Compound,Neutral.Formula,CAS,CAS_RN,InChIKey_original,InChIKey_parent,PubChem_CID,SMILES,mz,Adduct,Charge,CCS,SD,RSD,CCS.z,Peak.N,Kingdom,Super.Class,Class,Subclass,N.Rep,Sources
(+)-Octopamine,C8H11NO2,770-05-8,CAS_RN:770-05-8,PUMZXCBVHLCWQG-QRPNPIFTSA-N,QHGUCRYDKWKLMG-QMMMGPOBSA-N,440266,C1=CC(=CC=C1[C@H](CN)O)O,176.0676,[M+Na],1,147.8,1.162,0.0079,147.8,1,Organic compounds,Benzenoids,Phenols,1-hydroxy-2-unsubstituted benzenoids,4,8
(2-Aminoethyl)phosphonate,C2H8NO3P,2041-14-7,CAS_RN:2041-14-7,QQVDJLLNRSOCEL-UHFFFAOYSA-N,QQVDJLLNRSOCEL-UHFFFAOYSA-N,339,C(CP(=O)(O)O)N,124.0169,[M-H],-1,120.3,0.65,0.0054,120.3,1,Organic compounds,Organic acids and derivatives,Organic phosphonic acids and derivatives,Organic phosphonic acids,4,8
(2-Aminoethyl)phosphonate,C2H8NO3P,2041-14-7,CAS_RN:2041-14-7,QQVDJLLNRSOCEL-UHFFFAOYSA-N,QQVDJLLNRSOCEL-UHFFFAOYSA-N,339,C(CP(=O)(O)O)N,126.0311,[M+H],1,130.1,1.194,0.0092,130.1,1,Organic compounds,Organic acids and derivatives,Organic phosphonic acids and derivatives,Organic phosphonic acids,7,"7, 8"
(2-Aminoethyl)phosphonate,C2H8NO3P,2041-14-7,CAS_RN:2041-14-7,QQVDJLLNRSOCEL-UHFFFAOYSA-N,QQVDJLLNRSOCEL-UHFFFAOYSA-N,339,C(CP(=O)(O)O)N,148.0126,[M+Na],1,136.6,0.222,0.0016,136.6,1,Organic compounds,Organic acids and derivatives,Organic phosphonic acids and derivatives,Organic phosphonic acids,4,8
(S)-Adenosyl-L-methionine,C15H22N6O5S,29908-03-0,CAS_RN:29908-03-0,MEFKEPWMEQBLKI-AIRLBKTGSA-N,MEFKEPWMEQBLKI-AIRLBKTGSA-O,34756,C[S+](CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O,399.1451,[M+H],1,185.6,0.385,0.0021,185.6,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",7,"7, 8"
(S)-Adenosylhomocysteine,C14H20N6O5S,979-92-0,CAS_RN:979-92-0,ZJUKTBDSGOFHSH-WFMPWKQPSA-N,ZJUKTBDSGOFHSH-WFMPWKQPSA-N,439155,C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N,405.0962,[M-2H+Na],-1,180.1,0.416,0.0023,180.1,1,Organic compounds,"Nucleosides, nucleotides, and analogues",5'-deoxyribonucleosides,5'-deoxy-5'-thionucleosides,4,8
(S)-Adenosylhomocysteine,C14H20N6O5S,979-92-0,CAS_RN:979-92-0,ZJUKTBDSGOFHSH-WFMPWKQPSA-N,ZJUKTBDSGOFHSH-WFMPWKQPSA-N,439155,C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N,383.1152,[M-H],-1,186.4,0.238,0.0013,186.4,1,Organic compounds,"Nucleosides, nucleotides, and analogues",5'-deoxyribonucleosides,5'-deoxy-5'-thionucleosides,4,8
(S)-Adenosylhomocysteine,C14H20N6O5S,979-92-0,CAS_RN:979-92-0,ZJUKTBDSGOFHSH-WFMPWKQPSA-N,ZJUKTBDSGOFHSH-WFMPWKQPSA-N,439155,C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N,385.1274,[M+H],1,183,0.222,0.0012,183,1,Organic compounds,"Nucleosides, nucleotides, and analogues",5'-deoxyribonucleosides,5'-deoxy-5'-thionucleosides,4,8
(S)-Adenosylhomocysteine,C14H20N6O5S,979-92-0,CAS_RN:979-92-0,ZJUKTBDSGOFHSH-WFMPWKQPSA-N,ZJUKTBDSGOFHSH-WFMPWKQPSA-N,439155,C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N,407.1089,[M+Na],1,189.3,0.67,0.0035,189.3,1,Organic compounds,"Nucleosides, nucleotides, and analogues",5'-deoxyribonucleosides,5'-deoxy-5'-thionucleosides,4,8
(S)-Carboxymethylcysteine,C5H9NO4S,638-23-3,CAS_RN:638-23-3,GBFLZEXEOZUWRN-VKHMYHEASA-N,GBFLZEXEOZUWRN-VKHMYHEASA-N,193653,C([C@@H](C(=O)O)N)SCC(=O)O,200.0001,[M-2H+Na],-1,136.9,0.332,0.0024,136.9,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
(S)-Carboxymethylcysteine,C5H9NO4S,638-23-3,CAS_RN:638-23-3,GBFLZEXEOZUWRN-VKHMYHEASA-N,GBFLZEXEOZUWRN-VKHMYHEASA-N,193653,C([C@@H](C(=O)O)N)SCC(=O)O,178.0188,[M-H],-1,130,0.171,0.0013,130,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
(S)-Carboxymethylcysteine,C5H9NO4S,638-23-3,CAS_RN:638-23-3,GBFLZEXEOZUWRN-VKHMYHEASA-N,GBFLZEXEOZUWRN-VKHMYHEASA-N,193653,C([C@@H](C(=O)O)N)SCC(=O)O,180.0325,[M+H],1,137.1,0.25,0.0018,137.1,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
(S)-Carboxymethylcysteine,C5H9NO4S,638-23-3,CAS_RN:638-23-3,GBFLZEXEOZUWRN-VKHMYHEASA-N,GBFLZEXEOZUWRN-VKHMYHEASA-N,193653,C([C@@H](C(=O)O)N)SCC(=O)O,202.0145,[M+Na],1,138.1,0.189,0.0014,138.1,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
(S)-Chenodeoxycholic Acid,C24H40O4,474-25-9,CAS_RN:474-25-9,RUDATBOHQWOJDD-BSWAIDMHSA-N,RUDATBOHQWOJDD-BSWAIDMHSA-N,10133,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,471.2417,[M-H],-1,205.9,0.252,0.0012,205.9,1,Organic compounds,Lipids and lipid-like molecules,Steroids and steroid derivatives,"Bile acids, alcohols and derivatives",3,7
(S)-Dihydroorotic Acid,C5H6N2O4,5988-19-2,CAS_RN:5988-19-2,UFIVEPVSAGBUSI-REOHCLBHSA-N,UFIVEPVSAGBUSI-REOHCLBHSA-N,439216,C1[C@H](NC(=O)NC1=O)C(=O)O,157.027,[M-H],-1,125.5,0.709,0.0056,125.5,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
(S)-Glycocholic Acid,C26H43NO6,1192657-83-2,CAS_RN:1192657-83-2,WDKPRHOCWKLQPK-ZUHYDKSRSA-N,RFDAIACWWDREDC-FRVQLJSFSA-N,10140,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,544.258,[M-H],-1,218.6,0.058,3.00E-04,218.6,1,Organic compounds,Lipids and lipid-like molecules,Steroids and steroid derivatives,"Bile acids, alcohols and derivatives",3,7
(S)-Glycodeoxycholic Acid,C26H43NO5,16409-34-0,CAS_RN:16409-34-0,VMSNAUAEKXEYGP-YEUHZSMFSA-M,WVULKSPCQVQLCU-BUXLTGKBSA-N,3035026,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,528.2631,[M-H],-1,218.2,0.153,7.00E-04,218.2,1,Organic compounds,Lipids and lipid-like molecules,Steroids and steroid derivatives,"Bile acids, alcohols and derivatives",3,7
(S)-Glycolithocholic Acid,C26H43NO4,24404-83-9,CAS_RN:24404-83-9,LQKBJAKZKFBLIB-UHFFFAOYSA-M,XBSQTYHEGZTYJE-UHFFFAOYSA-N,4067466,CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C,512.2682,[M-H],-1,218.2,0.209,0.001,218.2,1,Organic compounds,Lipids and lipid-like molecules,Steroids and steroid derivatives,"Bile acids, alcohols and derivatives",3,7
(S)-Hexyl-glutathione,C16H29N3O6S,24425-56-7,CAS_RN:24425-56-7,HXJDWCWJDCOHDG-RYUDHWBXSA-N,HXJDWCWJDCOHDG-RYUDHWBXSA-N,97536,CCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N,412.1525,[M-2H+Na],-1,192.3,0.327,0.0017,192.3,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
(S)-Hexyl-glutathione,C16H29N3O6S,24425-56-7,CAS_RN:24425-56-7,HXJDWCWJDCOHDG-RYUDHWBXSA-N,HXJDWCWJDCOHDG-RYUDHWBXSA-N,97536,CCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N,390.1706,[M-H],-1,188.9,0.369,0.002,188.9,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
(S)-Hexyl-glutathione,C16H29N3O6S,24425-56-7,CAS_RN:24425-56-7,HXJDWCWJDCOHDG-RYUDHWBXSA-N,HXJDWCWJDCOHDG-RYUDHWBXSA-N,97536,CCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N,392.1833,[M+H],1,200.6,0.058,3.00E-04,200.6,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
(S)-Hexyl-glutathione,C16H29N3O6S,24425-56-7,CAS_RN:24425-56-7,HXJDWCWJDCOHDG-RYUDHWBXSA-N,HXJDWCWJDCOHDG-RYUDHWBXSA-N,97536,CCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N,414.1643,[M+Na],1,201,0.096,5.00E-04,201,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
(S)-Taurochenodeoxycholic Acid,C26H45NO6S,6009-98-9,CAS_RN:6009-98-9,IYPNVUSIMGAJFC-HLEJRKHJSA-N,BHTRKEVKTKCXOH-BJLOMENOSA-N,387316,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,578.2457,[M-H],-1,221,0.816,0.0037,221,1,Organic compounds,Lipids and lipid-like molecules,Steroids and steroid derivatives,"Bile acids, alcohols and derivatives",3,7
(S)-Taurocholic Acid,C26H45NO7S,345909-26-4,CAS_RN:345909-26-4,RDAJAQDLEFHVNR-NEMAEHQESA-M,WBWWGRHZICKQGZ-HZAMXZRMSA-N,6675,C[C@H](CCC(=O)NCCS(=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,594.2407,[M-H],-1,221.2,0.501,0.0023,221.2,1,Organic compounds,Lipids and lipid-like molecules,Steroids and steroid derivatives,"Bile acids, alcohols and derivatives",3,7
(S)-Taurodeoxycholic Acid,C26H45NO6S,207737-97-1,CAS_RN:207737-97-1,OLPIZAYYAVQETM-GGPRKOIFSA-M,AWDRATDZQPNJFN-VAYUFCLWSA-N,2733768,C[C@H](CCC(=O)NCCS(=O)(=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,578.2458,[M-H],-1,221,0.53,0.0024,221,1,Organic compounds,Lipids and lipid-like molecules,Steroids and steroid derivatives,"Bile acids, alcohols and derivatives",3,7
(S)-Ursodeoxycholic Acid,C24H40O4,128-13-2,CAS_RN:128-13-2,VAOCPAMSLUNLGC-UHFFFAOYSA-N,VAOCPAMSLUNLGC-UHFFFAOYSA-N,4173,CC1=NC=C(N1CCO)[N+](=O)[O-],391.2854,[M-H],-1,200.5,0.704,0.0035,200.5,1,Organic compounds,Lipids and lipid-like molecules,Steroids and steroid derivatives,"Bile acids, alcohols and derivatives",4,8
(S)-Ursodeoxycholic Acid,C24H40O4,128-13-2,CAS_RN:128-13-2,VAOCPAMSLUNLGC-UHFFFAOYSA-N,VAOCPAMSLUNLGC-UHFFFAOYSA-N,4173,CC1=NC=C(N1CCO)[N+](=O)[O-],415.2815,[M+Na],1,199.2,0.949,0.0048,199.2,1,Organic compounds,Lipids and lipid-like molecules,Steroids and steroid derivatives,"Bile acids, alcohols and derivatives",4,8
1-Aminocyclopropanecarboxylate,C4H7NO2,22059-21-8,CAS_RN:22059-21-8,PAJPWUMXBYXFCZ-UHFFFAOYSA-N,PAJPWUMXBYXFCZ-UHFFFAOYSA-N,535,C1CC1(C(=O)O)N,100.0403,[M-H],-1,135.6,1.039,0.0077,135.6,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
1-Hydroxypyrene,C16H10O ,5315-79-7,CAS_RN:5315-79-7,BIJNHUAPTJVVNQ-UHFFFAOYSA-N,BIJNHUAPTJVVNQ-UHFFFAOYSA-N,21387,C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)O,217.0653,[M-H],-1,148,0.115,8.00E-04,148,1,Organic compounds,Benzenoids,Phenanthrenes and derivatives,Phenanthrols,3,7
1-Kestose,C18H32O16,470-69-9  ,CAS_RN:470-69-9  ,VAWYEUIPHLMNNF-OESPXIITSA-N,VAWYEUIPHLMNNF-OESPXIITSA-N,440080,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,503.1612,[M-H],-1,204.1,1.709,0.0084,204.1,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,3,7
1-Kestose,C18H32O16,470-69-9  ,CAS_RN:470-69-9  ,VAWYEUIPHLMNNF-OESPXIITSA-N,VAWYEUIPHLMNNF-OESPXIITSA-N,440080,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,527.1588,[M+Na],1,204.2,1.15,0.0056,204.2,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,3,7
1-Methyl-L-histidine,C7H11N3O2,332-80-9,CAS_RN:332-80-9,BRMWTNUJHUMWMS-LURJTMIESA-N,BRMWTNUJHUMWMS-LURJTMIESA-N,92105,CN1C=C(N=C1)C[C@@H](C(=O)O)N,170.0909,[M+H],1,133.6,0.265,0.002,133.6,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
1-Methyl-L-histidine,C7H11N3O2,332-80-9,CAS_RN:332-80-9,BRMWTNUJHUMWMS-LURJTMIESA-N,BRMWTNUJHUMWMS-LURJTMIESA-N,92105,CN1C=C(N=C1)C[C@@H](C(=O)O)N,192.0727,[M+Na],1,138.6,0.34,0.0025,138.6,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
1-Methyladenine,C6H7N5,5142-22-3,CAS_RN:5142-22-3,SATCOUWSAZBIJO-UHFFFAOYSA-N,SATCOUWSAZBIJO-UHFFFAOYSA-N,135398646,CN1C=NC2=C(C1=N)NC=N2,148.0623,[M-H],-1,130.5,0.352,0.0027,130.5,1,Organic compounds,Organoheterocyclic compounds,Imidazopyrimidines,Purines and purine derivatives,3,7
1-Methyladenine,C6H7N5,5142-22-3,CAS_RN:5142-22-3,SATCOUWSAZBIJO-UHFFFAOYSA-N,SATCOUWSAZBIJO-UHFFFAOYSA-N,135398646,CN1C=NC2=C(C1=N)NC=N2,150.078,[M+H],1,127.5,0.5,0.0039,127.5,1,Organic compounds,Organoheterocyclic compounds,Imidazopyrimidines,Purines and purine derivatives,3,7
1-Methyladenosine,C11H15N5O4,15763-06-1,CAS_RN:15763-06-1,GFYLSDSUCHVORB-IOSLPCCCSA-N,GFYLSDSUCHVORB-IOSLPCCCSA-N,27476,CN1C=NC2=C(C1=N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O,280.105,[M-H],-1,162.9,0.3,0.0018,162.9,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,NA,4,8
1-Methyladenosine,C11H15N5O4,15763-06-1,CAS_RN:15763-06-1,GFYLSDSUCHVORB-IOSLPCCCSA-N,GFYLSDSUCHVORB-IOSLPCCCSA-N,27476,CN1C=NC2=C(C1=N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O,282.1176,[M+H],1,160,0.163,0.001,160,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,NA,4,8
1-Methyladenosine,C11H15N5O4,15763-06-1,CAS_RN:15763-06-1,GFYLSDSUCHVORB-IOSLPCCCSA-N,GFYLSDSUCHVORB-IOSLPCCCSA-N,27476,CN1C=NC2=C(C1=N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O,282.1176,[M+H],1,164.9,0.208,0.0013,164.9,2,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,NA,4,8
1-Methyladenosine,C11H15N5O4,15763-06-1,CAS_RN:15763-06-1,GFYLSDSUCHVORB-IOSLPCCCSA-N,GFYLSDSUCHVORB-IOSLPCCCSA-N,27476,CN1C=NC2=C(C1=N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O,304.099,[M+Na],1,171.1,0.777,0.0045,171.1,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,NA,4,8
1-Methylguanosine,C11H15N5O5,2140-65-0,CAS_RN:2140-65-0,UTAIYTHAJQNQDW-KQYNXXCUSA-N,UTAIYTHAJQNQDW-KQYNXXCUSA-N,96373,CN1C(=O)C2=C(N=C1N)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O,296.0995,[M-H],-1,166.4,0.153,9.00E-04,166.4,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleosides,NA,3,7
1-Methylguanosine,C11H15N5O5,2140-65-0,CAS_RN:2140-65-0,UTAIYTHAJQNQDW-KQYNXXCUSA-N,UTAIYTHAJQNQDW-KQYNXXCUSA-N,96373,CN1C(=O)C2=C(N=C1N)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O,298.1151,[M+H],1,167.7,0.739,0.0044,167.7,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleosides,NA,3,7
1-Methylguanosine,C11H15N5O5,2140-65-0,CAS_RN:2140-65-0,UTAIYTHAJQNQDW-KQYNXXCUSA-N,UTAIYTHAJQNQDW-KQYNXXCUSA-N,96373,CN1C(=O)C2=C(N=C1N)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O,320.0971,[M+Na],1,179.7,0.792,0.0044,179.7,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleosides,NA,3,7
1-Methylhistamine Dihydrochloride,C6H11N3,6481-48-7,CAS_RN:6481-48-7,FQLGGDUOFSWKMS-UHFFFAOYSA-N,FHQDWPCFSJMNCT-UHFFFAOYSA-N,3614,CN1C=C(N=C1)CCN,126.1031,[M+H],1,121.8,0.352,0.0029,121.8,1,Organic compounds,Organic nitrogen compounds,Organonitrogen compounds,Amines,3,7
1-Methylnaphthalene,C11H10,90-12-0,CAS_RN:90-12-0,QPUYECUOLPXSFR-UHFFFAOYSA-N,QPUYECUOLPXSFR-UHFFFAOYSA-N,7002,CC1=CC=CC2=CC=CC=C12,142.0782,[M*],1,122.1,0.541,0.0044,122.1,1,Organic compounds,Benzenoids,Naphthalenes,NA,3,7
1-Methylnaphthalene,C11H10,90-12-0,CAS_RN:90-12-0,QPUYECUOLPXSFR-UHFFFAOYSA-N,QPUYECUOLPXSFR-UHFFFAOYSA-N,7002,CC1=CC=CC2=CC=CC=C12,143.0861,[M+H],1,123.7,0.546,0.0044,123.7,1,Organic compounds,Benzenoids,Naphthalenes,NA,3,7
1-Methylnicotinamide,C7H9N2O,1005-24-9,CAS_RN:1005-24-9,BWVDQVQUNNBTLK-UHFFFAOYSA-N,LDHMAVIPBRSVRG-UHFFFAOYSA-O,457,C[N+]1=CC=CC(=C1)C(=O)N,137.0712,[M*],1,126.1,0.163,0.0013,126.1,1,Organic compounds,Organoheterocyclic compounds,Pyridines and derivatives,Pyridinecarboxylic acids and derivatives,4,8
1-Palmitoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine,C39H76NO8P,26662-94-2,CAS_RN:26662-94-2,FHQVHHIBKUMWTI-OTMQOFQLSA-N,FHQVHHIBKUMWTI-OTMQOFQLSA-N,5283496,CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCCCCCC,716.523,[M-H],-1,267.5,0.455,0.0017,267.5,1,Organic compounds,Lipids and lipid-like molecules,Glycerophospholipids,Glycerophosphoethanolamines,3,3
1-Stearoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine,C41H80NO8P,6418-95-7,CAS_RN:6418-95-7,GKFNHDBVWFEZCJ-UHFFFAOYSA-N,GKFNHDBVWFEZCJ-UHFFFAOYSA-N,2282158,CC1=CC2=C(C=C1)OC(=N2)C3=CC(=CC=C3)NC(=O)C4=C(C(=CC=C4)Cl)Cl,744.5543,[M-H],-1,273.5,0.902,0.0033,273.5,1,Organic compounds,Lipids and lipid-like molecules,Glycerophospholipids,Glycerophosphoethanolamines,3,3
"1,2-Diacyl-sn-glycero-3-phosphocholine",C10H18NO8P,8002-43-5,CAS_RN:8002-43-5,CITHEXJVPOWHKC-UHFFFAOYSA-N,CITHEXJVPOWHKC-UHFFFAOYSA-O,26198,CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,312.0848,[M+H],1,188.4,0.151,8.00E-04,188.4,1,Organic compounds,Lipids and lipid-like molecules,Glycerophospholipids,Glycerophosphocholines,3,7
"1,2-Diacyl-sn-glycero-3-phosphocholine",C10H18NO8P,8002-43-5,CAS_RN:8002-43-5,CITHEXJVPOWHKC-UHFFFAOYSA-N,CITHEXJVPOWHKC-UHFFFAOYSA-O,26198,CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,334.0668,[M+Na],1,188,0.199,0.0011,188,1,Organic compounds,Lipids and lipid-like molecules,Glycerophospholipids,Glycerophosphocholines,3,7
"1,2-Diarachidonoyl-sn-glycero-3-phosphoethanolamine",C45H74NO8P,5634-86-6,CAS_RN:5634-86-6,JTERLNYVBOZRHI-RIIGGKATSA-N,JTERLNYVBOZRHI-RIIGGKATSA-N,6441301,CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC,786.5074,[M-H],-1,277.3,0.666,0.0024,277.3,1,Organic compounds,Lipids and lipid-like molecules,Glycerophospholipids,Glycerophosphoethanolamines,3,3
"1,2-Diarachidoyl-sn-glycero-3-phosphocholine",C48H96NO8P,61596-53-0,CAS_RN:61596-53-0,YKIOPDIXYAUOFN-YACUFSJGSA-N,YKIOPDIXYAUOFN-YACUFSJGSA-O,5313597,CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC,904.7006,[M+CF3COO],-1,310.3,2.855,0.0092,310.3,1,Organic compounds,Lipids and lipid-like molecules,Glycerophospholipids,Glycerophosphocholines,3,3
"1,2-Dibehenoyl-sn-glycero-3-phosphocholine",C52H104NO8P,37070-48-7,CAS_RN:37070-48-7,HRTBOPUWPUXROO-UHFFFAOYSA-N,HRTBOPUWPUXROO-UHFFFAOYSA-O,154392,CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC,960.7632,[M+CF3COO],-1,320.5,1.218,0.0038,320.5,1,Organic compounds,Lipids and lipid-like molecules,Glycerophospholipids,Glycerophosphocholines,3,3
"1,2-Didecanoyl-sn-glycero-3-phosphocholine",C28H56NO8P,3436-44-0,CAS_RN:3436-44-0,FMSREUKSXAZODB-UHFFFAOYSA-N,FMSREUKSXAZODB-UHFFFAOYSA-N,288439,C1=CC=C(C=C1)C2=C(N=NC(=N2)Cl)C3=CC=CC=C3,624.3876,[M+CF3COO],-1,256.4,0.231,9.00E-04,256.4,1,Organic compounds,Lipids and lipid-like molecules,Glycerophospholipids,Glycerophosphocholines,3,3
"1,2-Didecanoyl-sn-glycero-3-phosphocholine",C28H56NO8P,3436-44-0,CAS_RN:3436-44-0,FMSREUKSXAZODB-UHFFFAOYSA-N,FMSREUKSXAZODB-UHFFFAOYSA-N,288439,C1=CC=C(C=C1)C2=C(N=NC(=N2)Cl)C3=CC=CC=C3,566.3822,[M+H],1,247.4,0.125,5.00E-04,247.4,1,Organic compounds,Lipids and lipid-like molecules,Glycerophospholipids,Glycerophosphocholines,5,"3, 8"
"1,2-Didecanoyl-sn-glycero-3-phosphocholine",C28H56NO8P,3436-44-0,CAS_RN:3436-44-0,FMSREUKSXAZODB-UHFFFAOYSA-N,FMSREUKSXAZODB-UHFFFAOYSA-N,288439,C1=CC=C(C=C1)C2=C(N=NC(=N2)Cl)C3=CC=CC=C3,588.3641,[M+Na],1,252.3,0.121,5.00E-04,252.3,1,Organic compounds,Lipids and lipid-like molecules,Glycerophospholipids,Glycerophosphocholines,5,"3, 8"
"1,2-Didecanoyl-sn-glycero-3-phosphoethanolamine",C25H50NO8P,253685-27-7,CAS_RN:253685-27-7,KKOSJVWUOHEQKA-HSZRJFAPSA-N,KKOSJVWUOHEQKA-HSZRJFAPSA-N,9546803,CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC,522.3196,[M-H],-1,225.9,0.497,0.0022,225.9,1,Organic compounds,Lipids and lipid-like molecules,Glycerophospholipids,Glycerophosphoethanolamines,3,3
"1,2-Diheptadecanoyl-sn-glycero-3-phosphoethanolamine",C39H78NO8P,140219-78-9,CAS_RN:140219-78-9,YSFFAUPDXKTJMR-DIPNUNPCSA-N,YSFFAUPDXKTJMR-DIPNUNPCSA-N,46891875,CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCC,718.5387,[M-H],-1,268.6,0.564,0.0021,268.6,1,Organic compounds,Lipids and lipid-like molecules,Glycerophospholipids,Glycerophosphoethanolamines,3,3
"1,2-Dihexanoyl-sn-glycero-3-phosphocholine",C20H40NO8P,34506-67-7,CAS_RN:34506-67-7,DVZARZBAWHITHR-UHFFFAOYSA-N,DVZARZBAWHITHR-UHFFFAOYSA-O,124161,CCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC,512.2624,[M+CF3COO],-1,233.8,1.566,0.0067,233.8,1,Organic compounds,Lipids and lipid-like molecules,Glycerophospholipids,Glycerophosphocholines,3,3
"1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine",C17H34NO8P,96893-06-0,CAS_RN:96893-06-0,PELYUHWUVHDSSU-OAHLLOKOSA-N,PELYUHWUVHDSSU-OAHLLOKOSA-N,9546806,CCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC,410.1944,[M-H],-1,201.8,0.464,0.0023,201.8,1,Organic compounds,Lipids and lipid-like molecules,Glycerophospholipids,Glycerophosphoethanolamines,3,3
"1,2-Dilauroyl-sn-glycero-3-phosphocholine",C32H64NO8P,18194-25-7,CAS_RN:18194-25-7,IJFVSSZAOYLHEE-SSEXGKCCSA-N,IJFVSSZAOYLHEE-SSEXGKCCSA-O,445355,CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC,680.4502,[M+CF3COO],-1,267.1,0.881,0.0033,267.1,1,Organic compounds,Lipids and lipid-like molecules,Glycerophospholipids,Glycerophosphocholines,3,3
"1,2-Dilauroyl-sn-glycero-3-phosphoethanolamine",C29H58NO8P,59752-57-7,CAS_RN:59752-57-7,ZLGYVWRJIZPQMM-HHHXNRCGSA-N,ZLGYVWRJIZPQMM-HHHXNRCGSA-N,9546801,CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC,578.3822,[M-H],-1,238.5,0.739,0.0031,238.5,1,Organic compounds,Lipids and lipid-like molecules,Glycerophospholipids,Glycerophosphoethanolamines,3,3
"1,2-Dimethylnaphthalene",C12H12,571-58-4,CAS_RN:571-58-4,APQSQLNWAIULLK-UHFFFAOYSA-N,APQSQLNWAIULLK-UHFFFAOYSA-N,11304,CC1=CC=C(C2=CC=CC=C12)C,156.0939,[M*],1,126.9,0.581,0.0046,126.9,1,Organic compounds,Benzenoids,Naphthalenes,NA,3,7
