)NCC	Chloro-s-triazines	144.2957906
Simazine|C11172	184.0748232	-1	[M+H-H2O]+	ODCWYMIRDDJXKW-UHFFFAOYSA-N	C7H12ClN5	CCNC1=NC(=NC(=N1)Cl)NCC	Chloro-s-triazines	140.3660236
Simazine|C11172	224.0674232	-1	[M+Na]+	ODCWYMIRDDJXKW-UHFFFAOYSA-N	C7H12ClN5	CCNC1=NC(=NC(=N1)Cl)NCC	Chloro-s-triazines	149.0035633
Simazine|C11172	219.1120232	-1	[M+NH4]+	ODCWYMIRDDJXKW-UHFFFAOYSA-N	C7H12ClN5	CCNC1=NC(=NC(=N1)Cl)NCC	Chloro-s-triazines	147.9508613
SN-38|C11173	393.1445219	-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	192.9912746
SN-38|C11173	375.1339219	-1	[M+H-H2O]+	FJHBVJOVLFPMQE-QFIPXVFZSA-N	C22H20N2O5	CCC1=C2C=C(C=CC2=NC3=C1CN4C3=CC5=C(C4=O)COC(=O)[C@@]5(CC)O)O	Camptothecins	190.1202178
SN-38|C11173	415.1265219	-1	[M+Na]+	FJHBVJOVLFPMQE-QFIPXVFZSA-N	C22H20N2O5	CCC1=C2C=C(C=CC2=NC3=C1CN4C3=CC5=C(C4=O)COC(=O)[C@@]5(CC)O)O	Camptothecins	196.4031376
SN-38|C11173	410.1711219	-1	[M+NH4]+	FJHBVJOVLFPMQE-QFIPXVFZSA-N	C22H20N2O5	CCC1=C2C=C(C=CC2=NC3=C1CN4C3=CC5=C(C4=O)COC(=O)[C@@]5(CC)O)O	Camptothecins	195.6428962
1-Diphosinositol pentakisphosphate|C11174	740.8350019	-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	222.7690475
1-Diphosinositol pentakisphosphate|C11174	722.8244019	-1	[M+H-H2O]+	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	222.2297642
1-Diphosinositol pentakisphosphate|C11174	762.8170019	-1	[M+Na]+	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	223.3427094
1-Diphosinositol pentakisphosphate|C11174	757.8616019	-1	[M+NH4]+	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	223.2214744
S-(2,4-Dinitrophenyl)glutathione|C11175	474.092563	-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	196.475339
S-(2,4-Dinitrophenyl)glutathione|C11175	456.081963	-1	[M+H-H2O]+	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	194.7622158
S-(2,4-Dinitrophenyl)glutathione|C11175	496.074563	-1	[M+Na]+	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	198.4762486
S-(2,4-Dinitrophenyl)glutathione|C11175	491.119163	-1	[M+NH4]+	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	198.0338292
Rhodamine 6G|C11177	479.2096208	-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	218.1416401
Rhodamine 6G|C11177	461.1990208	-1	[M+H-H2O]+	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	216.0589076
Rhodamine 6G|C11177	501.1916208	-1	[M+Na]+	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	220.5985888
Rhodamine 6G|C11177	496.2362208	-1	[M+NH4]+	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	220.0528985
Resazurin|C11178	230.0448078	-1	[M+H]+	PLXBWHJQWKZRKG-UHFFFAOYSA-N	C12H7NO4	C1=CC2=C(C=C1O)OC3=CC(=O)C=CC3=[N+]2[O-]	Phenoxazines	149.0737103
Resazurin|C11178	212.0342078	-1	[M+H-H2O]+	PLXBWHJQWKZRKG-UHFFFAOYSA-N	C12H7NO4	C1=CC2=C(C=C1O)OC3=CC(=O)C=CC3=[N+]2[O-]	Phenoxazines	145.0710017
Resazurin|C11178	252.0268078	-1	[M+Na]+	PLXBWHJQWKZRKG-UHFFFAOYSA-N	C12H7NO4	C1=CC2=C(C=C1O)OC3=CC(=O)C=CC3=[N+]2[O-]	Phenoxazines	153.8687499
Resazurin|C11178	247.0714078	-1	[M+NH4]+	PLXBWHJQWKZRKG-UHFFFAOYSA-N	C12H7NO4	C1=CC2=C(C=C1O)OC3=CC(=O)C=CC3=[N+]2[O-]	Phenoxazines	152.7965434
Pyronine Y|C11179	303.1258911	-1	[M+H]+	INCIMLINXXICKS-UHFFFAOYSA-M	C17H19ClN2O	CN(C)C1=CC2=C(C=C1)C=C3C=CC(=[N+](C)C)C=C3O2.[Cl-]	Xanthenes	179.7267798
Pyronine Y|C11179	285.1152911	-1	[M+H-H2O]+	INCIMLINXXICKS-UHFFFAOYSA-M	C17H19ClN2O	CN(C)C1=CC2=C(C=C1)C=C3C=CC(=[N+](C)C)C=C3O2.[Cl-]	Xanthenes	176.4932621
Pyronine Y|C11179	325.1078911	-1	[M+Na]+	INCIMLINXXICKS-UHFFFAOYSA-M	C17H19ClN2O	CN(C)C1=CC2=C(C=C1)C=C3C=CC(=[N+](C)C)C=C3O2.[Cl-]	Xanthenes	183.5847741
Pyronine Y|C11179	320.1524911	-1	[M+NH4]+	INCIMLINXXICKS-UHFFFAOYSA-M	C17H19ClN2O	CN(C)C1=CC2=C(C=C1)C=C3C=CC(=[N+](C)C)C=C3O2.[Cl-]	Xanthenes	182.7236159
Pyrimethanil|C11180	200.1182475	-1	[M+H]+	ZLIBICFPKPWGIZ-UHFFFAOYSA-N	C12H13N3	CC1=CC(=NC(=N1)NC2=CC=CC=C2)C	Aniline and substituted anilines	143.1737993
Pyrimethanil|C11180	182.1076475	-1	[M+H-H2O]+	ZLIBICFPKPWGIZ-UHFFFAOYSA-N	C12H13N3	CC1=CC(=NC(=N1)NC2=CC=CC=C2)C	Aniline and substituted anilines	138.8362996
Pyrimethanil|C11180	222.1002475	-1	[M+Na]+	ZLIBICFPKPWGIZ-UHFFFAOYSA-N	C12H13N3	CC1=CC(=NC(=N1)NC2=CC=CC=C2)C	Aniline and substituted anilines	148.3794467
Pyrimethanil|C11180	217.1448475	-1	[M+NH4]+	ZLIBICFPKPWGIZ-UHFFFAOYSA-N	C12H13N3	CC1=CC(=NC(=N1)NC2=CC=CC=C2)C	Aniline and substituted anilines	147.2144941
Proflavine|C11181	210.1025974	-1	[M+H]+	WDVSHHCDHLJJJR-UHFFFAOYSA-N	C13H11N3	C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N	Acridines	147.4862478
Proflavine|C11181	192.0919974	-1	[M+H-H2O]+	WDVSHHCDHLJJJR-UHFFFAOYSA-N	C13H11N3	C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N	Acridines	143.1849326
Proflavine|C11181	232.0845974	-1	[M+Na]+	WDVSHHCDHLJJJR-UHFFFAOYSA-N	C13H11N3	C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N	Acridines	152.646991
Proflavine|C11181	227.1291974	-1	[M+NH4]+	WDVSHHCDHLJJJR-UHFFFAOYSA-N	C13H11N3	C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N	Acridines	151.4922308
Prochloraz|C11182	376.0381099	-1	[M+H]+	TVLSRXXIMLFWEO-UHFFFAOYSA-N	C15H16Cl3N3O2	CCCN(CCOC1=C(C=C(C=C1Cl)Cl)Cl)C(=O)N2C=CN=C2	Phenol ethers	179.9232423
Prochloraz|C11182	358.0275099	-1	[M+H-H2O]+	TVLSRXXIMLFWEO-UHFFFAOYSA-N	C15H16Cl3N3O2	CCCN(CCOC1=C(C=C(C=C1Cl)Cl)Cl)C(=O)N2C=CN=C2	Phenol ethers	177.1053627
Prochloraz|C11182	398.0201099	-1	[M+Na]+	TVLSRXXIMLFWEO-UHFFFAOYSA-N	C15H16Cl3N3O2	CCCN(CCOC1=C(C=C(C=C1Cl)Cl)Cl)C(=O)N2C=CN=C2	Phenol ethers	183.2682288
Prochloraz|C11182	393.0647099	-1	[M+NH4]+	TVLSRXXIMLFWEO-UHFFFAOYSA-N	C15H16Cl3N3O2	CCCN(CCOC1=C(C=C(C=C1Cl)Cl)Cl)C(=O)N2C=CN=C2	Phenol ethers	182.5232534
PMEG|C11184	290.0649052	-1	[M+H]+	NZVORGQIEFTOQZ-UHFFFAOYSA-N	C8H12N5O5P	C1=NC2=C(N1CCOCP(=O)(O)O)NC(=NC2=O)N	Hypoxanthines	160.6310109
PMEG|C11184	272.0543052	-1	[M+H-H2O]+	NZVORGQIEFTOQZ-UHFFFAOYSA-N	C8H12N5O5P	C1=NC2=C(N1CCOCP(=O)(O)O)NC(=NC2=O)N	Hypoxanthines	157.3417805
PMEG|C11184	312.0469052	-1	[M+Na]+	NZVORGQIEFTOQZ-UHFFFAOYSA-N	C8H12N5O5P	C1=NC2=C(N1CCOCP(=O)(O)O)NC(=NC2=O)N	Hypoxanthines	164.5531357
PMEG|C11184	307.0915052	-1	[M+NH4]+	NZVORGQIEFTOQZ-UHFFFAOYSA-N	C8H12N5O5P	C1=NC2=C(N1CCOCP(=O)(O)O)NC(=NC2=O)N	Hypoxanthines	163.6778944
Nuarimol|C11185	315.069519	-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	170.6586658
Nuarimol|C11185	297.058919	-1	[M+H-H2O]+	SAPGTCDSBGMXCD-UHFFFAOYSA-N	C17H12ClFN2O	C1=CC=C(C(=C1)C(C2=CC=C(C=C2)F)(C3=CN=CN=C3)O)Cl	Diphenylmethanes	167.0913193
Nuarimol|C11185	337.051519	-1	[M+Na]+	SAPGTCDSBGMXCD-UHFFFAOYSA-N	C17H12ClFN2O	C1=CC=C(C(=C1)C(C2=CC=C(C=C2)F)(C3=CN=CN=C3)O)Cl	Diphenylmethanes	174.9188631
Nuarimol|C11185	332.096119	-1	[M+NH4]+	SAPGTCDSBGMXCD-UHFFFAOYSA-N	C17H12ClFN2O	C1=CC=C(C(=C1)C(C2=CC=C(C=C2)F)(C3=CN=CN=C3)O)Cl	Diphenylmethanes	173.9675447
Nonactin|C11186	737.447078	-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	269.3927975
Nonactin|C11186	719.436478	-1	[M+H-H2O]+	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	269.1716619
Nonactin|C11186	759.429078	-1	[M+Na]+	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	269.6014008
Nonactin|C11186	754.473678	-1	[M+NH4]+	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	269.5602318
Neburon|C11188	275.0712686	-1	[M+H]+	CCGPUGMWYLICGL-UHFFFAOYSA-N	C12H16Cl2N2O	CCCCN(C)C(=O)NC1=CC(=C(C=C1)Cl)Cl	N-phenylureas	159.96479
Neburon|C11188	257.0606686	-1	[M+H-H2O]+	CCGPUGMWYLICGL-UHFFFAOYSA-N	C12H16Cl2N2O	CCCCN(C)C(=O)NC1=CC(=C(C=C1)Cl)Cl	N-phenylureas	156.6630541
Neburon|C11188	297.0532686	-1	[M+Na]+	CCGPUGMWYLICGL-UHFFFAOYSA-N	C12H16Cl2N2O	CCCCN(C)C(=O)NC1=CC(=C(C=C1)Cl)Cl	N-phenylureas	163.903642
Neburon|C11188	292.0978686	-1	[M+NH4]+	CCGPUGMWYLICGL-UHFFFAOYSA-N	C12H16Cl2N2O	CCCCN(C)C(=O)NC1=CC(=C(C=C1)Cl)Cl	N-phenylureas	163.0244903
Hoechst 33342|C11189	453.2397597	-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	215.3108955
Hoechst 33342|C11189	435.2291597	-1	[M+H-H2O]+	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	213.323632
Hoechst 33342|C11189	475.2217597	-1	[M+Na]+	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	217.6471599
Hoechst 33342|C11189	470.2663597	-1	[M+NH4]+	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	217.1290748
Rhodamine 123|C11190	381.1000702	-1	[M+H]+	MYFATKRONKHHQL-UHFFFAOYSA-N	C21H17ClN2O3	COC(=O)C1=CC=CC=C1C2=C3C=CC(=[NH2+])C=C3OC4=C2C=CC(=C4)N.[Cl-]	Xanthenes	197.7463708
Rhodamine 123|C11190	363.0894702	-1	[M+H-H2O]+	MYFATKRONKHHQL-UHFFFAOYSA-N	C21H17ClN2O3	COC(=O)C1=CC=CC=C1C2=C3C=CC(=[NH2+])C=C3OC4=C2C=CC(=C4)N.[Cl-]	Xanthenes	194.9865145
Rhodamine 123|C11190	403.0820702	-1	[M+Na]+	MYFATKRONKHHQL-UHFFFAOYSA-N	C21H17ClN2O3	COC(=O)C1=CC=CC=C1C2=C3C=CC(=[NH2+])C=C3OC4=C2C=CC(=C4)N.[Cl-]	Xanthenes	201.0227337
Rhodamine 123|C11190	398.1266702	-1	[M+NH4]+	MYFATKRONKHHQL-UHFFFAOYSA-N	C21H17ClN2O3	COC(=O)C1=CC=CC=C1C2=C3C=CC(=[NH2+])C=C3OC4=C2C=CC(=C4)N.[Cl-]	Xanthenes	200.2930163
cis-(Z)-Flupenthixol|C11191	435.1712693	-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	201.1192209
cis-(Z)-Flupenthixol|C11191	417.1606693	-1	[M+H-H2O]+	NJMYODHXAKYRHW-DVZOWYKESA-N	C23H25F3N2OS	C1CN(CCN1CC/C=C\2/C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO	Thioxanthenes	198.8458172
cis-(Z)-Flupenthixol|C11191	457.1532693	-1	[M+Na]+	NJMYODHXAKYRHW-DVZOWYKESA-N	C23H25F3N2OS	C1CN(CCN1CC/C=C\2/C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO	Thioxanthenes	203.8019261
cis-(Z)-Flupenthixol|C11191	452.1978693	-1	[M+NH4]+	NJMYODHXAKYRHW-DVZOWYKESA-N	C23H25F3N2OS	C1CN(CCN1CC/C=C\2/C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO	Thioxanthenes	203.2060176
Morfamquat|C11194	539.2186613	-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	230.9284814
Morfamquat|C11194	521.2080613	-1	[M+H-H2O]+	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	229.4680861
Morfamquat|C11194	561.2006613	-1	[M+Na]+	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	232.627091
Morfamquat|C11194	556.2452613	-1	[M+NH4]+	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	232.2522199
Mitoxantrone|C11195	445.2081848	-1	[M+H]+	KKZJGLLVHKMTCM-UHFFFAOYSA-N	C22H28N4O6	C1=CC(=C2C(=C1NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCCO	Anthraquinones	203.4374253
Mitoxantrone|C11195	427.1975848	-1	[M+H-H2O]+	KKZJGLLVHKMTCM-UHFFFAOYSA-N	C22H28N4O6	C1=CC(=C2C(=C1NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCCO	Anthraquinones	201.423234
Mitoxantrone|C11195	467.1901848	-1	[M+Na]+	KKZJGLLVHKMTCM-UHFFFAOYSA-N	C22H28N4O6	C1=CC(=C2C(=C1NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCCO	Anthraquinones	205.8049137
Mitoxantrone|C11195	462.2347848	-1	[M+NH4]+	KKZJGLLVHKMTCM-UHFFFAOYSA-N	C22H28N4O6	C1=CC(=C2C(=C1NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCCO	Anthraquinones	205.2799482
Methomyl|C11196	163.0535986	-1	[M+H]+	UHXUZOCRWCRNSJ-QPJJXVBHSA-N	C5H10N2O2S	C/C(=N\OC(=O)NC)/SC	Carboximidic acids and derivatives	135.3245529
Methomyl|C11196	145.0429986	-1	[M+H-H2O]+	UHXUZOCRWCRNSJ-QPJJXVBHSA-N	C5H10N2O2S	C/C(=N\OC(=O)NC)/SC	Carboximidic acids and derivatives	131.5928411
Methomyl|C11196	185.0355986	-1	[M+Na]+	UHXUZOCRWCRNSJ-QPJJXVBHSA-N	C5H10N2O2S	C/C(=N\OC(=O)NC)/SC	Carboximidic acids and derivatives	139.7957846
Methomyl|C11196	180.0801986	-1	[M+NH4]+	UHXUZOCRWCRNSJ-QPJJXVBHSA-N	C5H10N2O2S	C/C(=N\OC(=O)NC)/SC	Carboximidic acids and derivatives	138.7959076