"1,2-Dimethylnaphthalene",C12H12,571-58-4,CAS_RN:571-58-4,APQSQLNWAIULLK-UHFFFAOYSA-N,APQSQLNWAIULLK-UHFFFAOYSA-N,11304,CC1=CC=C(C2=CC=CC=C12)C,157.1017,[M+H],1,129.4,0.904,0.007,129.4,1,Organic compounds,Benzenoids,Naphthalenes,NA,3,7
"1,2-Dimyristoyl-sn-glycero-3-phosphocholine",C36H72NO8P,18194-24-6,CAS_RN:18194-24-6,CITHEXJVPOWHKC-UUWRZZSWSA-N,CITHEXJVPOWHKC-UUWRZZSWSA-O,5313082,CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,736.5128,[M+CF3COO],-1,278.5,1.95,0.007,278.5,1,Organic compounds,Lipids and lipid-like molecules,Glycerophospholipids,Glycerophosphocholines,3,3
"1,2-Dimyristoyl-sn-glycero-3-phosphoethanolamine",C33H66NO8P,998-07-2,CAS_RN:998-07-2,NEZDNQCXEZDCBI-WJOKGBTCSA-N,NEZDNQCXEZDCBI-WJOKGBTCSA-N,9852308,CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC,634.4448,[M-H],-1,250.8,0.376,0.0015,250.8,1,Organic compounds,Lipids and lipid-like molecules,Glycerophospholipids,Glycerophosphoethanolamines,3,3
"1,2-Dioctanoyl-sn-glycero-3-phosphocholine",C24H48NO8P,19191-91-4,CAS_RN:19191-91-4,YHIXRNNWDBPKPW-JOCHJYFZSA-N,YHIXRNNWDBPKPW-JOCHJYFZSA-O,5313816,CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC,568.325,[M+CF3COO],-1,245.4,2.16,0.0088,245.4,1,Organic compounds,Lipids and lipid-like molecules,Glycerophospholipids,Glycerophosphocholines,3,3
"1,2-Dioctanoyl-sn-glycero-3-phosphoethanolamine",C21H42NO8P,96760-44-0,CAS_RN:96760-44-0,UNACBKDVIYEXSL-LJQANCHMSA-N,UNACBKDVIYEXSL-LJQANCHMSA-N,9546804,CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC,466.257,[M-H],-1,213.4,0.363,0.0017,213.4,1,Organic compounds,Lipids and lipid-like molecules,Glycerophospholipids,Glycerophosphoethanolamines,3,3
"1,2-Dioleoyl-sn-glycero-3-phosphoethanolamine",C41H78NO8P,2004-01-5,CAS_RN:2004-01-5,MWRBNPKJOOWZPW-NYVOMTAGSA-N,MWRBNPKJOOWZPW-NYVOMTAGSA-N,9546757,CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCCCCCC,742.5387,[M-H],-1,272.3,0.517,0.0019,272.3,1,Organic compounds,Lipids and lipid-like molecules,Glycerophospholipids,Glycerophosphoethanolamines,3,3
"1,2-Dipalmitoleoyl-sn-glycero-3-phosphoethanolamine",C37H70NO8P,61599-2-3,CAS_RN:61599-2-3,PGPMCWZMPPZJML-NAFNZUQFSA-N,PGPMCWZMPPZJML-NAFNZUQFSA-N,9546809,CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCCCC,686.4761,[M-H],-1,289.5,0.318,0.0011,289.5,1,Organic compounds,Lipids and lipid-like molecules,Glycerophospholipids,Glycerophosphoethanolamines,3,3
"1,2-Dipalmitoyl-sn-glycero-3-phosphocholine",C40H80NO8P,63-89-8,CAS_RN:63-89-8,KILNVBDSWZSGLL-KXQOOQHDSA-N,KILNVBDSWZSGLL-KXQOOQHDSA-O,160339,CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,792.5754,[M+CF3COO],-1,289.5,0.318,0.0011,289.5,1,Organic compounds,Lipids and lipid-like molecules,Glycerophospholipids,Glycerophosphocholines,3,3
"1,2-Dipalmitoyl-sn-glycero-3-phosphoethanolamine",C37H74NO8P,923-61-5,CAS_RN:923-61-5,SLKDGVPOSSLUAI-PGUFJCEWSA-N,SLKDGVPOSSLUAI-PGUFJCEWSA-N,445468,CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC,690.5074,[M-H],-1,262.5,0.577,0.0022,262.5,1,Organic compounds,Lipids and lipid-like molecules,Glycerophospholipids,Glycerophosphoethanolamines,3,3
"1,2-Dipentadecanoyl-sn-glycero-3-phosphoethanolamine",C35H70NO8P,109032-52-2,CAS_RN:109032-52-2,SKVKIGSFTGVBOX-MGBGTMOVSA-N,SKVKIGSFTGVBOX-MGBGTMOVSA-N,9546807,CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCC,662.4761,[M-H],-1,256.3,0.615,0.0024,256.3,1,Organic compounds,Lipids and lipid-like molecules,Glycerophospholipids,Glycerophosphoethanolamines,3,3
"1,2-Distearoyl-sn-glycero-3-phosphocholine",C44H88NO8P,816-94-4,CAS_RN:816-94-4,NRJAVPSFFCBXDT-HUESYALOSA-N,NRJAVPSFFCBXDT-HUESYALOSA-O,94191,CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC,848.638,[M+CF3COO],-1,299.2,2.124,0.0071,299.2,1,Organic compounds,Lipids and lipid-like molecules,Glycerophospholipids,Glycerophosphocholines,3,3
"1,2-Distearoyl-sn-glycero-3-phosphoethanolamine",C41H82NO8P,1069-79-0,CAS_RN:1069-79-0,LVNGJLRDBYCPGB-LDLOPFEMSA-N,LVNGJLRDBYCPGB-LDLOPFEMSA-N,447078,CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC,746.5699,[M-H],-1,274.6,0.33,0.0012,274.6,1,Organic compounds,Lipids and lipid-like molecules,Glycerophospholipids,Glycerophosphoethanolamines,3,3
"1,2-Phenylenediamine",C6H8N2,95-54-5,CAS_RN:95-54-5,GEYOCULIXLDCMW-UHFFFAOYSA-N,GEYOCULIXLDCMW-UHFFFAOYSA-N,7243,C1=CC=C(C(=C1)N)N,109.0766,[M+H],1,129.1,0.849,0.0066,129.1,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Aniline and substituted derivates,3,7
"1,5-Dihydroxynaphthalene",C10H8O2,83-56-7,CAS_RN:83-56-7,BOKGTLAJQHTOKE-UHFFFAOYSA-N,BOKGTLAJQHTOKE-UHFFFAOYSA-N,6749,C1=CC2=C(C=CC=C2O)C(=C1)O,159.0446,[M-H],-1,133.2,0.46,0.0035,133.2,1,Organic compounds,Benzenoids,Naphthalenes,Naphthols and derivatives,3,7
"1,6-Dimethylnaphthalene",C12H12,581-42-0,CAS_RN:581-42-0,YGYNBBAUIYTWBF-UHFFFAOYSA-N,YGYNBBAUIYTWBF-UHFFFAOYSA-N,11387,CC1=CC2=C(C=C1)C=C(C=C2)C,156.0939,[M*],1,126.3,0.475,0.0038,126.3,1,Organic compounds,Benzenoids,Naphthalenes,NA,3,7
"1,6-Dimethylnaphthalene",C12H12,581-42-0,CAS_RN:581-42-0,YGYNBBAUIYTWBF-UHFFFAOYSA-N,YGYNBBAUIYTWBF-UHFFFAOYSA-N,11387,CC1=CC2=C(C=C1)C=C(C=C2)C,157.1017,[M+H],1,128.6,0.651,0.0051,128.6,1,Organic compounds,Benzenoids,Naphthalenes,NA,3,7
10-Hydroxydecanoate,C10H20O3,1679-53-4,CAS_RN:1679-53-4,YJCJVMMDTBEITC-UHFFFAOYSA-N,YJCJVMMDTBEITC-UHFFFAOYSA-N,74300,C(CCCCC(=O)O)CCCCO,187.1359,[M-H],-1,144.5,0.395,0.0027,144.5,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,4,8
10-Hydroxydecanoate,C10H20O3,1679-53-4,CAS_RN:1679-53-4,YJCJVMMDTBEITC-UHFFFAOYSA-N,YJCJVMMDTBEITC-UHFFFAOYSA-N,74300,C(CCCCC(=O)O)CCCCO,211.132,[M+Na],1,151.2,0.386,0.0026,151.2,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,4,8
11-beta-Prostaglandin F2alpha,C20H34O5,38432-87-0,CAS_RN:38432-87-0,PXGPLTODNUVGFL-ZWAKLXPCSA-N,PXGPLTODNUVGFL-ZWAKLXPCSA-N,5280886,CCCCC[C@@H](/C=C/[C@H]1[C@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O)O)O,353.2328,[M-H],-1,193.5,0.115,6.00E-04,193.5,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Diphenylethers,3,7
11-beta-Prostaglandin F2alpha,C20H34O5,38432-87-0,CAS_RN:38432-87-0,PXGPLTODNUVGFL-ZWAKLXPCSA-N,PXGPLTODNUVGFL-ZWAKLXPCSA-N,5280886,CCCCC[C@@H](/C=C/[C@H]1[C@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O)O)O,377.2304,[M+Na],1,198.9,0.489,0.0025,198.9,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Diphenylethers,3,7
11(12)-EET,C20H32O3,81276-02-0,CAS_RN:81276-02-0,DXOYQVHGIODESM-ATELOPIESA-N,DXOYQVHGIODESM-ATELOPIESA-N,5353269,CCCCC/C=C/CC1C(O1)C/C=C/C/C=C/CCCC(=O)O,319.2235,[M-H],-1,184.4,0.359,0.0019,184.4,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Eicosanoids,3,7
11(12)-EET,C20H32O3,81276-02-0,CAS_RN:81276-02-0,DXOYQVHGIODESM-ATELOPIESA-N,DXOYQVHGIODESM-ATELOPIESA-N,5353269,CCCCC/C=C/CC1C(O1)C/C=C/C/C=C/CCCC(=O)O,343.2211,[M+Na],1,186.7,0.321,0.0017,186.7,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Eicosanoids,3,7
12-Hydroxybenzo(a)pyrene,C20H12O,56892-33-2,CAS_RN:56892-33-2,XWSLTTWKRKWHAT-UHFFFAOYSA-N,XWSLTTWKRKWHAT-UHFFFAOYSA-N,42030,C1=CC=C2C(=C1)C=C3C=CC4=C5C3=C2C=C(C5=CC=C4)O,267.081,[M-H],-1,162.5,0.1,6.00E-04,162.5,1,Organic compounds,Benzenoids,Pyrenes,Benzopyrenes,3,7
12(R)-HETE,C20H32O3,82337-46-0,CAS_RN:82337-46-0,ZNHVWPKMFKADKW-ZYBDYUKJSA-N,ZNHVWPKMFKADKW-ZYBDYUKJSA-N,5283156,CCCCC/C=C\C[C@H](/C=C/C=C\C/C=C\CCCC(=O)O)O,319.2235,[M-H],-1,183.5,0.173,9.00E-04,183.5,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Eicosanoids,3,7
12(R)-HETE,C20H32O3,82337-46-0,CAS_RN:82337-46-0,ZNHVWPKMFKADKW-ZYBDYUKJSA-N,ZNHVWPKMFKADKW-ZYBDYUKJSA-N,5283156,CCCCC/C=C\C[C@H](/C=C/C=C\C/C=C\CCCC(=O)O)O,343.2211,[M+Na],1,193.2,0.535,0.0028,193.2,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Eicosanoids,3,7
12(S)-HETE,C20H32O3,54397-83-0,CAS_RN:54397-83-0,ZNHVWPKMFKADKW-LQWMCKPYSA-N,ZNHVWPKMFKADKW-LQWMCKPYSA-N,5283155,CCCCC/C=C\C[C@@H](/C=C/C=C\C/C=C\CCCC(=O)O)O,319.2235,[M-H],-1,184.2,1.052,0.0057,184.2,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Eicosanoids,3,7
12(S)-HETE,C20H32O3,54397-83-0,CAS_RN:54397-83-0,ZNHVWPKMFKADKW-LQWMCKPYSA-N,ZNHVWPKMFKADKW-LQWMCKPYSA-N,5283155,CCCCC/C=C\C[C@@H](/C=C/C=C\C/C=C\CCCC(=O)O)O,343.2211,[M+Na],1,192.1,0.555,0.0029,192.1,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Eicosanoids,3,7
13-HODE,C18H32O3,73804-64-5,CAS_RN:73804-64-5,HNICUWMFWZBIFP-KDFHGORWSA-N,HNICUWMFWZBIFP-KDFHGORWSA-N,5282948,CCCCCC(/C=C/C=C/CCCCCCCC(=O)O)O,295.2273,[M-H],-1,182.5,0.947,0.0052,182.5,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Lineolic acids and derivatives,3,7
13-HODE,C18H32O3,73804-64-5,CAS_RN:73804-64-5,HNICUWMFWZBIFP-KDFHGORWSA-N,HNICUWMFWZBIFP-KDFHGORWSA-N,5282948,CCCCCC(/C=C/C=C/CCCCCCCC(=O)O)O,319.2249,[M+Na],1,190.6,0.782,0.0041,190.6,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Lineolic acids and derivatives,3,7
13-OxoODE,C18H30O3,54739-30-9,CAS_RN:54739-30-9,JHXAZBBVQSRKJR-BSZOFBHHSA-N,JHXAZBBVQSRKJR-BSZOFBHHSA-N,6446027,CCCCCC(=O)/C=C/C=C\CCCCCCCC(=O)O,293.2117,[M-H],-1,179.8,0.23,0.0013,179.8,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Lineolic acids and derivatives,3,7
13-OxoODE,C18H30O3,54739-30-9,CAS_RN:54739-30-9,JHXAZBBVQSRKJR-BSZOFBHHSA-N,JHXAZBBVQSRKJR-BSZOFBHHSA-N,6446027,CCCCCC(=O)/C=C/C=C\CCCCCCCC(=O)O,295.2273,[M+H],1,178,0.527,0.003,178,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Lineolic acids and derivatives,3,7
13-OxoODE,C18H30O3,54739-30-9,CAS_RN:54739-30-9,JHXAZBBVQSRKJR-BSZOFBHHSA-N,JHXAZBBVQSRKJR-BSZOFBHHSA-N,6446027,CCCCCC(=O)/C=C/C=C\CCCCCCCC(=O)O,317.2093,[M+Na],1,192.1,1.009,0.0053,192.1,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Lineolic acids and derivatives,3,7
14(15)-EET,C20H32O3,81276-03-1,CAS_RN:81276-03-1,JBSCUHKPLGKXKH-ILYOTBPNSA-N,JBSCUHKPLGKXKH-ILYOTBPNSA-N,5283205,CCCCCC1C(O1)C/C=C\C/C=C\C/C=C\CCCC(=O)O,319.2235,[M-H],-1,187,0.173,9.00E-04,187,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,3,7
14(15)-EET,C20H32O3,81276-03-1,CAS_RN:81276-03-1,JBSCUHKPLGKXKH-ILYOTBPNSA-N,JBSCUHKPLGKXKH-ILYOTBPNSA-N,5283205,CCCCCC1C(O1)C/C=C\C/C=C\C/C=C\CCCC(=O)O,321.2391,[M+H],1,181.3,0.734,0.0041,181.3,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,3,7
14(15)-EET,C20H32O3,81276-03-1,CAS_RN:81276-03-1,JBSCUHKPLGKXKH-ILYOTBPNSA-N,JBSCUHKPLGKXKH-ILYOTBPNSA-N,5283205,CCCCCC1C(O1)C/C=C\C/C=C\C/C=C\CCCC(=O)O,343.2211,[M+Na],1,185.9,0.744,0.004,185.9,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,3,7
15(R)-Prostaglandin F2alpha,C20H34O5,37658-84-7,CAS_RN:37658-84-7,PXGPLTODNUVGFL-CKXCCYAOSA-N,PXGPLTODNUVGFL-CKXCCYAOSA-N,5283046,CCCCC[C@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O)O)O,353.2328,[M-H],-1,192.7,0.115,6.00E-04,192.7,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Eicosanoids,3,7
15(R)-Prostaglandin F2alpha,C20H34O5,37658-84-7,CAS_RN:37658-84-7,PXGPLTODNUVGFL-CKXCCYAOSA-N,PXGPLTODNUVGFL-CKXCCYAOSA-N,5283046,CCCCC[C@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O)O)O,377.2304,[M+Na],1,204.4,0.54,0.0026,204.4,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Eicosanoids,3,7
16:0 Lyso PC,C24H50NO7P,17364-16-8,CAS_RN:17364-16-8,ASWBNKHCZGQVJV-HSZRJFAPSA-N,ASWBNKHCZGQVJV-HSZRJFAPSA-O,460603,CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)O,496.3403,[M+H],1,231.4,0.911,0.0039,231.4,1,Organic compounds,Lipids and lipid-like molecules,Glycerophospholipids,Glycerophosphocholines,3,7
16:0 Lyso PC,C24H50NO7P,17364-16-8,CAS_RN:17364-16-8,ASWBNKHCZGQVJV-HSZRJFAPSA-N,ASWBNKHCZGQVJV-HSZRJFAPSA-O,460603,CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)O,518.3222,[M+Na],1,234.3,0.976,0.0042,234.3,1,Organic compounds,Lipids and lipid-like molecules,Glycerophospholipids,Glycerophosphocholines,3,7
17-alpha-Hydroxyprogesterone,C21H30O3,68-96-2,CAS_RN:68-96-2,DBPWSSGDRRHUNT-CEGNMAFCSA-N,DBPWSSGDRRHUNT-CEGNMAFCSA-N,6238,CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O,329.2117,[M-H],-1,187,1.288,0.0069,187,1,Organic compounds,Lipids and lipid-like molecules,Steroids and steroid derivatives,Pregnane steroids,3,7
17-alpha-Hydroxyprogesterone,C21H30O3,68-96-2,CAS_RN:68-96-2,DBPWSSGDRRHUNT-CEGNMAFCSA-N,DBPWSSGDRRHUNT-CEGNMAFCSA-N,6238,CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O,331.2273,[M+H],1,186.4,0.907,0.0049,186.4,1,Organic compounds,Lipids and lipid-like molecules,Steroids and steroid derivatives,Pregnane steroids,3,7
17-alpha-Hydroxyprogesterone,C21H30O3,68-96-2,CAS_RN:68-96-2,DBPWSSGDRRHUNT-CEGNMAFCSA-N,DBPWSSGDRRHUNT-CEGNMAFCSA-N,6238,CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O,353.2093,[M+Na],1,208.9,1.647,0.0079,208.9,1,Organic compounds,Lipids and lipid-like molecules,Steroids and steroid derivatives,Pregnane steroids,3,7
17alpha-Hydroxypregnenolone,C21H32O3,387-79-1,CAS_RN:387-79-1,JERGUCIJOXJXHF-BZXJGPHVSA-N,JERGUCIJOXJXHF-BZXJGPHVSA-N,440573,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,333.243,[M+H],1,189.2,0.866,0.0046,189.2,1,Organic compounds,Lipids and lipid-like molecules,Steroids and steroid derivatives,Pregnane steroids,3,7
17alpha-Hydroxypregnenolone,C21H32O3,387-79-1,CAS_RN:387-79-1,JERGUCIJOXJXHF-BZXJGPHVSA-N,JERGUCIJOXJXHF-BZXJGPHVSA-N,440573,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,355.2249,[M+Na],1,209.2,1.499,0.0072,209.2,1,Organic compounds,Lipids and lipid-like molecules,Steroids and steroid derivatives,Pregnane steroids,3,7
18:0 Lyso PC,C26H54NO7P,19420-57-6,CAS_RN:19420-57-6,IHNKQIMGVNPMTC-UHFFFAOYSA-N,IHNKQIMGVNPMTC-UHFFFAOYSA-O,86557,CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O,524.3716,[M+H],1,238.8,0.898,0.0038,238.8,1,Organic compounds,Lipids and lipid-like molecules,Glycerophospholipids,Glycerophosphocholines,3,7
18:0 Lyso PC,C26H54NO7P,19420-57-6,CAS_RN:19420-57-6,IHNKQIMGVNPMTC-UHFFFAOYSA-N,IHNKQIMGVNPMTC-UHFFFAOYSA-O,86557,CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O,546.3535,[M+Na],1,241.5,0.85,0.0035,241.5,1,Organic compounds,Lipids and lipid-like molecules,Glycerophospholipids,Glycerophosphocholines,3,7
2-(beta-Glucosyl)glycerol ,C9H18O8,10588-30-4,CAS_RN:10588-30-4,AQTKXCPRNZDOJU-WUSGRAFWSA-N,AQTKXCPRNZDOJU-WUSGRAFWSA-N,70640512,C(C1[C@H]([C@@H](C([C@@H](O1)OC(CO)CO)O)O)O)O,253.0923,[M-H],-1,156.7,0.058,4.00E-04,156.7,1,Organic compounds,Lipids and lipid-like molecules,Glycerolipids,Glycosylglycerols,3,7
2-(beta-Glucosyl)glycerol ,C9H18O8,10588-30-4,CAS_RN:10588-30-4,AQTKXCPRNZDOJU-WUSGRAFWSA-N,AQTKXCPRNZDOJU-WUSGRAFWSA-N,70640512,C(C1[C@H]([C@@H](C([C@@H](O1)OC(CO)CO)O)O)O)O,277.0899,[M+Na],1,159.3,0.397,0.0025,159.3,1,Organic compounds,Lipids and lipid-like molecules,Glycerolipids,Glycosylglycerols,3,7
2-18:0 Lyso PC,C26H54NO7P,27098-24-4,CAS_RN:27098-24-4,FORFDCPQKJHEBF-VPUSDGANSA-N,FORFDCPQKJHEBF-VPUSDGANSA-O,5313355,CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC,524.3716,[M+H],1,240.7,0.731,0.003,240.7,1,Organic compounds,Lipids and lipid-like molecules,Glycerophospholipids,Glycerophosphocholines,3,7
2-18:0 Lyso PC,C26H54NO7P,27098-24-4,CAS_RN:27098-24-4,FORFDCPQKJHEBF-VPUSDGANSA-N,FORFDCPQKJHEBF-VPUSDGANSA-O,5313355,CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC,546.3535,[M+Na],1,242.2,0.702,0.0029,242.2,1,Organic compounds,Lipids and lipid-like molecules,Glycerophospholipids,Glycerophosphocholines,3,7
2-Acetamindo-2-deoxy-beta-D-glycosylamine,C8H16N2O5,4229-38-3,CAS_RN:4229-38-3,MCGXOCXFFNKASF-FMDGEEDCSA-N,MCGXOCXFFNKASF-FMDGEEDCSA-N,439454,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1N)CO)O)O,219.0988,[M-H],-1,155.3,0.163,0.0011,155.3,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
2-Acetamindo-2-deoxy-beta-D-glycosylamine,C8H16N2O5,4229-38-3,CAS_RN:4229-38-3,MCGXOCXFFNKASF-FMDGEEDCSA-N,MCGXOCXFFNKASF-FMDGEEDCSA-N,439454,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1N)CO)O)O,243.0965,[M+Na],1,149.6,0.794,0.0053,149.6,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
2-Acetamindo-2-deoxy-beta-D-glycosylamine,C8H16N2O5,4229-38-3,CAS_RN:4229-38-3,MCGXOCXFFNKASF-FMDGEEDCSA-N,MCGXOCXFFNKASF-FMDGEEDCSA-N,439454,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1N)CO)O)O,243.0965,[M+Na],1,157.9,0.096,6.00E-04,157.9,2,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
2-alpha-Mannobiose,C12H22O11,15548-39-7,CAS_RN:15548-39-7,HIWPGCMGAMJNRG-VXSGSMIHSA-N,HIWPGCMGAMJNRG-VXSGSMIHSA-N,11099946,C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@H]([C@@H]([C@H](OC2O)CO)O)O)O)O)O)O,365.106,[M+Na],1,173.7,1.556,0.009,173.7,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,3,7
2-Amino-2-methylpropanoate,C4H9NO2,62-57-7,CAS_RN:62-57-7,FUOOLUPWFVMBKG-UHFFFAOYSA-N,FUOOLUPWFVMBKG-UHFFFAOYSA-N,6119,CC(C)(C(=O)O)N,102.0555,[M-H],-1,129,0.32,0.0025,129,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",3,7
2-Aminoisobutyrate,C4H9NO2,62-57-7,CAS_RN:62-57-7,FUOOLUPWFVMBKG-UHFFFAOYSA-N,FUOOLUPWFVMBKG-UHFFFAOYSA-N,6119,CC(C)(C(=O)O)N,104.0713,[M+H],1,123.9,0.189,0.0015,123.9,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
2-Aminophenol,C6H7NO,95-55-6,CAS_RN:95-55-6,CDAWCLOXVUBKRW-UHFFFAOYSA-N,CDAWCLOXVUBKRW-UHFFFAOYSA-N,5801,C1=CC=C(C(=C1)N)O,108.0461,[M-H],-1,118.3,0.707,0.006,118.3,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Aniline and substituted anilines,4,8
2-Aminophenol,C6H7NO,95-55-6,CAS_RN:95-55-6,CDAWCLOXVUBKRW-UHFFFAOYSA-N,CDAWCLOXVUBKRW-UHFFFAOYSA-N,5801,C1=CC=C(C(=C1)N)O,110.0598,[M+H],1,118.3,0.171,0.0014,118.3,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Aniline and substituted anilines,4,8
2-Aminophenol,C6H7NO,95-55-6,CAS_RN:95-55-6,CDAWCLOXVUBKRW-UHFFFAOYSA-N,CDAWCLOXVUBKRW-UHFFFAOYSA-N,5801,C1=CC=C(C(=C1)N)O,110.0598,[M+H],1,125.1,0.744,0.0059,125.1,2,Organic compounds,Benzenoids,Benzene and substituted derivatives,Aniline and substituted anilines,4,8
2-Deoxy-D-glucose,C6H12O5,154-17-6,CAS_RN:154-17-6,PMMURAAUARKVCB-CERMHHMHSA-N,PMMURAAUARKVCB-CERMHHMHSA-N,439268,C1[C@H]([C@@H]([C@H](OC1O)CO)O)O,187.0559,[M+Na],1,136.8,0.183,0.0013,136.8,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty alcohols,4,8
2-Deoxyadenosine-5-monophosphate,C10H14N5O6P,653-63-4,CAS_RN:653-63-4,KHWCHTKSEGGWEX-RRKCRQDMSA-N,KHWCHTKSEGGWEX-RRKCRQDMSA-N,12599,C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)O,352.0448,[M-2H+Na],-1,170,0.472,0.0028,170,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Purine deoxyribonucleotides,4,8
2-Deoxyadenosine-5-monophosphate,C10H14N5O6P,653-63-4,CAS_RN:653-63-4,KHWCHTKSEGGWEX-RRKCRQDMSA-N,KHWCHTKSEGGWEX-RRKCRQDMSA-N,12599,C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)O,330.0603,[M-H],-1,168.8,4.852,0.0287,168.8,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Purine deoxyribonucleotides,7,"7, 8"
2-Deoxyadenosine-5-monophosphate,C10H14N5O6P,653-63-4,CAS_RN:653-63-4,KHWCHTKSEGGWEX-RRKCRQDMSA-N,KHWCHTKSEGGWEX-RRKCRQDMSA-N,12599,C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)O,332.076,[M+H],1,168.6,0.642,0.0038,168.6,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleosides,Purine deoxyribonucleotides,7,"7, 8"
2-Deoxyadenosine-5-monophosphate,C10H14N5O6P,653-63-4,CAS_RN:653-63-4,KHWCHTKSEGGWEX-RRKCRQDMSA-N,KHWCHTKSEGGWEX-RRKCRQDMSA-N,12599,C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)O,354.0579,[M+Na],1,173.9,1.647,0.0095,173.9,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Purine deoxyribonucleotides,7,"7, 8"
2-Hydroxy Hippuric Acid,C9H9NO4,487-54-7,CAS_RN:487-54-7,ONJSZLXSECQROL-UHFFFAOYSA-N,ONJSZLXSECQROL-UHFFFAOYSA-N,10253,C1=CC=C(C(=C1)C(=O)NCC(=O)O)O,194.0453,[M-H],-1,137.5,0.173,0.0013,137.5,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Benzoic acids and derivatives,3,7