Cefpirome|C11199	515.11661	-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	210.8549041
Cefpirome|C11199	497.10601	-1	[M+H-H2O]+	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	209.3416437
Cefpirome|C11199	537.09861	-1	[M+Na]+	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	212.6129804
Cefpirome|C11199	532.14321	-1	[M+NH4]+	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	212.2251908
Lenacil|C11200	235.144128	-1	[M+H]+	ZTMKADLOSYKWCA-UHFFFAOYSA-N	C13H18N2O2	C1CCC(CC1)N2C(=O)C3=C(CCC3)NC2=O	Hydroxypyrimidines	155.3181162
Lenacil|C11200	217.133528	-1	[M+H-H2O]+	ZTMKADLOSYKWCA-UHFFFAOYSA-N	C13H18N2O2	C1CCC(CC1)N2C(=O)C3=C(CCC3)NC2=O	Hydroxypyrimidines	151.6651691
Lenacil|C11200	257.126128	-1	[M+Na]+	ZTMKADLOSYKWCA-UHFFFAOYSA-N	C13H18N2O2	C1CCC(CC1)N2C(=O)C3=C(CCC3)NC2=O	Hydroxypyrimidines	159.6869268
Lenacil|C11200	252.170728	-1	[M+NH4]+	ZTMKADLOSYKWCA-UHFFFAOYSA-N	C13H18N2O2	C1CCC(CC1)N2C(=O)C3=C(CCC3)NC2=O	Hydroxypyrimidines	158.7107346
Isometamidium chloride|C11201	496.2011217	-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	225.6176157
Isometamidium chloride|C11201	478.1905217	-1	[M+H-H2O]+	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	223.6236796
Isometamidium chloride|C11201	518.1831217	-1	[M+Na]+	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	227.9616504
Isometamidium chloride|C11201	513.2277217	-1	[M+NH4]+	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	227.4418468
Cefclidin|C11202	551.1489728	-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	214.0131636
Cefclidin|C11202	533.1383728	-1	[M+H-H2O]+	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	212.9425313
Cefclidin|C11202	573.1309728	-1	[M+Na]+	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	215.2348379
Cefclidin|C11202	568.1755728	-1	[M+NH4]+	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	214.9675916
Cefozopran|C11203	516.0867068	-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	208.7231198
Cefozopran|C11203	498.0761068	-1	[M+H-H2O]+	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	207.1613235
Cefozopran|C11203	538.0687068	-1	[M+Na]+	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	210.5391526
Cefozopran|C11203	533.1133068	-1	[M+NH4]+	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	210.1384217
p-Methylaminophenol sulfate|C11206	345.1115075	-1	[M+H]+	ZVNPWFOVUDMGRP-UHFFFAOYSA-N	C14H20N2O6S	CNC1=CC=C(C=C1)O.CNC1=CC=C(C=C1)O.OS(=O)(=O)O	Phenylalkylamines	180.6663095
p-Methylaminophenol sulfate|C11206	327.1009075	-1	[M+H-H2O]+	ZVNPWFOVUDMGRP-UHFFFAOYSA-N	C14H20N2O6S	CNC1=CC=C(C=C1)O.CNC1=CC=C(C=C1)O.OS(=O)(=O)O	Phenylalkylamines	177.7583443
p-Methylaminophenol sulfate|C11206	367.0935075	-1	[M+Na]+	ZVNPWFOVUDMGRP-UHFFFAOYSA-N	C14H20N2O6S	CNC1=CC=C(C=C1)O.CNC1=CC=C(C=C1)O.OS(=O)(=O)O	Phenylalkylamines	184.1226673
p-Methylaminophenol sulfate|C11206	362.1381075	-1	[M+NH4]+	ZVNPWFOVUDMGRP-UHFFFAOYSA-N	C14H20N2O6S	CNC1=CC=C(C=C1)O.CNC1=CC=C(C=C1)O.OS(=O)(=O)O	Phenylalkylamines	183.3524534
Fenapanil|C11207	254.1651978	-1	[M+H]+	OQOULEWDDRNBSG-UHFFFAOYSA-N	C16H19N3	CCCCC(CN1C=CN=C1)(C#N)C2=CC=CC=C2	N-substituted imidazoles	159.3579095
Fenapanil|C11207	236.1545978	-1	[M+H-H2O]+	OQOULEWDDRNBSG-UHFFFAOYSA-N	C16H19N3	CCCCC(CN1C=CN=C1)(C#N)C2=CC=CC=C2	N-substituted imidazoles	155.5470921
Fenapanil|C11207	276.1471978	-1	[M+Na]+	OQOULEWDDRNBSG-UHFFFAOYSA-N	C16H19N3	CCCCC(CN1C=CN=C1)(C#N)C2=CC=CC=C2	N-substituted imidazoles	163.9184616
Fenapanil|C11207	271.1917978	-1	[M+NH4]+	OQOULEWDDRNBSG-UHFFFAOYSA-N	C16H19N3	CCCCC(CN1C=CN=C1)(C#N)C2=CC=CC=C2	N-substituted imidazoles	162.8991365
Iprodione|C11208	330.0406967	-1	[M+H]+	ONUFESLQCSAYKA-UHFFFAOYSA-N	C13H13Cl2N3O3	CC(C)NC(=O)N1CC(=O)N(C1=O)C2=CC(=CC(=C2)Cl)Cl	Phenylhydantoins	168.7618402
Iprodione|C11208	312.0300967	-1	[M+H-H2O]+	ONUFESLQCSAYKA-UHFFFAOYSA-N	C13H13Cl2N3O3	CC(C)NC(=O)N1CC(=O)N(C1=O)C2=CC(=CC(=C2)Cl)Cl	Phenylhydantoins	165.7575971
Iprodione|C11208	352.0226967	-1	[M+Na]+	ONUFESLQCSAYKA-UHFFFAOYSA-N	C13H13Cl2N3O3	CC(C)NC(=O)N1CC(=O)N(C1=O)C2=CC(=CC(=C2)Cl)Cl	Phenylhydantoins	172.3352484
Iprodione|C11208	347.0672967	-1	[M+NH4]+	ONUFESLQCSAYKA-UHFFFAOYSA-N	C13H13Cl2N3O3	CC(C)NC(=O)N1CC(=O)N(C1=O)C2=CC(=CC(=C2)Cl)Cl	Phenylhydantoins	171.5386946
Cefoselis|C11210	523.1176726	-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	209.8147862
Cefoselis|C11210	505.1070726	-1	[M+H-H2O]+	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	208.3576034
Cefoselis|C11210	545.0996726	-1	[M+Na]+	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	211.5039368
Cefoselis|C11210	540.1442726	-1	[M+NH4]+	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	211.1317298
NIK250|C11212	510.1515986	-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	219.3424195
NIK250|C11212	492.1409986	-1	[M+H-H2O]+	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	217.5644994
NIK250|C11212	532.1335986	-1	[M+Na]+	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	221.424291
NIK250|C11212	527.1781986	-1	[M+NH4]+	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	220.9634391
Thiocarbohydrazide|C11214	107.0386172	-1	[M+H]+	LJTFFORYSFGNCT-UHFFFAOYSA-N	CH6N4S	C(=S)(NN)NN	Organosulfur compounds	130.0717942
Thiocarbohydrazide|C11214	89.0280172	-1	[M+H-H2O]+	LJTFFORYSFGNCT-UHFFFAOYSA-N	CH6N4S	C(=S)(NN)NN	Organosulfur compounds	125.9342513
Thiocarbohydrazide|C11214	129.0206172	-1	[M+Na]+	LJTFFORYSFGNCT-UHFFFAOYSA-N	CH6N4S	C(=S)(NN)NN	Organosulfur compounds	135.0431167
Thiocarbohydrazide|C11214	124.0652172	-1	[M+NH4]+	LJTFFORYSFGNCT-UHFFFAOYSA-N	CH6N4S	C(=S)(NN)NN	Organosulfur compounds	133.9300584
Zwittergent 3-14|C11216	364.2880155	-1	[M+H]+	BHATUINFZWUDIX-UHFFFAOYSA-N	C19H41NO3S	CCCCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]	Organosulfonic acids	204.8802679
Zwittergent 3-14|C11216	346.2774155	-1	[M+H-H2O]+	BHATUINFZWUDIX-UHFFFAOYSA-N	C19H41NO3S	CCCCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]	Organosulfonic acids	202.6483479
Zwittergent 3-14|C11216	386.2700155	-1	[M+Na]+	BHATUINFZWUDIX-UHFFFAOYSA-N	C19H41NO3S	CCCCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]	Organosulfonic acids	207.5227816
Zwittergent 3-14|C11216	381.3146155	-1	[M+NH4]+	BHATUINFZWUDIX-UHFFFAOYSA-N	C19H41NO3S	CCCCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]	Organosulfonic acids	206.9349355
p-Fluorophenylalanine|C11217	184.0768569	-1	[M+H]+	XWHHYOYVRVGJJY-UHFFFAOYSA-N	C9H10FNO2	C1=CC(=CC=C1CC(C(=O)O)N)F	Phenylalanine and derivatives	140.2904342
p-Fluorophenylalanine|C11217	166.0662569	-1	[M+H-H2O]+	XWHHYOYVRVGJJY-UHFFFAOYSA-N	C9H10FNO2	C1=CC(=CC=C1CC(C(=O)O)N)F	Phenylalanine and derivatives	136.0820409
p-Fluorophenylalanine|C11217	206.0588569	-1	[M+Na]+	XWHHYOYVRVGJJY-UHFFFAOYSA-N	C9H10FNO2	C1=CC(=CC=C1CC(C(=O)O)N)F	Phenylalanine and derivatives	145.339135
p-Fluorophenylalanine|C11217	201.1034569	-1	[M+NH4]+	XWHHYOYVRVGJJY-UHFFFAOYSA-N	C9H10FNO2	C1=CC(=CC=C1CC(C(=O)O)N)F	Phenylalanine and derivatives	144.2095015
Gramicidin S|C11218	1141.713238	-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	359.768894
Gramicidin S|C11218	1123.702638	-1	[M+H-H2O]+	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	360.0598427
Gramicidin S|C11218	1163.695238	-1	[M+Na]+	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	359.383945
Gramicidin S|C11218	1158.739838	-1	[M+NH4]+	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	359.4735602
Imazalil nitrate|C11219	360.0512614	-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	177.1990443
Imazalil nitrate|C11219	342.0406614	-1	[M+H-H2O]+	KJTYJTCKKSDSQF-UHFFFAOYSA-N	C14H15Cl2N3O4	C=CCOC(CN1C=CN=C1)C2=C(C=C(C=C2)Cl)Cl.[N+](=O)(O)[O-]	Benzylethers	174.0759823
Imazalil nitrate|C11219	382.0332614	-1	[M+Na]+	KJTYJTCKKSDSQF-UHFFFAOYSA-N	C14H15Cl2N3O4	C=CCOC(CN1C=CN=C1)C2=C(C=C(C=C2)Cl)Cl.[N+](=O)(O)[O-]	Benzylethers	180.915993
Imazalil nitrate|C11219	377.0778614	-1	[M+NH4]+	KJTYJTCKKSDSQF-UHFFFAOYSA-N	C14H15Cl2N3O4	C=CCOC(CN1C=CN=C1)C2=C(C=C(C=C2)Cl)Cl.[N+](=O)(O)[O-]	Benzylethers	180.0872226
Formylmethionyl-leucyl-phenylalanine methyl ester|C11221	452.2213924	-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	211.9178725
Formylmethionyl-leucyl-phenylalanine methyl ester|C11221	434.2107924	-1	[M+H-H2O]+	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	210.122911
Formylmethionyl-leucyl-phenylalanine methyl ester|C11221	474.2033924	-1	[M+Na]+	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	214.0211874
Formylmethionyl-leucyl-phenylalanine methyl ester|C11221	469.2479924	-1	[M+NH4]+	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	213.5554437
Geldanamycin|C11222	561.2806812	-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	234.1992886
Geldanamycin|C11222	543.2700812	-1	[M+H-H2O]+	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	232.3485085
Geldanamycin|C11222	583.2626812	-1	[M+Na]+	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	236.3756116
Geldanamycin|C11222	578.3072812	-1	[M+NH4]+	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	235.8929359
Ferbam|C11223	416.9247362	-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	188.7975604
Ferbam|C11223	398.9141362	-1	[M+H-H2O]+	WHDGWKAJBYRJJL-UHFFFAOYSA-K	C9H18FeN3S6	CN(C)C(=S)[S-].CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Fe+3]	NA	186.4764008
Ferbam|C11223	438.9067362	-1	[M+Na]+	WHDGWKAJBYRJJL-UHFFFAOYSA-K	C9H18FeN3S6	CN(C)C(=S)[S-].CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Fe+3]	NA	191.5422507
Ferbam|C11223	433.9513362	-1	[M+NH4]+	WHDGWKAJBYRJJL-UHFFFAOYSA-K	C9H18FeN3S6	CN(C)C(=S)[S-].CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Fe+3]	NA	190.9320178
Fenuron|C11224	165.1022631	-1	[M+H]+	XXOYNJXVWVNOOJ-UHFFFAOYSA-N	C9H12N2O	CN(C)C(=O)NC1=CC=CC=C1	Benzene and substituted derivatives	135.8932899
Fenuron|C11224	147.0916631	-1	[M+H-H2O]+	XXOYNJXVWVNOOJ-UHFFFAOYSA-N	C9H12N2O	CN(C)C(=O)NC1=CC=CC=C1	Benzene and substituted derivatives	131.5767051
Fenuron|C11224	187.0842631	-1	[M+Na]+	XXOYNJXVWVNOOJ-UHFFFAOYSA-N	C9H12N2O	CN(C)C(=O)NC1=CC=CC=C1	Benzene and substituted derivatives	141.0754635
Fenuron|C11224	182.1288631	-1	[M+NH4]+	XXOYNJXVWVNOOJ-UHFFFAOYSA-N	C9H12N2O	CN(C)C(=O)NC1=CC=CC=C1	Benzene and substituted derivatives	139.915608
Herbimycin|C11225	575.2963313	-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	237.0758229
Herbimycin|C11225	557.2857313	-1	[M+H-H2O]+	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	235.281891
Herbimycin|C11225	597.2783313	-1	[M+Na]+	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	239.1841015
Herbimycin|C11225	592.3229313	-1	[M+NH4]+	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	238.7166348
Fenarimol|C11226	331.0399685	-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	172.8342227
Fenarimol|C11226	313.0293685	-1	[M+H-H2O]+	NHOWDZOIZKMVAI-UHFFFAOYSA-N	C17H12Cl2N2O	C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)(C3=CN=CN=C3)O)Cl	Diphenylmethanes	169.3924768
Fenarimol|C11226	353.0219685	-1	[M+Na]+	NHOWDZOIZKMVAI-UHFFFAOYSA-N	C17H12Cl2N2O	C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)(C3=CN=CN=C3)O)Cl	Diphenylmethanes	176.9407632
Fenarimol|C11226	348.0665685	-1	[M+NH4]+	NHOWDZOIZKMVAI-UHFFFAOYSA-N	C17H12Cl2N2O	C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)(C3=CN=CN=C3)O)Cl	Diphenylmethanes	176.0241146
Ethionine|C11227	164.0739998	-1	[M+H]+	GGLZPLKKBSSKCX-YFKPBYRVSA-N	C6H13NO2S	CCSCC[C@@H](C(=O)O)N	L-alpha-amino acids	136.2498562
Ethionine|C11227	146.0633998	-1	[M+H-H2O]+	GGLZPLKKBSSKCX-YFKPBYRVSA-N	C6H13NO2S	CCSCC[C@@H](C(=O)O)N	L-alpha-amino acids	132.4780683
Ethionine|C11227	186.0559998	-1	[M+Na]+	GGLZPLKKBSSKCX-YFKPBYRVSA-N	C6H13NO2S	CCSCC[C@@H](C(=O)O)N	L-alpha-amino acids	140.7698642
Ethionine|C11227	181.1005998	-1	[M+NH4]+	GGLZPLKKBSSKCX-YFKPBYRVSA-N	C6H13NO2S	CCSCC[C@@H](C(=O)O)N	L-alpha-amino acids	139.7590051
Estramustine|C11228	440.1753995	-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	201.2478073
Estramustine|C11228	422.1647995	-1	[M+H-H2O]+	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	199.289683
Estramustine|C11228	462.1573995	-1	[M+Na]+	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	203.5482819
Estramustine|C11228	457.2019995	-1	[M+NH4]+	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	203.0382864
Epoxiconazole|C11229	330.080418	-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	175.3797598
Epoxiconazole|C11229	312.069818	-1	[M+H-H2O]+	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	171.9432017
Epoxiconazole|C11229	352.062418	-1	[M+Na]+	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	179.4803361
Epoxiconazole|C11229	347.107018	-1	[M+NH4]+	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	178.5649967
Docetaxel anhydrous|C11231	808.3539058	-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	272.6598115
Docetaxel anhydrous|C11231	790.3433058	-1	[M+H-H2O]+	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	272.5303793
Docetaxel anhydrous|C11231	830.3359058	-1	[M+Na]+	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	272.7571537
Docetaxel anhydrous|C11231	825.3805058	-1	[M+NH4]+	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	272.7409981
Diphenylcarbazide|C11232	243.1240612	-1	[M+H]+	KSPIHGBHKVISFI-UHFFFAOYSA-N	C13H14N4O	C1=CC=C(C=C1)NNC(=O)NNC2=CC=CC=C2	Phenylhydrazines	158.0182736
Diphenylcarbazide|C11232	225.1134612	-1	[M+H-H2O]+	KSPIHGBHKVISFI-UHFFFAOYSA-N	C13H14N4O	C1=CC=C(C=C1)NNC(=O)NNC2=CC=CC=C2	Phenylhydrazines	154.117444
Diphenylcarbazide|C11232	265.1060612	-1	[M+Na]+	KSPIHGBHKVISFI-UHFFFAOYSA-N	C13H14N4O	C1=CC=C(C=C1)NNC(=O)NNC2=CC=CC=C2	Phenylhydrazines	162.6882611
Diphenylcarbazide|C11232	260.1506612	-1	[M+NH4]+	KSPIHGBHKVISFI-UHFFFAOYSA-N	C13H14N4O	C1=CC=C(C=C1)NNC(=O)NNC2=CC=CC=C2	Phenylhydrazines	161.64431
Dimethyl phthalate|C11233	195.0652089	-1	[M+H]+	NIQCNGHVCWTJSM-UHFFFAOYSA-N	C10H10O4	COC(=O)C1=CC=CC=C1C(=O)OC	Benzoic acid esters	141.9387542
Dimethyl phthalate|C11233	177.0546089	-1	[M+H-H2O]+	NIQCNGHVCWTJSM-UHFFFAOYSA-N	C10H10O4	COC(=O)C1=CC=CC=C1C(=O)OC	Benzoic acid esters	137.8004871
Dimethyl phthalate|C11233	217.0472089	-1	[M+Na]+	NIQCNGHVCWTJSM-UHFFFAOYSA-N	C10H10O4	COC(=O)C1=CC=CC=C1C(=O)OC	Benzoic acid esters	146.9014458
Dimethyl phthalate|C11233	212.0918089	-1	[M+NH4]+	NIQCNGHVCWTJSM-UHFFFAOYSA-N	C10H10O4	COC(=O)C1=CC=CC=C1C(=O)OC	Benzoic acid esters	145.7912393
Difloxacin|C11234	400.1467481	-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	191.6107589
Difloxacin|C11234	382.1361481	-1	[M+H-H2O]+	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	188.9207971
Difloxacin|C11234	422.1287481	-1	[M+Na]+	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	194.8003192
Difloxacin|C11234	417.1733481	-1	[M+NH4]+	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	194.0903101
Diclobutrazol|C11235	328.0978177	-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	172.8890779
Diclobutrazol|C11235	310.0872177	-1	[M+H-H2O]+	URDNHJIVMYZFRT-UHFFFAOYSA-N	C15H19Cl2N3O	CC(C)(C)C(C(CC1=C(C=C(C=C1)Cl)Cl)N2C=NC=N2)O	Amphetamines and derivatives	169.6589844
Diclobutrazol|C11235	350.0798177	-1	[M+Na]+	URDNHJIVMYZFRT-UHFFFAOYSA-N	C15H19Cl2N3O	CC(C)(C)C(C(CC1=C(C=C(C=C1)Cl)Cl)N2C=NC=N2)O	Amphetamines and derivatives	176.7386668
Diclobutrazol|C11235	345.1244177	-1	[M+NH4]+	URDNHJIVMYZFRT-UHFFFAOYSA-N	C15H19Cl2N3O	CC(C)(C)C(C(CC1=C(C=C(C=C1)Cl)Cl)N2C=NC=N2)O	Amphetamines and derivatives	175.8798069
Niguldipine|C11236	610.2911863	-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	245.4579546
Niguldipine|C11236	592.2805863	-1	[M+H-H2O]+	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	244.3216134
Niguldipine|C11236	632.2731863	-1	[M+Na]+	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	246.7634526
Niguldipine|C11236	627.3177863	-1	[M+NH4]+	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	246.4769603
17beta-Estradiol 17-(beta-D-glucuronide)|C11237	449.2170182	-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	207.7606086
17beta-Estradiol 17-(beta-D-glucuronide)|C11237	431.2064182	-1	[M+H-H2O]+	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	205.8389911
17beta-Estradiol 17-(beta-D-glucuronide)|C11237	471.1990182	-1	[M+Na]+	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	210.016238
17beta-Estradiol 17-(beta-D-glucuronide)|C11237	466.2436182	-1	[M+NH4]+	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	209.5163784
GF 109203X|C11238	413.1972262	-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	201.9934653
GF 109203X|C11238	395.1866262	-1	[M+H-H2O]+	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	199.3736814
GF 109203X|C11238	435.1792262	-1	[M+Na]+	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	205.099391
GF 109203X|C11238	430.2238262	-1	[M+NH4]+	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	204.4080395
MK 571|C11239	515.1224626	-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	221.6321694
MK 571|C11239	497.1118626	-1	[M+H-H2O]+	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	219.8933366
MK 571|C11239	537.1044626	-1	[M+Na]+	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	223.6669452
MK 571|C11239	532.1490626	-1	[M+NH4]+	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	223.2166502
Rufloxacin|C11240	364.1125908	-1	[M+H]+	NJCJBUHJQLFDSW-UHFFFAOYSA-N	C17H18FN3O3S	CN1CCN(CC1)C2=C(C=C3C4=C2SCCN4C=C(C3=O)C(=O)O)F	Quinoline carboxylic acids	180.6689587
Rufloxacin|C11240	346.1019908	-1	[M+H-H2O]+	NJCJBUHJQLFDSW-UHFFFAOYSA-N	C17H18FN3O3S	CN1CCN(CC1)C2=C(C=C3C4=C2SCCN4C=C(C3=O)C(=O)O)F	Quinoline carboxylic acids	177.8106318
Rufloxacin|C11240	386.0945908	-1	[M+Na]+	NJCJBUHJQLFDSW-UHFFFAOYSA-N	C17H18FN3O3S	CN1CCN(CC1)C2=C(C=C3C4=C2SCCN4C=C(C3=O)C(=O)O)F	Quinoline carboxylic acids	184.0647509
Rufloxacin|C11240	381.1391908	-1	[M+NH4]+	NJCJBUHJQLFDSW-UHFFFAOYSA-N	C17H18FN3O3S	CN1CCN(CC1)C2=C(C=C3C4=C2SCCN4C=C(C3=O)C(=O)O)F	Quinoline carboxylic acids	183.3081858
Bacteriochlorophyll a|C11242	911.5531784	-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	295.1139707
Bacteriochlorophyll a|C11242	893.5425784	-1	[M+H-H2O]+	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	294.847364
Bacteriochlorophyll a|C11242	933.5351784	-1	[M+Na]+	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	295.3975781
Bacteriochlorophyll a|C11242	928.5797784	-1	[M+NH4]+	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	295.3376321
Bacteriochlorophyll b|C11243	909.5375283	-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	294.5340613
Bacteriochlorophyll b|C11243	891.5269283	-1	[M+H-H2O]+	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	294.2427336
Bacteriochlorophyll b|C11243	931.5195283	-1	[M+Na]+	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	294.8470205
Bacteriochlorophyll b|C11243	926.5641283	-1	[M+NH4]+	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	294.7805367
Glucuronosyletoposide|C11245	764.2158543	-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	254.0713185
Glucuronosyletoposide|C11245	746.2052543	-1	[M+H-H2O]+	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	253.8313981
Glucuronosyletoposide|C11245	786.1978543	-1	[M+Na]+	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	254.2900181
Glucuronosyletoposide|C11245	781.2424543	-1	[M+NH4]+	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	254.2477994
6alpha-Glucuronosylhyodeoxycholate|C11246	568.3242231	-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	232.2968038
6alpha-Glucuronosylhyodeoxycholate|C11246	550.3136231	-1	[M+H-H2O]+	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	231.2106312
6alpha-Glucuronosylhyodeoxycholate|C11246	590.3062231	-1	[M+Na]+	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	233.5437618
6alpha-Glucuronosylhyodeoxycholate|C11246	585.3508231	-1	[M+NH4]+	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	233.2702094
DU-6859|C11248	410.1077757	-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	188.2599699
DU-6859|C11248	392.0971757	-1	[M+H-H2O]+	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	185.899744
DU-6859|C11248	432.0897757	-1	[M+Na]+	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	191.0479878
DU-6859|C11248	427.1343757	-1	[M+NH4]+	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	190.4284049
Cyclohexane|C11249	85.10120048	-1	[M+H]+	XDTMQSROBMDMFD-UHFFFAOYSA-N	C6H12	C1CCCCC1	Cycloalkanes	118.026189
Cyclohexane|C11249	67.09060048	-1	[M+H-H2O]+	XDTMQSROBMDMFD-UHFFFAOYSA-N	C6H12	C1CCCCC1	Cycloalkanes	112.8846877
Cyclohexane|C11249	107.0832005	-1	[M+Na]+	XDTMQSROBMDMFD-UHFFFAOYSA-N	C6H12	C1CCCCC1	Cycloalkanes	124.2237506
Cyclohexane|C11249	102.1278005	-1	[M+NH4]+	XDTMQSROBMDMFD-UHFFFAOYSA-N	C6H12	C1CCCCC1	Cycloalkanes	122.8341955
Demecolcine|C11250	372.1805731	-1	[M+H]+	NNJPGOLRFBJNIW-UHFFFAOYSA-N	C21H25NO5	CNC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC	Tropones	189.1120407
Demecolcine|C11250	354.1699731	-1	[M+H-H2O]+	NNJPGOLRFBJNIW-UHFFFAOYSA-N	C21H25NO5	CNC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC	Tropones	186.2379732
Demecolcine|C11250	394.1625731	-1	[M+Na]+	NNJPGOLRFBJNIW-UHFFFAOYSA-N	C21H25NO5	CNC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC	Tropones	192.5281135
Demecolcine|C11250	389.2071731	-1	[M+NH4]+	NNJPGOLRFBJNIW-UHFFFAOYSA-N	C21H25NO5	CNC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC	Tropones	191.7668733
Cholesteryl palmitate|C11251	625.5918323	-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	257.4558372
Cholesteryl palmitate|C11251	607.5812323	-1	[M+H-H2O]+	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	257.1359272
Cholesteryl palmitate|C11251	647.5738323	-1	[M+Na]+	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	257.793361
Cholesteryl palmitate|C11251	642.6184323	-1	[M+NH4]+	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	257.722335
Chloroneb|C11252	206.9974349	-1	[M+H]+	PFIADAMVCJPXSF-UHFFFAOYSA-N	C8H8Cl2O2	COC1=CC(=C(C=C1Cl)OC)Cl	Dimethoxybenzenes	139.6908894
Chloroneb|C11252	188.9868349	-1	[M+H-H2O]+	PFIADAMVCJPXSF-UHFFFAOYSA-N	C8H8Cl2O2	COC1=CC(=C(C=C1Cl)OC)Cl	Dimethoxybenzenes	135.5753757
Chloroneb|C11252	228.9794349	-1	[M+Na]+	PFIADAMVCJPXSF-UHFFFAOYSA-N	C8H8Cl2O2	COC1=CC(=C(C=C1Cl)OC)Cl	Dimethoxybenzenes	144.6249683
Chloroneb|C11252	224.0240349	-1	[M+NH4]+	PFIADAMVCJPXSF-UHFFFAOYSA-N	C8H8Cl2O2	COC1=CC(=C(C=C1Cl)OC)Cl	Dimethoxybenzenes	143.5212916
Cefsulodin|C11253	533.0795558	-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	211.187619
Cefsulodin|C11253	515.0689558	-1	[M+H-H2O]+	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	209.7037103