2-Hydroxy Hippuric Acid,C9H9NO4,487-54-7,CAS_RN:487-54-7,ONJSZLXSECQROL-UHFFFAOYSA-N,ONJSZLXSECQROL-UHFFFAOYSA-N,10253,C1=CC=C(C(=C1)C(=O)NCC(=O)O)O,218.0429,[M+Na],1,153.9,0.288,0.0019,153.9,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Benzoic acids and derivatives,3,7
"2-Hydroxy-2',3',4',5,5'-pentachlorobiphenyl",C12H5Cl5O,67651-36-9,CAS_RN:67651-36-9,YIRXIYMPZUSPOV-UHFFFAOYSA-N,YIRXIYMPZUSPOV-UHFFFAOYSA-N,119518,C1=CC(=C(C=C1Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)O,338.8705,[M-H],-1,166.3,0.377,0.0023,166.3,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Biphenyls and derivatives,3,7
"2-Hydroxy-2',5'-dichlorobiphenyl ",C12H8Cl2O,53905-30-9,CAS_RN:53905-30-9,LKDWVOYFEVHMEJ-UHFFFAOYSA-N,LKDWVOYFEVHMEJ-UHFFFAOYSA-N,92347,C1=CC=C(C(=C1)C2=C(C=CC(=C2)Cl)Cl)O,236.9874,[M-H],-1,151.1,0.648,0.0043,151.1,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Biphenyls and derivatives,3,7
2-Hydroxy-4-(methylthio)butanoate,C5H10O3S,4857-44-7,CAS_RN:4857-44-7,ABRVDWASZFDIEH-UHFFFAOYSA-L,ONFOSYPQQXJWGS-UHFFFAOYSA-N,11427,CSCCC(C(=O)O)O,149.029,[M-H],-1,167.3,0.656,0.0039,167.3,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,4,8
2-Hydroxy-5-chlorobiphenyl ,C12H9ClO,607-12-5,CAS_RN:607-12-5,DSQWWSVOIGUHAE-UHFFFAOYSA-N,DSQWWSVOIGUHAE-UHFFFAOYSA-N,11827,C1=CC=C(C=C1)C2=C(C=CC(=C2)Cl)O,203.0264,[M-H],-1,143.5,0.115,8.00E-04,143.5,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Biphenyls and derivatives,3,7
2-Hydroxybutyrate,C4H8O3,5094-24-6,CAS_RN:5094-24-6,MOSCXNXKSOHVSQ-UHFFFAOYSA-M,AFENDNXGAFYKQO-UHFFFAOYSA-N,11266,CCC(C(=O)O)O,103.0405,[M-H],-1,120.5,3.557,0.0295,120.5,1,Organic compounds,Organic acids and derivatives,Hydroxy acids and derivatives,Alpha hydroxy acids and derivatives,7,"7, 8"
2-Hydroxyphenylacetate,C8H8O3,611-71-2,CAS_RN:611-71-2,CCVYRRGZDBSHFU-UHFFFAOYSA-N,CCVYRRGZDBSHFU-UHFFFAOYSA-N,11970,C1=CC=C(C(=C1)CC(=O)O)O,151.0417,[M-H],-1,130.7,1.034,0.0079,130.7,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Phenylacetic acids,4,8
2-Hydroxypyridine,C5H5NO,142-08-5,CAS_RN:142-08-5,UBQKCCHYAOITMY-UHFFFAOYSA-N,UBQKCCHYAOITMY-UHFFFAOYSA-N,8871,C1=CC(=O)NC=C1,96.0438,[M+H],1,115.5,0.67,0.0058,115.5,1,Organic compounds,Organoheterocyclic compounds,Pyridines and derivatives,Hydropyridines,4,8
2-Keto-3-deoxy-D-gluconic Acid Lithium Salt,C6H11O6,17510-99-5,CAS_RN:17510-99-5,WPAMZTWLKIDIOP-WVZVXSGGSA-N,WPAMZTWLKIDIOP-WVZVXSGGSA-N,161227,C([C@@H]([C@@H](CO)O)O)C(=O)C(=O)O,178.0477,[M-H],-1,133.9,0.2,0.0015,133.9,1,Organic compounds,Organic acids and derivatives,Keto acids and derivatives,Medium-chain keto acids and derivatives,3,7
2-Keto-D-gluconic Acid Memicalcium Salt Hydrate,C6H9O7,1040352-40-6,CAS_RN:1040352-40-6,LBTJSFDOKRLTMQ-LWDDDOIUSA-L,VBUYCZFBVCCYFD-JJYYJPOSSA-N,3035456,C([C@H]([C@H]([C@@H](C(=O)C(=O)O)O)O)O)O,193.0348,[M-H],-1,133,0.304,0.0023,133,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,3,7
2-Methoxyestrone,C19H24O3,362-08-3,CAS_RN:362-08-3,WHEUWNKSCXYKBU-QPWUGHHJSA-N,WHEUWNKSCXYKBU-QPWUGHHJSA-N,440624,C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)OC)O,299.1647,[M-H],-1,183.9,1.681,0.0091,183.9,1,Organic compounds,Lipids and lipid-like molecules,Steroids and steroid derivatives,Estrane steroids,3,7
2-Methoxyestrone,C19H24O3,362-08-3,CAS_RN:362-08-3,WHEUWNKSCXYKBU-QPWUGHHJSA-N,WHEUWNKSCXYKBU-QPWUGHHJSA-N,440624,C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)OC)O,301.1804,[M+H],1,173.4,0.34,0.002,173.4,1,Organic compounds,Lipids and lipid-like molecules,Steroids and steroid derivatives,Estrane steroids,3,7
2-Methoxyestrone,C19H24O3,362-08-3,CAS_RN:362-08-3,WHEUWNKSCXYKBU-QPWUGHHJSA-N,WHEUWNKSCXYKBU-QPWUGHHJSA-N,440624,C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)OC)O,323.1623,[M+Na],1,200.4,0.7,0.0035,200.4,1,Organic compounds,Lipids and lipid-like molecules,Steroids and steroid derivatives,Estrane steroids,3,7
2-Methylanthracene,C15H12,613-12-7,CAS_RN:613-12-7,GYMFBYTZOGMSQJ-UHFFFAOYSA-N,GYMFBYTZOGMSQJ-UHFFFAOYSA-N,11936,CC1=CC2=CC3=CC=CC=C3C=C2C=C1,192.0939,[M*],1,135.7,0.84,0.0062,135.7,1,Organic compounds,Benzenoids,Phenanthrenes and derivatives,NA,3,7
2-Methylanthracene,C15H12,613-12-7,CAS_RN:613-12-7,GYMFBYTZOGMSQJ-UHFFFAOYSA-N,GYMFBYTZOGMSQJ-UHFFFAOYSA-N,11936,CC1=CC2=CC3=CC=CC=C3C=C2C=C1,193.1017,[M+H],1,137,0.836,0.0061,137,1,Organic compounds,Benzenoids,Phenanthrenes and derivatives,NA,3,7
2-Methylglutarate,C6H10O4,18069-17-5,CAS_RN:18069-17-5,AQYCMVICBNBXNA-UHFFFAOYSA-N,AQYCMVICBNBXNA-UHFFFAOYSA-N,12046,CC(CCC(=O)O)C(=O)O,167.0322,[M-2H+Na],-1,133,0.682,0.0051,133,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,4,8
2-Methylglutarate,C6H10O4,18069-17-5,CAS_RN:18069-17-5,AQYCMVICBNBXNA-UHFFFAOYSA-N,AQYCMVICBNBXNA-UHFFFAOYSA-N,12046,CC(CCC(=O)O)C(=O)O,145.0502,[M-H],-1,126.3,0.651,0.0052,126.3,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,4,8
2-Methylglutarate,C6H10O4,18069-17-5,CAS_RN:18069-17-5,AQYCMVICBNBXNA-UHFFFAOYSA-N,AQYCMVICBNBXNA-UHFFFAOYSA-N,12046,CC(CCC(=O)O)C(=O)O,169.0466,[M+Na],1,137.2,0.415,0.003,137.2,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,4,8
2-Methylhippuric Acid,C10H11NO3,42013-20-7,CAS_RN:42013-20-7,YOEBAVRJHRCKRE-UHFFFAOYSA-N,YOEBAVRJHRCKRE-UHFFFAOYSA-N,91637,CC1=CC=CC=C1C(=O)NCC(=O)O,192.0661,[M-H],-1,153.1,0.405,0.0026,153.1,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Benzoic acids and derivatives,3,7
2-Methylhippuric Acid,C10H11NO3,42013-20-7,CAS_RN:42013-20-7,YOEBAVRJHRCKRE-UHFFFAOYSA-N,YOEBAVRJHRCKRE-UHFFFAOYSA-N,91637,CC1=CC=CC=C1C(=O)NCC(=O)O,216.0637,[M+Na],1,155.6,0.662,0.0043,155.6,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Benzoic acids and derivatives,3,7
2-Methylmaleate,C5H6O4,498-23-7,CAS_RN:498-23-7,HNEGQIOMVPPMNR-IHWYPQMZSA-N,HNEGQIOMVPPMNR-IHWYPQMZSA-N,643798,C/C(=C/C(=O)O)/C(=O)O,129.0188,[M-H],-1,118.6,0.776,0.0065,118.6,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,4,8
2-Methylnaphthalene,C11H10,91-57-6,CAS_RN:91-57-6,QIMMUPPBPVKWKM-UHFFFAOYSA-N,QIMMUPPBPVKWKM-UHFFFAOYSA-N,7055,CC1=CC2=CC=CC=C2C=C1,142.0782,[M*],1,121.8,0.369,0.003,121.8,1,Organic compounds,Benzenoids,Naphthalenes,NA,3,7
2-Methylnaphthalene,C11H10,91-57-6,CAS_RN:91-57-6,QIMMUPPBPVKWKM-UHFFFAOYSA-N,QIMMUPPBPVKWKM-UHFFFAOYSA-N,7055,CC1=CC2=CC=CC=C2C=C1,143.0861,[M+H],1,123.1,0.513,0.0042,123.1,1,Organic compounds,Benzenoids,Naphthalenes,NA,3,7
2-Oxovaleric Acid,C5H8O3,1821-02-9,CAS_RN:1821-02-9,KDVFRMMRZOCFLS-UHFFFAOYSA-N,KDVFRMMRZOCFLS-UHFFFAOYSA-N,74563,CCCC(=O)C(=O)O,115.0395,[M-H],-1,173.8,0.1,6.00E-04,173.8,1,Organic compounds,Organic acids and derivatives,Keto acids and derivatives,Short-chain keto acids and derivatives,3,7
2-Oxovaleric Acid,C5H8O3,1821-02-9,CAS_RN:1821-02-9,KDVFRMMRZOCFLS-UHFFFAOYSA-N,KDVFRMMRZOCFLS-UHFFFAOYSA-N,74563,CCCC(=O)C(=O)O,139.0371,[M+Na],1,130.8,0.819,0.0063,130.8,1,Organic compounds,Organic acids and derivatives,Keto acids and derivatives,Short-chain keto acids and derivatives,3,7
2-Phospho-DL-glycerate,C3H7O7P,2553-59-5,CAS_RN:2553-59-5,GXIURPTVHJPJLF-UHFFFAOYSA-N,GXIURPTVHJPJLF-UHFFFAOYSA-N,59,C(C(C(=O)O)OP(=O)(O)O)O,206.9682,[M-2H+Na],-1,133.3,0.289,0.0022,133.3,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
2-Phospho-DL-glycerate,C3H7O7P,2553-59-5,CAS_RN:2553-59-5,GXIURPTVHJPJLF-UHFFFAOYSA-N,GXIURPTVHJPJLF-UHFFFAOYSA-N,59,C(C(C(=O)O)OP(=O)(O)O)O,184.9861,[M-H],-1,124.4,0.377,0.003,124.4,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
2-Phospho-DL-glycerate,C3H7O7P,2553-59-5,CAS_RN:2553-59-5,GXIURPTVHJPJLF-UHFFFAOYSA-N,GXIURPTVHJPJLF-UHFFFAOYSA-N,59,C(C(C(=O)O)OP(=O)(O)O)O,187.0005,[M+H],1,134.4,0.33,0.0025,134.4,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
2-Phospho-DL-glycerate,C3H7O7P,2553-59-5,CAS_RN:2553-59-5,GXIURPTVHJPJLF-UHFFFAOYSA-N,GXIURPTVHJPJLF-UHFFFAOYSA-N,59,C(C(C(=O)O)OP(=O)(O)O)O,208.9817,[M+Na],1,141.9,0.126,9.00E-04,141.9,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
2-Quinolinecarboxylate,C10H7NO2,93-10-7,CAS_RN:93-10-7,LOAUVZALPPNFOQ-UHFFFAOYSA-N,LOAUVZALPPNFOQ-UHFFFAOYSA-N,7124,C1=CC=C2C(=C1)C=CC(=N2)C(=O)O,174.0567,[M+H],1,132.3,0.613,0.0046,132.3,1,Organic compounds,Organoheterocyclic compounds,Quinolines and derivatives,Quinoline carboxylic acids,4,8
"2,1-Hydroxypregnenolone",C21H32O3,1164-98-3,CAS_RN:1164-98-3,MOIQRAOBRXUWGN-JIUSCHCVSA-N,MOIQRAOBRXUWGN-JIUSCHCVSA-N,150891,C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)CO)CC=C4[C@@]3(CCC(C4)O)C,333.243,[M+H],1,189.3,1.64,0.0087,189.3,1,Organic compounds,Lipids and lipid-like molecules,Steroids and steroid derivatives,21-hydroxysteroids,3,7
"2,1-Hydroxypregnenolone",C21H32O3,1164-98-3,CAS_RN:1164-98-3,MOIQRAOBRXUWGN-JIUSCHCVSA-N,MOIQRAOBRXUWGN-JIUSCHCVSA-N,150891,C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)CO)CC=C4[C@@]3(CCC(C4)O)C,355.2249,[M+Na],1,209.3,1.851,0.0088,209.3,1,Organic compounds,Lipids and lipid-like molecules,Steroids and steroid derivatives,21-hydroxysteroids,3,7
"2,2',3,3',4,4'-Hexabromodiphenyl Ether",C12H4Br6O,182677-28-7,CAS_RN:182677-28-7,WFLVELCLEGVBIH-UHFFFAOYSA-N,WFLVELCLEGVBIH-UHFFFAOYSA-N,13828347,C1=CC(=C(C(=C1OC2=C(C(=C(C=C2)Br)Br)Br)Br)Br)Br,574.6128,[M-Br+O],-1,183.9,0.152,8.00E-04,183.9,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Diphenylethers,3,7
"2,2',3,3',4,4',5,5'-Octachlorobiphenyl ",C12H2Cl8,31472-83-0,CAS_RN:31472-83-0,DTMRKGRREZAYAP-UHFFFAOYSA-N,DTMRKGRREZAYAP-UHFFFAOYSA-N,37251,C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl,406.7925,[M-Cl+O],-1,179.7,0.058,3.00E-04,179.7,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Biphenyls and derivatives,3,7
"2,2',3,3',4,4',5,5',6-Nonabromodiphenyl ether",C12H1Br9O,63387-28-0,CAS_RN:63387-28-0,CYRHBNRLQMLULE-UHFFFAOYSA-N,CYRHBNRLQMLULE-UHFFFAOYSA-N,45472,C1=C(C(=C(C(=C1Br)Br)Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br,808.3443,[M-Br+O],-1,202.1,0.115,6.00E-04,202.1,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Diphenylethers,3,7
"2,2',3,3',4,4',5,5',6-Nonachlorobiphenyl ",C12H1Cl9,40186-72-9,CAS_RN:40186-72-9,JFIMDKGRGPNPRQ-UHFFFAOYSA-N,JFIMDKGRGPNPRQ-UHFFFAOYSA-N,38411,C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl,440.7536,[M-Cl+O],-1,182.8,0.058,3.00E-04,182.8,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Biphenyls and derivatives,3,7
"2,2',3,3',4,4',5,6-Octachlorobiphenyl ",C12H2Cl8,31472-83-0,CAS_RN:31472-83-0,JAHJITLFJSDRCG-UHFFFAOYSA-N,JAHJITLFJSDRCG-UHFFFAOYSA-N,40485,C1=CC(=C(C(=C1C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl,406.7925,[M-Cl+O],-1,177.4,0.058,3.00E-04,177.4,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Biphenyls and derivatives,3,7
"2,2',3,3',4,4',5,6,6'-Nonachlorobiphenyl",C12H1Cl9,52663-79-3,CAS_RN:52663-79-3,YGDPIDTZOQGPAX-UHFFFAOYSA-N,YGDPIDTZOQGPAX-UHFFFAOYSA-N,91648,C1=C(C(=C(C(=C1Cl)Cl)Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl,440.7536,[M-Cl+O],-1,181.1,0.199,0.0011,181.1,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Biphenyls and derivatives,3,7
"2,2',3,3',4,5,5',6,6'-Nonachlorobiphenyl",C12H1Cl9,52663-77-1,CAS_RN:52663-77-1,XIFFTDRFWYFAPO-UHFFFAOYSA-N,XIFFTDRFWYFAPO-UHFFFAOYSA-N,40484,C1=C(C(=C(C(=C1Cl)Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl,440.7536,[M-Cl+O],-1,181.4,0.152,8.00E-04,181.4,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Biphenyls and derivatives,3,7
"2,2',3,3',5,5',6,6'-Octachlorobiphenyl ",C12H2Cl8,2136-99-4,CAS_RN:2136-99-4,JPOPEORRMSDUIP-UHFFFAOYSA-N,JPOPEORRMSDUIP-UHFFFAOYSA-N,16495,C1=C(C(=C(C(=C1Cl)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)Cl)Cl,406.7925,[M-Cl+O],-1,176.3,0.1,6.00E-04,176.3,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Biphenyls and derivatives,3,7
"2,2',3,4,4'-Pentabromodiphenyl ether",C12H5Br5O,182346-21-0,CAS_RN:182346-21-0,DMLQSUZPTTUUDP-UHFFFAOYSA-N,DMLQSUZPTTUUDP-UHFFFAOYSA-N,177368,C1=CC(=C(C=C1Br)Br)OC2=C(C(=C(C=C2)Br)Br)Br,496.7023,[M-Br+O],-1,176.4,0.115,7.00E-04,176.4,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Diphenylethers,3,7
"2,2',3,4,4',5,5'6-Octabromodiphenyl Ether",C12H2Br8O,32536-52-0,CAS_RN:32536-52-0,RTUZOQFRIPIWPS-UHFFFAOYSA-N,RTUZOQFRIPIWPS-UHFFFAOYSA-N,36160,C1=C(C(=CC(=C1Br)Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br,730.4338,[M-Br+O],-1,195,0.1,5.00E-04,195,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Diphenylethers,3,7
"2,2',3,4,4',5'-Hexabromodiphenyl ether",C12H4Br6O,182677-30-1,CAS_RN:182677-30-1,IZFQCEZFGCMHOM-UHFFFAOYSA-N,IZFQCEZFGCMHOM-UHFFFAOYSA-N,15254861,C1=CC(=C(C(=C1OC2=CC(=C(C=C2Br)Br)Br)Br)Br)Br,574.6128,[M-Br+O],-1,184.2,0.152,8.00E-04,184.2,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Diphenylethers,3,7
"2,2',4-Tribromodiphenyl ether",C12H7Br3O,147217-75-2,CAS_RN:147217-75-2,VYBFILXLBMWOLI-UHFFFAOYSA-N,VYBFILXLBMWOLI-UHFFFAOYSA-N,14274807,C1=CC=C(C(=C1)OC2=C(C=C(C=C2)Br)Br)Br,340.8813,[M-Br+O],-1,160.1,0.115,7.00E-04,160.1,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Diphenylethers,3,7
"2,2',4,4'-Tetrabromodiphenyl ether",C12H6Br4O,5436-43-1,CAS_RN:5436-43-1,XYBSIYMGXVUVGY-UHFFFAOYSA-N,XYBSIYMGXVUVGY-UHFFFAOYSA-N,95170,C1=CC(=C(C=C1Br)Br)OC2=C(C=C(C=C2)Br)Br,418.7918,[M-Br+O],-1,169.2,0.058,3.00E-04,169.2,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Diphenylethers,3,7
"2,2',4,4',5,5'-Hexabromodiphenyl Ether",C12H4Br6O,68631-49-2,CAS_RN:68631-49-2,RZXIRSKYBISPGF-UHFFFAOYSA-N,RZXIRSKYBISPGF-UHFFFAOYSA-N,155166,C1=C(C(=CC(=C1Br)Br)Br)OC2=CC(=C(C=C2Br)Br)Br,574.6128,[M-Br+O],-1,182.9,0.942,0.0051,182.9,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Diphenylethers,3,7
"2,2',4,4',5,6-Hexabromodiphenyl Ether",C12H4Br6O,207122-15-4,CAS_RN:207122-15-4,VHNPZYZQKWIWOD-UHFFFAOYSA-N,VHNPZYZQKWIWOD-UHFFFAOYSA-N,15509898,C1=C(C=C(C(=C1Br)OC2=CC(=C(C=C2Br)Br)Br)Br)Br,574.6128,[M-Br+O],-1,182.9,0.207,0.0011,182.9,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Diphenylethers,3,7
"2,2',4,4',6-Pentabromodiphenyl Ether",C12H5Br5O,189084-64-8,CAS_RN:189084-64-8,NSKIRYMHNFTRLR-UHFFFAOYSA-N,NSKIRYMHNFTRLR-UHFFFAOYSA-N,154083,C1=CC(=C(C=C1Br)Br)OC2=C(C=C(C=C2Br)Br)Br,496.7023,[M-Br+O],-1,174.8,0.058,3.00E-04,174.8,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Diphenylethers,3,7
"2,2',4,5',6-Pentachlorobiphenyl",C12H5Cl5,60145-21-3,CAS_RN:60145-21-3,PQHZWWBJPCNNGI-UHFFFAOYSA-N,PQHZWWBJPCNNGI-UHFFFAOYSA-N,63086,C1=CC(=C(C=C1Cl)C2=C(C=C(C=C2Cl)Cl)Cl)Cl,304.9095,[M-Cl+O],-1,160.2,0.225,0.0014,160.2,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Biphenyls and derivatives,3,7
"2,2',5,5'-Tetrachlorobiphenyl",C12H6Cl4,35693-99-3,CAS_RN:35693-99-3,HCWZEPKLWVAEOV-UHFFFAOYSA-N,HCWZEPKLWVAEOV-UHFFFAOYSA-N,37248,C1=CC(=C(C=C1Cl)C2=C(C=CC(=C2)Cl)Cl)Cl,270.9461,[M-Cl+O],-1,156.2,0.551,0.0035,156.2,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Biphenyls and derivatives,3,7
"2,3-Diaminopropionate",C3H8N2O2,54897-59-5,CAS_RN:54897-59-5,SKWCZPYWFRTSDD-UHFFFAOYSA-N,PECYZEOJVXMISF-UHFFFAOYSA-N,364,C(C(C(=O)O)N)N,103.0515,[M-H],-1,118.5,0.739,0.0062,118.5,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
"2,3-Diaminopropionate",C3H8N2O2,54897-59-5,CAS_RN:54897-59-5,SKWCZPYWFRTSDD-UHFFFAOYSA-N,PECYZEOJVXMISF-UHFFFAOYSA-N,364,C(C(C(=O)O)N)N,105.0661,[M+H],1,138.1,0.115,8.00E-04,138.1,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
"2,3-Dihydroxybenzoate",C7H6O4,303-38-8,CAS_RN:303-38-8,GLDQAMYCGOIJDV-UHFFFAOYSA-N,GLDQAMYCGOIJDV-UHFFFAOYSA-N,19,C1=CC(=C(C(=C1)O)O)C(=O)O,153.0198,[M-H],-1,120.9,0.673,0.0056,120.9,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Benzoic acids and derivatives,4,8
"2,3-dihydroxynaphthalene",C10H8O2,92-44-4,CAS_RN:92-44-4,JRNGUTKWMSBIBF-UHFFFAOYSA-N,JRNGUTKWMSBIBF-UHFFFAOYSA-N,7091,C1=CC=C2C=C(C(=CC2=C1)O)O,159.0446,[M-H],-1,131.3,0.207,0.0016,131.3,1,Organic compounds,Benzenoids,Naphthalenes,Naphthols and derivatives,3,7
"2,3-Dimethylanthracene",C16H14,613-06-9,CAS_RN:613-06-9,OGVRJXPGSVLDRD-UHFFFAOYSA-N,OGVRJXPGSVLDRD-UHFFFAOYSA-N,69170,CC1=CC2=CC3=CC=CC=C3C=C2C=C1C,207.1174,[M+H],1,144.4,0.401,0.0028,144.4,1,Organic compounds,Benzenoids,Phenanthrenes and derivatives,NA,3,7
"2,3,3',4,4'-Pentachlorobiphenyl",C12H5Cl5,11097-69-1,CAS_RN:11097-69-1,WIDHRBRBACOVOY-UHFFFAOYSA-N,WIDHRBRBACOVOY-UHFFFAOYSA-N,36188,C1=CC(=C(C=C1C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl)Cl,304.9095,[M-Cl+O],-1,161.1,0.058,4.00E-04,161.1,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Biphenyls and derivatives,3,7
"2,3,3',4,4',5-Hexachlorobiphenyl",C12H4Cl6,38380-08-4,CAS_RN:38380-08-4,LCXMEXLGMKFLQO-UHFFFAOYSA-N,LCXMEXLGMKFLQO-UHFFFAOYSA-N,38019,C1=CC(=C(C=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl,338.8705,[M-Cl+O],-1,167.7,0.115,7.00E-04,167.7,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Biphenyls and derivatives,3,7
"2,3,3',4,4',5,5'-Heptachlorobiphenyl",C12H3Cl7,39635-31-9,CAS_RN:39635-31-9,XUAWBXBYHDRROL-UHFFFAOYSA-N,XUAWBXBYHDRROL-UHFFFAOYSA-N,38306,C1=C(C=C(C(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl,372.8315,[M-Cl+O],-1,173.3,0.058,3.00E-04,173.3,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Biphenyls and derivatives,3,7
"2,3,3',4,4',5,6-Heptabromodiphenyl ether",C12H3Br7O,189084-68-2,CAS_RN:189084-68-2,OUEYHQIMJGHOQN-UHFFFAOYSA-N,OUEYHQIMJGHOQN-UHFFFAOYSA-N,12110099,C1=CC(=C(C=C1OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br)Br)Br,652.5233,[M-Br+O],-1,190.4,0.058,3.00E-04,190.4,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Diphenylethers,3,7
"2,3,3',4,4',5,6-Heptachlorobiphenyl",C12H3Cl7,41411-64-7,CAS_RN:41411-64-7,TYEDCFVCFDKSBK-UHFFFAOYSA-N,TYEDCFVCFDKSBK-UHFFFAOYSA-N,38857,C1=CC(=C(C=C1C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl,372.8315,[M-Cl+O],-1,172.7,0.115,7.00E-04,172.7,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Biphenyls and derivatives,3,7
"2,3,3',4',5,5',6-Heptachlorobiphenyl",C12H3Cl7,28655-71-2,CAS_RN:28655-71-2,SSTJUBQGYXNFFP-UHFFFAOYSA-N,SSTJUBQGYXNFFP-UHFFFAOYSA-N,633844,C1=C(C=C(C(=C1Cl)Cl)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl,372.8315,[M-Cl+O],-1,173.3,0.115,7.00E-04,173.3,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Biphenyls and derivatives,3,7
"2,3,4,4',5-Pentachlorobiphenyl",C12H5Cl5,65510-44-3,CAS_RN:65510-44-3,SXZSFWHOSHAKMN-UHFFFAOYSA-N,SXZSFWHOSHAKMN-UHFFFAOYSA-N,53036,C1=CC(=CC=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl,304.9095,[M-Cl+O],-1,161.6,0.058,4.00E-04,161.6,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Biphenyls and derivatives,3,7
"2,3,4,5,6-Pentabromodiphenyl ether",C12H5Br5O,1163-19-5,CAS_RN:1163-19-5,ACRQLFSHISNWRY-UHFFFAOYSA-N,ACRQLFSHISNWRY-UHFFFAOYSA-N,13766702,C1=CC=C(C=C1)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br,496.7023,[M-Br+O],-1,171.4,0,0,171.4,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Diphenylethers,3,7
"2,3',4,4'-Tetrabromodiphenyl ether",C12H6Br4O,189084-61-5,CAS_RN:189084-61-5,DHUMTYRHKMCVAG-UHFFFAOYSA-N,DHUMTYRHKMCVAG-UHFFFAOYSA-N,15509893,C1=CC(=C(C=C1OC2=C(C=C(C=C2)Br)Br)Br)Br,418.7918,[M-Br+O],-1,169.7,0.173,0.001,169.7,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Diphenylethers,3,7
"2,3',4,4',5,5'-Hexachlorobiphenyl",C12H4Cl6,52663-72-6,CAS_RN:52663-72-6,AZXHAWRMEPZSSV-UHFFFAOYSA-N,AZXHAWRMEPZSSV-UHFFFAOYSA-N,40479,C1=C(C=C(C(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl,338.8705,[M-Cl+O],-1,167.3,0.115,7.00E-04,167.3,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Biphenyls and derivatives,3,7
"2,3',4',5-Tetrachlorobiphenyl",C12H6Cl4,32598-11-1,CAS_RN:32598-11-1,KENZYIHFBRWMOD-UHFFFAOYSA-N,KENZYIHFBRWMOD-UHFFFAOYSA-N,36186,C1=CC(=C(C=C1C2=C(C=CC(=C2)Cl)Cl)Cl)Cl,270.9484,[M-Cl+O],-1,155.1,0.23,0.0015,155.1,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Biphenyls and derivatives,3,7