Cefsulodin|C11253	555.0615558	-1	[M+Na]+	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	212.9088175
Cefsulodin|C11253	550.1061558	-1	[M+NH4]+	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	212.5294405
Carmine|C11254	493.0976909	-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	211.2799287
Carmine|C11254	475.0870909	-1	[M+H-H2O]+	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	209.1510578
Carmine|C11254	515.0796909	-1	[M+Na]+	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	213.7856865
Carmine|C11254	510.1242909	-1	[M+NH4]+	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	213.2297125
Carboxin|C11255	236.0739998	-1	[M+H]+	GYSSRZJIHXQEHQ-UHFFFAOYSA-N	C12H13NO2S	CC1=C(SCCO1)C(=O)NC2=CC=CC=C2	Anilides	152.1624896
Carboxin|C11255	218.0633998	-1	[M+H-H2O]+	GYSSRZJIHXQEHQ-UHFFFAOYSA-N	C12H13NO2S	CC1=C(SCCO1)C(=O)NC2=CC=CC=C2	Anilides	148.2342594
Carboxin|C11255	258.0559998	-1	[M+Na]+	GYSSRZJIHXQEHQ-UHFFFAOYSA-N	C12H13NO2S	CC1=C(SCCO1)C(=O)NC2=CC=CC=C2	Anilides	156.8665097
Carboxin|C11255	253.1005998	-1	[M+NH4]+	GYSSRZJIHXQEHQ-UHFFFAOYSA-N	C12H13NO2S	CC1=C(SCCO1)C(=O)NC2=CC=CC=C2	Anilides	155.814831
Calpeptin|C11256	363.2278577	-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	192.1174786
Calpeptin|C11256	345.2172577	-1	[M+H-H2O]+	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	189.72755
Calpeptin|C11256	385.2098577	-1	[M+Na]+	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	194.9449047
Calpeptin|C11256	380.2544577	-1	[M+NH4]+	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	194.3161389
Calcein AM|C11257	995.2564361	-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	297.4852539
Calcein AM|C11257	977.2458361	-1	[M+H-H2O]+	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	297.7475842
Calcein AM|C11257	1017.238436	-1	[M+Na]+	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	297.1127042
Calcein AM|C11257	1012.283036	-1	[M+NH4]+	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	297.2016733
Bitertanol|C11258	338.1863272	-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	183.0086933
Bitertanol|C11258	320.1757272	-1	[M+H-H2O]+	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	179.863188
Bitertanol|C11258	360.1683272	-1	[M+Na]+	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	186.755666
Bitertanol|C11258	355.2129272	-1	[M+NH4]+	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	185.9198765
Bicozamycin|C11259	303.1187011	-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	167.3110731
Bicozamycin|C11259	285.1081011	-1	[M+H-H2O]+	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	164.1428873
Bicozamycin|C11259	325.1007011	-1	[M+Na]+	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	171.0852889
Bicozamycin|C11259	320.1453011	-1	[M+NH4]+	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	170.2434036
2-Amino-2-methyl-1,3-propandiol|C11260	106.0862787	-1	[M+H]+	UXFQFBNBSPQBJW-UHFFFAOYSA-N	C4H11NO2	CC(CO)(CO)N	1,2-aminoalcohols	125.8119497
2-Amino-2-methyl-1,3-propandiol|C11260	88.0756787	-1	[M+H-H2O]+	UXFQFBNBSPQBJW-UHFFFAOYSA-N	C4H11NO2	CC(CO)(CO)N	1,2-aminoalcohols	121.5607586
2-Amino-2-methyl-1,3-propandiol|C11260	128.0682787	-1	[M+Na]+	UXFQFBNBSPQBJW-UHFFFAOYSA-N	C4H11NO2	CC(CO)(CO)N	1,2-aminoalcohols	130.9217337
2-Amino-2-methyl-1,3-propandiol|C11260	123.1128787	-1	[M+NH4]+	UXFQFBNBSPQBJW-UHFFFAOYSA-N	C4H11NO2	CC(CO)(CO)N	1,2-aminoalcohols	129.7774878
Amitrole|C11261	85.05089616	-1	[M+H]+	KLSJWNVTNUYHDU-UHFFFAOYSA-N	C2H4N4	C1=NNC(=N1)N	Triazoles	122.1124793
Amitrole|C11261	67.04029616	-1	[M+H-H2O]+	KLSJWNVTNUYHDU-UHFFFAOYSA-N	C2H4N4	C1=NNC(=N1)N	Triazoles	117.0528093
Amitrole|C11261	107.0328962	-1	[M+Na]+	KLSJWNVTNUYHDU-UHFFFAOYSA-N	C2H4N4	C1=NNC(=N1)N	Triazoles	128.2094589
Amitrole|C11261	102.0774962	-1	[M+NH4]+	KLSJWNVTNUYHDU-UHFFFAOYSA-N	C2H4N4	C1=NNC(=N1)N	Triazoles	126.8426445
5-Azacytidine|C11262	245.0880696	-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	154.9088469
5-Azacytidine|C11262	227.0774696	-1	[M+H-H2O]+	NMUSYJAQQFHJEW-KVTDHHQDSA-N	C8H12N4O5	C1=NC(=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N	Glycosylamines	151.1039063
5-Azacytidine|C11262	267.0700696	-1	[M+Na]+	NMUSYJAQQFHJEW-KVTDHHQDSA-N	C8H12N4O5	C1=NC(=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N	Glycosylamines	159.4612057
5-Azacytidine|C11262	262.1146696	-1	[M+NH4]+	NMUSYJAQQFHJEW-KVTDHHQDSA-N	C8H12N4O5	C1=NC(=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N	Glycosylamines	158.4438267
6-Benzylaminopurine|C11263	226.1087454	-1	[M+H]+	NWBJYWHLCVSVIJ-UHFFFAOYSA-N	C12H11N5	C1=CC=C(C=C1)CNC2=NC=NC3=C2NC=N3	6-alkylaminopurines	152.5672802
6-Benzylaminopurine|C11263	208.0981454	-1	[M+H-H2O]+	NWBJYWHLCVSVIJ-UHFFFAOYSA-N	C12H11N5	C1=CC=C(C=C1)CNC2=NC=NC3=C2NC=N3	6-alkylaminopurines	148.4682155
6-Benzylaminopurine|C11263	248.0907454	-1	[M+Na]+	NWBJYWHLCVSVIJ-UHFFFAOYSA-N	C12H11N5	C1=CC=C(C=C1)CNC2=NC=NC3=C2NC=N3	6-alkylaminopurines	157.4804018
6-Benzylaminopurine|C11263	243.1353454	-1	[M+NH4]+	NWBJYWHLCVSVIJ-UHFFFAOYSA-N	C12H11N5	C1=CC=C(C=C1)CNC2=NC=NC3=C2NC=N3	6-alkylaminopurines	156.3815322
7-Hydroxyflavone|C11264	239.0702943	-1	[M+H]+	MQGPSCMMNJKMHQ-UHFFFAOYSA-N	C15H10O3	C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3)O	Flavones	152.7967604
7-Hydroxyflavone|C11264	221.0596943	-1	[M+H-H2O]+	MQGPSCMMNJKMHQ-UHFFFAOYSA-N	C15H10O3	C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3)O	Flavones	148.5493952
7-Hydroxyflavone|C11264	261.0522943	-1	[M+Na]+	MQGPSCMMNJKMHQ-UHFFFAOYSA-N	C15H10O3	C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3)O	Flavones	157.8902985
7-Hydroxyflavone|C11264	256.0968943	-1	[M+NH4]+	MQGPSCMMNJKMHQ-UHFFFAOYSA-N	C15H10O3	C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3)O	Flavones	156.7508154
8-Azaadenosine|C11265	269.099303	-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	161.7186187
8-Azaadenosine|C11265	251.088703	-1	[M+H-H2O]+	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	158.0990832
8-Azaadenosine|C11265	291.081303	-1	[M+Na]+	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	166.043753
8-Azaadenosine|C11265	286.125903	-1	[M+NH4]+	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	165.0776817
8-Bromoadenosine|C11266	346.0145661	-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	173.526192
8-Bromoadenosine|C11266	328.0039661	-1	[M+H-H2O]+	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	170.3910556
8-Bromoadenosine|C11266	367.9965661	-1	[M+Na]+	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	177.2574177
8-Bromoadenosine|C11266	363.0411661	-1	[M+NH4]+	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	176.4254746
Biapenem|C11268	351.1121762	-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	178.0397506
Biapenem|C11268	333.1015762	-1	[M+H-H2O]+	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	175.1982656
Biapenem|C11268	373.0941762	-1	[M+Na]+	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	181.4151869
Biapenem|C11268	368.1387762	-1	[M+NH4]+	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	180.6631921
Virginiamycin S1|C11269	824.3613912	-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	275.4328735
Virginiamycin S1|C11269	806.3507912	-1	[M+H-H2O]+	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	275.4701749
Virginiamycin S1|C11269	846.3433912	-1	[M+Na]+	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	275.3239657
Virginiamycin S1|C11269	841.3879912	-1	[M+NH4]+	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	275.3545643
n-Hexane|C11271	87.11685056	-1	[M+H]+	VLKZOEOYAKHREP-UHFFFAOYSA-N	C6H14	CCCCCC	Alkanes	122.9662002
n-Hexane|C11271	69.10625056	-1	[M+H-H2O]+	VLKZOEOYAKHREP-UHFFFAOYSA-N	C6H14	CCCCCC	Alkanes	118.4681731
n-Hexane|C11271	109.0988506	-1	[M+Na]+	VLKZOEOYAKHREP-UHFFFAOYSA-N	C6H14	CCCCCC	Alkanes	128.3798494
n-Hexane|C11271	104.1434506	-1	[M+NH4]+	VLKZOEOYAKHREP-UHFFFAOYSA-N	C6H14	CCCCCC	Alkanes	127.1668593
Fluorobenzene|C11272	97.04482842	-1	[M+H]+	PYLWMHQQBFSUBP-UHFFFAOYSA-N	C6H5F	C1=CC=C(C=C1)F	Fluorobenzenes	118.1058011
Fluorobenzene|C11272	79.03422842	-1	[M+H-H2O]+	PYLWMHQQBFSUBP-UHFFFAOYSA-N	C6H5F	C1=CC=C(C=C1)F	Fluorobenzenes	112.9354551
Fluorobenzene|C11272	119.0268284	-1	[M+Na]+	PYLWMHQQBFSUBP-UHFFFAOYSA-N	C6H5F	C1=CC=C(C=C1)F	Fluorobenzenes	124.3366779
Fluorobenzene|C11272	114.0714284	-1	[M+NH4]+	PYLWMHQQBFSUBP-UHFFFAOYSA-N	C6H5F	C1=CC=C(C=C1)F	Fluorobenzenes	122.9397938
Acriflavine|C11273	469.1902227	-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	213.1446595
Acriflavine|C11273	451.1796227	-1	[M+H-H2O]+	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	211.540764
Acriflavine|C11273	491.1722227	-1	[M+Na]+	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	215.0172288
Acriflavine|C11273	486.2168227	-1	[M+NH4]+	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	214.603263
Tetrachlorosalicylanilide|C11274	349.9303892	-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	167.2609493
Tetrachlorosalicylanilide|C11274	331.9197892	-1	[M+H-H2O]+	BDOBMVIEWHZYDL-UHFFFAOYSA-N	C13H7Cl4NO2	C1=CC=C(C=C1)NC(=O)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)O	P-chlorophenols	164.092416
Tetrachlorosalicylanilide|C11274	371.9123892	-1	[M+Na]+	BDOBMVIEWHZYDL-UHFFFAOYSA-N	C13H7Cl4NO2	C1=CC=C(C=C1)NC(=O)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)O	P-chlorophenols	171.0334607
Tetrachlorosalicylanilide|C11274	366.9569892	-1	[M+NH4]+	BDOBMVIEWHZYDL-UHFFFAOYSA-N	C13H7Cl4NO2	C1=CC=C(C=C1)NC(=O)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)O	P-chlorophenols	170.1921606
Cetyltrimethylammonium bromide|C11275	364.2573628	-1	[M+H]+	LZZYPRNAOMGNLH-UHFFFAOYSA-M	C19H42BrN	CCCCCCCCCCCCCCCC[N+](C)(C)C.[Br-]	Tetraalkylammonium salts	200.3615549
Cetyltrimethylammonium bromide|C11275	346.2467628	-1	[M+H-H2O]+	LZZYPRNAOMGNLH-UHFFFAOYSA-M	C19H42BrN	CCCCCCCCCCCCCCCC[N+](C)(C)C.[Br-]	Tetraalkylammonium salts	198.2303453
Cetyltrimethylammonium bromide|C11275	386.2393628	-1	[M+Na]+	LZZYPRNAOMGNLH-UHFFFAOYSA-M	C19H42BrN	CCCCCCCCCCCCCCCC[N+](C)(C)C.[Br-]	Tetraalkylammonium salts	202.8848364
Cetyltrimethylammonium bromide|C11275	381.2839628	-1	[M+NH4]+	LZZYPRNAOMGNLH-UHFFFAOYSA-M	C19H42BrN	CCCCCCCCCCCCCCCC[N+](C)(C)C.[Br-]	Tetraalkylammonium salts	202.3235137
Nimustine hydrochloride|C11276	309.0628292	-1	[M+H]+	KPMKNHGAPDCYLP-UHFFFAOYSA-N	C9H14Cl2N6O2	CC1=NC=C(C(=N1)N)CNC(=O)N(CCCl)N=O.Cl	Hydropyrimidines	164.0388471
Nimustine hydrochloride|C11276	291.0522292	-1	[M+H-H2O]+	KPMKNHGAPDCYLP-UHFFFAOYSA-N	C9H14Cl2N6O2	CC1=NC=C(C(=N1)N)CNC(=O)N(CCCl)N=O.Cl	Hydropyrimidines	160.946523
Nimustine hydrochloride|C11276	331.0448292	-1	[M+Na]+	KPMKNHGAPDCYLP-UHFFFAOYSA-N	C9H14Cl2N6O2	CC1=NC=C(C(=N1)N)CNC(=O)N(CCCl)N=O.Cl	Hydropyrimidines	167.7206628
Nimustine hydrochloride|C11276	326.0894292	-1	[M+NH4]+	KPMKNHGAPDCYLP-UHFFFAOYSA-N	C9H14Cl2N6O2	CC1=NC=C(C(=N1)N)CNC(=O)N(CCCl)N=O.Cl	Hydropyrimidines	166.8995875
Adefovir|C11277	274.0699906	-1	[M+H]+	SUPKOOSCJHTBAH-UHFFFAOYSA-N	C8H12N5O4P	C1=NC2=C(C(=N1)N)N=CN2CCOCP(=O)(O)O	6-aminopurines	158.8009512
Adefovir|C11277	256.0593906	-1	[M+H-H2O]+	SUPKOOSCJHTBAH-UHFFFAOYSA-N	C8H12N5O4P	C1=NC2=C(C(=N1)N)N=CN2CCOCP(=O)(O)O	6-aminopurines	155.412542
Adefovir|C11277	296.0519906	-1	[M+Na]+	SUPKOOSCJHTBAH-UHFFFAOYSA-N	C8H12N5O4P	C1=NC2=C(C(=N1)N)N=CN2CCOCP(=O)(O)O	6-aminopurines	162.8445206
Adefovir|C11277	291.0965906	-1	[M+NH4]+	SUPKOOSCJHTBAH-UHFFFAOYSA-N	C8H12N5O4P	C1=NC2=C(C(=N1)N)N=CN2CCOCP(=O)(O)O	6-aminopurines	161.9418672
Aflatoxin B1exo-8,9-epoxide-GSH|C11278	636.1494092	-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	229.655825
Aflatoxin B1exo-8,9-epoxide-GSH|C11278	618.1388092	-1	[M+H-H2O]+	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	228.8913606
Aflatoxin B1exo-8,9-epoxide-GSH|C11278	658.1314092	-1	[M+Na]+	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	230.5067407
Aflatoxin B1exo-8,9-epoxide-GSH|C11278	653.1760092	-1	[M+NH4]+	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	230.3227834
Myristyltrimethylaminium bromide|C11279	336.2260626	-1	[M+H]+	CXRFDZFCGOPDTD-UHFFFAOYSA-M	C17H38BrN	CCCCCCCCCCCCCC[N+](C)(C)C.[Br-]	Tetraalkylammonium salts	191.4105765
Myristyltrimethylaminium bromide|C11279	318.2154626	-1	[M+H-H2O]+	CXRFDZFCGOPDTD-UHFFFAOYSA-M	C17H38BrN	CCCCCCCCCCCCCC[N+](C)(C)C.[Br-]	Tetraalkylammonium salts	189.0805768
Myristyltrimethylaminium bromide|C11279	358.2080626	-1	[M+Na]+	CXRFDZFCGOPDTD-UHFFFAOYSA-M	C17H38BrN	CCCCCCCCCCCCCC[N+](C)(C)C.[Br-]	Tetraalkylammonium salts	194.1748439
Myristyltrimethylaminium bromide|C11279	353.2526626	-1	[M+NH4]+	CXRFDZFCGOPDTD-UHFFFAOYSA-M	C17H38BrN	CCCCCCCCCCCCCC[N+](C)(C)C.[Br-]	Tetraalkylammonium salts	193.5593587
Dolastatin 10|C11280	785.4994054	-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	287.8030521
Dolastatin 10|C11280	767.4888054	-1	[M+H-H2O]+	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	287.7552307
Dolastatin 10|C11280	807.4814054	-1	[M+Na]+	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	287.8052381
Dolastatin 10|C11280	802.5260054	-1	[M+NH4]+	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	287.8101078
Anisomycin|C11281	266.1387082	-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	164.1452654
Anisomycin|C11281	248.1281082	-1	[M+H-H2O]+	YKJYKKNCCRKFSL-RDBSUJKOSA-N	C14H19NO4	CC(=O)O[C@@H]1[C@H](CN[C@@H]1CC2=CC=C(C=C2)OC)O	Anisoles	160.4622089
Anisomycin|C11281	288.1207082	-1	[M+Na]+	YKJYKKNCCRKFSL-RDBSUJKOSA-N	C14H19NO4	CC(=O)O[C@@H]1[C@H](CN[C@@H]1CC2=CC=C(C=C2)OC)O	Anisoles	168.5487582
Anisomycin|C11281	283.1653082	-1	[M+NH4]+	YKJYKKNCCRKFSL-RDBSUJKOSA-N	C14H19NO4	CC(=O)O[C@@H]1[C@H](CN[C@@H]1CC2=CC=C(C=C2)OC)O	Anisoles	167.5649437
Azidopine|C11282	558.1959038	-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	226.5149458
Azidopine|C11282	540.1853038	-1	[M+H-H2O]+	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	224.9257576
Azidopine|C11282	580.1779038	-1	[M+Na]+	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	228.3656292
Azidopine|C11282	575.2225038	-1	[M+NH4]+	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	227.9569676
2,4-Dinitrophenylhydrazine|C11283	199.0462047	-1	[M+H]+	HORQAOAYAYGIBM-UHFFFAOYSA-N	C6H6N4O4	C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NN	Nitrobenzenes	141.6344251
2,4-Dinitrophenylhydrazine|C11283	181.0356047	-1	[M+H-H2O]+	HORQAOAYAYGIBM-UHFFFAOYSA-N	C6H6N4O4	C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NN	Nitrobenzenes	137.5681134
2,4-Dinitrophenylhydrazine|C11283	221.0282047	-1	[M+Na]+	HORQAOAYAYGIBM-UHFFFAOYSA-N	C6H6N4O4	C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NN	Nitrobenzenes	146.5089186
2,4-Dinitrophenylhydrazine|C11283	216.0728047	-1	[M+NH4]+	HORQAOAYAYGIBM-UHFFFAOYSA-N	C6H6N4O4	C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NN	Nitrobenzenes	145.4186293
Indolebutyric acid|C11284	204.1019288	-1	[M+H]+	JTEDVYBZBROSJT-UHFFFAOYSA-N	C12H13NO2	C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O	3-alkylindoles	145.9090445
Indolebutyric acid|C11284	186.0913288	-1	[M+H-H2O]+	JTEDVYBZBROSJT-UHFFFAOYSA-N	C12H13NO2	C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O	3-alkylindoles	141.7955519
Indolebutyric acid|C11284	226.0839288	-1	[M+Na]+	JTEDVYBZBROSJT-UHFFFAOYSA-N	C12H13NO2	C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O	3-alkylindoles	150.8407268
Indolebutyric acid|C11284	221.1285288	-1	[M+NH4]+	JTEDVYBZBROSJT-UHFFFAOYSA-N	C12H13NO2	C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O	3-alkylindoles	149.7375835
Tridemorph|C11285	298.3104652	-1	[M+H]+	YTOPFCCWCSOHFV-UHFFFAOYSA-N	C19H39NO	CCCCCCCCCCCCCN1CC(OC(C1)C)C	Morpholines	184.8461823
Tridemorph|C11285	280.2998652	-1	[M+H-H2O]+	YTOPFCCWCSOHFV-UHFFFAOYSA-N	C19H39NO	CCCCCCCCCCCCCN1CC(OC(C1)C)C	Morpholines	181.9833871
Tridemorph|C11285	320.2924652	-1	[M+Na]+	YTOPFCCWCSOHFV-UHFFFAOYSA-N	C19H39NO	CCCCCCCCCCCCCN1CC(OC(C1)C)C	Morpholines	188.2540763
Tridemorph|C11285	315.3370652	-1	[M+NH4]+	YTOPFCCWCSOHFV-UHFFFAOYSA-N	C19H39NO	CCCCCCCCCCCCCN1CC(OC(C1)C)C	Morpholines	187.4941493
16alpha,17beta-Estriol 3-(beta-D-glucuronide)|C11288	465.2119329	-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	210.043665
16alpha,17beta-Estriol 3-(beta-D-glucuronide)|C11288	447.2013329	-1	[M+H-H2O]+	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	208.2286824
16alpha,17beta-Estriol 3-(beta-D-glucuronide)|C11288	487.1939329	-1	[M+Na]+	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	212.1692726
16alpha,17beta-Estriol 3-(beta-D-glucuronide)|C11288	482.2385329	-1	[M+NH4]+	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	211.6987086
17beta-Estradiol 3-sulfate-17-(beta-D-glucuronide)|C11289	529.1738331	-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	217.9389216
17beta-Estradiol 3-sulfate-17-(beta-D-glucuronide)|C11289	511.1632331	-1	[M+H-H2O]+	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	216.5258849
17beta-Estradiol 3-sulfate-17-(beta-D-glucuronide)|C11289	551.1558331	-1	[M+Na]+	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	219.5758573
17beta-Estradiol 3-sulfate-17-(beta-D-glucuronide)|C11289	546.2004331	-1	[M+NH4]+	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	219.2152599
3-Chlorosalicylanilide|C11290	248.0473063	-1	[M+H]+	GOCQZGNVXYJCIZ-UHFFFAOYSA-N	C13H10ClNO2	C1=CC=C(C=C1)NC(=O)C2=C(C(=CC=C2)Cl)O	Benzanilides	153.6007138
3-Chlorosalicylanilide|C11290	230.0367063	-1	[M+H-H2O]+	GOCQZGNVXYJCIZ-UHFFFAOYSA-N	C13H10ClNO2	C1=CC=C(C=C1)NC(=O)C2=C(C(=CC=C2)Cl)O	Benzanilides	149.6791613
3-Chlorosalicylanilide|C11290	270.0293063	-1	[M+Na]+	GOCQZGNVXYJCIZ-UHFFFAOYSA-N	C13H10ClNO2	C1=CC=C(C=C1)NC(=O)C2=C(C(=CC=C2)Cl)O	Benzanilides	158.2954956
3-Chlorosalicylanilide|C11290	265.0739063	-1	[M+NH4]+	GOCQZGNVXYJCIZ-UHFFFAOYSA-N	C13H10ClNO2	C1=CC=C(C=C1)NC(=O)C2=C(C(=CC=C2)Cl)O	Benzanilides	157.246003
N-Acetylleucyl-leucyl-methioninal|C11292	402.2421279	-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	202.3900213
N-Acetylleucyl-leucyl-methioninal|C11292	384.2315279	-1	[M+H-H2O]+	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	200.5205926
N-Acetylleucyl-leucyl-methioninal|C11292	424.2241279	-1	[M+Na]+	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	204.5853179
N-Acetylleucyl-leucyl-methioninal|C11292	419.2687279	-1	[M+NH4]+	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	204.0987388
Etaconazole|C11293	328.0614322	-1	[M+H]+	DWRKFAJEBUWTQM-UHFFFAOYSA-N	C14H15Cl2N3O2	CCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl	Dichlorobenzenes	172.1275482
Etaconazole|C11293	310.0508322	-1	[M+H-H2O]+	DWRKFAJEBUWTQM-UHFFFAOYSA-N	C14H15Cl2N3O2	CCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl	Dichlorobenzenes	168.8452482
Etaconazole|C11293	350.0434322	-1	[M+Na]+	DWRKFAJEBUWTQM-UHFFFAOYSA-N	C14H15Cl2N3O2	CCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl	Dichlorobenzenes	176.0398313
Etaconazole|C11293	345.0880322	-1	[M+NH4]+	DWRKFAJEBUWTQM-UHFFFAOYSA-N	C14H15Cl2N3O2	CCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl	Dichlorobenzenes	175.1669379
N-Acetyl-leu-leu-leu-leu-tyr-amide|C11295	675.4439987	-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	267.660895
N-Acetyl-leu-leu-leu-leu-tyr-amide|C11295	657.4333987	-1	[M+H-H2O]+	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	267.3211377
N-Acetyl-leu-leu-leu-leu-tyr-amide|C11295	697.4259987	-1	[M+Na]+	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	268.0066514
N-Acetyl-leu-leu-leu-leu-tyr-amide|C11295	692.4705987	-1	[M+NH4]+	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	267.9352987
N-Acetyl-leu-leu-leu-tyr-amide|C11296	562.3599346	-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	240.5765458
N-Acetyl-leu-leu-leu-tyr-amide|C11296	544.3493346	-1	[M+H-H2O]+	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	239.6124273
N-Acetyl-leu-leu-leu-tyr-amide|C11296	584.3419346	-1	[M+Na]+	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	241.6735933
N-Acetyl-leu-leu-leu-tyr-amide|C11296	579.3865346	-1	[M+NH4]+	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	241.4339238
N-Acetyl-leu-leu-tyr-amide|C11297	449.2758705	-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	211.6877397
N-Acetyl-leu-leu-tyr-amide|C11297	431.2652705	-1	[M+H-H2O]+	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	209.9145522
N-Acetyl-leu-leu-tyr-amide|C11297	471.2578705	-1	[M+Na]+	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	213.764443
N-Acetyl-leu-leu-tyr-amide|C11297	466.3024705	-1	[M+NH4]+	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	213.3047016
N-Formyl-norleucyl-leucyl-phenylalanyl-methylester|C11298	434.2649715	-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	210.4253798
N-Formyl-norleucyl-leucyl-phenylalanyl-methylester|C11298	416.2543715	-1	[M+H-H2O]+	CMDJMPUKVKXWBI-UHFFFAOYSA-N	C23H35N3O5	CCCCC(C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)OC)NC=O	Oligopeptides	208.5203479
N-Formyl-norleucyl-leucyl-phenylalanyl-methylester|C11298	456.2469715	-1	[M+Na]+	CMDJMPUKVKXWBI-UHFFFAOYSA-N	C23H35N3O5	CCCCC(C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)OC)NC=O	Oligopeptides	212.6630363
N-Formyl-norleucyl-leucyl-phenylalanyl-methylester|C11298	451.2915715	-1	[M+NH4]+	CMDJMPUKVKXWBI-UHFFFAOYSA-N	C23H35N3O5	CCCCC(C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)OC)NC=O	Oligopeptides	212.1670113
Virginiamycin M1|C11299	526.2548007	-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	225.3405402
Virginiamycin M1|C11299	508.2442007	-1	[M+H-H2O]+	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	223.5275459
Virginiamycin M1|C11299	548.2368007	-1	[M+Na]+	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	227.4667426
Virginiamycin M1|C11299	543.2814007	-1	[M+NH4]+	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	226.9957506
Soraphen A|C11300	521.3109187	-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	225.2934689
Soraphen A|C11300	503.3003187	-1	[M+H-H2O]+	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	223.2125578
Soraphen A|C11300	543.2929187	-1	[M+Na]+	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	227.7513322
Soraphen A|C11300	538.3375187	-1	[M+NH4]+	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	227.205132
Sulfoglycolithocholate|C11301	513.275499	-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	220.7072568
Sulfoglycolithocholate|C11301	495.264899	-1	[M+H-H2O]+	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	219.2866588