"2,4,4'-Trichlorobiphenyl",C12H7Cl3,7012-37-5,CAS_RN:7012-37-5,BZTYNSQSZHARAZ-UHFFFAOYSA-N,BZTYNSQSZHARAZ-UHFFFAOYSA-N,23448,C1=CC(=CC=C1C2=C(C=C(C=C2)Cl)Cl)Cl,236.9874,[M-Cl+O],-1,149.2,0.207,0.0014,149.2,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Biphenyls and derivatives,3,7
"2,4,5-Trichlorobiphenyl",C12H7Cl3,15862-07-4,CAS_RN:15862-07-4,VGVIKVCCUATMNG-UHFFFAOYSA-N,VGVIKVCCUATMNG-UHFFFAOYSA-N,27514,C1=CC=C(C=C1)C2=CC(=C(C=C2Cl)Cl)Cl,236.9874,[M-Cl+O],-1,150.2,0.251,0.0017,150.2,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Biphenyls and derivatives,3,7
"2,4,6-Trichlorobiphenyl",C12H7Cl3,35693-92-6,CAS_RN:35693-92-6,MTLMVEWEYZFYTH-UHFFFAOYSA-N,MTLMVEWEYZFYTH-UHFFFAOYSA-N,37247,C1=CC=C(C=C1)C2=C(C=C(C=C2Cl)Cl)Cl,236.9874,[M-Cl+O],-1,149.6,0.173,0.0012,149.6,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Biphenyls and derivatives,3,7
"2,5-Dihydrobenzoate",C7H6O4,490-79-9,CAS_RN:490-79-9,WXTMDXOMEHJXQO-UHFFFAOYSA-N,WXTMDXOMEHJXQO-UHFFFAOYSA-N,3469,C1=CC(=C(C=C1O)C(=O)O)O,153.0194,[M-H],-1,125,0.802,0.0064,125,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Benzoic acids and derivatives,4,8
"2,6-Diaminopimelate",C7H14N2O4,583-93-7,CAS_RN:583-93-7,GMKMEZVLHJARHF-WHFBIAKZSA-N,GMKMEZVLHJARHF-WHFBIAKZSA-N,439283,C(C[C@@H](C(=O)O)N)C[C@@H](C(=O)O)N,211.0697,[M-2H+Na],-1,140.3,0.359,0.0026,140.3,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
"2,6-Diaminopimelate",C7H14N2O4,583-93-7,CAS_RN:583-93-7,GMKMEZVLHJARHF-WHFBIAKZSA-N,GMKMEZVLHJARHF-WHFBIAKZSA-N,439283,C(C[C@@H](C(=O)O)N)C[C@@H](C(=O)O)N,189.0886,[M-H],-1,138.2,1.357,0.0098,138.2,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",7,"7, 8"
"2,6-Diaminopimelate",C7H14N2O4,583-93-7,CAS_RN:583-93-7,GMKMEZVLHJARHF-WHFBIAKZSA-N,GMKMEZVLHJARHF-WHFBIAKZSA-N,439283,C(C[C@@H](C(=O)O)N)C[C@@H](C(=O)O)N,191.1012,[M+H],1,141.4,0.314,0.0022,141.4,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",7,"7, 8"
"2,6-Diaminopimelate",C7H14N2O4,583-93-7,CAS_RN:583-93-7,GMKMEZVLHJARHF-WHFBIAKZSA-N,GMKMEZVLHJARHF-WHFBIAKZSA-N,439283,C(C[C@@H](C(=O)O)N)C[C@@H](C(=O)O)N,229.0572,[M+K],1,146.3,0.627,0.0043,146.3,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
"2,6-Diaminopimelate",C7H14N2O4,583-93-7,CAS_RN:583-93-7,GMKMEZVLHJARHF-WHFBIAKZSA-N,GMKMEZVLHJARHF-WHFBIAKZSA-N,439283,C(C[C@@H](C(=O)O)N)C[C@@H](C(=O)O)N,213.0825,[M+Na],1,145.2,0.34,0.0023,145.2,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
"2,6-Dihydroxynaphthalene",C10H8O2,581-43-1,CAS_RN:581-43-1,MNZMMCVIXORAQL-UHFFFAOYSA-N,MNZMMCVIXORAQL-UHFFFAOYSA-N,93552,C1=CC2=C(C=CC(=C2)O)C=C1O,159.0446,[M-H],-1,137,0.567,0.0041,137,1,Organic compounds,Benzenoids,Naphthalenes,Naphthols and derivatives,3,7
"2,6-Dihydroxypyridine",C5H5NO2,10357-84-3,CAS_RN:10357-84-3,WLFXSECCHULRRO-UHFFFAOYSA-N,WLFXSECCHULRRO-UHFFFAOYSA-N,69371,C1=CC(=O)NC(=C1)O,110.0244,[M-H],-1,114.2,0.902,0.0079,114.2,1,Organic compounds,Organoheterocyclic compounds,Pyridines and derivatives,Hydropyridines,4,8
"2,6-Dihydroxypyridine",C5H5NO2,10357-84-3,CAS_RN:10357-84-3,WLFXSECCHULRRO-UHFFFAOYSA-N,WLFXSECCHULRRO-UHFFFAOYSA-N,69371,C1=CC(=O)NC(=C1)O,112.0392,[M+H],1,119.7,0.461,0.0038,119.7,1,Organic compounds,Organoheterocyclic compounds,Pyridines and derivatives,Hydropyridines,4,8
"2,7-Dimethylnaphthalene",C12H12,582-16-1,CAS_RN:582-16-1,LRQYSMQNJLZKPS-UHFFFAOYSA-N,LRQYSMQNJLZKPS-UHFFFAOYSA-N,11396,CC1=CC2=C(C=C1)C=CC(=C2)C,157.1017,[M+H],1,129.5,0.469,0.0036,129.5,1,Organic compounds,Benzenoids,Naphthalenes,NA,3,7
2'-Deoxycytidine-5-monophosphate,C9H14N3O7P,1032-65-1,CAS_RN:1032-65-1,NCMVOABPESMRCP-SHYZEUOFSA-N,NCMVOABPESMRCP-SHYZEUOFSA-N,13945,C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O,306.0509,[M-H],-1,163.7,1.335,0.0082,163.7,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine deoxyribonucleotides,7,"7, 8"
2'-Deoxycytidine-5-monophosphate,C9H14N3O7P,1032-65-1,CAS_RN:1032-65-1,NCMVOABPESMRCP-SHYZEUOFSA-N,NCMVOABPESMRCP-SHYZEUOFSA-N,13945,C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O,308.0648,[M+H],1,164.5,0.663,0.004,164.5,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine deoxyribonucleotides,3,7
2'-Deoxycytidine-5-monophosphate,C9H14N3O7P,1032-65-1,CAS_RN:1032-65-1,NCMVOABPESMRCP-SHYZEUOFSA-N,NCMVOABPESMRCP-SHYZEUOFSA-N,13945,C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O,330.0467,[M+Na],1,160.4,4.87,0.0304,160.4,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine deoxyribonucleotides,7,"7, 8"
2'-Deoxycytidine-5-monophosphate,C9H14N3O7P,1032-65-1,CAS_RN:1032-65-1,NCMVOABPESMRCP-SHYZEUOFSA-N,NCMVOABPESMRCP-SHYZEUOFSA-N,13945,C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O,330.0446,[M+Na],1,164.3,0.695,0.0042,164.3,2,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine deoxyribonucleotides,4,8
2'-Deoxyguanosine 5'-monophosphate,C10H14N5O7P,902-04-5,CAS_RN:902-04-5,LTFMZDNNPPEQNG-KVQBGUIXSA-N,LTFMZDNNPPEQNG-KVQBGUIXSA-N,135398597,C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)O)O,368.0383,[M-2H+Na],-1,170.4,0.206,0.0012,170.4,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Purine deoxyribonucleotides,4,8
2'-Deoxyguanosine 5'-monophosphate,C10H14N5O7P,902-04-5,CAS_RN:902-04-5,LTFMZDNNPPEQNG-KVQBGUIXSA-N,LTFMZDNNPPEQNG-KVQBGUIXSA-N,135398597,C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)O)O,346.0559,[M-H],-1,169.4,1.248,0.0074,169.4,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Purine deoxyribonucleotides,7,"7, 8"
2'-Deoxyguanosine 5'-monophosphate,C10H14N5O7P,902-04-5,CAS_RN:902-04-5,LTFMZDNNPPEQNG-KVQBGUIXSA-N,LTFMZDNNPPEQNG-KVQBGUIXSA-N,135398597,C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)O)O,348.0709,[M+H],1,177.3,0.736,0.0042,177.3,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleosides,Purine deoxyribonucleotides,7,"7, 8"
2'-Deoxyguanosine 5'-monophosphate,C10H14N5O7P,902-04-5,CAS_RN:902-04-5,LTFMZDNNPPEQNG-KVQBGUIXSA-N,LTFMZDNNPPEQNG-KVQBGUIXSA-N,135398597,C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)O)O,370.0493,[M+Na],1,171.5,1.292,0.0075,171.5,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Purine deoxyribonucleotides,7,"7, 8"
2'-Deoxyguanosine-5'-diphosphate Trisodium Salt,C10H15N5O10P2,102783-74-4,CAS_RN:102783-74-4,CIKGWCTVFSRMJU-KVQBGUIXSA-K,CIKGWCTVFSRMJU-KVQBGUIXSA-N,135398595,C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)O)O,448.0036,[M-2H+Na],-1,177.4,0.236,0.0013,177.4,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Purine deoxyribonucleotides,4,8
2'-Deoxyguanosine-5'-diphosphate Trisodium Salt,C10H15N5O10P2,102783-74-4,CAS_RN:102783-74-4,CIKGWCTVFSRMJU-KVQBGUIXSA-K,CIKGWCTVFSRMJU-KVQBGUIXSA-N,135398595,C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)O)O,448.0036,[M-2H+Na],-1,185.7,0.263,0.0014,185.7,2,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Purine deoxyribonucleotides,4,8
2'-Deoxyguanosine-5'-diphosphate Trisodium Salt,C10H15N5O10P2,102783-74-4,CAS_RN:102783-74-4,CIKGWCTVFSRMJU-KVQBGUIXSA-K,CIKGWCTVFSRMJU-KVQBGUIXSA-N,135398595,C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)O)O,426.0233,[M-H],-1,180.8,0.129,7.00E-04,180.8,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Purine deoxyribonucleotides,4,8
2'-Deoxyguanosine-5'-diphosphate Trisodium Salt,C10H15N5O10P2,102783-74-4,CAS_RN:102783-74-4,CIKGWCTVFSRMJU-KVQBGUIXSA-K,CIKGWCTVFSRMJU-KVQBGUIXSA-N,135398595,C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)O)O,428.0351,[M+H],1,188.5,0.126,7.00E-04,188.5,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Purine deoxyribonucleotides,4,8
2'-Deoxyguanosine-5'-diphosphate Trisodium Salt,C10H15N5O10P2,102783-74-4,CAS_RN:102783-74-4,CIKGWCTVFSRMJU-KVQBGUIXSA-K,CIKGWCTVFSRMJU-KVQBGUIXSA-N,135398595,C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)O)O,450.0164,[M+Na],1,185.1,0.173,9.00E-04,185.1,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Purine deoxyribonucleotides,4,8
2'-Deoxyguanosine-5'-triphosphate Trisodium Salt,C10H16N5O13P3,93919-41-6,CAS_RN:93919-41-6,HAAZLUGHYHWQIW-KVQBGUIXSA-N,HAAZLUGHYHWQIW-KVQBGUIXSA-N,135398599,C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O,527.9702,[M-2H+Na],-1,182.8,0.183,0.001,182.8,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Purine deoxyribonucleotides,4,8
2'-Deoxyguanosine-5'-triphosphate Trisodium Salt,C10H16N5O13P3,93919-41-6,CAS_RN:93919-41-6,HAAZLUGHYHWQIW-KVQBGUIXSA-N,HAAZLUGHYHWQIW-KVQBGUIXSA-N,135398599,C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O,505.9881,[M-H],-1,191.9,0.907,0.0047,191.9,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Purine deoxyribonucleotides,4,8
"2',4'-Dihydroxyacetophenone",C8H8O3,89-84-9,CAS_RN:89-84-9,IAOZJIPTCAWIRG-QWRGUYRKSA-N,IAOZJIPTCAWIRG-QWRGUYRKSA-N,134601,COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)N,151.0395,[M-H],-1,126.6,0.745,0.0059,126.6,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Acetophenones,4,8
"2',4'-Dihydroxyacetophenone",C8H8O3,89-84-9,CAS_RN:89-84-9,IAOZJIPTCAWIRG-QWRGUYRKSA-N,IAOZJIPTCAWIRG-QWRGUYRKSA-N,134601,COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)N,153.0538,[M+H],1,127.4,0.403,0.0032,127.4,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Acetophenones,4,8
3-(2-Hydroxyphenyl)propanoate,C9H10O3,495-78-3,CAS_RN:495-78-3,CJBDUOMQLFKVQC-UHFFFAOYSA-N,CJBDUOMQLFKVQC-UHFFFAOYSA-N,873,C1=CC=C(C(=C1)CCC(=O)O)O,165.0569,[M-H],-1,133.6,1.001,0.0075,133.6,1,Organic compounds,Phenylpropanoids and polyketides,Phenylpropanoic acids,NA,4,8
3-Amino-2-methylpropanoicacid,C4H9NO2,144-90-1,CAS_RN:144-90-1,QCHPKSFMDHPSNR-UHFFFAOYSA-N,QCHPKSFMDHPSNR-UHFFFAOYSA-N,64956,CC(CN)C(=O)O,104.0705,[M+H],1,124.2,1.005,0.0081,124.2,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
3-Amino-4-Hydroxybenzoate,C7H7NO3,1571-72-8,CAS_RN:1571-72-8,MRBKRZAPGUCWOS-UHFFFAOYSA-N,MRBKRZAPGUCWOS-UHFFFAOYSA-N,65083,C1=CC(=C(C=C1C(=O)O)N)O,152.0366,[M-H],-1,126.1,0.739,0.0059,126.1,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Benzoic acids and derivatives,4,8
3-Amino-4-Hydroxybenzoate,C7H7NO3,1571-72-8,CAS_RN:1571-72-8,MRBKRZAPGUCWOS-UHFFFAOYSA-N,MRBKRZAPGUCWOS-UHFFFAOYSA-N,65083,C1=CC(=C(C=C1C(=O)O)N)O,154.0496,[M+H],1,140,0.862,0.0062,140,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Benzoic acids and derivatives,4,8
3-Dehydroshikimate,C7H8O5,2922-42-1,CAS_RN:2922-42-1,SLWWJZMPHJJOPH-PHDIDXHHSA-N,SLWWJZMPHJJOPH-PHDIDXHHSA-N,439774,C1[C@H]([C@@H](C(=O)C=C1C(=O)O)O)O,171.0298,[M-H],-1,132.2,0.37,0.0028,132.2,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Alcohols and polyols,4,8
3-Dehydroshikimate,C7H8O5,2922-42-1,CAS_RN:2922-42-1,SLWWJZMPHJJOPH-PHDIDXHHSA-N,SLWWJZMPHJJOPH-PHDIDXHHSA-N,439774,C1[C@H]([C@@H](C(=O)C=C1C(=O)O)O)O,173.045,[M+H],1,131.9,0.324,0.0025,131.9,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Alcohols and polyols,3,7
3-Dehydroshikimate,C7H8O5,2922-42-1,CAS_RN:2922-42-1,SLWWJZMPHJJOPH-PHDIDXHHSA-N,SLWWJZMPHJJOPH-PHDIDXHHSA-N,439774,C1[C@H]([C@@H](C(=O)C=C1C(=O)O)O)O,195.0245,[M+Na],1,149.2,0.25,0.0017,149.2,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Alcohols and polyols,4,8
3-Deoxy-2-keto-6-phosphogluconic Acid Lithium Salt,C6H11O9P,27244-54-8,CAS_RN:27244-54-8,OVPRPPOVAXRCED-WVZVXSGGSA-N,OVPRPPOVAXRCED-WVZVXSGGSA-N,3080745,C([C@@H]([C@@H](COP(=O)(O)O)O)O)C(=O)C(=O)O,257.0062,[M-H],-1,143.6,0.32,0.0022,143.6,1,Organic compounds,Organic acids and derivatives,Organic acids and derivatives,Medium-chain keto acids and derivatives,3,7
"3-Hydroxy-2',5'-dichlorobiphenyl ",C12H8Cl2O,53905-29-6,CAS_RN:53905-29-6,MRRLNQOPCMALNK-UHFFFAOYSA-N,MRRLNQOPCMALNK-UHFFFAOYSA-N,92346,C1=CC(=CC(=C1)O)C2=C(C=CC(=C2)Cl)Cl,236.9874,[M-H],-1,154.9,0.058,4.00E-04,154.9,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Biphenyls and derivatives,3,7
3-Hydroxy-3-methylglutaryl-CoA,C27H44N7O20P3S,103476-21-7,CAS_RN:103476-21-7,KMNHIBBYYDCBIJ-UHFFFAOYSA-N,CABVTRNMFUVUDM-UHFFFAOYSA-N,84,CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(C)(CC(=O)O)O)O,932.1334,[M-2H+Na],-1,267.2,0.403,0.0015,267.2,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acyl thioesters,4,8
3-Hydroxy-3-methylglutaryl-CoA,C27H44N7O20P3S,103476-21-7,CAS_RN:103476-21-7,KMNHIBBYYDCBIJ-UHFFFAOYSA-N,CABVTRNMFUVUDM-UHFFFAOYSA-N,84,CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(C)(CC(=O)O)O)O,910.15,[M-H],-1,261.7,0.635,0.0024,261.7,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acyl thioesters,4,8
3-Hydroxy-3-methylglutaryl-CoA,C27H44N7O20P3S,103476-21-7,CAS_RN:103476-21-7,KMNHIBBYYDCBIJ-UHFFFAOYSA-N,CABVTRNMFUVUDM-UHFFFAOYSA-N,84,CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(C)(CC(=O)O)O)O,912.1586,[M+H],1,265.5,0.171,6.00E-04,265.5,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acyl thioesters,4,8
3-Hydroxy-3-methylglutaryl-CoA,C27H44N7O20P3S,103476-21-7,CAS_RN:103476-21-7,KMNHIBBYYDCBIJ-UHFFFAOYSA-N,CABVTRNMFUVUDM-UHFFFAOYSA-N,84,CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(C)(CC(=O)O)O)O,934.1401,[M+Na],1,265.7,1.023,0.0039,265.7,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acyl thioesters,4,8
3-Hydroxyanthranilate,C7H7NO3,548-93-6,CAS_RN:548-93-6,WJXSWCUQABXPFS-UHFFFAOYSA-N,WJXSWCUQABXPFS-UHFFFAOYSA-N,86,C1=CC(=C(C(=C1)O)N)C(=O)O,152.0363,[M-H],-1,128.4,1.09,0.0085,128.4,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Benzoic acids and derivatives,4,8
3-Hydroxyanthranilate,C7H7NO3,548-93-6,CAS_RN:548-93-6,WJXSWCUQABXPFS-UHFFFAOYSA-N,WJXSWCUQABXPFS-UHFFFAOYSA-N,86,C1=CC(=C(C(=C1)O)N)C(=O)O,154.0493,[M+H],1,131.3,0.173,0.0013,131.3,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Benzoic acids and derivatives,4,8
3-Hydroxybenzaldehyde,C7H6O2,100-83-4,CAS_RN:100-83-4,SMQUZDBALVYZAC-UHFFFAOYSA-N,SMQUZDBALVYZAC-UHFFFAOYSA-N,6998,C1=CC=C(C(=C1)C=O)O,121.0305,[M-H],-1,118.7,1.289,0.0109,118.7,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbonyl compounds,4,8
3-Hydroxybenzyl Alcohol,C7H8O2,620-24-6,CAS_RN:620-24-6,OKVJCVWFVRATSG-UHFFFAOYSA-N,OKVJCVWFVRATSG-UHFFFAOYSA-N,102,C1=CC(=CC(=C1)O)CO,123.046,[M-H],-1,123,1.318,0.0107,123,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Benzyl alcohols,4,8
3-Hydroxymethylglutarate,C6H10O5,503-49-1,CAS_RN:503-49-1,NPOAOTPXWNWTSH-UHFFFAOYSA-N,NPOAOTPXWNWTSH-UHFFFAOYSA-N,1662,CC(CC(=O)O)(CC(=O)O)O,161.045,[M-H],-1,126.9,0.714,0.0056,126.9,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,4,8
3-Hydroxymethylglutarate,C6H10O5,503-49-1,CAS_RN:503-49-1,NPOAOTPXWNWTSH-UHFFFAOYSA-N,NPOAOTPXWNWTSH-UHFFFAOYSA-N,1662,CC(CC(=O)O)(CC(=O)O)O,185.0403,[M+Na],1,135.9,0.173,0.0013,135.9,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,4,8
3-Methoxy-4-hydroxymandelate,C9H10O5,55-10-7,CAS_RN:55-10-7,CGQCWMIAEPEHNQ-UHFFFAOYSA-N,CGQCWMIAEPEHNQ-UHFFFAOYSA-N,1245,COC1=C(C=CC(=C1)C(C(=O)O)O)O,197.0454,[M-H],-1,130.6,0.892,0.0068,130.6,1,Organic compounds,Benzenoids,Phenols,Methoxyphenols,4,8
3-Methoxytyramine,C9H13NO2,1477-68-5,CAS_RN:1477-68-5,DIVQKHQLANKJQO-UHFFFAOYSA-N,DIVQKHQLANKJQO-UHFFFAOYSA-N,1669,COC1=C(C=CC(=C1)CCN)O,168.1018,[M+H],1,146.9,0.377,0.0026,146.9,1,Organic compounds,Benzenoids,Phenols,Methoxyphenols,4,8
3-Methoxytyrosine,C10H13NO4,300-48-1,CAS_RN:300-48-1,PFDUUKDQEHURQC-UHFFFAOYSA-N,PFDUUKDQEHURQC-UHFFFAOYSA-N,1670,COC1=C(C=CC(=C1)CC(C(=O)O)N)O,232.0595,[M-2H+Na],-1,150.8,0.222,0.0015,150.8,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
3-Methoxytyrosine,C10H13NO4,300-48-1,CAS_RN:300-48-1,PFDUUKDQEHURQC-UHFFFAOYSA-N,PFDUUKDQEHURQC-UHFFFAOYSA-N,1670,COC1=C(C=CC(=C1)CC(C(=O)O)N)O,210.0775,[M-H],-1,148.2,0.222,0.0015,148.2,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
3-Methoxytyrosine,C10H13NO4,300-48-1,CAS_RN:300-48-1,PFDUUKDQEHURQC-UHFFFAOYSA-N,PFDUUKDQEHURQC-UHFFFAOYSA-N,1670,COC1=C(C=CC(=C1)CC(C(=O)O)N)O,212.0927,[M+H],1,153.4,0.332,0.0022,153.4,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
3-Methoxytyrosine,C10H13NO4,300-48-1,CAS_RN:300-48-1,PFDUUKDQEHURQC-UHFFFAOYSA-N,PFDUUKDQEHURQC-UHFFFAOYSA-N,1670,COC1=C(C=CC(=C1)CC(C(=O)O)N)O,234.0734,[M+Na],1,150.4,0.15,0.001,150.4,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
3-Methyglutarate,C6H10O4,626-51-7,CAS_RN:626-51-7,XJMMNTGIMDZPMU-UHFFFAOYSA-N,XJMMNTGIMDZPMU-UHFFFAOYSA-N,12284,CC(CC(=O)O)CC(=O)O,167.0322,[M-2H+Na],-1,133,0.682,0.0051,133,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,4,8
3-Methyglutarate,C6H10O4,626-51-7,CAS_RN:626-51-7,XJMMNTGIMDZPMU-UHFFFAOYSA-N,XJMMNTGIMDZPMU-UHFFFAOYSA-N,12284,CC(CC(=O)O)CC(=O)O,145.0509,[M-H],-1,126.3,0.651,0.0052,126.3,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,4,8
3-Methyglutarate,C6H10O4,626-51-7,CAS_RN:626-51-7,XJMMNTGIMDZPMU-UHFFFAOYSA-N,XJMMNTGIMDZPMU-UHFFFAOYSA-N,12284,CC(CC(=O)O)CC(=O)O,169.0472,[M+Na],1,137.5,0.591,0.0043,137.5,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,8,8
3-Methyl-2-oxindole,C9H9NO,1504-06-9,CAS_RN:1504-06-9,BBZCPUCZKLTAJQ-UHFFFAOYSA-N,BBZCPUCZKLTAJQ-UHFFFAOYSA-N,150923,CC1C2=CC=CC=C2NC1=O,148.0764,[M+H],1,130.8,0.849,0.0065,130.8,1,Organic compounds,Organoheterocyclic compounds,Indoles and derivatives,Indolines,4,8
3-Methyl-2-oxovalerate,C6H10O3,1460-34-0,CAS_RN:1460-34-0,JVQYSWDUAOAHFM-UHFFFAOYSA-N,JVQYSWDUAOAHFM-UHFFFAOYSA-N,47,CCC(C)C(=O)C(=O)O,129.0552,[M-H],-1,127.3,0.551,0.0043,127.3,1,Organic compounds,Organic acids and derivatives,Keto acids and derivatives,Short-chain keto acids and derivatives,4,8
3-Methyl-L-histidine,C7H11N3O2,368-16-1,CAS_RN:368-16-1,JDHILDINMRGULE-LURJTMIESA-N,JDHILDINMRGULE-LURJTMIESA-N,64969,CN1C=NC=C1C[C@@H](C(=O)O)N,168.0773,[M-H],-1,141.1,0.288,0.002,141.1,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",3,7
3-Methyl-L-histidine,C7H11N3O2,368-16-1,CAS_RN:368-16-1,JDHILDINMRGULE-LURJTMIESA-N,JDHILDINMRGULE-LURJTMIESA-N,64969,CN1C=NC=C1C[C@@H](C(=O)O)N,170.0929,[M+H],1,135.7,0.305,0.0022,135.7,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",3,7
3-Methyladenine,C6H7N5,5142-23-4,CAS_RN:5142-23-4,FSASIHFSFGAIJM-UHFFFAOYSA-N,ZPBYVFQJHWLTFB-UHFFFAOYSA-N,135398661,CN1C=NC(=N)C2=C1N=CN2,150.0769,[M+H],1,126.5,0.311,0.0025,126.5,1,Organic compounds,Organoheterocyclic compounds,Imidazopyrimidines,Purines and purine derivatives,4,8
3-Methylcrotonyl-CoA,C26H42N7O17P3S,108347-83-7,CAS_RN:108347-83-7,XFSTZOBMDWRSLY-UHFFFAOYSA-N,BXIPALATIYNHJN-UHFFFAOYSA-N,99,CC(=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)C,870.1328,[M-2H+Na],-1,266.9,0.126,5.00E-04,266.9,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acyl thioesters,4,8
3-Methylcrotonyl-CoA,C26H42N7O17P3S,108347-83-7,CAS_RN:108347-83-7,XFSTZOBMDWRSLY-UHFFFAOYSA-N,BXIPALATIYNHJN-UHFFFAOYSA-N,99,CC(=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)C,848.1509,[M-H],-1,256.4,0.597,0.0023,256.4,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acyl thioesters,4,8
3-Methylcrotonyl-CoA,C26H42N7O17P3S,108347-83-7,CAS_RN:108347-83-7,XFSTZOBMDWRSLY-UHFFFAOYSA-N,BXIPALATIYNHJN-UHFFFAOYSA-N,99,CC(=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)C,850.1612,[M+H],1,256,0.245,0.001,256,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acyl thioesters,4,8
3-Methylhistamine,C6H11N3,36475-47-5,CAS_RN:36475-47-5,CPAGZVLINCPJEH-UHFFFAOYSA-N,CPAGZVLINCPJEH-UHFFFAOYSA-N,69520,CN1C=NC=C1CCN,126.1028,[M+H],1,123.8,0.096,8.00E-04,123.8,1,Organic compounds,Organic nitrogen compounds,Organonitrogen compounds,Amines,4,8
3-Nitro-L-tyrosine,C9H10N2O5,621-44-3,CAS_RN:621-44-3,YLPGTOIOYRQOHV-UHFFFAOYSA-N,YLPGTOIOYRQOHV-UHFFFAOYSA-N,91644,CCCOCCN(C1=C(C=CC=C1CC)CC)C(=O)CCl,247.0337,[M-2H+Na],-1,147.9,0.265,0.0018,147.9,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
3-Nitro-L-tyrosine,C9H10N2O5,621-44-3,CAS_RN:621-44-3,YLPGTOIOYRQOHV-UHFFFAOYSA-N,YLPGTOIOYRQOHV-UHFFFAOYSA-N,91644,CCCOCCN(C1=C(C=CC=C1CC)CC)C(=O)CCl,225.0521,[M-H],-1,149,0.216,0.0014,149,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
3-Nitro-L-tyrosine,C9H10N2O5,621-44-3,CAS_RN:621-44-3,YLPGTOIOYRQOHV-UHFFFAOYSA-N,YLPGTOIOYRQOHV-UHFFFAOYSA-N,91644,CCCOCCN(C1=C(C=CC=C1CC)CC)C(=O)CCl,227.0673,[M+H],1,158.6,0.719,0.0045,158.6,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
3-Nitro-L-tyrosine,C9H10N2O5,621-44-3,CAS_RN:621-44-3,YLPGTOIOYRQOHV-UHFFFAOYSA-N,YLPGTOIOYRQOHV-UHFFFAOYSA-N,91644,CCCOCCN(C1=C(C=CC=C1CC)CC)C(=O)CCl,249.0475,[M+Na],1,154.7,0.374,0.0024,154.7,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
3-Sulfinoalanine,C3H7NO4S,207121-48-0,CAS_RN:207121-48-0,ADVPTQAUNPRNPO-UHFFFAOYSA-N,ADVPTQAUNPRNPO-UHFFFAOYSA-N,109,C(C(C(=O)O)N)S(=O)O,154.0156,[M+H],1,133.4,0.544,0.0041,133.4,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
"3,3',4,4'-Tetrabromodiphenyl ether",C12H6Br4O,93703-48-1,CAS_RN:93703-48-1,RYGLOWMCGZHYRQ-UHFFFAOYSA-N,RYGLOWMCGZHYRQ-UHFFFAOYSA-N,13283771,C1=CC(=C(C=C1OC2=CC(=C(C=C2)Br)Br)Br)Br,418.7918,[M-Br+O],-1,171.5,0.058,3.00E-04,171.5,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Diphenylethers,3,7
"3,3',4,4',5-Pentachlorobiphenyl",C12H5Cl5,57465-28-8,CAS_RN:57465-28-8,REHONNLQRWTIFF-UHFFFAOYSA-N,REHONNLQRWTIFF-UHFFFAOYSA-N,63090,C1=CC(=C(C=C1C2=CC(=C(C(=C2)Cl)Cl)Cl)Cl)Cl,304.9095,[M-Cl+O],-1,163.9,0.058,4.00E-04,163.9,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Biphenyls and derivatives,3,7
"3,3',4,4',5,5'-Hexachlorobiphenyl",C12H4Cl6,32774-16-6,CAS_RN:32774-16-6,ZHLICBPIXDOFFG-UHFFFAOYSA-N,ZHLICBPIXDOFFG-UHFFFAOYSA-N,36231,C1=C(C=C(C(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2)Cl)Cl)Cl,338.8705,[M-Cl+O],-1,169.4,0.207,0.0012,169.4,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Biphenyls and derivatives,3,7
"3,4-Dihydroxy-L-phenylalanine",C9H11NO4,59-92-7,CAS_RN:59-92-7,WTDRDQBEARUVNC-LURJTMIESA-N,WTDRDQBEARUVNC-LURJTMIESA-N,6047,C1=CC(=C(C=C1C[C@@H](C(=O)O)N)O)O,218.044,[M-2H+Na],-1,141.6,0.868,0.0061,141.6,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
"3,4-Dihydroxy-L-phenylalanine",C9H11NO4,59-92-7,CAS_RN:59-92-7,WTDRDQBEARUVNC-LURJTMIESA-N,WTDRDQBEARUVNC-LURJTMIESA-N,6047,C1=CC(=C(C=C1C[C@@H](C(=O)O)N)O)O,196.061,[M-H],-1,142.2,1.617,0.0114,142.2,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",7,"7, 8"
"3,4-Dihydroxy-L-phenylalanine",C9H11NO4,59-92-7,CAS_RN:59-92-7,WTDRDQBEARUVNC-LURJTMIESA-N,WTDRDQBEARUVNC-LURJTMIESA-N,6047,C1=CC(=C(C=C1C[C@@H](C(=O)O)N)O)O,198.0766,[M+H],1,151,2.221,0.0147,151,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",7,"7, 8"
"3,4-Dihydroxy-L-phenylalanine",C9H11NO4,59-92-7,CAS_RN:59-92-7,WTDRDQBEARUVNC-LURJTMIESA-N,WTDRDQBEARUVNC-LURJTMIESA-N,6047,C1=CC(=C(C=C1C[C@@H](C(=O)O)N)O)O,220.0586,[M+Na],1,148.5,1.68,0.0113,148.5,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",7,"7, 8"
"3,4-Dihydroxybenzoate",C7H6O4,99-50-3,CAS_RN:99-50-3,YQUVCSBJEUQKSH-UHFFFAOYSA-N,YQUVCSBJEUQKSH-UHFFFAOYSA-N,72,C1=CC(=C(C=C1C(=O)O)O)O,153.021,[M-H],-1,122.9,0.75,0.0061,122.9,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Benzoic acids and derivatives,4,8
"3,4-Dihydroxymandelate",C8H8O5,775-01-9,CAS_RN:775-01-9,RGHMISIYKIHAJW-UHFFFAOYSA-N,RGHMISIYKIHAJW-UHFFFAOYSA-N,85782,C1=CC(=C(C=C1C(C(=O)O)O)O)O,183.0314,[M-H],-1,137.7,0.58,0.0042,137.7,1,Organic compounds,Benzenoids,Phenols,Benzenediols,4,8
"3,4-Dihydroxyphenylacetate",C8H8O4,102-32-9,CAS_RN:102-32-9,CFFZDZCDUFSOFZ-UHFFFAOYSA-N,CFFZDZCDUFSOFZ-UHFFFAOYSA-N,547,C1=CC(=C(C=C1CC(=O)O)O)O,189.0187,[M-2H+Na],-1,140.4,0.835,0.0059,140.4,1,Organic compounds,Benzenoids,Phenols,Benzenediols,4,8
"3,4-Dihydroxyphenylglycol",C8H10O4,28822-73-3,CAS_RN:28822-73-3,MTVWFVDWRVYDOR-UHFFFAOYSA-N,MTVWFVDWRVYDOR-UHFFFAOYSA-N,91528,C1=CC(=C(C=C1C(CO)O)O)O,151.0402,[M-H-H2O],-1,127.7,0.25,0.002,127.7,1,Organic compounds,Benzenoids,Phenols,Benzenediols,4,8
"3,4-Dihydroxypyridine",C5H5NO2,10182-48-6,CAS_RN:10182-48-6,ZCUUVWCJGRQCMZ-UHFFFAOYSA-N,ZCUUVWCJGRQCMZ-UHFFFAOYSA-N,105085,C1=CNC=C(C1=O)O,112.0399,[M+H],1,125.9,0.803,0.0064,125.9,1,Organic compounds,Organoheterocyclic compounds,Pyridines and derivatives,Hydropyridines,3,7
"3,4,4',5-Tetrachlorobiphenyl",C12H6Cl4,70362-50-4,CAS_RN:70362-50-4,BHWVLZJTVIYLIV-UHFFFAOYSA-N,BHWVLZJTVIYLIV-UHFFFAOYSA-N,51043,C1=CC(=CC=C1C2=CC(=C(C(=C2)Cl)Cl)Cl)Cl,270.9484,[M-Cl+O],-1,158,0.115,7.00E-04,158,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Biphenyls and derivatives,3,7
"3,5-Dibromo-1-tyrosine",C9H9Br2NO3,300-38-9,CAS_RN:300-38-9,COESHZUDRKCEPA-ZETCQYMHSA-N,COESHZUDRKCEPA-ZETCQYMHSA-N,67532,C1=C(C=C(C(=C1Br)O)Br)C[C@@H](C(=O)O)N,335.8871,[M-H],-1,155.1,0.1,6.00E-04,155.1,1,Organic compounds,Lipids and lipid-like molecules,Prenol lipids,Triterpenoids,3,7
"3,5-Dibromo-1-tyrosine",C9H9Br2NO3,300-38-9,CAS_RN:300-38-9,COESHZUDRKCEPA-ZETCQYMHSA-N,COESHZUDRKCEPA-ZETCQYMHSA-N,67532,C1=C(C=C(C(=C1Br)O)Br)C[C@@H](C(=O)O)N,337.9027,[M+H],1,167.5,0.766,0.0046,167.5,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",3,7
"3,5-Dibromo-1-tyrosine",C9H9Br2NO3,300-38-9,CAS_RN:300-38-9,COESHZUDRKCEPA-ZETCQYMHSA-N,COESHZUDRKCEPA-ZETCQYMHSA-N,67532,C1=C(C=C(C(=C1Br)O)Br)C[C@@H](C(=O)O)N,359.8847,[M+Na],1,161.7,0.735,0.0045,161.7,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",3,7
"3,5-Diiodo-L-thryonine",C15H13I2NO4,1041-01-6,CAS_RN:1041-01-6,ZHSOTLOTTDYIIK-ZDUSSCGKSA-N,ZHSOTLOTTDYIIK-ZDUSSCGKSA-N,92859,C1=CC(=CC=C1O)OC2=C(C=C(C=C2I)C[C@@H](C(=O)O)N)I,523.8904,[M-H],-1,188.2,0.191,0.001,188.2,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
"3,5-Diiodo-L-thryonine",C15H13I2NO4,1041-01-6,CAS_RN:1041-01-6,ZHSOTLOTTDYIIK-ZDUSSCGKSA-N,ZHSOTLOTTDYIIK-ZDUSSCGKSA-N,92859,C1=CC(=CC=C1O)OC2=C(C=C(C=C2I)C[C@@H](C(=O)O)N)I,525.8993,[M+H],1,198.4,0.15,8.00E-04,198.4,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
"3,5-Diiodo-L-thryonine",C15H13I2NO4,1041-01-6,CAS_RN:1041-01-6,ZHSOTLOTTDYIIK-ZDUSSCGKSA-N,ZHSOTLOTTDYIIK-ZDUSSCGKSA-N,92859,C1=CC(=CC=C1O)OC2=C(C=C(C=C2I)C[C@@H](C(=O)O)N)I,547.8813,[M+Na],1,189.2,0.427,0.0023,189.2,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
"3,5-Diiodo-L-tyrosine",C9H9I2NO3,18835-59-1,CAS_RN:18835-59-1,NYPYHUZRZVSYKL-UHFFFAOYSA-N,NYPYHUZRZVSYKL-UHFFFAOYSA-N,6181,C1=C(C=C(C(=C1I)O)I)CC(C(=O)O)N,431.8624,[M-H],-1,159.4,0.141,9.00E-04,159.4,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
"3,5-Diiodo-L-tyrosine",C9H9I2NO3,18835-59-1,CAS_RN:18835-59-1,NYPYHUZRZVSYKL-UHFFFAOYSA-N,NYPYHUZRZVSYKL-UHFFFAOYSA-N,6181,C1=C(C=C(C(=C1I)O)I)CC(C(=O)O)N,433.8758,[M+H],1,171.4,0.655,0.0038,171.4,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
"3,5-Diiodo-L-tyrosine",C9H9I2NO3,18835-59-1,CAS_RN:18835-59-1,NYPYHUZRZVSYKL-UHFFFAOYSA-N,NYPYHUZRZVSYKL-UHFFFAOYSA-N,6181,C1=C(C=C(C(=C1I)O)I)CC(C(=O)O)N,455.8561,[M+Na],1,165.2,0.096,6.00E-04,165.2,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
"3,6-Dimethylphenanthrene",C16H14,1576-67-6,CAS_RN:1576-67-6,OMIBPZBOAJFEJS-UHFFFAOYSA-N,OMIBPZBOAJFEJS-UHFFFAOYSA-N,15304,CC1=CC2=C(C=C1)C=CC3=C2C=C(C=C3)C,206.1095,[M*],1,142.8,0.541,0.0038,142.8,1,Organic compounds,Benzenoids,Phenanthrenes and derivatives,NA,3,7
"3,6-Dimethylphenanthrene",C16H14,1576-67-6,CAS_RN:1576-67-6,OMIBPZBOAJFEJS-UHFFFAOYSA-N,OMIBPZBOAJFEJS-UHFFFAOYSA-N,15304,CC1=CC2=C(C=C1)C=CC3=C2C=C(C=C3)C,207.1174,[M+H],1,143.9,0.411,0.0029,143.9,1,Organic compounds,Benzenoids,Phenanthrenes and derivatives,NA,3,7
4-Acetamidobutanoate,C6H11NO3,3025-96-5,CAS_RN:3025-96-5,UZTFMUBKZQVKLK-UHFFFAOYSA-N,UZTFMUBKZQVKLK-UHFFFAOYSA-N,18189,CC(=O)NCCCC(=O)O,144.0663,[M-H],-1,131.2,0.714,0.0054,131.2,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
4-Acetamidobutanoate,C6H11NO3,3025-96-5,CAS_RN:3025-96-5,UZTFMUBKZQVKLK-UHFFFAOYSA-N,UZTFMUBKZQVKLK-UHFFFAOYSA-N,18189,CC(=O)NCCCC(=O)O,168.0612,[M+Na],1,135.7,0.082,6.00E-04,135.7,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
4-Aminobenzoate,C7H7NO2,150-13-0,CAS_RN:150-13-0,ALYNCZNDIQEVRV-UHFFFAOYSA-N,ALYNCZNDIQEVRV-UHFFFAOYSA-N,978,C1=CC(=CC=C1C(=O)O)N,138.0559,[M+H],1,127.3,0.685,0.0054,127.3,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Benzoic acids and derivatives,4,8
4-Coumarate,C9H8O3,501-98-4,CAS_RN:501-98-4,NGSWKAQJJWESNS-ZZXKWVIFSA-N,NGSWKAQJJWESNS-ZZXKWVIFSA-N,637542,C1=CC(=CC=C1/C=C/C(=O)O)O,163.0402,[M-H],-1,131.3,0.47,0.0036,131.3,1,Organic compounds,Phenylpropanoids and polyketides,Cinnamic acids and derivatives,Hydroxycinnamic acids and derivatives,4,8
4-Guanidinobutanoate,C5H11N3O2,463-00-3 ,CAS_RN:463-00-3 ,TUHVEAJXIMEOSA-UHFFFAOYSA-N,TUHVEAJXIMEOSA-UHFFFAOYSA-N,500,C(CC(=O)O)CN=C(N)N,146.0918,[M+H],1,129.9,0.311,0.0024,129.9,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
4-Hydroxy-2-chlorobiphenyl ,C12H9ClO,23719-22-4,CAS_RN:23719-22-4,MXORDJXBRHNWBE-UHFFFAOYSA-N,MXORDJXBRHNWBE-UHFFFAOYSA-N,79688,C1=CC=C(C=C1)C2=C(C=C(C=C2)O)Cl,203.0264,[M-H],-1,147,0.1,7.00E-04,147,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Biphenyls and derivatives,3,7
"4-Hydroxy-2,2',4',6'-tetrachlorobiphenyl ",C12H6Cl4O,150304-08-8,CAS_RN:150304-08-8,QNOGRXAVIRHWCY-UHFFFAOYSA-N,QNOGRXAVIRHWCY-UHFFFAOYSA-N,153963,C1=CC(=C(C=C1O)Cl)C2=C(C=C(C=C2Cl)Cl)Cl,304.9095,[M-H],-1,162.7,0.058,4.00E-04,162.7,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Biphenyls and derivatives,3,7
"4-Hydroxy-2,2',5'-trichlorobiphenyl",C12H7Cl3O,53905-33-2,CAS_RN:53905-33-2,BOMKFRARJMTKCQ-UHFFFAOYSA-N,BOMKFRARJMTKCQ-UHFFFAOYSA-N,119106,C1=CC(=C(C=C1O)Cl)C2=C(C=CC(=C2)Cl)Cl,270.9484,[M-H],-1,158.4,0.1,6.00E-04,158.4,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Biphenyls and derivatives,3,7
"4-Hydroxy-2',3,3',4',5,5'-hexachlorobiphenyl ",C12H4Cl6O,158076-63-2,CAS_RN:158076-63-2,PZAKBNHYWBSZAF-UHFFFAOYSA-N,PZAKBNHYWBSZAF-UHFFFAOYSA-N,178005,C1=C(C=C(C(=C1Cl)O)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl,372.8315,[M-H],-1,174.7,0.1,6.00E-04,174.7,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Biphenyls and derivatives,3,7
"4-Hydroxy-2',3,3',4',5'-pentachlorobiphenyl",C12H5Cl5O,192190-09-3,CAS_RN:192190-09-3,CGAILIYIKMFHPA-UHFFFAOYSA-N,CGAILIYIKMFHPA-UHFFFAOYSA-N,644180,C1=CC(=C(C=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl)O,338.8705,[M-H],-1,169.4,0.152,9.00E-04,169.4,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Biphenyls and derivatives,3,7
"4-Hydroxy-2',3,3',5,5',6'-hexachlorobiphenyl",C12H4Cl6O,158076-62-1,CAS_RN:158076-62-1,GBRSRHQBVBUJCF-UHFFFAOYSA-N,GBRSRHQBVBUJCF-UHFFFAOYSA-N,178004,C1=CC(=C(C(=C1C2=CC(=C(C(=C2Cl)Cl)O)Cl)Cl)Cl)Cl,372.8315,[M-H],-1,175.1,0.173,0.001,175.1,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Biphenyls and derivatives,3,7
"4-Hydroxy-2',3',4',5'-tetrachlorobiphenyl",C12H6Cl4O,67651-34-7,CAS_RN:67651-34-7,RESKVBRHSNTJNG-UHFFFAOYSA-N,RESKVBRHSNTJNG-UHFFFAOYSA-N,105101,C1=CC(=CC=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)O,304.9095,[M-H],-1,163.1,0.058,4.00E-04,163.1,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Biphenyls and derivatives,3,7
"4-Hydroxy-2',3',5',6'-tetrachlorobiphenyl ",C12H6Cl4O,14962-32-4,CAS_RN:14962-32-4,KFRNOFIZNYHJDX-UHFFFAOYSA-N,KFRNOFIZNYHJDX-UHFFFAOYSA-N,181087,C1=CC(=CC=C1C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)O,304.9095,[M-H],-1,163.4,0.304,0.0019,163.4,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Biphenyls and derivatives,3,7
"4-Hydroxy-2',4',6'-trichlorobiphenyl ",C12H7Cl3O,14962-28-8,CAS_RN:14962-28-8,LTQJFLVGNGVJCX-UHFFFAOYSA-N,LTQJFLVGNGVJCX-UHFFFAOYSA-N,105036,C1=CC(=CC=C1C2=C(C=C(C=C2Cl)Cl)Cl)O,270.9484,[M-H],-1,159.3,0.058,4.00E-04,159.3,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Biphenyls and derivatives,3,7
"4-Hydroxy-2',5'-dichlorobiphenyl ",C12H8Cl2O,53905-28-5,CAS_RN:53905-28-5,BTORSXCJJIWNIS-UHFFFAOYSA-N,BTORSXCJJIWNIS-UHFFFAOYSA-N,91653,C1=CC(=CC=C1C2=C(C=CC(=C2)Cl)Cl)O,236.9874,[M-H],-1,152.6,0.115,8.00E-04,152.6,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Biphenyls and derivatives,3,7
4-Hydroxy-3-chlorobiphenyl ,C12H9ClO,92-04-6,CAS_RN:92-04-6,BZWMYDJJDBFAPE-UHFFFAOYSA-N,BZWMYDJJDBFAPE-UHFFFAOYSA-N,7074,C1=CC=C(C=C1)C2=CC(=C(C=C2)O)Cl,203.0264,[M-H],-1,146,0.152,0.001,146,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Biphenyls and derivatives,3,7
"4-Hydroxy-3,5-dichlorobiphenyl ",C12H8Cl2O,1137-59-3,CAS_RN:1137-59-3,HHFXDKAXCKUSIV-UHFFFAOYSA-N,HHFXDKAXCKUSIV-UHFFFAOYSA-N,70820,C1=CC=C(C=C1)C2=CC(=C(C(=C2)Cl)O)Cl,236.9874,[M-H],-1,150.9,0.152,0.001,150.9,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Biphenyls and derivatives,3,7
4-Hydroxy-4'-chlorobiphenyl ,C12H9ClO,28034-99-3,CAS_RN:28034-99-3,ICVFJPSNAUMFCW-UHFFFAOYSA-N,ICVFJPSNAUMFCW-UHFFFAOYSA-N,91589,C1=CC(=CC=C1C2=CC=C(C=C2)Cl)O,203.0264,[M-H],-1,147.8,0.567,0.0038,147.8,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Biphenyls and derivatives,3,7
4-Hydroxybenzoate,C7H6O3,99-96-7,CAS_RN:99-96-7,FJKROLUGYXJWQN-UHFFFAOYSA-N,FJKROLUGYXJWQN-UHFFFAOYSA-N,135,C1=CC(=CC=C1C(=O)O)O,137.0259,[M-H],-1,121.6,0.826,0.0068,121.6,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Benzoic acids and derivatives,4,8
4-Hydroxybenzoate,C7H6O2,123-08-0,CAS_RN:123-08-0,RGHHSNMVTDWUBI-UHFFFAOYSA-N,RGHHSNMVTDWUBI-UHFFFAOYSA-N,126,C1=CC(=CC=C1C=O)O,121.0305,[M-H],-1,121.6,0.826,0.0068,121.6,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbonyl compounds,4,8
4-Hydroxyphenylacetic Acid,C8H8O3,156-38-7,CAS_RN:156-38-7,XQXPVVBIMDBYFF-UHFFFAOYSA-N,XQXPVVBIMDBYFF-UHFFFAOYSA-N,127,C1=CC(=CC=C1CC(=O)O)O,151.0395,[M-H],-1,128.9,0.688,0.0053,128.9,1,Organic compounds,Benzenoids,Phenols,1-hydroxy-2-unsubstituted benzenoids,4,7
4-Hydroxyphenylpyruvic Acid,C9H8O4,156-39-8,CAS_RN:156-39-8,KKADPXVIOXHVKN-UHFFFAOYSA-N,KKADPXVIOXHVKN-UHFFFAOYSA-N,979,C1=CC(=CC=C1CC(=O)C(=O)O)O,179.0344,[M-H],-1,147.1,0.252,0.0017,147.1,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Phenylpyruvic acid derivatives,3,7
4-Imidazoleacetate,C5H6N2O2,3251-69-2,CAS_RN:3251-69-2,MWHLCFYPFGFBQO-UHFFFAOYSA-N,PRJKNHOMHKJCEJ-UHFFFAOYSA-N,96215,C1=C(NC=N1)CC(=O)O,127.0501,[M+H],1,124,0.173,0.0014,124,1,Organic compounds,Organoheterocyclic compounds,Azoles,Imidazoles,4,8
4-Methylcatechol,C7H8O2,452-86-8,CAS_RN:452-86-8,ZBCATMYQYDCTIZ-UHFFFAOYSA-N,ZBCATMYQYDCTIZ-UHFFFAOYSA-N,9958,CC1=CC(=C(C=C1)O)O,123.0443,[M-H],-1,121.5,0.834,0.0069,121.5,1,Organic compounds,Benzenoids,Phenols,Benzenediols,4,8
4-Pyridoxate,C8H9NO4,82-82-6,CAS_RN:82-82-6,HXACOUQIXZGNBF-UHFFFAOYSA-N,HXACOUQIXZGNBF-UHFFFAOYSA-N,6723,CC1=NC=C(C(=C1O)C(=O)O)CO,182.0452,[M-H],-1,130.9,0.591,0.0045,130.9,1,Organic compounds,Organoheterocyclic compounds,Pyridines and derivatives,Pyridinecarboxylic acids and derivatives,4,8
4-Pyridoxate,C8H9NO4,82-82-6,CAS_RN:82-82-6,HXACOUQIXZGNBF-UHFFFAOYSA-N,HXACOUQIXZGNBF-UHFFFAOYSA-N,6723,CC1=NC=C(C(=C1O)C(=O)O)CO,184.0586,[M+H],1,136,0.611,0.0045,136,1,Organic compounds,Organoheterocyclic compounds,Pyridines and derivatives,Pyridinecarboxylic acids and derivatives,6,"7, 8"
4-Pyridoxate,C8H9NO4,82-82-6,CAS_RN:82-82-6,HXACOUQIXZGNBF-UHFFFAOYSA-N,HXACOUQIXZGNBF-UHFFFAOYSA-N,6723,CC1=NC=C(C(=C1O)C(=O)O)CO,222.015,[M+K],1,147.6,0.519,0.0035,147.6,1,Organic compounds,Organoheterocyclic compounds,Pyridines and derivatives,Pyridinecarboxylic acids and derivatives,4,8
4-Pyridoxate,C8H9NO4,82-82-6,CAS_RN:82-82-6,HXACOUQIXZGNBF-UHFFFAOYSA-N,HXACOUQIXZGNBF-UHFFFAOYSA-N,6723,CC1=NC=C(C(=C1O)C(=O)O)CO,206.0401,[M+Na],1,150.6,0.52,0.0035,150.6,1,Organic compounds,Organoheterocyclic compounds,Pyridines and derivatives,Pyridinecarboxylic acids and derivatives,7,"7, 8"
4-Quinolinecarboxylate,C10H7NO2,486-74-8,CAS_RN:486-74-8,VQMSRUREDGBWKT-UHFFFAOYSA-N,VQMSRUREDGBWKT-UHFFFAOYSA-N,10243,C1=CC=C2C(=C1)C(=CC=N2)C(=O)O,172.0396,[M-H],-1,134.6,0.555,0.0041,134.6,1,Organic compounds,Organoheterocyclic compounds,Quinolines and derivatives,NA,4,8
4-Quinolinecarboxylate,C10H7NO2,486-74-8,CAS_RN:486-74-8,VQMSRUREDGBWKT-UHFFFAOYSA-N,VQMSRUREDGBWKT-UHFFFAOYSA-N,10243,C1=CC=C2C(=C1)C(=CC=N2)C(=O)O,174.0544,[M+H],1,133.5,0.297,0.0022,133.5,1,Organic compounds,Organoheterocyclic compounds,Quinolines and derivatives,NA,4,8
"4,6-Dioxoheptanoic Acid",C7H10O4,51568-18-4,CAS_RN:51568-18-4,KRFBMPVGAYGGJE-UHFFFAOYSA-N,KRFBMPVGAYGGJE-UHFFFAOYSA-N,160921,COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)O)OC)O,157.0501,[M-H],-1,131,0.209,0.0016,131,1,Organic compounds,Organic acids and derivatives,Keto acids and derivatives,Medium-chain keto acids and derivatives,3,7
"4,6-Dioxoheptanoic Acid",C7H10O4,51568-18-4,CAS_RN:51568-18-4,KRFBMPVGAYGGJE-UHFFFAOYSA-N,KRFBMPVGAYGGJE-UHFFFAOYSA-N,160921,COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)O)OC)O,181.0477,[M+Na],1,138.6,0.83,0.006,138.6,1,Organic compounds,Organic acids and derivatives,Keto acids and derivatives,Medium-chain keto acids and derivatives,3,7
"4'-Hydroxy-2,2',3,3',4,5,5'-heptachlorobiphenyl",C12H3Cl7O,158076-64-3,CAS_RN:158076-64-3,NMAGXCAAKZMNOI-UHFFFAOYSA-N,NMAGXCAAKZMNOI-UHFFFAOYSA-N,178006,C1=C(C(=C(C(=C1Cl)O)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl,406.7925,[M-H],-1,179.8,0.251,0.0014,179.8,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Biphenyls and derivatives,3,7
5-7-dihydroxy-3-4-5-trimethoxyflavone,C18H16O7,18103-42-9,CAS_RN:18103-42-9,CPCPHNWWTJLXKQ-UHFFFAOYSA-N,CPCPHNWWTJLXKQ-UHFFFAOYSA-N,5379265,COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O)O,343.0818,[M-H],-1,191,1.043,0.0055,191,1,Organic compounds,Phenylpropanoids and polyketides,Flavonoids,O-methylated flavonoids,3,7
5-Aminolevulinate,C5H9NO3,1951-02-9,CAS_RN:1951-02-9,ZGXJTSGNIOSYLO-UHFFFAOYSA-N,ZGXJTSGNIOSYLO-UHFFFAOYSA-N,137,C(CC(=O)O)C(=O)CN,132.0652,[M+H],1,130.7,0.05,4.00E-04,130.7,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
5-Hydroxy-L-tryptophan,C11H12N2O3,1950-08-9,CAS_RN:1950-08-9,LDCYZAJDBXYCGN-VIFPVBQESA-N,LDCYZAJDBXYCGN-VIFPVBQESA-N,439280,C1=CC2=C(C=C1O)C(=CN2)C[C@@H](C(=O)O)N,241.06,[M-2H+Na],-1,149.8,0.356,0.0024,149.8,1,Organic compounds,Organoheterocyclic compounds,Indoles and derivatives,Tryptamines and derivatives,4,8
5-Hydroxy-L-tryptophan,C11H12N2O3,1950-08-9,CAS_RN:1950-08-9,LDCYZAJDBXYCGN-VIFPVBQESA-N,LDCYZAJDBXYCGN-VIFPVBQESA-N,439280,C1=CC2=C(C=C1O)C(=CN2)C[C@@H](C(=O)O)N,219.077,[M-H],-1,147,0.34,0.0023,147,1,Organic compounds,Organoheterocyclic compounds,Indoles and derivatives,Tryptamines and derivatives,4,8
5-Hydroxy-L-tryptophan,C11H12N2O3,1950-08-9,CAS_RN:1950-08-9,LDCYZAJDBXYCGN-VIFPVBQESA-N,LDCYZAJDBXYCGN-VIFPVBQESA-N,439280,C1=CC2=C(C=C1O)C(=CN2)C[C@@H](C(=O)O)N,219.078,[M-H],-1,151.9,0.483,0.0032,151.9,2,Organic compounds,Organoheterocyclic compounds,Indoles and derivatives,Tryptamines and derivatives,7,"7, 8"
5-Hydroxy-L-tryptophan,C11H12N2O3,1950-08-9,CAS_RN:1950-08-9,LDCYZAJDBXYCGN-VIFPVBQESA-N,LDCYZAJDBXYCGN-VIFPVBQESA-N,439280,C1=CC2=C(C=C1O)C(=CN2)C[C@@H](C(=O)O)N,221.092,[M+H],1,155.6,1.246,0.008,155.6,1,Organic compounds,Organoheterocyclic compounds,Indoles and derivatives,Tryptamines and derivatives,7,"7, 8"
5-Hydroxy-L-tryptophan,C11H12N2O3,1950-08-9,CAS_RN:1950-08-9,LDCYZAJDBXYCGN-VIFPVBQESA-N,LDCYZAJDBXYCGN-VIFPVBQESA-N,439280,C1=CC2=C(C=C1O)C(=CN2)C[C@@H](C(=O)O)N,367.0794,[M+Na],1,153.6,1.184,0.0077,153.6,1,Organic compounds,Organoheterocyclic compounds,Indoles and derivatives,Tryptamines and derivatives,7,"7, 8"
5-Hydroxyindoleacetate,C10H9NO3,54-16-0,CAS_RN:54-16-0,DUUGKQCEGZLZNO-UHFFFAOYSA-N,DUUGKQCEGZLZNO-UHFFFAOYSA-N,1826,C1=CC2=C(C=C1O)C(=CN2)CC(=O)O,190.0503,[M-H],-1,137.3,0.294,0.0021,137.3,1,Organic compounds,Organoheterocyclic compounds,Indoles and derivatives,Indolyl carboxylic acids and derivatives,4,8
5-Hydroxyindoleacetate,C10H9NO3,54-16-0,CAS_RN:54-16-0,DUUGKQCEGZLZNO-UHFFFAOYSA-N,DUUGKQCEGZLZNO-UHFFFAOYSA-N,1826,C1=CC2=C(C=C1O)C(=CN2)CC(=O)O,192.0664,[M+H],1,141.1,0.292,0.0021,141.1,1,Organic compounds,Organoheterocyclic compounds,Indoles and derivatives,Indolyl carboxylic acids and derivatives,4,8