Sulfoglycolithocholate|C11301	535.257499	-1	[M+Na]+	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	222.3600277
Sulfoglycolithocholate|C11301	530.302099	-1	[M+NH4]+	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	221.9952281
S-Octyl GSH|C11302	420.216307	-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	200.1174198
S-Octyl GSH|C11302	402.205707	-1	[M+H-H2O]+	MJWCZWAVSJZQNL-KBPBESRZSA-N	C18H33N3O6S	CCCCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N	Oligopeptides	198.2682549
S-Octyl GSH|C11302	442.198307	-1	[M+Na]+	MJWCZWAVSJZQNL-KBPBESRZSA-N	C18H33N3O6S	CCCCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N	Oligopeptides	202.2876367
S-Octyl GSH|C11302	437.242907	-1	[M+NH4]+	MJWCZWAVSJZQNL-KBPBESRZSA-N	C18H33N3O6S	CCCCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N	Oligopeptides	201.806743
S-Decyl GSH|C11303	448.2476072	-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	209.4021999
S-Decyl GSH|C11303	430.2370072	-1	[M+H-H2O]+	XAAOGZMKEJNHLW-HOTGVXAUSA-N	C20H37N3O6S	CCCCCCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N	Oligopeptides	207.7332793
S-Decyl GSH|C11303	470.2296072	-1	[M+Na]+	XAAOGZMKEJNHLW-HOTGVXAUSA-N	C20H37N3O6S	CCCCCCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N	Oligopeptides	211.3541584
S-Decyl GSH|C11303	465.2742072	-1	[M+NH4]+	XAAOGZMKEJNHLW-HOTGVXAUSA-N	C20H37N3O6S	CCCCCCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N	Oligopeptides	210.9222953
S-(PGA1)-glutathione|C11304	644.3211662	-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	253.9704917
S-(PGA1)-glutathione|C11304	626.3105662	-1	[M+H-H2O]+	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	253.2344511
S-(PGA1)-glutathione|C11304	666.3031662	-1	[M+Na]+	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	254.7939675
S-(PGA1)-glutathione|C11304	661.3477662	-1	[M+NH4]+	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	254.6155008
Triphenyltetrazolium chloride|C11305	335.1058243	-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	189.5363289
Triphenyltetrazolium chloride|C11305	317.0952243	-1	[M+H-H2O]+	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	186.5991024
Triphenyltetrazolium chloride|C11305	357.0878243	-1	[M+Na]+	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	193.0298213
Triphenyltetrazolium chloride|C11305	352.1324243	-1	[M+NH4]+	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	192.2511015
Acetylleucyl-leucyl-norleucinal|C11306	384.285707	-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	201.4981982
Acetylleucyl-leucyl-norleucinal|C11306	366.275107	-1	[M+H-H2O]+	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	199.4662155
Acetylleucyl-leucyl-norleucinal|C11306	406.267707	-1	[M+Na]+	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	203.8918887
Acetylleucyl-leucyl-norleucinal|C11306	401.312307	-1	[M+NH4]+	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	203.3605903
Cetylpyridinium chloride|C11307	358.2871429	-1	[M+H]+	NFCRBQADEGXVDL-UHFFFAOYSA-M	C21H40ClNO	CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1.O.[Cl-]	Pyridinium derivatives	199.1437976
Cetylpyridinium chloride|C11307	340.2765429	-1	[M+H-H2O]+	NFCRBQADEGXVDL-UHFFFAOYSA-M	C21H40ClNO	CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1.O.[Cl-]	Pyridinium derivatives	196.8492174
Cetylpyridinium chloride|C11307	380.2691429	-1	[M+Na]+	NFCRBQADEGXVDL-UHFFFAOYSA-M	C21H40ClNO	CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1.O.[Cl-]	Pyridinium derivatives	201.860735
Cetylpyridinium chloride|C11307	375.3137429	-1	[M+NH4]+	NFCRBQADEGXVDL-UHFFFAOYSA-M	C21H40ClNO	CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1.O.[Cl-]	Pyridinium derivatives	201.2563107
Chymostatin|C11308	608.3191324	-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	242.7190505
Chymostatin|C11308	590.3085324	-1	[M+H-H2O]+	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	241.763633
Chymostatin|C11308	630.3011324	-1	[M+Na]+	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	243.8022
Chymostatin|C11308	625.3457324	-1	[M+NH4]+	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	243.5659749
Calcimycin|C11309	524.2755362	-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	228.1956105
Calcimycin|C11309	506.2649362	-1	[M+H-H2O]+	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	226.3380601
Calcimycin|C11309	546.2575362	-1	[M+Na]+	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	230.3784944
Calcimycin|C11309	541.3021362	-1	[M+NH4]+	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	229.8945051
1-Methyl-4-phenylpyridinium|C11310	171.1042745	-1	[M+H]+	FMGYKKMPNATWHP-UHFFFAOYSA-N	C12H12N	C[N+]1=CC=C(C=C1)C2=CC=CC=C2	Phenylpyridines	135.4698076
1-Methyl-4-phenylpyridinium|C11310	153.0936745	-1	[M+H-H2O]+	FMGYKKMPNATWHP-UHFFFAOYSA-N	C12H12N	C[N+]1=CC=C(C=C1)C2=CC=CC=C2	Phenylpyridines	130.855785
1-Methyl-4-phenylpyridinium|C11310	193.0862745	-1	[M+Na]+	FMGYKKMPNATWHP-UHFFFAOYSA-N	C12H12N	C[N+]1=CC=C(C=C1)C2=CC=CC=C2	Phenylpyridines	141.0152553
1-Methyl-4-phenylpyridinium|C11310	188.1308745	-1	[M+NH4]+	FMGYKKMPNATWHP-UHFFFAOYSA-N	C12H12N	C[N+]1=CC=C(C=C1)C2=CC=CC=C2	Phenylpyridines	139.7734881
Oligomycin A|C11311	791.5304138	-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	278.4455081
Oligomycin A|C11311	773.5198138	-1	[M+H-H2O]+	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	277.4313819
Oligomycin A|C11311	813.5124138	-1	[M+Na]+	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	279.6359817
Oligomycin A|C11311	808.5570138	-1	[M+NH4]+	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	279.3721432
Oligomycin B|C11312	805.5096783	-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	278.8604619
Oligomycin B|C11312	787.4990783	-1	[M+H-H2O]+	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	277.8922771
Oligomycin B|C11312	827.4916783	-1	[M+Na]+	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	279.993441
Oligomycin B|C11312	822.5362783	-1	[M+NH4]+	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	279.7426982
Oligomycin C|C11313	775.5354992	-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	277.0052992
Oligomycin C|C11313	757.5248992	-1	[M+H-H2O]+	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	275.9483164
Oligomycin C|C11313	797.5174992	-1	[M+Na]+	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	278.2474899
Oligomycin C|C11313	792.5620992	-1	[M+NH4]+	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	277.9720505
Oligomycin D|C11314	777.5147637	-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	273.7839693
Oligomycin D|C11314	759.5041637	-1	[M+H-H2O]+	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	272.7586719
Oligomycin D|C11314	799.4967637	-1	[M+Na]+	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	274.9865571
Oligomycin D|C11314	794.5413637	-1	[M+NH4]+	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	274.7201335
S-(4-Azidophenacyl)glutathione|C11315	467.1343682	-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	198.3351147
S-(4-Azidophenacyl)glutathione|C11315	449.1237682	-1	[M+H-H2O]+	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	196.6140657
S-(4-Azidophenacyl)glutathione|C11315	489.1163682	-1	[M+Na]+	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	200.3463578
S-(4-Azidophenacyl)glutathione|C11315	484.1609682	-1	[M+NH4]+	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	199.9015462
Tetraphenylarsonium|C11316	384.0853973	-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	183.5622042
Tetraphenylarsonium|C11316	366.0747973	-1	[M+H-H2O]+	PJMJFVQKDBRMIP-UHFFFAOYSA-N	C24H20As	C1=CC=C(C=C1)[As+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4	NA	181.3399518
Tetraphenylarsonium|C11316	406.0673973	-1	[M+Na]+	PJMJFVQKDBRMIP-UHFFFAOYSA-N	C24H20As	C1=CC=C(C=C1)[As+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4	NA	186.1876617
Tetraphenylarsonium|C11316	401.1119973	-1	[M+NH4]+	PJMJFVQKDBRMIP-UHFFFAOYSA-N	C24H20As	C1=CC=C(C=C1)[As+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4	NA	185.6041645
DAMGO|C11318	514.2660341	-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	223.9847381
DAMGO|C11318	496.2554341	-1	[M+H-H2O]+	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	222.3469556
DAMGO|C11318	536.2480341	-1	[M+Na]+	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	225.8948726
DAMGO|C11318	531.2926341	-1	[M+NH4]+	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	225.4727993
3,5-Dinitrosalicylic acid|C11319	229.0091505	-1	[M+H]+	LWFUFLREGJMOIZ-UHFFFAOYSA-N	C7H4N2O7	C1=C(C=C(C(=C1[N+](=O)[O-])O)C(=O)O)[N+](=O)[O-]	Dinitrophenols	145.667107
3,5-Dinitrosalicylic acid|C11319	210.9985505	-1	[M+H-H2O]+	LWFUFLREGJMOIZ-UHFFFAOYSA-N	C7H4N2O7	C1=C(C=C(C(=C1[N+](=O)[O-])O)C(=O)O)[N+](=O)[O-]	Dinitrophenols	141.7534084
3,5-Dinitrosalicylic acid|C11319	250.9911505	-1	[M+Na]+	LWFUFLREGJMOIZ-UHFFFAOYSA-N	C7H4N2O7	C1=C(C=C(C(=C1[N+](=O)[O-])O)C(=O)O)[N+](=O)[O-]	Dinitrophenols	150.3539774
3,5-Dinitrosalicylic acid|C11319	246.0357505	-1	[M+NH4]+	LWFUFLREGJMOIZ-UHFFFAOYSA-N	C7H4N2O7	C1=C(C=C(C(=C1[N+](=O)[O-])O)C(=O)O)[N+](=O)[O-]	Dinitrophenols	149.306109
D-Ornithine hydrochloride|C11320	169.0738554	-1	[M+H]+	GGTYBZJRPHEQDG-PGMHMLKASA-N	C5H13ClN2O2	C(C[C@H](C(=O)O)N)CN.Cl	D-alpha-amino acids	137.5697059
D-Ornithine hydrochloride|C11320	151.0632554	-1	[M+H-H2O]+	GGTYBZJRPHEQDG-PGMHMLKASA-N	C5H13ClN2O2	C(C[C@H](C(=O)O)N)CN.Cl	D-alpha-amino acids	133.6074826
D-Ornithine hydrochloride|C11320	191.0558554	-1	[M+Na]+	GGTYBZJRPHEQDG-PGMHMLKASA-N	C5H13ClN2O2	C(C[C@H](C(=O)O)N)CN.Cl	D-alpha-amino acids	142.3218579
D-Ornithine hydrochloride|C11320	186.1004554	-1	[M+NH4]+	GGTYBZJRPHEQDG-PGMHMLKASA-N	C5H13ClN2O2	C(C[C@H](C(=O)O)N)CN.Cl	D-alpha-amino acids	141.2586974
3-((3-Cholamidopropyl)dimethylammonium)-1-propanesulfonate|C11321	615.4037737	-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	243.8800188
3-((3-Cholamidopropyl)dimethylammonium)-1-propanesulfonate|C11321	597.3931737	-1	[M+H-H2O]+	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	243.2725083
3-((3-Cholamidopropyl)dimethylammonium)-1-propanesulfonate|C11321	637.3857737	-1	[M+Na]+	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	244.5550255
3-((3-Cholamidopropyl)dimethylammonium)-1-propanesulfonate|C11321	632.4303737	-1	[M+NH4]+	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	244.4092222
4,5,6,7-Tetrachloro-2-trifluoromethylbenzimidazole|C11322	322.8918934	-1	[M+H]+	QLKDMIUEWFNEPV-UHFFFAOYSA-N	C8HCl4F3N2	C12=C(C(=C(C(=C1Cl)Cl)Cl)Cl)N=C(N2)C(F)(F)F	Benzimidazoles	154.8714613
4,5,6,7-Tetrachloro-2-trifluoromethylbenzimidazole|C11322	304.8812934	-1	[M+H-H2O]+	QLKDMIUEWFNEPV-UHFFFAOYSA-N	C8HCl4F3N2	C12=C(C(=C(C(=C1Cl)Cl)Cl)Cl)N=C(N2)C(F)(F)F	Benzimidazoles	151.5136392
4,5,6,7-Tetrachloro-2-trifluoromethylbenzimidazole|C11322	344.8738934	-1	[M+Na]+	QLKDMIUEWFNEPV-UHFFFAOYSA-N	C8HCl4F3N2	C12=C(C(=C(C(=C1Cl)Cl)Cl)Cl)N=C(N2)C(F)(F)F	Benzimidazoles	158.8759514
4,5,6,7-Tetrachloro-2-trifluoromethylbenzimidazole|C11322	339.9184934	-1	[M+NH4]+	QLKDMIUEWFNEPV-UHFFFAOYSA-N	C8HCl4F3N2	C12=C(C(=C(C(=C1Cl)Cl)Cl)Cl)N=C(N2)C(F)(F)F	Benzimidazoles	157.982271
Chromotropic acid|C11323	320.9733593	-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	166.7134676