5-Hydroxyindoleacetate,C10H9NO3,54-16-0,CAS_RN:54-16-0,DUUGKQCEGZLZNO-UHFFFAOYSA-N,DUUGKQCEGZLZNO-UHFFFAOYSA-N,1826,C1=CC2=C(C=C1O)C(=CN2)CC(=O)O,214.0468,[M+Na],1,148.6,0.408,0.0027,148.6,1,Organic compounds,Organoheterocyclic compounds,Indoles and derivatives,Indolyl carboxylic acids and derivatives,4,8
5-Hydroxylysine,C6H14N2O3,13204-98-3,CAS_RN:13204-98-3,MJXVOTKVFFAZQJ-UHFFFAOYSA-N,YSMODUONRAFBET-UHFFFAOYSA-N,1029,C(CC(C(=O)O)N)C(CN)O,161.0933,[M-H],-1,134.2,0.387,0.0029,134.2,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
5-Hydroxylysine,C6H14N2O3,13204-98-3,CAS_RN:13204-98-3,MJXVOTKVFFAZQJ-UHFFFAOYSA-N,YSMODUONRAFBET-UHFFFAOYSA-N,1029,C(CC(C(=O)O)N)C(CN)O,163.1076,[M+H],1,135,0.25,0.0019,135,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
5-Hydroxylysine,C6H14N2O3,13204-98-3,CAS_RN:13204-98-3,MJXVOTKVFFAZQJ-UHFFFAOYSA-N,YSMODUONRAFBET-UHFFFAOYSA-N,1029,C(CC(C(=O)O)N)C(CN)O,185.0896,[M+Na],1,137.7,0.173,0.0013,137.7,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
5-Hydroxymethyluracil,C5H6N2O3,4433-40-3,CAS_RN:4433-40-3,JDBGXEHEIRGOBU-UHFFFAOYSA-N,JDBGXEHEIRGOBU-UHFFFAOYSA-N,78168,C1=C(C(=O)NC(=O)N1)CO,141.03,[M-H],-1,124.1,0.116,9.00E-04,124.1,1,Organic compounds,Organoheterocyclic compounds,Diazines,Pyrimidines and pyrimidine derivatives,3,7
5-Hydroxymethyluracil,C5H6N2O3,4433-40-3,CAS_RN:4433-40-3,JDBGXEHEIRGOBU-UHFFFAOYSA-N,JDBGXEHEIRGOBU-UHFFFAOYSA-N,78168,C1=C(C(=O)NC(=O)N1)CO,165.0276,[M+Na],1,141.2,0.915,0.0065,141.2,1,Organic compounds,Organoheterocyclic compounds,Diazines,Pyrimidines and pyrimidine derivatives,3,7
5-iPF2alpha-VI,C20H34O5,180469-63-0,CAS_RN:180469-63-0,RZCPXIZGLPAGEV-UHFFFAOYSA-N,RZCPXIZGLPAGEV-UHFFFAOYSA-N,53394198,CCCCCC=CCC1C(CC(C1C=CC(CCCC(=O)O)O)O)O,353.2328,[M-H],-1,194.3,0.415,0.0021,194.3,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Eicosanoids,3,7
5-iPF2alpha-VI,C20H34O5,180469-63-0,CAS_RN:180469-63-0,RZCPXIZGLPAGEV-UHFFFAOYSA-N,RZCPXIZGLPAGEV-UHFFFAOYSA-N,53394198,CCCCCC=CCC1C(CC(C1C=CC(CCCC(=O)O)O)O)O,377.2304,[M+Na],1,204.2,0.597,0.0029,204.2,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Eicosanoids,3,7
5-Methylcytidine,C10H15N3O5,2140-61-6,CAS_RN:2140-61-6,ZAYHVCMSTBRABG-JXOAFFINSA-N,ZAYHVCMSTBRABG-JXOAFFINSA-N,92918,CC1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O,256.0933,[M-H],-1,159.9,0.437,0.0027,159.9,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleosides,NA,3,7
5-Methylcytidine,C10H15N3O5,2140-61-6,CAS_RN:2140-61-6,ZAYHVCMSTBRABG-JXOAFFINSA-N,ZAYHVCMSTBRABG-JXOAFFINSA-N,92918,CC1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O,258.109,[M+H],1,156.5,0.791,0.0051,156.5,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleosides,NA,3,7
5-Methylcytidine,C10H15N3O5,2140-61-6,CAS_RN:2140-61-6,ZAYHVCMSTBRABG-JXOAFFINSA-N,ZAYHVCMSTBRABG-JXOAFFINSA-N,92918,CC1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O,280.0909,[M+Na],1,167.9,1.412,0.0084,167.9,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleosides,NA,3,7
5-Methylcytosine,C5H7N3O,58366-64-6,CAS_RN:58366-64-6,LRSASMSXMSNRBT-UHFFFAOYSA-N,LRSASMSXMSNRBT-UHFFFAOYSA-N,65040,CC1=C(NC(=O)N=C1)N,126.0671,[M+H],1,121.1,0.206,0.0017,121.1,1,Organic compounds,Organoheterocyclic compounds,Diazines,Pyrimidines and pyrimidine derivatives,4,8
5-Methylcytosine,C5H7N3O,58366-64-6,CAS_RN:58366-64-6,LRSASMSXMSNRBT-UHFFFAOYSA-N,LRSASMSXMSNRBT-UHFFFAOYSA-N,65040,CC1=C(NC(=O)N=C1)N,126.0671,[M+H],1,125.7,0.512,0.0041,125.7,2,Organic compounds,Organoheterocyclic compounds,Diazines,Pyrimidines and pyrimidine derivatives,4,8
5-Methylcytosine,C5H7N3O,58366-64-6,CAS_RN:58366-64-6,LRSASMSXMSNRBT-UHFFFAOYSA-N,LRSASMSXMSNRBT-UHFFFAOYSA-N,65040,CC1=C(NC(=O)N=C1)N,148.0475,[M+Na],1,135.7,0.408,0.003,135.7,1,Organic compounds,Organoheterocyclic compounds,Diazines,Pyrimidines and pyrimidine derivatives,4,8
5-Methyltetrahydrofolate,C20H25N7O6,68792-52-9,CAS_RN:68792-52-9,KKIWVYLOTHCGRV-UHFFFAOYSA-L,ZNOVTXRBGFNYRX-UHFFFAOYSA-N,135402010,CN1C(CNC2=C1C(=O)NC(=N2)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O,458.1781,[M-H],-1,197.8,0,0,197.8,1,Organic compounds,Organoheterocyclic compounds,Pteridines and derivatives,Pterins and derivatives,3,7
5-Methyltetrahydrofolate,C20H25N7O6,68792-52-9,CAS_RN:68792-52-9,KKIWVYLOTHCGRV-UHFFFAOYSA-L,ZNOVTXRBGFNYRX-UHFFFAOYSA-N,135402010,CN1C(CNC2=C1C(=O)NC(=N2)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O,460.1938,[M+H],1,194.7,0.588,0.003,194.7,1,Organic compounds,Organoheterocyclic compounds,Pteridines and derivatives,Pterins and derivatives,3,7
5-Methyltetrahydrofolate,C20H25N7O6,68792-52-9,CAS_RN:68792-52-9,KKIWVYLOTHCGRV-UHFFFAOYSA-L,ZNOVTXRBGFNYRX-UHFFFAOYSA-N,135402010,CN1C(CNC2=C1C(=O)NC(=N2)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O,482.1757,[M+Na],1,197.7,0.576,0.0029,197.7,1,Organic compounds,Organoheterocyclic compounds,Pteridines and derivatives,Pterins and derivatives,3,7
5-Methyltetrahydrofolic Acid,C20H25N7O6,134-35-0,CAS_RN:134-35-0,ZNOVTXRBGFNYRX-STQMWFEESA-N,ZNOVTXRBGFNYRX-STQMWFEESA-N,135398561,CN1[C@H](CNC2=C1C(=O)NC(=N2)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O,458.1798,[M-H],-1,199.8,0.865,0.0043,199.8,1,Organic compounds,Organoheterocyclic compounds,Pteridines and derivatives,Pterins and derivatives,6,6
5-Methyltetrahydrofolic Acid,C20H25N7O6,134-35-0,CAS_RN:134-35-0,ZNOVTXRBGFNYRX-STQMWFEESA-N,ZNOVTXRBGFNYRX-STQMWFEESA-N,135398561,CN1[C@H](CNC2=C1C(=O)NC(=N2)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O,460.1939,[M+H],1,197.3,0.258,0.0013,197.3,1,Organic compounds,Organoheterocyclic compounds,Pteridines and derivatives,Pterins and derivatives,6,6
"5,12-Naphthacene Quinone",C18H10O2,1090-13-7,CAS_RN:1090-13-7,LZPBKINTWROMEA-UHFFFAOYSA-N,LZPBKINTWROMEA-UHFFFAOYSA-N,14160,C1=CC=C2C=C3C(=CC2=C1)C(=O)C4=CC=CC=C4C3=O,259.0759,[M+H],1,155.7,1.25,0.008,155.7,1,Organic compounds,Organoheterocyclic compounds,Quinolines and derivatives,Benzoquinolines,3,7
"5,6-Dimethylbenzimidazole",C9H10N2,582-60-5,CAS_RN:582-60-5,LJUQGASMPRMWIW-UHFFFAOYSA-N,LJUQGASMPRMWIW-UHFFFAOYSA-N,675,CC1=CC2=C(C=C1C)N=CN2,145.0762,[M-H],-1,130,0.234,0.0018,130,1,Organic compounds,Organoheterocyclic compounds,Benzimidazoles,NA,4,8
"5,6-Dimethylbenzimidazole",C9H10N2,582-60-5,CAS_RN:582-60-5,LJUQGASMPRMWIW-UHFFFAOYSA-N,LJUQGASMPRMWIW-UHFFFAOYSA-N,675,CC1=CC2=C(C=C1C)N=CN2,147.0913,[M+H],1,130.4,0.331,0.0025,130.4,1,Organic compounds,Organoheterocyclic compounds,Benzimidazoles,NA,4,8
"5,7-Dihydroxy-3,4,5-trimethoxyflavone",C18H16O7,18103-42-9,CAS_RN:18103-42-9,CPCPHNWWTJLXKQ-UHFFFAOYSA-N,CPCPHNWWTJLXKQ-UHFFFAOYSA-N,5379265,COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O)O,345.0974,[M+H],1,184.4,0.353,0.0019,184.4,1,Organic compounds,Phenylpropanoids and polyketides,Flavonoids,O-methylated flavonoids,3,7
"5,7-Dihydroxy-3,4,5-trimethoxyflavone",C18H16O7,18103-42-9,CAS_RN:18103-42-9,CPCPHNWWTJLXKQ-UHFFFAOYSA-N,CPCPHNWWTJLXKQ-UHFFFAOYSA-N,5379265,COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O)O,367.0794,[M+Na],1,208.7,0.406,0.0019,208.7,1,Organic compounds,Phenylpropanoids and polyketides,Flavonoids,O-methylated flavonoids,3,7
5'-Deoxyadenosine,C10H13N5O3,4754-39-6,CAS_RN:4754-39-6,XGYIMTFOTBMPFP-KQYNXXCUSA-N,XGYIMTFOTBMPFP-KQYNXXCUSA-N,439182,C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O,250.0947,[M-H],-1,154.9,0.231,0.0015,154.9,1,Organic compounds,"Nucleosides, nucleotides, and analogues",5'-deoxyribonucleosides,NA,4,8
5'-Deoxyadenosine,C10H13N5O3,4754-39-6,CAS_RN:4754-39-6,XGYIMTFOTBMPFP-KQYNXXCUSA-N,XGYIMTFOTBMPFP-KQYNXXCUSA-N,439182,C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O,252.108,[M+H],1,152.3,0.096,6.00E-04,152.3,1,Organic compounds,"Nucleosides, nucleotides, and analogues",5'-deoxyribonucleosides,NA,4,"7, 8"
5'-Deoxyadenosine,C10H13N5O3,4754-39-6,CAS_RN:4754-39-6,XGYIMTFOTBMPFP-KQYNXXCUSA-N,XGYIMTFOTBMPFP-KQYNXXCUSA-N,439182,C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O,252.108,[M+H],1,159.6,1.507,0.0094,159.6,2,Organic compounds,"Nucleosides, nucleotides, and analogues",5'-deoxyribonucleosides,NA,7,8
5'-Deoxyadenosine,C10H13N5O3,4754-39-6,CAS_RN:4754-39-6,XGYIMTFOTBMPFP-KQYNXXCUSA-N,XGYIMTFOTBMPFP-KQYNXXCUSA-N,439182,C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O,274.0895,[M+Na],1,168,1.01,0.006,168,1,Organic compounds,"Nucleosides, nucleotides, and analogues",5'-deoxyribonucleosides,NA,5,"7, 8"
5'-Methylthioadenosine,C11H15N5O3S,2457-80-9,CAS_RN:2457-80-9,WUUGFSXJNOTRMR-IOSLPCCCSA-N,WUUGFSXJNOTRMR-IOSLPCCCSA-N,439176,CSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O,296.0817,[M-H],-1,168.3,1.426,0.0085,168.3,1,Organic compounds,"Nucleosides, nucleotides, and analogues",5'-deoxyribonucleosides,5'-deoxy-5'-thionucleosides,7,"7, 8"
5'-Methylthioadenosine,C11H15N5O3S,2457-80-9,CAS_RN:2457-80-9,WUUGFSXJNOTRMR-IOSLPCCCSA-N,WUUGFSXJNOTRMR-IOSLPCCCSA-N,439176,CSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O,298.0974,[M+H],1,162,0.938,0.0058,162,1,Organic compounds,"Nucleosides, nucleotides, and analogues",5'-deoxyribonucleosides,5'-deoxy-5'-thionucleosides,4,8
5'-Methylthioadenosine,C11H15N5O3S,2457-80-9,CAS_RN:2457-80-9,WUUGFSXJNOTRMR-IOSLPCCCSA-N,WUUGFSXJNOTRMR-IOSLPCCCSA-N,439176,CSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O,298.0992,[M+H],1,171,1.103,0.0065,171,1,Organic compounds,"Nucleosides, nucleotides, and analogues",5'-deoxyribonucleosides,5'-deoxy-5'-thionucleosides,7,"7, 8"
5'-Methylthioadenosine,C11H15N5O3S,2457-80-9,CAS_RN:2457-80-9,WUUGFSXJNOTRMR-IOSLPCCCSA-N,WUUGFSXJNOTRMR-IOSLPCCCSA-N,439176,CSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O,320.0793,[M+Na],1,173.5,1.949,0.0112,173.5,1,Organic compounds,"Nucleosides, nucleotides, and analogues",5'-deoxyribonucleosides,5'-deoxy-5'-thionucleosides,7,"7, 8"
5(S)-HETE,C20H32O3,70608-72-9,CAS_RN:70608-72-9,KGIJOOYOSFUGPC-JGKLHWIESA-N,KGIJOOYOSFUGPC-JGKLHWIESA-N,5280733,CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](CCCC(=O)O)O,319.2235,[M-H],-1,186.6,0.1,5.00E-04,186.6,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Eicosanoids,3,7
5(S)-HETE,C20H32O3,70608-72-9,CAS_RN:70608-72-9,KGIJOOYOSFUGPC-JGKLHWIESA-N,KGIJOOYOSFUGPC-JGKLHWIESA-N,5280733,CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](CCCC(=O)O)O,343.2211,[M+Na],1,187,0.399,0.0021,187,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Eicosanoids,3,7
6-Aminocaproic Acid,C6H13NO2,60-32-2,CAS_RN:60-32-2,SLXKOJJOQWFEFD-UHFFFAOYSA-N,SLXKOJJOQWFEFD-UHFFFAOYSA-N,564,C(CCC(=O)O)CCN,132.1024,[M+H],1,130.2,0.894,0.0069,130.2,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,5,"1, 4"
6-Carboxyhexanoate,C7H12O4,111-16-0,CAS_RN:111-16-0,WLJVNTCWHIRURA-UHFFFAOYSA-N,WLJVNTCWHIRURA-UHFFFAOYSA-N,385,C(CCC(=O)O)CCC(=O)O,181.0497,[M-2H+Na],-1,134.7,0.519,0.0039,134.7,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,4,8
6-Carboxyhexanoate,C7H12O4,111-16-0,CAS_RN:111-16-0,WLJVNTCWHIRURA-UHFFFAOYSA-N,WLJVNTCWHIRURA-UHFFFAOYSA-N,385,C(CCC(=O)O)CCC(=O)O,159.0677,[M-H],-1,131.2,0.606,0.0046,131.2,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,4,8
6-Carboxyhexanoate,C7H12O4,111-16-0,CAS_RN:111-16-0,WLJVNTCWHIRURA-UHFFFAOYSA-N,WLJVNTCWHIRURA-UHFFFAOYSA-N,385,C(CCC(=O)O)CCC(=O)O,183.0626,[M+Na],1,140.2,0.386,0.0028,140.2,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,4,8
6-Deoxy-L-galactose,C6H12O5,2438-80-4,CAS_RN:2438-80-4,SHZGCJCMOBCMKK-DHVFOXMCSA-N,SHZGCJCMOBCMKK-DHVFOXMCSA-N,17106,C[C@H]1[C@H]([C@H]([C@@H](C(O1)O)O)O)O,187.0582,[M+Na],1,146.4,0.362,0.0025,146.4,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,3,7
"6-Hydroxy-2,2',4,4'-tetrabromodiphenylether",C12H6Br4O2,79755-43-4,CAS_RN:79755-43-4,SNCQITRZEBFIRW-UHFFFAOYSA-N,SNCQITRZEBFIRW-UHFFFAOYSA-N,3086109,C1=CC(=C(C=C1Br)Br)OC2=C(C=C(C=C2Br)Br)O,496.7023,[M-H],-1,174.9,0.549,0.0031,174.9,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Biphenyls and derivatives,3,7
6-Hydroxychrysene ,C18H12O,37515-51-8,CAS_RN:37515-51-8,VXFDOYXVHRYCGS-UHFFFAOYSA-N,VXFDOYXVHRYCGS-UHFFFAOYSA-N,37766,C1=CC=C2C(=C1)C=CC3=C2C=C(C4=CC=CC=C34)O,243.081,[M-H],-1,157.3,0.115,7.00E-04,157.3,1,Organic compounds,Benzenoids,Phenanthrenes and derivatives,Chrysenes,3,7
6-Hydroxydopamine,C8H11NO3,28094-15-7,CAS_RN:28094-15-7,QLMRJHFAGVFUAC-UHFFFAOYSA-N,DIVDFFZHCJEHGG-UHFFFAOYSA-N,4624,C1=C(C(=CC(=C1O)O)O)CCN,170.0813,[M+H],1,143.2,0.412,0.0029,143.2,1,Organic compounds,Benzenoids,Phenols,Benzenediols,4,8
6-Hydroxynicotinate,C6H5NO3,5006-66-6,CAS_RN:5006-66-6,BLHCMGRVFXRYRN-UHFFFAOYSA-N,BLHCMGRVFXRYRN-UHFFFAOYSA-N,72924,C1=CC(=O)NC=C1C(=O)O,140.0349,[M+H],1,129.1,0.465,0.0036,129.1,1,Organic compounds,Organoheterocyclic compounds,Pyridinecarboxylic acids and derivatives,Pyridinecarboxylic acids,4,8
6-keto-Prostaglandin F1alpha,C20H34O6,58962-34-8,CAS_RN:58962-34-8,KFGOFTHODYBSGM-ZUNNJUQCSA-N,KFGOFTHODYBSGM-ZUNNJUQCSA-N,5280888,CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1CC(=O)CCCCC(=O)O)O)O)O,369.2277,[M-H],-1,196,0.1,5.00E-04,196,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Eicosanoids,3,7
6-keto-Prostaglandin F1alpha,C20H34O6,58962-34-8,CAS_RN:58962-34-8,KFGOFTHODYBSGM-ZUNNJUQCSA-N,KFGOFTHODYBSGM-ZUNNJUQCSA-N,5280888,CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1CC(=O)CCCCC(=O)O)O)O)O,393.2253,[M+Na],1,202.9,1.05,0.0052,202.9,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Eicosanoids,3,7
6-Phosphogluconate,C6H13O10P,53411-70-4,CAS_RN:53411-70-4,CQCGRILWVWERIG-UHFFFAOYSA-N,CQCGRILWVWERIG-UHFFFAOYSA-N,795540,CC1=CC(=CC=C1)OCC(=O)NC2=C(C=CC(=C2)Cl)C,296.9997,[M-2H+Na],-1,149.1,0.35,0.0023,149.1,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
6-Phosphogluconate,C6H13O10P,53411-70-4,CAS_RN:53411-70-4,CQCGRILWVWERIG-UHFFFAOYSA-N,CQCGRILWVWERIG-UHFFFAOYSA-N,795540,CC1=CC(=CC=C1)OCC(=O)NC2=C(C=CC(=C2)Cl)C,275.017,[M-H],-1,143.7,0.126,9.00E-04,143.7,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
6-Phosphogluconate,C6H13O10P,53411-70-4,CAS_RN:53411-70-4,CQCGRILWVWERIG-UHFFFAOYSA-N,CQCGRILWVWERIG-UHFFFAOYSA-N,795540,CC1=CC(=CC=C1)OCC(=O)NC2=C(C=CC(=C2)Cl)C,299.0123,[M+Na],1,157.3,0.655,0.0042,157.3,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
6-Phosphogluconic Acid,C6H13O10P,921-62-0,CAS_RN:921-62-0,BIRSGZKFKXLSJQ-SQOUGZDYSA-N,BIRSGZKFKXLSJQ-SQOUGZDYSA-N,91493,C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)OP(=O)(O)O,275.0168,[M-H],-1,145.2,0.058,4.00E-04,145.2,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,3,7
6-Phosphogluconic Acid,C6H13O10P,921-62-0,CAS_RN:921-62-0,BIRSGZKFKXLSJQ-SQOUGZDYSA-N,BIRSGZKFKXLSJQ-SQOUGZDYSA-N,91493,C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)OP(=O)(O)O,299.0144,[M+Na],1,166.1,0.528,0.0032,166.1,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,3,7
"6'-Hydroxy-2,2',4,4',5-pentabromodiphenylether",C12H5Br5O2,297742-10-0,CAS_RN:297742-10-0,DQWSPMONGKASSJ-UHFFFAOYSA-N,DQWSPMONGKASSJ-UHFFFAOYSA-N,21576164,C1=CC(=C(C=C1Br)Br)OC2=C(C(=C(C=C2Br)Br)Br)O,574.6128,[M-H],-1,182.6,0.115,6.00E-04,182.6,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Biphenyls and derivatives,3,7
7-hydroxybenzo(a)pyrene,C20H12O,37994-82-4,CAS_RN:37994-82-4,CNQAYISXCZTDQX-UHFFFAOYSA-N,CNQAYISXCZTDQX-UHFFFAOYSA-N,37880,C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C=CC=C5O)C=C2,267.081,[M-H],-1,162.6,0,0,162.6,1,Organic compounds,Benzenoids,Pyrenes,Benzopyrenes,3,7
7-Methylguanine,C6H7N5O,578-76-7,CAS_RN:578-76-7,FZWGECJQACGGTI-UHFFFAOYSA-N,FZWGECJQACGGTI-UHFFFAOYSA-N,135398679,CN1C=NC2=C1C(=O)NC(=N2)N,164.0572,[M-H],-1,136.1,0,0,136.1,1,Organic compounds,Organoheterocyclic compounds,Imidazopyrimidines,Purines and purine derivatives,3,7
7-Methylguanine,C6H7N5O,578-76-7,CAS_RN:578-76-7,FZWGECJQACGGTI-UHFFFAOYSA-N,FZWGECJQACGGTI-UHFFFAOYSA-N,135398679,CN1C=NC2=C1C(=O)NC(=N2)N,166.0729,[M+H],1,133.4,0.37,0.0028,133.4,1,Organic compounds,Organoheterocyclic compounds,Imidazopyrimidines,Purines and purine derivatives,3,7
7-Methylguanine,C6H7N5O,578-76-7,CAS_RN:578-76-7,FZWGECJQACGGTI-UHFFFAOYSA-N,FZWGECJQACGGTI-UHFFFAOYSA-N,135398679,CN1C=NC2=C1C(=O)NC(=N2)N,188.0548,[M+Na],1,148.8,0.24,0.0016,148.8,1,Organic compounds,Organoheterocyclic compounds,Imidazopyrimidines,Purines and purine derivatives,3,7
7(R)-Maresin-1,C22H32O4,1268720-28-0,CAS_RN:1268720-28-0,HLHYXXBCQOUTGK-FHCQLJOMSA-N,HLHYXXBCQOUTGK-FHCQLJOMSA-N,60201795,CC/C=C\C/C=C\C[C@@H](/C=C\C=C\C=C\[C@@H](C/C=C\CCC(=O)O)O)O,359.2222,[M-H],-1,192.9,0.058,3.00E-04,192.9,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,3,7
7(R)-Maresin-1,C22H32O4,1268720-28-0,CAS_RN:1268720-28-0,HLHYXXBCQOUTGK-FHCQLJOMSA-N,HLHYXXBCQOUTGK-FHCQLJOMSA-N,60201795,CC/C=C\C/C=C\C[C@@H](/C=C\C=C\C=C\[C@@H](C/C=C\CCC(=O)O)O)O,383.2198,[M+Na],1,193.3,0.315,0.0016,193.3,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,3,7
7(S)-Maresin-1,C22H32O4,1268720-66-6,CAS_RN:1268720-66-6,HLHYXXBCQOUTGK-UHFFFAOYSA-N,HLHYXXBCQOUTGK-UHFFFAOYSA-N,53394130,CCC=CCC=CCC(C=CC=CC=CC(CC=CCCC(=O)O)O)O,359.2222,[M-H],-1,192.8,0.199,0.001,192.8,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,3,7
7(S)-Maresin-1,C22H32O4,1268720-66-6,CAS_RN:1268720-66-6,HLHYXXBCQOUTGK-UHFFFAOYSA-N,HLHYXXBCQOUTGK-UHFFFAOYSA-N,53394130,CCC=CCC=CCC(C=CC=CC=CC(CC=CCCC(=O)O)O)O,383.2198,[M+Na],1,194.7,0.482,0.0025,194.7,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,3,7
8-iso-15(R)-Prostaglandin F2alpha,C20H34O5,214748-65-9,CAS_RN:214748-65-9,PXGPLTODNUVGFL-PGWUFSIFSA-N,PXGPLTODNUVGFL-PGWUFSIFSA-N,35022907,CCCCC[C@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@H]1C/C=C\CCCC(=O)O)O)O)O,353.2328,[M-H],-1,197.7,0.199,0.001,197.7,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Eicosanoids,3,7
8-iso-15(R)-Prostaglandin F2alpha,C20H34O5,214748-65-9,CAS_RN:214748-65-9,PXGPLTODNUVGFL-PGWUFSIFSA-N,PXGPLTODNUVGFL-PGWUFSIFSA-N,35022907,CCCCC[C@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@H]1C/C=C\CCCC(=O)O)O)O)O,377.2304,[M+Na],1,199.5,0.527,0.0026,199.5,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Eicosanoids,3,7
8-iso-Prostaglandin F2alpha,C20H34O5,27415-26-5,CAS_RN:27415-26-5,PXGPLTODNUVGFL-NAPLMKITSA-N,PXGPLTODNUVGFL-NAPLMKITSA-N,5282263,CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@H]1C/C=C\CCCC(=O)O)O)O)O,353.2328,[M-H],-1,196.6,0.174,9.00E-04,196.6,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Eicosanoids,3,7
8-iso-Prostaglandin F2alpha,C20H34O5,27415-26-5,CAS_RN:27415-26-5,PXGPLTODNUVGFL-NAPLMKITSA-N,PXGPLTODNUVGFL-NAPLMKITSA-N,5282263,CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@H]1C/C=C\CCCC(=O)O)O)O)O,377.2304,[M+Na],1,197.8,0.433,0.0022,197.8,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Eicosanoids,3,7
8(9)-EET,C20H32O3,81246-85-7,CAS_RN:81246-85-7,DBWQSCSXHFNTMO-QPZDSRGTSA-N,DBWQSCSXHFNTMO-QPZDSRGTSA-N,5353364,CCCCC/C=C/C/C=C/CC1C(O1)C/C=C/CCCC(=O)O,319.2235,[M-H],-1,184,0.058,3.00E-04,184,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,3,7
8(9)-EET,C20H32O3,81246-85-7,CAS_RN:81246-85-7,DBWQSCSXHFNTMO-QPZDSRGTSA-N,DBWQSCSXHFNTMO-QPZDSRGTSA-N,5353364,CCCCC/C=C/C/C=C/CC1C(O1)C/C=C/CCCC(=O)O,343.2211,[M+Na],1,185.6,0.457,0.0025,185.6,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,3,7
8(S)-HETE,C20H32O3,98462-03-4,CAS_RN:98462-03-4,NLUNAYAEIJYXRB-VYOQERLCSA-N,NLUNAYAEIJYXRB-VYOQERLCSA-N,5283154,CCCCC/C=C\C/C=C\C=C\[C@H](C/C=C\CCCC(=O)O)O,319.2235,[M-H],-1,184.4,0.251,0.0014,184.4,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Eicosanoids,3,7
8(S)-HETE,C20H32O3,98462-03-4,CAS_RN:98462-03-4,NLUNAYAEIJYXRB-VYOQERLCSA-N,NLUNAYAEIJYXRB-VYOQERLCSA-N,5283154,CCCCC/C=C\C/C=C\C=C\[C@H](C/C=C\CCCC(=O)O)O,343.2211,[M+Na],1,186,0.489,0.0026,186,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Eicosanoids,3,7
9-HODE,C18H32O3,98524-19-7,CAS_RN:98524-19-7,NPDSHTNEKLQQIJ-ZJHFMPGASA-N,NPDSHTNEKLQQIJ-ZJHFMPGASA-N,5282944,CCCCC/C=C\C=C\C(CCCCCCCC(=O)O)O,295.2273,[M-H],-1,180,0.153,9.00E-04,180,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Lineolic acids and derivatives,3,7
9-HODE,C18H32O3,98524-19-7,CAS_RN:98524-19-7,NPDSHTNEKLQQIJ-ZJHFMPGASA-N,NPDSHTNEKLQQIJ-ZJHFMPGASA-N,5282944,CCCCC/C=C\C=C\C(CCCCCCCC(=O)O)O,319.2249,[M+Na],1,187.9,0.348,0.0019,187.9,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Lineolic acids and derivatives,3,7
9-Methylanthracene,C15H12,779-02-2,CAS_RN:779-02-2,CPGPAVAKSZHMBP-UHFFFAOYSA-N,CPGPAVAKSZHMBP-UHFFFAOYSA-N,13068,CC1=C2C=CC=CC2=CC3=CC=CC=C13,192.0939,[M*],1,134.8,0.387,0.0029,134.8,1,Organic compounds,Benzenoids,Phenanthrenes and derivatives,NA,3,7
9-OxoODE,C18H30O3,54232-59-6,CAS_RN:54232-59-6,LUZSWWYKKLTDHU-UHFFFAOYSA-N,LUZSWWYKKLTDHU-UHFFFAOYSA-N,193923,CCCCCC=CC=CC(=O)CCCCCCCC(=O)O,293.2117,[M-H],-1,180,0.058,3.00E-04,180,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Lineolic acids and derivatives,3,7
9-OxoODE,C18H30O3,54232-59-6,CAS_RN:54232-59-6,LUZSWWYKKLTDHU-UHFFFAOYSA-N,LUZSWWYKKLTDHU-UHFFFAOYSA-N,193923,CCCCCC=CC=CC(=O)CCCCCCCC(=O)O,295.2273,[M+H],1,183.4,0.054,3.00E-04,183.4,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Lineolic acids and derivatives,3,7
9-OxoODE,C18H30O3,54232-59-6,CAS_RN:54232-59-6,LUZSWWYKKLTDHU-UHFFFAOYSA-N,LUZSWWYKKLTDHU-UHFFFAOYSA-N,193923,CCCCCC=CC=CC(=O)CCCCCCCC(=O)O,317.2093,[M+Na],1,198.2,1.784,0.009,198.2,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Lineolic acids and derivatives,3,7
Abscisic Acid,C15H20O4,21293-29-8,CAS_RN:21293-29-8,JLIDBLDQVAYHNE-YKALOCIXSA-N,JLIDBLDQVAYHNE-YKALOCIXSA-N,5280896,CC1=CC(=O)CC([C@]1(/C=C/C(=C\C(=O)O)/C)O)(C)C,263.1283,[M-H],-1,173.8,0.058,3.00E-04,173.8,1,Organic compounds,Lipids and lipid-like molecules,Prenol lipids,Sesquiterpenoids,3,7
Abscisic Acid,C15H20O4,21293-29-8,CAS_RN:21293-29-8,JLIDBLDQVAYHNE-YKALOCIXSA-N,JLIDBLDQVAYHNE-YKALOCIXSA-N,5280896,CC1=CC(=O)CC([C@]1(/C=C/C(=C\C(=O)O)/C)O)(C)C,265.144,[M+H],1,159.5,0.531,0.0033,159.5,1,Organic compounds,Lipids and lipid-like molecules,Prenol lipids,Sesquiterpenoids,3,7
Abscisic Acid,C15H20O4,21293-29-8,CAS_RN:21293-29-8,JLIDBLDQVAYHNE-YKALOCIXSA-N,JLIDBLDQVAYHNE-YKALOCIXSA-N,5280896,CC1=CC(=O)CC([C@]1(/C=C/C(=C\C(=O)O)/C)O)(C)C,287.1259,[M+Na],1,175.1,0.226,0.0013,175.1,1,Organic compounds,Lipids and lipid-like molecules,Prenol lipids,Sesquiterpenoids,3,7
Acacetin,C16H12O5,480-44-4,CAS_RN:480-44-4,DANYIYRPLHHOCZ-UHFFFAOYSA-N,DANYIYRPLHHOCZ-UHFFFAOYSA-N,5280442,COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O,283.0606,[M-H],-1,172.3,0.701,0.0041,172.3,1,Organic compounds,Phenylpropanoids and polyketides,Flavonoids,O-methylated flavonoids,3,7
Acacetin,C16H12O5,480-44-4,CAS_RN:480-44-4,DANYIYRPLHHOCZ-UHFFFAOYSA-N,DANYIYRPLHHOCZ-UHFFFAOYSA-N,5280442,COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O,285.0763,[M+H],1,166,1.319,0.0079,166,1,Organic compounds,Phenylpropanoids and polyketides,Flavonoids,O-methylated flavonoids,3,7
Acenaphthene,C12H10,83-32-9,CAS_RN:83-32-9,CWRYPZZKDGJXCA-UHFFFAOYSA-N,CWRYPZZKDGJXCA-UHFFFAOYSA-N,6734,C1CC2=CC=CC3=C2C1=CC=C3,154.0782,[M*],1,127.7,0.526,0.0041,127.7,1,Organic compounds,Benzenoids,Naphthalenes,NA,3,7
Acenaphthenequinone,C12H6O2,82-86-0,CAS_RN:82-86-0,AFPRJLBZLPBTPZ-UHFFFAOYSA-N,AFPRJLBZLPBTPZ-UHFFFAOYSA-N,6724,C1=CC2=C3C(=C1)C(=O)C(=O)C3=CC=C2,183.0446,[M+H],1,143.8,2.245,0.0156,143.8,1,Organic compounds,Benzenoids,Naphthalenes,NA,3,8
Acenaphthylene,C12H8,208-96-8,CAS_RN:208-96-8,HXGDTGSAIMULJN-UHFFFAOYSA-N,HXGDTGSAIMULJN-UHFFFAOYSA-N,9161,C1=CC2=C3C(=C1)C=CC3=CC=C2,152.0626,[M*],1,123.3,0.374,0.003,123.3,1,Organic compounds,Benzenoids,Naphthalenes,NA,3,7
Acenaphthylene,C12H8,208-96-8,CAS_RN:208-96-8,HXGDTGSAIMULJN-UHFFFAOYSA-N,HXGDTGSAIMULJN-UHFFFAOYSA-N,9161,C1=CC2=C3C(=C1)C=CC3=CC=C2,153.0704,[M+H],1,124.2,0.47,0.0038,124.2,1,Organic compounds,Benzenoids,Naphthalenes,NA,3,7
Acetaminophen,C8H9NO2,103-90-2,CAS_RN:103-90-2,RZVAJINKPMORJF-UHFFFAOYSA-N,RZVAJINKPMORJF-UHFFFAOYSA-N,1983,CC(=O)NC1=CC=C(C=C1)O,150.0555,[M-H],-1,132.7,0.621,0.0047,132.7,1,Organic compounds,Benzenoids,Phenols,1-hydroxy-2-unsubstituted benzenoids,3,1
Acetaminophen,C8H9NO2,103-90-2,CAS_RN:103-90-2,RZVAJINKPMORJF-UHFFFAOYSA-N,RZVAJINKPMORJF-UHFFFAOYSA-N,1983,CC(=O)NC1=CC=C(C=C1)O,152.0712,[M+H],1,139.3,0.311,0.0022,139.3,1,Organic compounds,Benzenoids,Phenols,1-hydroxy-2-unsubstituted benzenoids,6,1
Acetochlor,C14H20ClNO2,34256-82-1,CAS_RN:34256-82-1,VTNQPKFIQCLBDU-UHFFFAOYSA-N,VTNQPKFIQCLBDU-UHFFFAOYSA-N,1988,CCC1=CC=CC(=C1N(COCC)C(=O)CCl)C,270.1261,[M+H],1,173.5,0.643,0.0037,173.5,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Phenylacetamides,3,7
Acetochlor,C14H20ClNO2,34256-82-1,CAS_RN:34256-82-1,VTNQPKFIQCLBDU-UHFFFAOYSA-N,VTNQPKFIQCLBDU-UHFFFAOYSA-N,1988,CCC1=CC=CC(=C1N(COCC)C(=O)CCl)C,292.108,[M+Na],1,159.1,0.158,0.001,159.1,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Phenylacetamides,3,7
Acetylcholine,C7H16NO2,60-31-1,CAS_RN:60-31-1,OIPILFWXSMYKGL-UHFFFAOYSA-N,OIPILFWXSMYKGL-UHFFFAOYSA-N,187,CC(=O)OCC[N+](C)(C)C,146.1186,[M*],1,129.2,0.469,0.0036,129.2,1,Organic compounds,Organic nitrogen compounds,Organonitrogen compounds,Quaternary ammonium salts,4,8
Acetylsalicylic Acid,C9H8O4,50-78-2,CAS_RN:50-78-2,BSYNRYMUTXBXSQ-UHFFFAOYSA-N,BSYNRYMUTXBXSQ-UHFFFAOYSA-N,2244,CC(=O)OC1=CC=CC=C1C(=O)O,203.032,[M+Na],1,145.9,0.416,0.0029,145.9,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Benzoic acids and derivatives,3,7
Acridine,C13H9N,260-94-6,CAS_RN:260-94-6,DZBUGLKDJFMEHC-UHFFFAOYSA-N,DZBUGLKDJFMEHC-UHFFFAOYSA-N,9215,C1=CC=C2C(=C1)C=C3C=CC=CC3=N2,179.0735,[M*],1,132,0.924,0.007,132,1,Organic compounds,Organoheterocyclic compounds,Quinolines and derivatives,Acridines,1,1
Acridine,C13H9N,260-94-6,CAS_RN:260-94-6,DZBUGLKDJFMEHC-UHFFFAOYSA-N,DZBUGLKDJFMEHC-UHFFFAOYSA-N,9215,C1=CC=C2C(=C1)C=C3C=CC=CC3=N2,180.0813,[M+H],1,133.7,0.348,0.0026,133.7,1,Organic compounds,Organoheterocyclic compounds,Quinolines and derivatives,Acridines,1,1
Adenine,C5H5N5,73-24-5,CAS_RN:73-24-5,GFFGJBXGBJISGV-UHFFFAOYSA-N,GFFGJBXGBJISGV-UHFFFAOYSA-N,190,C1=NC2=NC=NC(=C2N1)N,134.0486,[M-H],-1,120.6,1.286,0.0107,120.6,1,Organic compounds,Organoheterocyclic compounds,Imidazopyrimidines,Purines and purine derivatives,11,"7, 8"
Adenine,C5H5N5,73-24-5,CAS_RN:73-24-5,GFFGJBXGBJISGV-UHFFFAOYSA-N,GFFGJBXGBJISGV-UHFFFAOYSA-N,190,C1=NC2=NC=NC(=C2N1)N,136.0614,[M+H],1,125.6,1.427,0.0114,125.6,1,Organic compounds,Organoheterocyclic compounds,Imidazopyrimidines,Purines and purine derivatives,11,"7, 8"
Adenine,C5H5N5,73-24-5,CAS_RN:73-24-5,GFFGJBXGBJISGV-UHFFFAOYSA-N,GFFGJBXGBJISGV-UHFFFAOYSA-N,190,C1=NC2=NC=NC(=C2N1)N,158.0434,[M+Na],1,137,0.445,0.0033,137,1,Organic compounds,Organoheterocyclic compounds,Imidazopyrimidines,Purines and purine derivatives,8,8
Adenine Monochloride,C5H5N5,2922-28-3,CAS_RN:2922-28-3,UQVDQSWZQXDUJB-UHFFFAOYSA-N,GFFGJBXGBJISGV-UHFFFAOYSA-N,190,C1=NC2=NC=NC(=C2N1)N,134.0486,[M-H],-1,119.9,0.483,0.004,119.9,1,Organic compounds,Organoheterocyclic compounds,Imidazopyrimidines,Purines and purine derivatives,8,8
Adenine Monochloride,C5H5N5,2922-28-3,CAS_RN:2922-28-3,UQVDQSWZQXDUJB-UHFFFAOYSA-N,GFFGJBXGBJISGV-UHFFFAOYSA-N,190,C1=NC2=NC=NC(=C2N1)N,136.0614,[M+H],1,124.8,0.406,0.0033,124.8,1,Organic compounds,Organoheterocyclic compounds,Imidazopyrimidines,Purines and purine derivatives,8,8
Adenine Monochloride,C5H5N5,2922-28-3,CAS_RN:2922-28-3,UQVDQSWZQXDUJB-UHFFFAOYSA-N,GFFGJBXGBJISGV-UHFFFAOYSA-N,190,C1=NC2=NC=NC(=C2N1)N,158.0434,[M+Na],1,137,0.445,0.0033,137,1,Organic compounds,Organoheterocyclic compounds,Imidazopyrimidines,Purines and purine derivatives,8,8
Adenosine,C10H13N5O4,58-61-7,CAS_RN:58-61-7,OIRDTQYFTABQOQ-KQYNXXCUSA-N,OIRDTQYFTABQOQ-KQYNXXCUSA-N,60961,C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N,266.0897,[M-H],-1,157.7,0.171,0.0011,157.7,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleosides,NA,4,8
Adenosine,C10H13N5O4,58-61-7,CAS_RN:58-61-7,OIRDTQYFTABQOQ-KQYNXXCUSA-N,OIRDTQYFTABQOQ-KQYNXXCUSA-N,60961,C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N,268.1046,[M+H],1,155.5,0.386,0.0025,155.5,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleosides,NA,7,"7, 8"
Adenosine,C10H13N5O4,58-61-7,CAS_RN:58-61-7,OIRDTQYFTABQOQ-KQYNXXCUSA-N,OIRDTQYFTABQOQ-KQYNXXCUSA-N,60961,C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N,268.1041,[M+H],1,161.6,0.37,0.0023,161.6,2,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleosides,NA,4,8
Adenosine,C10H13N5O4,58-61-7,CAS_RN:58-61-7,OIRDTQYFTABQOQ-KQYNXXCUSA-N,OIRDTQYFTABQOQ-KQYNXXCUSA-N,60961,C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N,290.0875,[M+Na],1,165.6,0.171,0.001,165.6,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleosides,NA,4,8
Adenosine Diphosphate Ribose,C15H23N5O14P2,68414-18-6,CAS_RN:68414-18-6,LVIWKNSMPKNKBI-UHFFFAOYSA-N,PWJFNRJRHXWEPT-UHFFFAOYSA-N,5139560,C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC(C(C(C=O)O)O)O)O)O)N,580.0461,[M-2H+Na],-1,187.8,0.173,9.00E-04,187.8,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Purine nucleotide sugars,4,8
Adenosine Diphosphate Ribose,C15H23N5O14P2,68414-18-6,CAS_RN:68414-18-6,LVIWKNSMPKNKBI-UHFFFAOYSA-N,PWJFNRJRHXWEPT-UHFFFAOYSA-N,5139560,C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC(C(C(C=O)O)O)O)O)O)N,558.0655,[M-H],-1,202.1,0.359,0.0018,202.1,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Purine nucleotide sugars,4,8
Adenosine Diphosphate Ribose,C15H23N5O14P2,68414-18-6,CAS_RN:68414-18-6,LVIWKNSMPKNKBI-UHFFFAOYSA-N,PWJFNRJRHXWEPT-UHFFFAOYSA-N,5139560,C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC(C(C(C=O)O)O)O)O)O)N,558.0655,[M-H],-1,206.8,0.829,0.004,206.8,2,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Purine nucleotide sugars,4,8
Adenosine Diphosphate Ribose,C15H23N5O14P2,68414-18-6,CAS_RN:68414-18-6,LVIWKNSMPKNKBI-UHFFFAOYSA-N,PWJFNRJRHXWEPT-UHFFFAOYSA-N,5139560,C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC(C(C(C=O)O)O)O)O)O)N,576.0745,[M-H+H2O],-1,204.2,0.718,0.0035,204.2,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Purine nucleotide sugars,4,8
Adenosine Diphosphate Ribose,C15H23N5O14P2,68414-18-6,CAS_RN:68414-18-6,LVIWKNSMPKNKBI-UHFFFAOYSA-N,PWJFNRJRHXWEPT-UHFFFAOYSA-N,5139560,C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC(C(C(C=O)O)O)O)O)O)N,560.0791,[M+H],1,212.5,0.129,6.00E-04,212.5,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Purine nucleotide sugars,4,8
Adenosine Diphosphate Ribose,C15H23N5O14P2,68414-18-6,CAS_RN:68414-18-6,LVIWKNSMPKNKBI-UHFFFAOYSA-N,PWJFNRJRHXWEPT-UHFFFAOYSA-N,5139560,C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC(C(C(C=O)O)O)O)O)O)N,582.0605,[M+Na],1,217.6,0.34,0.0016,217.6,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Purine nucleotide sugars,4,8
"Adenosine-2',3'-Cyclic Phosphate",C10H12N5O6P,37063-35-7,CAS_RN:37063-35-7,KMYWVDDIPVNLME-UHFFFAOYSA-N,KMYWVDDIPVNLME-UHFFFAOYSA-N,2024,C1=NC(=C2C(=N1)N(C=N2)C3C4C(C(O3)CO)OP(=O)(O4)O)N,328.0456,[M-H],-1,169.4,0.058,3.00E-04,169.4,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Cyclic purine nucleotides,4,8
"Adenosine-2',3'-Cyclic Phosphate",C10H12N5O6P,37063-35-7,CAS_RN:37063-35-7,KMYWVDDIPVNLME-UHFFFAOYSA-N,KMYWVDDIPVNLME-UHFFFAOYSA-N,2024,C1=NC(=C2C(=N1)N(C=N2)C3C4C(C(O3)CO)OP(=O)(O4)O)N,346.0556,[M-H+H2O],-1,173.6,0.126,7.00E-04,173.6,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Cyclic purine nucleotides,4,8
"Adenosine-2',3'-Cyclic Phosphate",C10H12N5O6P,37063-35-7,CAS_RN:37063-35-7,KMYWVDDIPVNLME-UHFFFAOYSA-N,KMYWVDDIPVNLME-UHFFFAOYSA-N,2024,C1=NC(=C2C(=N1)N(C=N2)C3C4C(C(O3)CO)OP(=O)(O4)O)N,330.06,[M+H],1,168,0.141,8.00E-04,168,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Cyclic purine nucleotides,4,8
"Adenosine-2',3'-Cyclic Phosphate",C10H12N5O6P,37063-35-7,CAS_RN:37063-35-7,KMYWVDDIPVNLME-UHFFFAOYSA-N,KMYWVDDIPVNLME-UHFFFAOYSA-N,2024,C1=NC(=C2C(=N1)N(C=N2)C3C4C(C(O3)CO)OP(=O)(O4)O)N,352.0406,[M+Na],1,174.9,0.52,0.003,174.9,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Cyclic purine nucleotides,4,8
"Adenosine-2',3'-Cyclic Phosphate",C10H12N5O6P,37063-35-7,CAS_RN:37063-35-7,KMYWVDDIPVNLME-UHFFFAOYSA-N,KMYWVDDIPVNLME-UHFFFAOYSA-N,2024,C1=NC(=C2C(=N1)N(C=N2)C3C4C(C(O3)CO)OP(=O)(O4)O)N,352.0406,[M+Na],1,181.3,0.592,0.0033,181.3,2,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Cyclic purine nucleotides,4,8
"Adenosine-3',5'-Diphosphate",C10H15N5O10P2,75431-54-8,CAS_RN:75431-54-8,AAQFEENIXHFFDP-UHFFFAOYSA-N,AAQFEENIXHFFDP-UHFFFAOYSA-N,81690,COC1=CC=CC=C1OCC(CO)(CO)CO,448.0038,[M-2H+Na],-1,188.6,0.191,0.001,188.6,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Purine ribonucleotides,4,8
"Adenosine-3',5'-Diphosphate",C10H15N5O10P2,75431-54-8,CAS_RN:75431-54-8,AAQFEENIXHFFDP-UHFFFAOYSA-N,AAQFEENIXHFFDP-UHFFFAOYSA-N,81690,COC1=CC=CC=C1OCC(CO)(CO)CO,426.0238,[M-H],-1,184.3,0.1,5.00E-04,184.3,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Purine ribonucleotides,4,8
"Adenosine-3',5'-Diphosphate",C10H15N5O10P2,75431-54-8,CAS_RN:75431-54-8,AAQFEENIXHFFDP-UHFFFAOYSA-N,AAQFEENIXHFFDP-UHFFFAOYSA-N,81690,COC1=CC=CC=C1OCC(CO)(CO)CO,428.0349,[M+H],1,183.2,0.15,8.00E-04,183.2,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Purine ribonucleotides,4,8
"Adenosine-3',5'-Diphosphate",C10H15N5O10P2,75431-54-8,CAS_RN:75431-54-8,AAQFEENIXHFFDP-UHFFFAOYSA-N,AAQFEENIXHFFDP-UHFFFAOYSA-N,81690,COC1=CC=CC=C1OCC(CO)(CO)CO,450.0166,[M+Na],1,188.1,0.208,0.0011,188.1,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Purine ribonucleotides,4,8
Adenosine-5'-diphosphate (From Bacterial Source),C10H15N5O10P2,20398-34-9,CAS_RN:20398-34-9,XTWYTFMLZFPYCI-KQYNXXCUSA-N,XTWYTFMLZFPYCI-KQYNXXCUSA-N,6022,C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N,448.0035,[M-2H+Na],-1,187.8,0.173,9.00E-04,187.8,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Purine ribonucleotides,4,8
Adenosine-5'-diphosphate (From Bacterial Source),C10H15N5O10P2,20398-34-9,CAS_RN:20398-34-9,XTWYTFMLZFPYCI-KQYNXXCUSA-N,XTWYTFMLZFPYCI-KQYNXXCUSA-N,6022,C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N,426.0216,[M-H],-1,184.8,1.559,0.0084,184.8,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Purine ribonucleotides,7,"7, 8"
Adenosine-5'-diphosphate (From Bacterial Source),C10H15N5O10P2,20398-34-9,CAS_RN:20398-34-9,XTWYTFMLZFPYCI-KQYNXXCUSA-N,XTWYTFMLZFPYCI-KQYNXXCUSA-N,6022,C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N,428.033,[M+H],1,187.2,0.456,0.0024,187.2,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Purine ribonucleotides,7,"7, 8"
Adenosine-5'-diphosphate (From Bacterial Source),C10H15N5O10P2,20398-34-9,CAS_RN:20398-34-9,XTWYTFMLZFPYCI-KQYNXXCUSA-N,XTWYTFMLZFPYCI-KQYNXXCUSA-N,6022,C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N,450.0142,[M+Na],1,194.2,1.412,0.0073,194.2,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Purine ribonucleotides,7,"7, 8"
Adenosine-5'-diphosphoglucose Disodium Salt,C16H25N5O15P2,102129-65-7,CAS_RN:102129-65-7,GZBIVALVIPYODS-UQGWVDHFSA-L,WFPZSXYXPSUOPY-KNOZMRQBSA-N,16218835,C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)N,610.0563,[M-2H+Na],-1,218.3,0.171,8.00E-04,218.3,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Purine nucleotide sugars,4,8
Adenosine-5'-diphosphoglucose Disodium Salt,C16H25N5O15P2,102129-65-7,CAS_RN:102129-65-7,GZBIVALVIPYODS-UQGWVDHFSA-L,WFPZSXYXPSUOPY-KNOZMRQBSA-N,16218835,C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)N,588.0744,[M-H],-1,217.8,0.968,0.0044,217.8,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Purine nucleotide sugars,7,"7, 8"
Adenosine-5'-diphosphoglucose Disodium Salt,C16H25N5O15P2,102129-65-7,CAS_RN:102129-65-7,GZBIVALVIPYODS-UQGWVDHFSA-L,WFPZSXYXPSUOPY-KNOZMRQBSA-N,16218835,C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)N,590.0901,[M+H],1,216.5,0.576,0.0027,216.5,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleosides,Purine nucleotide sugars,7,"7, 8"
Adenosine-5'-diphosphoglucose Disodium Salt,C16H25N5O15P2,102129-65-7,CAS_RN:102129-65-7,GZBIVALVIPYODS-UQGWVDHFSA-L,WFPZSXYXPSUOPY-KNOZMRQBSA-N,16218835,C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)N,628.0336,[M+K],1,225.9,0.568,0.0025,225.9,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Purine nucleotide sugars,4,8
Adenosine-5'-diphosphoglucose Disodium Salt,C16H25N5O15P2,102129-65-7,CAS_RN:102129-65-7,GZBIVALVIPYODS-UQGWVDHFSA-L,WFPZSXYXPSUOPY-KNOZMRQBSA-N,16218835,C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)N,612.072,[M+Na],1,225.6,1.253,0.0056,225.6,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleosides,Purine nucleotide sugars,7,"7, 8"
Adenosine-5'-monophosphate,C10H14N5O7P,4578-31-8,CAS_RN:4578-31-8,QGXLVXZRPRRCRP-IDIVVRGQSA-L,UDMBCSSLTHHNCD-KQYNXXCUSA-N,6083,C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N,368.0372,[M-2H+Na],-1,179.7,0.311,0.0017,179.7,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Purine ribonucleotides,4,8
Adenosine-5'-monophosphate,C10H14N5O7P,4578-31-8,CAS_RN:4578-31-8,QGXLVXZRPRRCRP-IDIVVRGQSA-L,UDMBCSSLTHHNCD-KQYNXXCUSA-N,6083,C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N,346.0558,[M-H],-1,174.1,1.25,0.0072,174.1,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Purine ribonucleotides,7,"7, 8"
Adenosine-5'-monophosphate,C10H14N5O7P,4578-31-8,CAS_RN:4578-31-8,QGXLVXZRPRRCRP-IDIVVRGQSA-L,UDMBCSSLTHHNCD-KQYNXXCUSA-N,6083,C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N,348.0686,[M+H],1,171.5,0.243,0.0014,171.5,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Purine ribonucleotides,7,"7, 8"
Adenosine-5'-monophosphate,C10H14N5O7P,4578-31-8,CAS_RN:4578-31-8,QGXLVXZRPRRCRP-IDIVVRGQSA-L,UDMBCSSLTHHNCD-KQYNXXCUSA-N,6083,C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N,370.0489,[M+Na],1,177.1,0.25,0.0014,177.1,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Purine ribonucleotides,4,8
Adenosine-5'-triphosphate,C10H16N5O13P3,34369-07-8,CAS_RN:34369-07-8,ZKHQWZAMYRWXGA-KQYNXXCUSA-N,ZKHQWZAMYRWXGA-KQYNXXCUSA-N,5957,C1=NC(=C2C(=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)N,527.9701,[M-2H+Na],-1,193.5,0.181,9.00E-04,193.5,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Purine ribonucleotides,8,8
Adenosine-5'-triphosphate,C10H16N5O13P3,34369-07-8,CAS_RN:34369-07-8,ZKHQWZAMYRWXGA-KQYNXXCUSA-N,ZKHQWZAMYRWXGA-KQYNXXCUSA-N,5957,C1=NC(=C2C(=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)N,505.9893,[M-H],-1,188.3,0.225,0.0012,188.3,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Purine ribonucleotides,8,8
Adenosine-5'-triphosphate,C10H16N5O13P3,34369-07-8,CAS_RN:34369-07-8,ZKHQWZAMYRWXGA-KQYNXXCUSA-N,ZKHQWZAMYRWXGA-KQYNXXCUSA-N,5957,C1=NC(=C2C(=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)N,508.0034,[M+H],1,196.7,0.262,0.0013,196.7,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Purine ribonucleotides,8,8
Adenosine-5'-triphosphate,C10H16N5O13P3,34369-07-8,CAS_RN:34369-07-8,ZKHQWZAMYRWXGA-KQYNXXCUSA-N,ZKHQWZAMYRWXGA-KQYNXXCUSA-N,5957,C1=NC(=C2C(=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)N,529.9854,[M+Na],1,204.2,0.426,0.0021,204.2,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Purine ribonucleotides,10,"7, 8"
Adipate,C6H10O4,124-04-9 ,CAS_RN:124-04-9 ,WNLRTRBMVRJNCN-UHFFFAOYSA-N,WNLRTRBMVRJNCN-UHFFFAOYSA-N,196,C(CCC(=O)O)CC(=O)O,167.032,[M-2H+Na],-1,132.4,0.754,0.0057,132.4,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,4,8