Chromotropic acid|C11323	302.9627593	-1	[M+H-H2O]+	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	163.3980589
Chromotropic acid|C11323	342.9553593	-1	[M+Na]+	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	170.6656898
Chromotropic acid|C11323	337.9999593	-1	[M+NH4]+	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	169.7838395
6-(3,3-Dimethylallyl)chrysin|C11324	323.1278092	-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	178.4632675
6-(3,3-Dimethylallyl)chrysin|C11324	305.1172092	-1	[M+H-H2O]+	SIXNWJHCSFYZBN-UHFFFAOYSA-N	C20H18O4	CC(=CCC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)O)C	6-prenylated flavones	174.9811169
6-(3,3-Dimethylallyl)chrysin|C11324	345.1098092	-1	[M+Na]+	SIXNWJHCSFYZBN-UHFFFAOYSA-N	C20H18O4	CC(=CCC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)O)C	6-prenylated flavones	182.6209561
6-(3,3-Dimethylallyl)chrysin|C11324	340.1544092	-1	[M+NH4]+	SIXNWJHCSFYZBN-UHFFFAOYSA-N	C20H18O4	CC(=CCC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)O)C	6-prenylated flavones	181.692602
8-(3,3-Dimethylallyl)chrysin|C11325	323.1278092	-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	177.3866649
8-(3,3-Dimethylallyl)chrysin|C11325	305.1172092	-1	[M+H-H2O]+	WVBTWALEDCJRKA-UHFFFAOYSA-N	C20H18O4	CC(=CCC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=CC=C3)O)O)C	8-prenylated flavones	173.8565009
8-(3,3-Dimethylallyl)chrysin|C11325	345.1098092	-1	[M+Na]+	WVBTWALEDCJRKA-UHFFFAOYSA-N	C20H18O4	CC(=CCC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=CC=C3)O)O)C	8-prenylated flavones	181.6030169
8-(3,3-Dimethylallyl)chrysin|C11325	340.1544092	-1	[M+NH4]+	WVBTWALEDCJRKA-UHFFFAOYSA-N	C20H18O4	CC(=CCC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=CC=C3)O)O)C	8-prenylated flavones	180.6614333
8-Anilino-1-naphthalene sulfonic acid|C11326	300.0689144	-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	167.8353211
8-Anilino-1-naphthalene sulfonic acid|C11326	282.0583144	-1	[M+H-H2O]+	FWEOQOXTVHGIFQ-UHFFFAOYSA-N	C16H13NO3S	C1=CC=C(C=C1)NC2=CC=CC3=C2C(=CC=C3)S(=O)(=O)O	1-naphthalene sulfonates	164.3225097
8-Anilino-1-naphthalene sulfonic acid|C11326	322.0509144	-1	[M+Na]+	FWEOQOXTVHGIFQ-UHFFFAOYSA-N	C16H13NO3S	C1=CC=C(C=C1)NC2=CC=CC3=C2C(=CC=C3)S(=O)(=O)O	1-naphthalene sulfonates	172.0293123
8-Anilino-1-naphthalene sulfonic acid|C11326	317.0955144	-1	[M+NH4]+	FWEOQOXTVHGIFQ-UHFFFAOYSA-N	C16H13NO3S	C1=CC=C(C=C1)NC2=CC=CC3=C2C(=CC=C3)S(=O)(=O)O	1-naphthalene sulfonates	171.0928849
2-Pyridyl hydroxymethane sulfonic acid|C11327	190.0168788	-1	[M+H]+	ABQCCSJVPWLMPL-UHFFFAOYSA-N	C6H7NO4S	C1=CC=NC(=C1)OCS(=O)(=O)O	Pyridines and derivatives	139.4835586
2-Pyridyl hydroxymethane sulfonic acid|C11327	172.0062788	-1	[M+H-H2O]+	ABQCCSJVPWLMPL-UHFFFAOYSA-N	C6H7NO4S	C1=CC=NC(=C1)OCS(=O)(=O)O	Pyridines and derivatives	135.2165099
2-Pyridyl hydroxymethane sulfonic acid|C11327	211.9988788	-1	[M+Na]+	ABQCCSJVPWLMPL-UHFFFAOYSA-N	C6H7NO4S	C1=CC=NC(=C1)OCS(=O)(=O)O	Pyridines and derivatives	144.6034664
2-Pyridyl hydroxymethane sulfonic acid|C11327	207.0434788	-1	[M+NH4]+	ABQCCSJVPWLMPL-UHFFFAOYSA-N	C6H7NO4S	C1=CC=NC(=C1)OCS(=O)(=O)O	Pyridines and derivatives	143.4578183
Leucyl-leucyl-norleucine|C11328	358.2700569	-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	192.5607085
Leucyl-leucyl-norleucine|C11328	340.2594569	-1	[M+H-H2O]+	YBCFQECBCPDLII-NFOMZHRRSA-N	C18H35N3O4	CCCCC(C(=O)O)NC(=O)C(CC(C)C)NC(=O)[C@H](CC(C)C)N	Oligopeptides	190.365025
Leucyl-leucyl-norleucine|C11328	380.2520569	-1	[M+Na]+	YBCFQECBCPDLII-NFOMZHRRSA-N	C18H35N3O4	CCCCC(C(=O)O)NC(=O)C(CC(C)C)NC(=O)[C@H](CC(C)C)N	Oligopeptides	195.1531742
Leucyl-leucyl-norleucine|C11328	375.2966569	-1	[M+NH4]+	YBCFQECBCPDLII-NFOMZHRRSA-N	C18H35N3O4	CCCCC(C(=O)O)NC(=O)C(CC(C)C)NC(=O)[C@H](CC(C)C)N	Oligopeptides	194.5771691
N-Acetyl-ala-ala-ala-methylester|C11329	288.1554209	-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	163.7438013
N-Acetyl-ala-ala-ala-methylester|C11329	270.1448209	-1	[M+H-H2O]+	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	161.0147144
N-Acetyl-ala-ala-ala-methylester|C11329	310.1374209	-1	[M+Na]+	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	166.9861472
N-Acetyl-ala-ala-ala-methylester|C11329	305.1820209	-1	[M+NH4]+	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	166.2637654
N-Acetyl-leu-leu-tyr|C11330	450.2598861	-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	211.3727181
N-Acetyl-leu-leu-tyr|C11330	432.2492861	-1	[M+H-H2O]+	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	209.5950916
N-Acetyl-leu-leu-tyr|C11330	472.2418861	-1	[M+Na]+	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	213.454709
N-Acetyl-leu-leu-tyr|C11330	467.2864861	-1	[M+NH4]+	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	212.9937881
Leu-leu-tyr|C11331	408.2493214	-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	201.1149763
Leu-leu-tyr|C11331	390.2387214	-1	[M+H-H2O]+	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	199.074113
Leu-leu-tyr|C11331	430.2313214	-1	[M+Na]+	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	203.516886
Leu-leu-tyr|C11331	425.2759214	-1	[M+NH4]+	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	202.9839846
Leucyl-leucine|C11332	245.1859928	-1	[M+H]+	LCPYQJIKPJDLLB-UHFFFAOYSA-N	C12H24N2O3	CC(C)CC(C(=O)NC(CC(C)C)C(=O)O)N	Peptides	159.8816921
Leucyl-leucine|C11332	227.1753928	-1	[M+H-H2O]+	LCPYQJIKPJDLLB-UHFFFAOYSA-N	C12H24N2O3	CC(C)CC(C(=O)NC(CC(C)C)C(=O)O)N	Peptides	156.7965242
Leucyl-leucine|C11332	267.1679928	-1	[M+Na]+	LCPYQJIKPJDLLB-UHFFFAOYSA-N	C12H24N2O3	CC(C)CC(C(=O)NC(CC(C)C)C(=O)O)N	Peptides	163.5598524
Leucyl-leucine|C11332	262.2125928	-1	[M+NH4]+	LCPYQJIKPJDLLB-UHFFFAOYSA-N	C12H24N2O3	CC(C)CC(C(=O)NC(CC(C)C)C(=O)O)N	Peptides	162.7391181
N-Acetyl-leucyl-leucine|C11333	287.1965575	-1	[M+H]+	SQGBTKIDTKOYMS-UHFFFAOYSA-N	C14H26N2O4	CC(C)CC(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C	Dipeptides	170.2724875
N-Acetyl-leucyl-leucine|C11333	269.1859575	-1	[M+H-H2O]+	SQGBTKIDTKOYMS-UHFFFAOYSA-N	C14H26N2O4	CC(C)CC(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C	Dipeptides	167.4699428
N-Acetyl-leucyl-leucine|C11333	309.1785575	-1	[M+Na]+	SQGBTKIDTKOYMS-UHFFFAOYSA-N	C14H26N2O4	CC(C)CC(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C	Dipeptides	173.6048187
N-Acetyl-leucyl-leucine|C11333	304.2231575	-1	[M+NH4]+	SQGBTKIDTKOYMS-UHFFFAOYSA-N	C14H26N2O4	CC(C)CC(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C	Dipeptides	172.8621209
N,N,N-Trimethylmethanaminium chloride|C11335	110.0731272	-1	[M+H]+	OKIZCWYLBDKLSU-UHFFFAOYSA-M	C4H12ClN	C[N+](C)(C)C.[Cl-]	Tetraalkylammonium salts	99.52597482
N,N,N-Trimethylmethanaminium chloride|C11335	92.0625272	-1	[M+H-H2O]+	OKIZCWYLBDKLSU-UHFFFAOYSA-M	C4H12ClN	C[N+](C)(C)C.[Cl-]	Tetraalkylammonium salts	96.08349767
N,N,N-Trimethylmethanaminium chloride|C11335	132.0551272	-1	[M+Na]+	OKIZCWYLBDKLSU-UHFFFAOYSA-M	C4H12ClN	C[N+](C)(C)C.[Cl-]	Tetraalkylammonium salts	103.6603601
N,N,N-Trimethylmethanaminium chloride|C11335	127.0997272	-1	[M+NH4]+	OKIZCWYLBDKLSU-UHFFFAOYSA-M	C4H12ClN	C[N+](C)(C)C.[Cl-]	Tetraalkylammonium salts	102.7348645
Mersalyl acid|C11336	487.0913554	-1	[M+H]+	GCUOGPZRDRUOAP-UHFFFAOYSA-N	C13H18HgNO6	COC(CNC(=O)C1=CC=CC=C1OCC(=O)O)C[Hg].O	NA	187.4400198
Mersalyl acid|C11336	469.0807554	-1	[M+H-H2O]+	GCUOGPZRDRUOAP-UHFFFAOYSA-N	C13H18HgNO6	COC(CNC(=O)C1=CC=CC=C1OCC(=O)O)C[Hg].O	NA	185.2850354
Mersalyl acid|C11336	509.0733554	-1	[M+Na]+	GCUOGPZRDRUOAP-UHFFFAOYSA-N	C13H18HgNO6	COC(CNC(=O)C1=CC=CC=C1OCC(=O)O)C[Hg].O	NA	189.9757787
Mersalyl acid|C11336	504.1179554	-1	[M+NH4]+	GCUOGPZRDRUOAP-UHFFFAOYSA-N	C13H18HgNO6	COC(CNC(=O)C1=CC=CC=C1OCC(=O)O)C[Hg].O	NA	189.4132219
Antimycin A1|C11339	549.2806812	-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	230.9909919
Antimycin A1|C11339	531.2700812	-1	[M+H-H2O]+	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	229.6357094
Antimycin A1|C11339	571.2626812	-1	[M+Na]+	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	232.5613579
Antimycin A1|C11339	566.3072812	-1	[M+NH4]+	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	232.2153891
Antimony potassium tartrate|C11340	666.7443145	-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	212.0350297
Antimony potassium tartrate|C11340	648.7337145	-1	[M+H-H2O]+	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	211.0621606
Antimony potassium tartrate|C11340	688.7263145	-1	[M+Na]+	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	213.1325339
Antimony potassium tartrate|C11340	683.7709145	-1	[M+NH4]+	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	212.8937349
N-Acetylphenylalanine beta-naphthyl ester|C11341	334.1437936	-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	181.3115699
N-Acetylphenylalanine beta-naphthyl ester|C11341	316.1331936	-1	[M+H-H2O]+	BBXRRTJNJCPGBU-UHFFFAOYSA-N	C21H19NO3	CC(=O)NC(CC1=CC=CC=C1)C(=O)OC2=CC3=CC=CC=C3C=C2	Phenylalanine and derivatives	178.1643301
N-Acetylphenylalanine beta-naphthyl ester|C11341	356.1257936	-1	[M+Na]+	BBXRRTJNJCPGBU-UHFFFAOYSA-N	C21H19NO3	CC(=O)NC(CC1=CC=CC=C1)C(=O)OC2=CC3=CC=CC=C3C=C2	Phenylalanine and derivatives	185.0594559
N-Acetylphenylalanine beta-naphthyl ester|C11341	351.1703936	-1	[M+NH4]+	BBXRRTJNJCPGBU-UHFFFAOYSA-N	C21H19NO3	CC(=O)NC(CC1=CC=CC=C1)C(=O)OC2=CC3=CC=CC=C3C=C2	Phenylalanine and derivatives	184.2235766
Oxolinic acid|C11342	262.0710225	-1	[M+H]+	KYGZCKSPAKDVKC-UHFFFAOYSA-N	C13H11NO5	CCN1C=C(C(=O)C2=CC3=C(C=C21)OCO3)C(=O)O	Quinoline carboxylic acids	156.1430648
Oxolinic acid|C11342	244.0604225	-1	[M+H-H2O]+	KYGZCKSPAKDVKC-UHFFFAOYSA-N	C13H11NO5	CCN1C=C(C(=O)C2=CC3=C(C=C21)OCO3)C(=O)O	Quinoline carboxylic acids	152.2962344
Oxolinic acid|C11342	284.0530225	-1	[M+Na]+	KYGZCKSPAKDVKC-UHFFFAOYSA-N	C13H11NO5	CCN1C=C(C(=O)C2=CC3=C(C=C21)OCO3)C(=O)O	Quinoline carboxylic acids	160.7464902
Oxolinic acid|C11342	279.0976225	-1	[M+NH4]+	KYGZCKSPAKDVKC-UHFFFAOYSA-N	C13H11NO5	CCN1C=C(C(=O)C2=CC3=C(C=C21)OCO3)C(=O)O	Quinoline carboxylic acids	159.7176043
Salicylhydroxamic acid|C11343	154.0498931	-1	[M+H]+	HBROZNQEVUILML-UHFFFAOYSA-N	C7H7NO3	C1=CC=C(C(=C1)C(=O)NO)O	Salicylamides	133.2462965
Salicylhydroxamic acid|C11343	136.0392931	-1	[M+H-H2O]+	HBROZNQEVUILML-UHFFFAOYSA-N	C7H7NO3	C1=CC=C(C(=C1)C(=O)NO)O	Salicylamides	128.7288092
Salicylhydroxamic acid|C11343	176.0318931	-1	[M+Na]+	HBROZNQEVUILML-UHFFFAOYSA-N	C7H7NO3	C1=CC=C(C(=C1)C(=O)NO)O	Salicylamides	138.6742668
Salicylhydroxamic acid|C11343	171.0764931	-1	[M+NH4]+	HBROZNQEVUILML-UHFFFAOYSA-N	C7H7NO3	C1=CC=C(C(=C1)C(=O)NO)O	Salicylamides	137.4589494
Methyl tert-butyl ether|C11344	89.0961151	-1	[M+H]+	BZLVMXJERCGZMT-UHFFFAOYSA-N	C5H12O	CC(C)(C)OC	Dialkyl ethers	122.1283632
Methyl tert-butyl ether|C11344	71.0855151	-1	[M+H-H2O]+	BZLVMXJERCGZMT-UHFFFAOYSA-N	C5H12O	CC(C)(C)OC	Dialkyl ethers	117.8479974
Methyl tert-butyl ether|C11344	111.0781151	-1	[M+Na]+	BZLVMXJERCGZMT-UHFFFAOYSA-N	C5H12O	CC(C)(C)OC	Dialkyl ethers	127.2756335
Methyl tert-butyl ether|C11344	106.1227151	-1	[M+NH4]+	BZLVMXJERCGZMT-UHFFFAOYSA-N	C5H12O	CC(C)(C)OC	Dialkyl ethers	126.1227585
1,2,4-Triazole-3-alanine|C11345	157.0720256	-1	[M+H]+	CAPORZWUTKSILW-UHFFFAOYSA-N	C5H8N4O2	C1=NNC(=N1)CC(C(=O)O)N	Alpha amino acids	134.7589588
1,2,4-Triazole-3-alanine|C11345	139.0614256	-1	[M+H-H2O]+	CAPORZWUTKSILW-UHFFFAOYSA-N	C5H8N4O2	C1=NNC(=N1)CC(C(=O)O)N	Alpha amino acids	130.4304642
1,2,4-Triazole-3-alanine|C11345	179.0540256	-1	[M+Na]+	CAPORZWUTKSILW-UHFFFAOYSA-N	C5H8N4O2	C1=NNC(=N1)CC(C(=O)O)N	Alpha amino acids	139.956087
1,2,4-Triazole-3-alanine|C11345	174.0986256	-1	[M+NH4]+	CAPORZWUTKSILW-UHFFFAOYSA-N	C5H8N4O2	C1=NNC(=N1)CC(C(=O)O)N	Alpha amino acids	138.7928212
16alpha,17beta-Estriol 17-(beta-D-glucuronide)|C11346	465.2119329	-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	209.9892569
16alpha,17beta-Estriol 17-(beta-D-glucuronide)|C11346	447.2013329	-1	[M+H-H2O]+	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	208.175758
16alpha,17beta-Estriol 17-(beta-D-glucuronide)|C11346	487.1939329	-1	[M+Na]+	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	212.1130748
16alpha,17beta-Estriol 17-(beta-D-glucuronide)|C11346	482.2385329	-1	[M+NH4]+	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	211.6429122
S-Methyl GSH|C11347	322.1067565	-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	170.077315
S-Methyl GSH|C11347	304.0961565	-1	[M+H-H2O]+	QTQDDTSVRVWHMO-BQBZGAKWSA-N	C11H19N3O6S	CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N	Oligopeptides	167.4396792
S-Methyl GSH|C11347	344.0887565	-1	[M+Na]+	QTQDDTSVRVWHMO-BQBZGAKWSA-N	C11H19N3O6S	CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N	Oligopeptides	173.2071749
S-Methyl GSH|C11347	339.1333565	-1	[M+NH4]+	QTQDDTSVRVWHMO-BQBZGAKWSA-N	C11H19N3O6S	CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N	Oligopeptides	172.5102297
N1-Amidinostreptamine 6-phosphate|C11351	301.0907857	-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	165.3138868
N1-Amidinostreptamine 6-phosphate|C11351	283.0801857	-1	[M+H-H2O]+	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	162.1770396
N1-Amidinostreptamine 6-phosphate|C11351	323.0727857	-1	[M+Na]+	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	169.0498284
N1-Amidinostreptamine 6-phosphate|C11351	318.1173857	-1	[M+NH4]+	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	168.2165736
5,6-Dichloro-1,3-cyclohexadiene|C11352	148.9919556	-1	[M+H]+	JUIXSAKXHQVSIM-UHFFFAOYSA-N	C6H6Cl2	C1=CC(C(C=C1)Cl)Cl	Organochlorides	129.6185752
5,6-Dichloro-1,3-cyclohexadiene|C11352	130.9813556	-1	[M+H-H2O]+	JUIXSAKXHQVSIM-UHFFFAOYSA-N	C6H6Cl2	C1=CC(C(C=C1)Cl)Cl	Organochlorides	124.9507397
5,6-Dichloro-1,3-cyclohexadiene|C11352	170.9739556	-1	[M+Na]+	JUIXSAKXHQVSIM-UHFFFAOYSA-N	C6H6Cl2	C1=CC(C(C=C1)Cl)Cl	Organochlorides	135.2308111
5,6-Dichloro-1,3-cyclohexadiene|C11352	166.0185556	-1	[M+NH4]+	JUIXSAKXHQVSIM-UHFFFAOYSA-N	C6H6Cl2	C1=CC(C(C=C1)Cl)Cl	Organochlorides	133.9738847
2-Hydroxy-3-chloropenta-2,4-dienoate|C11353	149.0000217	-1	[M+H]+	XZOBUTBZRFDQBU-ONEGZZNKSA-N	C5H5ClO3	C=C/C(=C(/C(=O)O)\O)/Cl	Halogenated fatty acids	133.1923929
2-Hydroxy-3-chloropenta-2,4-dienoate|C11353	130.9894217	-1	[M+H-H2O]+	XZOBUTBZRFDQBU-ONEGZZNKSA-N	C5H5ClO3	C=C/C(=C(/C(=O)O)\O)/Cl	Halogenated fatty acids	129.0486228
2-Hydroxy-3-chloropenta-2,4-dienoate|C11353	170.9820217	-1	[M+Na]+	XZOBUTBZRFDQBU-ONEGZZNKSA-N	C5H5ClO3	C=C/C(=C(/C(=O)O)\O)/Cl	Halogenated fatty acids	138.1673926
2-Hydroxy-3-chloropenta-2,4-dienoate|C11353	166.0266217	-1	[M+NH4]+	XZOBUTBZRFDQBU-ONEGZZNKSA-N	C5H5ClO3	C=C/C(=C(/C(=O)O)\O)/Cl	Halogenated fatty acids	137.0538787
2-Hydroxy-cis-hex-2,4-dienoate|C11354	129.0546442	-1	[M+H]+	VPGPQVKJUYKKNN-AWYLAFAOSA-N	C6H8O3	C/C=C\C=C(/C(=O)O)\O	Medium-chain fatty acids	130.3405711
2-Hydroxy-cis-hex-2,4-dienoate|C11354	111.0440442	-1	[M+H-H2O]+	VPGPQVKJUYKKNN-AWYLAFAOSA-N	C6H8O3	C/C=C\C=C(/C(=O)O)\O	Medium-chain fatty acids	126.0466439
2-Hydroxy-cis-hex-2,4-dienoate|C11354	151.0366442	-1	[M+Na]+	VPGPQVKJUYKKNN-AWYLAFAOSA-N	C6H8O3	C/C=C\C=C(/C(=O)O)\O	Medium-chain fatty acids	135.5003555
2-Hydroxy-cis-hex-2,4-dienoate|C11354	146.0812442	-1	[M+NH4]+	VPGPQVKJUYKKNN-AWYLAFAOSA-N	C6H8O3	C/C=C\C=C(/C(=O)O)\O	Medium-chain fatty acids	134.3450442
4-Amino-4-deoxychorismate|C11355	226.0710225	-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	151.0182297
4-Amino-4-deoxychorismate|C11355	208.0604225	-1	[M+H-H2O]+	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	147.2577301
4-Amino-4-deoxychorismate|C11355	248.0530225	-1	[M+Na]+	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	155.5180319
4-Amino-4-deoxychorismate|C11355	243.0976225	-1	[M+NH4]+	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	154.5123398
N-Acetylleukotriene E4|C11361	482.2571093	-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	226.0848284
N-Acetylleukotriene E4|C11361	464.2465093	-1	[M+H-H2O]+	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	224.2496968
N-Acetylleukotriene E4|C11361	504.2391093	-1	[M+Na]+	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	228.2424752
N-Acetylleukotriene E4|C11361	499.2837093	-1	[M+NH4]+	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	227.7639738
BQ 485|C11362	629.3446189	-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	245.7064674
BQ 485|C11362	611.3340189	-1	[M+H-H2O]+	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	244.8993415
BQ 485|C11362	651.3266189	-1	[M+Na]+	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	246.6122762
BQ 485|C11362	646.3712189	-1	[M+NH4]+	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	246.4156754
Sulfobromophthalein|C11363	790.652187	-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	221.9397985
Sulfobromophthalein|C11363	772.641587	-1	[M+H-H2O]+	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	221.3087451
Sulfobromophthalein|C11363	812.634187	-1	[M+Na]+	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	222.6252164
Sulfobromophthalein|C11363	807.678787	-1	[M+NH4]+	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	222.4788107
Irinotecan carboxylate|C11365	604.2891749	-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	235.4442799
Irinotecan carboxylate|C11365	586.2785749	-1	[M+H-H2O]+	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	234.3577742
Irinotecan carboxylate|C11365	626.2711749	-1	[M+Na]+	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	236.6895592
Irinotecan carboxylate|C11365	621.3157749	-1	[M+NH4]+	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	236.4165831
SN-38 carboxylate form|C11366	410.1472616	-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	196.1416048
SN-38 carboxylate form|C11366	392.1366616	-1	[M+H-H2O]+	IRKZFHZUIBLGKU-QFIPXVFZSA-M	C22H21N2O6	CCC1=C2C=C(C=CC2=NC3=C1CN4C3=CC(=C(C4=O)CO)[C@@](CC)(C(=O)[O-])O)O	Camptothecins	193.4246489
SN-38 carboxylate form|C11366	432.1292616	-1	[M+Na]+	IRKZFHZUIBLGKU-QFIPXVFZSA-M	C22H21N2O6	CCC1=C2C=C(C=CC2=NC3=C1CN4C3=CC(=C(C4=O)CO)[C@@](CC)(C(=O)[O-])O)O	Camptothecins	199.3652837
SN-38 carboxylate form|C11366	427.1738616	-1	[M+NH4]+	IRKZFHZUIBLGKU-QFIPXVFZSA-M	C22H21N2O6	CCC1=C2C=C(C=CC2=NC3=C1CN4C3=CC(=C(C4=O)CO)[C@@](CC)(C(=O)[O-])O)O	Camptothecins	198.6474703
Grepafloxacin|C11368	360.17182	-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	184.3880065
Grepafloxacin|C11368	342.16122	-1	[M+H-H2O]+	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	181.5489429
Grepafloxacin|C11368	382.15382	-1	[M+Na]+	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	187.7605107
Grepafloxacin|C11368	377.19842	-1	[M+NH4]+	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	187.0091738
Fluo-3|C11369	769.1197946	-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	258.9170634
Fluo-3|C11369	751.1091946	-1	[M+H-H2O]+	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	258.5340075
Fluo-3|C11369	791.1017946	-1	[M+Na]+	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	259.308446
Fluo-3|C11369	786.1463946	-1	[M+NH4]+	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	259.2274949
N-Ethylmaleimide-S-glutathione|C11370	431.1231348	-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	190.6144704
N-Ethylmaleimide-S-glutathione|C11370	413.1125348	-1	[M+H-H2O]+	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	188.6841682
N-Ethylmaleimide-S-glutathione|C11370	453.1051348	-1	[M+Na]+	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	192.8803476
N-Ethylmaleimide-S-glutathione|C11370	448.1497348	-1	[M+NH4]+	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	192.3782133
Nafenopin|C11371	311.1641947	-1	[M+H]+	XJGBDJOMWKAZJS-UHFFFAOYSA-N	C20H22O3	CC(C)(C(=O)O)OC1=CC=C(C=C1)C2CCCC3=CC=CC=C23	Phenoxyacetic acid derivatives	175.7091918
Nafenopin|C11371	293.1535947	-1	[M+H-H2O]+	XJGBDJOMWKAZJS-UHFFFAOYSA-N	C20H22O3	CC(C)(C(=O)O)OC1=CC=C(C=C1)C2CCCC3=CC=CC=C23	Phenoxyacetic acid derivatives	172.4513354
Nafenopin|C11371	333.1461947	-1	[M+Na]+	XJGBDJOMWKAZJS-UHFFFAOYSA-N	C20H22O3	CC(C)(C(=O)O)OC1=CC=C(C=C1)C2CCCC3=CC=CC=C23	Phenoxyacetic acid derivatives	179.5934811
Nafenopin|C11371	328.1907947	-1	[M+NH4]+	XJGBDJOMWKAZJS-UHFFFAOYSA-N	C20H22O3	CC(C)(C(=O)O)OC1=CC=C(C=C1)C2CCCC3=CC=CC=C23	Phenoxyacetic acid derivatives	178.7267222
ICI D1694|C11372	459.1333056	-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	203.1555573
ICI D1694|C11372	441.1227056	-1	[M+H-H2O]+	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	201.2737208
ICI D1694|C11372	481.1153056	-1	[M+Na]+	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	205.3615189
ICI D1694|C11372	476.1599056	-1	[M+NH4]+	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	204.8729615
Temocaprilat|C11373	449.1199641	-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	201.3542688
Temocaprilat|C11373	431.1093641	-1	[M+H-H2O]+	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	199.2958195
Temocaprilat|C11373	471.1019641	-1	[M+Na]+	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	203.7750616
Temocaprilat|C11373	466.1465641	-1	[M+NH4]+	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	203.2381486
GW1843|C11374	501.1768847	-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	214.8123252
GW1843|C11374	483.1662847	-1	[M+H-H2O]+	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	213.1618165
GW1843|C11374	523.1588847	-1	[M+Na]+	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	216.7371064
GW1843|C11374	518.2034847	-1	[M+NH4]+	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	216.3118174
SN38 glucuronide carboxylate form|C11375	586.1793496	-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	230.4734522
SN38 glucuronide carboxylate form|C11375	568.1687496	-1	[M+H-H2O]+	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	229.0575311
SN38 glucuronide carboxylate form|C11375	608.1613496	-1	[M+Na]+	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	232.1146466
SN38 glucuronide carboxylate form|C11375	603.2059496	-1	[M+NH4]+	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	231.7530148
SN38 glucuronide|C11376	569.1766099	-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	227.9879831
SN38 glucuronide|C11376	551.1660099	-1	[M+H-H2O]+	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	226.4746496
SN38 glucuronide|C11376	591.1586099	-1	[M+Na]+	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	229.7478098
SN38 glucuronide|C11376	586.2032099	-1	[M+NH4]+	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	229.3594626
Ubi