Adipate,C6H10O4,124-04-9 ,CAS_RN:124-04-9 ,WNLRTRBMVRJNCN-UHFFFAOYSA-L,WNLRTRBMVRJNCN-UHFFFAOYSA-N,196,C(CCC(=O)O)CC(=O)O,145.0501,[M-H],-1,127.5,0.726,0.0057,127.5,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,4,8
Adipate,C6H10O4,124-04-9 ,CAS_RN:124-04-9 ,WNLRTRBMVRJNCN-UHFFFAOYSA-L,WNLRTRBMVRJNCN-UHFFFAOYSA-N,196,C(CCC(=O)O)CC(=O)O,169.0465,[M+Na],1,135.9,0.299,0.0022,135.9,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,4,8
Adrenic Acid,C22H32O2,28874-58-0,CAS_RN:28874-58-0,TWSWSIQAPQLDBP-DOFZRALJSA-N,TWSWSIQAPQLDBP-DOFZRALJSA-N,5497181,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O,331.263,[M-H],-1,190.3,1.674,0.0088,190.3,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,3,7
Adrenic Acid,C22H32O2,28874-58-0,CAS_RN:28874-58-0,TWSWSIQAPQLDBP-DOFZRALJSA-N,TWSWSIQAPQLDBP-DOFZRALJSA-N,5497181,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O,333.2787,[M+H],1,188.2,0.702,0.0037,188.2,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,3,7
Adrenic Acid,C22H32O2,28874-58-0,CAS_RN:28874-58-0,TWSWSIQAPQLDBP-DOFZRALJSA-N,TWSWSIQAPQLDBP-DOFZRALJSA-N,5497181,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O,355.2606,[M+Na],1,191.6,1.673,0.0087,191.6,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,3,7
Agmatine Sulfate,C5H14N4,2482-00-0,CAS_RN:2482-00-0,QYPPJABKJHAVHS-UHFFFAOYSA-N,QYPPJABKJHAVHS-UHFFFAOYSA-N,199,C(CCN=C(N)N)CN,131.1285,[M+H],1,128.5,0.715,0.0056,128.5,1,Organic compounds,Organic nitrogen compounds,Organonitrogen compounds,Guanidines,7,"7, 8"
Aicar,C9H15N4O8P,3031-94-5,CAS_RN:3031-94-5,NOTGFIUVDGNKRI-UUOKFMHZSA-N,NOTGFIUVDGNKRI-UUOKFMHZSA-N,65110,C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)C(=O)N,359.0369,[M-2H+Na],-1,175.5,0.455,0.0026,175.5,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Imidazole ribonucleosides and ribonucleotides,1-ribosyl-imidazolecarboxamides,4,8
Aicar,C9H15N4O8P,3031-94-5,CAS_RN:3031-94-5,NOTGFIUVDGNKRI-UUOKFMHZSA-N,NOTGFIUVDGNKRI-UUOKFMHZSA-N,65110,C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)C(=O)N,337.0552,[M-H],-1,170.5,0.171,0.001,170.5,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Imidazole ribonucleosides and ribonucleotides,1-ribosyl-imidazolecarboxamides,4,8
Aicar,C9H15N4O8P,3031-94-5,CAS_RN:3031-94-5,NOTGFIUVDGNKRI-UUOKFMHZSA-N,NOTGFIUVDGNKRI-UUOKFMHZSA-N,65110,C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)C(=O)N,339.0708,[M+H],1,171.9,0.263,0.0015,171.9,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Imidazole ribonucleosides and ribonucleotides,1-ribosyl-imidazolecarboxamides,4,8
Aicar,C9H15N4O8P,3031-94-5,CAS_RN:3031-94-5,NOTGFIUVDGNKRI-UUOKFMHZSA-N,NOTGFIUVDGNKRI-UUOKFMHZSA-N,65110,C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)C(=O)N,361.0504,[M+Na],1,168.9,0.129,8.00E-04,168.9,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Imidazole ribonucleosides and ribonucleotides,1-ribosyl-imidazolecarboxamides,4,8
Aldosterone,C21H28O5,52-39-1,CAS_RN:52-39-1,PQSUYGKTWSAVDQ-ZVIOFETBSA-N,PQSUYGKTWSAVDQ-ZVIOFETBSA-N,5839,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,359.1858,[M-H],-1,187.7,0.265,0.0014,187.7,1,Organic compounds,Lipids and lipid-like molecules,Steroids and steroid derivatives,Hydroxysteroids,3,7
Aldosterone,C21H28O5,52-39-1,CAS_RN:52-39-1,PQSUYGKTWSAVDQ-ZVIOFETBSA-N,PQSUYGKTWSAVDQ-ZVIOFETBSA-N,5839,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,361.2015,[M+H],1,194.8,0.74,0.0038,194.8,1,Organic compounds,Lipids and lipid-like molecules,Steroids and steroid derivatives,Hydroxysteroids,3,7
Aldosterone,C21H28O5,52-39-1,CAS_RN:52-39-1,PQSUYGKTWSAVDQ-ZVIOFETBSA-N,PQSUYGKTWSAVDQ-ZVIOFETBSA-N,5839,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,383.1834,[M+Na],1,202.8,0.478,0.0024,202.8,1,Organic compounds,Lipids and lipid-like molecules,Steroids and steroid derivatives,Hydroxysteroids,3,7
Allantoin,C4H6N4O3,97-59-6,CAS_RN:97-59-6,POJWUDADGALRAB-UHFFFAOYSA-N,POJWUDADGALRAB-UHFFFAOYSA-N,204,C1(C(=O)NC(=O)N1)NC(=O)N,157.0373,[M-H],-1,126.7,1.254,0.0099,126.7,1,Organic compounds,Organoheterocyclic compounds,Azoles,Imidazoles,7,"7, 8"
Allantoin,C4H6N4O3,97-59-6,CAS_RN:97-59-6,POJWUDADGALRAB-UHFFFAOYSA-N,POJWUDADGALRAB-UHFFFAOYSA-N,204,C1(C(=O)NC(=O)N1)NC(=O)N,181.0325,[M+Na],1,143.3,1.396,0.0097,143.3,1,Organic compounds,Organoheterocyclic compounds,Azoles,Imidazoles,7,"7, 8"
allo-Threonine,C4H9NO3,28954-12-3,CAS_RN:28954-12-3,AYFVYJQAPQTCCC-HRFVKAFMSA-N,AYFVYJQAPQTCCC-HRFVKAFMSA-N,99289,C[C@@H]([C@@H](C(=O)O)N)O,118.0515,[M-H],-1,119.7,0.681,0.0057,119.7,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
Allose,C6H12O6,2595-97-3,CAS_RN:2595-97-3,WQZGKKKJIJFFOK-UHFFFAOYSA-N,WQZGKKKJIJFFOK-UHFFFAOYSA-N,206,C(C1C(C(C(C(O1)O)O)O)O)O,203.0542,[M+Na],1,143,0.337,0.0024,143,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
Allose,C6H12O6,2595-97-3,CAS_RN:2595-97-3,WQZGKKKJIJFFOK-UHFFFAOYSA-N,WQZGKKKJIJFFOK-UHFFFAOYSA-N,206,C(C1C(C(C(C(O1)O)O)O)O)O,203.0542,[M+Na],1,146.1,0.115,8.00E-04,146.1,2,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
alpha-D-Glucose,C6H12O6,492-62-6,CAS_RN:492-62-6,WQZGKKKJIJFFOK-DVKNGEFBSA-N,WQZGKKKJIJFFOK-DVKNGEFBSA-N,79025,C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O,203.0533,[M+Na],1,146.5,0.177,0.0012,146.5,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
alpha-D-Glucose,C6H12O6,492-62-6,CAS_RN:492-62-6,WQZGKKKJIJFFOK-DVKNGEFBSA-N,WQZGKKKJIJFFOK-DVKNGEFBSA-N,79025,C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O,203.0526,[M+Na],1,147.1,0.292,0.002,147.1,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,6,6
alpha-D-Glucose-1-phosphate Disodium Salt Hydrate,C6H13O9P,56401-20-8,CAS_RN:56401-20-8,INXMOHFFQYLBED-CXWKFSMRSA-L,HXXFSFRBOHSIMQ-VFUOTHLCSA-N,65533,C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O,259.0228,[M-H],-1,149.4,0.952,0.0064,149.4,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,7,"7, 8"
alpha-D-Glucose-1-phosphate Disodium Salt Hydrate,C6H13O9P,56401-20-8,CAS_RN:56401-20-8,INXMOHFFQYLBED-CXWKFSMRSA-L,HXXFSFRBOHSIMQ-VFUOTHLCSA-N,65533,C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O,283.0192,[M+Na],1,159.4,1.367,0.0086,159.4,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,7,"7, 8"
alpha-Ketoglutaric Acid,C5H6O5,328-50-7,CAS_RN:328-50-7,KPGXRSRHYNQIFN-UHFFFAOYSA-N,KPGXRSRHYNQIFN-UHFFFAOYSA-N,51,C(CC(=O)O)C(=O)C(=O)O,145.0137,[M-H],-1,125.2,0.461,0.0037,125.2,1,Organic compounds,Organic acids and derivatives,Keto acids and derivatives,Gamma-keto acids and derivatives,3,7
alpha-Linolenic acid (PC18:3),C18H30O2,463-40-1,CAS_RN:463-40-1,DTOSIQBPPRVQHS-PDBXOOCHSA-N,DTOSIQBPPRVQHS-PDBXOOCHSA-N,5280934,CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O,277.2167,[M-H],-1,173.9,0.1,6.00E-04,173.9,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Lineolic acids and derivatives,3,7
alpha-Linolenic acid (PC18:3),C18H30O2,463-40-1,CAS_RN:463-40-1,DTOSIQBPPRVQHS-PDBXOOCHSA-N,DTOSIQBPPRVQHS-PDBXOOCHSA-N,5280934,CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O,301.2143,[M+Na],1,170.9,0.474,0.0028,170.9,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Lineolic acids and derivatives,3,7
alpha-Muricholic Acid,C24H40O5,2393-58-0,CAS_RN:2393-58-0,DKPMWHFRUGMUKF-GDYCBZMLSA-N,DKPMWHFRUGMUKF-GDYCBZMLSA-N,5283852,C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C,407.2798,[M-H],-1,205.6,0.251,0.0012,205.6,1,Organic compounds,Lipids and lipid-like molecules,Steroids and steroid derivatives,"Bile acids, alcohols and derivatives",3,7
alpha-Nicotinamide Adenine Dinucleotide Sacchatomyces Cerevisiae,C21H27N7O14P2,7298-93-3,CAS_RN:7298-93-3,BAWFJGJZGIEFAR-UHFFFAOYSA-N,BAWFJGJZGIEFAR-UHFFFAOYSA-O,926,C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N,662.1013,[M-H],-1,226.4,0.463,0.002,226.4,1,Organic compounds,"Nucleosides, nucleotides, and analogues",(5'->5')-dinucleotides,NA,3,7
alpha-Nicotinamide Adenine Dinucleotide Sacchatomyces Cerevisiae,C21H27N7O14P2,7298-93-3,CAS_RN:7298-93-3,BAWFJGJZGIEFAR-UHFFFAOYSA-N,BAWFJGJZGIEFAR-UHFFFAOYSA-O,926,C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N,664.1169,[M+H],1,240.4,1.263,0.0053,240.4,1,Organic compounds,"Nucleosides, nucleotides, and analogues",(5'->5')-dinucleotides,NA,3,7
alpha-Nicotinamide Adenine Dinucleotide Sacchatomyces Cerevisiae,C21H27N7O14P2,7298-93-3,CAS_RN:7298-93-3,BAWFJGJZGIEFAR-UHFFFAOYSA-N,BAWFJGJZGIEFAR-UHFFFAOYSA-O,926,C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N,686.0989,[M+Na],1,233.2,1.764,0.0076,233.2,1,Organic compounds,"Nucleosides, nucleotides, and analogues",(5'->5')-dinucleotides,NA,3,7
alpha-Tocopherol,C29H50O2,59-02-9,CAS_RN:59-02-9,GVJHHUAWPYXKBD-IEOSBIPESA-N,GVJHHUAWPYXKBD-IEOSBIPESA-N,14985,CC1=C(C2=C(CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=C1O)C)C,429.3726,[M-H],-1,208.9,0.264,0.0013,208.9,1,Organic compounds,Lipids and lipid-like molecules,Prenol lipids,Quinone and hydroquinone lipids,3,7
alpha-Tocopherol,C29H50O2,59-02-9,CAS_RN:59-02-9,GVJHHUAWPYXKBD-IEOSBIPESA-N,GVJHHUAWPYXKBD-IEOSBIPESA-N,14985,CC1=C(C2=C(CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=C1O)C)C,431.3883,[M+H],1,213,0.514,0.0024,213,1,Organic compounds,Lipids and lipid-like molecules,Prenol lipids,Quinone and hydroquinone lipids,3,7
Amentoflavone,C30H18O10,1617-53-4,CAS_RN:1617-53-4,YUSWMAULDXZHPY-UHFFFAOYSA-N,YUSWMAULDXZHPY-UHFFFAOYSA-N,5281600,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,537.0822,[M-H],-1,216.5,0.209,0.001,216.5,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Phenylpyruvic acid derivatives,3,7
Amentoflavone,C30H18O10,1617-53-4,CAS_RN:1617-53-4,YUSWMAULDXZHPY-UHFFFAOYSA-N,YUSWMAULDXZHPY-UHFFFAOYSA-N,5281600,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,539.0978,[M+H],1,228.7,0.45,0.002,228.7,1,Organic compounds,Phenylpropanoids and polyketides,Flavonoids,Biflavonoids and polyflavonoids,3,7
Anabasine,C10H14N2,40774-73-0,CAS_RN:40774-73-0,MTXSIJUGVMTTMU-UHFFFAOYSA-N,MTXSIJUGVMTTMU-UHFFFAOYSA-N,2181,C1CCNC(C1)C2=CN=CC=C2,163.1235,[M+H],1,139.3,0.703,0.005,139.3,1,Organic compounds,Alkaloids and derivatives,NA,NA,3,7
Androstenedione,C19H26O2,63-05-8,CAS_RN:63-05-8,AEMFNILZOJDQLW-QAGGRKNESA-N,AEMFNILZOJDQLW-QAGGRKNESA-N,6128,C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C,287.2011,[M+H],1,182.8,1.049,0.0057,182.8,1,Organic compounds,Lipids and lipid-like molecules,Steroids and steroid derivatives,Androstane steroids,3,7
Androstenedione,C19H26O2,63-05-8,CAS_RN:63-05-8,AEMFNILZOJDQLW-QAGGRKNESA-N,AEMFNILZOJDQLW-QAGGRKNESA-N,6128,C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C,309.183,[M+Na],1,203.4,1.827,0.009,203.4,1,Organic compounds,Lipids and lipid-like molecules,Steroids and steroid derivatives,Androstane steroids,3,7
Angiotensin I,C62H89N17O14,9041-90-1,CAS_RN:9041-90-1,ORWYRWWVDCYOMK-HBZPZAIKSA-N,ORWYRWWVDCYOMK-HBZPZAIKSA-N,3081372,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)N[C@@H](CC4=CN=CN4)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)N,648.8466,[M+2H],2,387.9,0.626,0.0016,193.9,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",6,6
Angiotensin I,C62H89N17O14,9041-90-1,CAS_RN:9041-90-1,ORWYRWWVDCYOMK-HBZPZAIKSA-N,ORWYRWWVDCYOMK-HBZPZAIKSA-N,3081372,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)N[C@@H](CC4=CN=CN4)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)N,432.9003,[M+3H],3,475.9,1.287,0.0027,158.6,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",6,6
Angiotensin I,C62H89N17O14,9041-90-1,CAS_RN:9041-90-1,ORWYRWWVDCYOMK-HBZPZAIKSA-N,ORWYRWWVDCYOMK-HBZPZAIKSA-N,3081372,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)N[C@@H](CC4=CN=CN4)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)N,324.9272,[M+4H],4,550.3,0.978,0.0018,137.6,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",5,6
Angiotensin I,C62H89N17O14,9041-90-1,CAS_RN:9041-90-1,ORWYRWWVDCYOMK-HBZPZAIKSA-N,ORWYRWWVDCYOMK-HBZPZAIKSA-N,3081372,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)N[C@@H](CC4=CN=CN4)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)N,1296.6853,[M+H],1,356.5,0.977,0.0027,356.5,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",6,6
Angiotensin II,C50H71N13O12,11128-99-7,CAS_RN:11128-99-7,CZGUSIXMZVURDU-JZXHSEFVSA-N,CZGUSIXMZVURDU-JZXHSEFVSA-N,172198,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,523.7751,[M+2H],2,314,0.409,0.0013,157,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",6,6
Angiotensin II,C50H71N13O12,11128-99-7,CAS_RN:11128-99-7,CZGUSIXMZVURDU-JZXHSEFVSA-N,CZGUSIXMZVURDU-JZXHSEFVSA-N,172198,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,349.5193,[M+3H],3,354.4,0.723,0.002,118.1,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",6,6
Angiotensin II,C50H71N13O12,11128-99-7,CAS_RN:11128-99-7,CZGUSIXMZVURDU-JZXHSEFVSA-N,CZGUSIXMZVURDU-JZXHSEFVSA-N,172198,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,1046.5423,[M+H],1,314,0.409,0.0013,314,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",6,6
Aniline-2-sulfonate,C6H7NO3S,88-21-1,CAS_RN:88-21-1,ZMCHBSMFKQYNKA-UHFFFAOYSA-N,ZMCHBSMFKQYNKA-UHFFFAOYSA-N,6926,C1=CC=C(C(=C1)N)S(=O)(=O)O,172.0079,[M-H],-1,131.9,1.505,0.0114,131.9,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Benzenesulfonic acids and derivatives,7,"7, 8"
Aniline-2-sulfonate,C6H7NO3S,88-21-1,CAS_RN:88-21-1,ZMCHBSMFKQYNKA-UHFFFAOYSA-N,ZMCHBSMFKQYNKA-UHFFFAOYSA-N,6926,C1=CC=C(C(=C1)N)S(=O)(=O)O,196.0044,[M+Na],1,152.3,0.475,0.0031,152.3,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Benzenesulfonic acids and derivatives,3,7
Anserine,C10H16N4O3,10030-52-1,CAS_RN:10030-52-1,FMKOJHQHASLBPH-UHFFFAOYSA-N,FMKOJHQHASLBPH-UHFFFAOYSA-N,6362,CC(C)I,239.1157,[M-H],-1,154.9,0.129,8.00E-04,154.9,1,Organic compounds,Organic acids and derivatives,Peptidomimetics,Hybrid peptides,4,8
Anserine,C10H16N4O3,10030-52-1,CAS_RN:10030-52-1,FMKOJHQHASLBPH-UHFFFAOYSA-N,FMKOJHQHASLBPH-UHFFFAOYSA-N,6362,CC(C)I,241.1298,[M+H],1,154,0.311,0.002,154,1,Organic compounds,Organic acids and derivatives,Peptidomimetics,Hybrid peptides,4,8
Anserine,C10H16N4O3,10030-52-1,CAS_RN:10030-52-1,FMKOJHQHASLBPH-UHFFFAOYSA-N,FMKOJHQHASLBPH-UHFFFAOYSA-N,6362,CC(C)I,263.1116,[M+Na],1,156.4,0.556,0.0036,156.4,1,Organic compounds,Organic acids and derivatives,Peptidomimetics,Hybrid peptides,4,8
Anthracene,C14H10,120-12-7,CAS_RN:120-12-7,MWPLVEDNUUSJAV-UHFFFAOYSA-N,MWPLVEDNUUSJAV-UHFFFAOYSA-N,8418,C1=CC=C2C=C3C=CC=CC3=CC2=C1,178.0782,[M*],1,132.3,0.495,0.0037,132.3,1,Organic compounds,Benzenoids,Anthracenes,NA,4,"1, 7"
Anthracene,C14H10,120-12-7,CAS_RN:120-12-7,MWPLVEDNUUSJAV-UHFFFAOYSA-N,MWPLVEDNUUSJAV-UHFFFAOYSA-N,8418,C1=CC=C2C=C3C=CC=CC3=CC2=C1,179.0861,[M+H],1,133.3,0,0.0038,133.3,1,Organic compounds,Benzenoids,Anthracenes,NA,5,1
Anthranilate,C7H7NO2,118-92-3,CAS_RN:118-92-3,RWZYAGGXGHYGMB-UHFFFAOYSA-N,RWZYAGGXGHYGMB-UHFFFAOYSA-N,227,C1=CC=C(C(=C1)C(=O)O)N,136.0416,[M-H],-1,126.1,1.162,0.0092,126.1,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Benzoic acids and derivatives,4,8
Arabitol,C5H12O5,7643-75-6,CAS_RN:7643-75-6,HEBKCHPVOIAQTA-IMJSIDKUSA-N,HEBKCHPVOIAQTA-IMJSIDKUSA-N,439255,C([C@@H](C([C@H](CO)O)O)O)O,151.061,[M-H],-1,125.2,0.616,0.0049,125.2,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
Arabitol,C5H12O5,7643-75-6,CAS_RN:7643-75-6,HEBKCHPVOIAQTA-IMJSIDKUSA-N,HEBKCHPVOIAQTA-IMJSIDKUSA-N,439255,C([C@@H](C([C@H](CO)O)O)O)O,175.0577,[M+Na],1,136,0.551,0.0041,136,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
Arachidonic Acid (20:4),C20H32O2,506-32-1,CAS_RN:506-32-1,YZXBAPSDXZZRGB-DOFZRALJSA-N,YZXBAPSDXZZRGB-DOFZRALJSA-N,444899,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O,303.233,[M-H],-1,183,0.758,0.0041,183,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,6,6
Arachidonic Acid (20:4),C20H32O2,506-32-1,CAS_RN:506-32-1,YZXBAPSDXZZRGB-DOFZRALJSA-N,YZXBAPSDXZZRGB-DOFZRALJSA-N,444899,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O,303.2324,[M-H],-1,181.6,0.058,3.00E-04,181.6,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,3,7
Arachidonic Acid (20:4),C20H32O2,506-32-1,CAS_RN:506-32-1,YZXBAPSDXZZRGB-DOFZRALJSA-N,YZXBAPSDXZZRGB-DOFZRALJSA-N,444899,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O,327.23,[M+Na],1,179.8,0.679,0.0038,179.8,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,3,7
Astilbin,C21H22O11,29838-67-3,CAS_RN:29838-67-3,ZROGCCBNZBKLEL-MPRHSVQHSA-N,ZROGCCBNZBKLEL-MPRHSVQHSA-N,119258,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,449.1084,[M-H],-1,197.7,0.667,0.0034,197.7,1,Organic compounds,Phenylpropanoids and polyketides,Flavonoids,Flavonoid glycosides,3,7
Astilbin,C21H22O11,29838-67-3,CAS_RN:29838-67-3,ZROGCCBNZBKLEL-MPRHSVQHSA-N,ZROGCCBNZBKLEL-MPRHSVQHSA-N,119258,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,451.124,[M+H],1,204.6,0.351,0.0017,204.6,1,Organic compounds,Phenylpropanoids and polyketides,Flavonoids,Flavonoid glycosides,3,7
Astilbin,C21H22O11,29838-67-3,CAS_RN:29838-67-3,ZROGCCBNZBKLEL-MPRHSVQHSA-N,ZROGCCBNZBKLEL-MPRHSVQHSA-N,119258,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,473.106,[M+Na],1,211.3,0.425,0.002,211.3,1,Organic compounds,Phenylpropanoids and polyketides,Flavonoids,Flavonoid glycosides,3,7
Atrazine,C8H14ClN5,1912-24-9,CAS_RN:1912-24-9,MXWJVTOOROXGIU-UHFFFAOYSA-N,MXWJVTOOROXGIU-UHFFFAOYSA-N,2256,CCNC1=NC(=NC(=N1)Cl)NC(C)C,216.1016,[M+H],1,149.8,0.447,0.003,149.8,1,Organic compounds,Organoheterocyclic compounds,Triazines,"1,3,5-triazines",3,7
Azelate,C9H16O4,123-99-9,CAS_RN:123-99-9,BDJRBEYXGGNYIS-UHFFFAOYSA-N,BDJRBEYXGGNYIS-UHFFFAOYSA-N,2266,C(CCCC(=O)O)CCCC(=O)O,209.0803,[M-2H+Na],-1,142.1,0.459,0.0032,142.1,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,4,8
Azelate,C9H16O4,123-99-9,CAS_RN:123-99-9,BDJRBEYXGGNYIS-UHFFFAOYSA-N,BDJRBEYXGGNYIS-UHFFFAOYSA-N,2266,C(CCCC(=O)O)CCCC(=O)O,187.0976,[M-H],-1,140.1,0.433,0.0031,140.1,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,4,8
Azelate,C9H16O4,123-99-9,CAS_RN:123-99-9,BDJRBEYXGGNYIS-UHFFFAOYSA-N,BDJRBEYXGGNYIS-UHFFFAOYSA-N,2266,C(CCCC(=O)O)CCCC(=O)O,211.0945,[M+Na],1,148.7,0.456,0.0031,148.7,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,4,8
B-Cortol,C21H36O5,667-65-2,CAS_RN:667-65-2,FFPUNPBUZDTHJI-ZFOKFBPFSA-N,FFPUNPBUZDTHJI-ZFOKFBPFSA-N,246164,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,367.2484,[M-H],-1,202,0.725,0.0036,202,1,Organic compounds,Lipids and lipid-like molecules,Steroids and steroid derivatives,Hydroxysteroids,3,7
B-Cortol,C21H36O5,667-65-2,CAS_RN:667-65-2,FFPUNPBUZDTHJI-ZFOKFBPFSA-N,FFPUNPBUZDTHJI-ZFOKFBPFSA-N,246164,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,391.246,[M+Na],1,203.3,0.403,0.002,203.3,1,Organic compounds,Lipids and lipid-like molecules,Steroids and steroid derivatives,Hydroxysteroids,3,7
Benz(j)aceanthrylene,C20H12,202-33-5,CAS_RN:202-33-5,OSKRAISUPBTHCP-UHFFFAOYSA-N,OSKRAISUPBTHCP-UHFFFAOYSA-N,104987,C1=CC=C2C(=C1)C=CC3=C2C=C4C=CC=C5C4=C3C=C5,252.0939,[M*],1,150.9,0.417,0.0028,150.9,1,Organic compounds,Benzenoids,Pyrenes,Benzopyrenes,3,7
Benzanthrone,C17H10O,82-05-3,CAS_RN:82-05-3,HUKPVYBUJRAUAG-UHFFFAOYSA-N,HUKPVYBUJRAUAG-UHFFFAOYSA-N,6697,C1=CC=C2C(=C1)C3=CC=CC4=C3C(=CC=C4)C2=O,230.0732,[M*],1,142.9,0.428,0.003,142.9,1,Organic compounds,Benzenoids,Anthracenes,NA,3,7
Benzanthrone,C17H10O,82-05-3,CAS_RN:82-05-3,HUKPVYBUJRAUAG-UHFFFAOYSA-N,HUKPVYBUJRAUAG-UHFFFAOYSA-N,6697,C1=CC=C2C(=C1)C3=CC=CC4=C3C(=CC=C4)C2=O,231.081,[M+H],1,144,0.356,0.0025,144,1,Organic compounds,Benzenoids,Anthracenes,NA,3,7
Benzo(a)pyrene,C20H12,50-32-8,CAS_RN:50-32-8,FMMWHPNWAFZXNH-UHFFFAOYSA-N,FMMWHPNWAFZXNH-UHFFFAOYSA-N,2336,C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC=C5)C=C3,252.0939,[M*],1,149.5,0.309,0.0021,149.5,1,Organic compounds,Benzenoids,Pyrenes,Benzopyrenes,3,7
Benzo(a)pyrene,C20H12,50-32-8,CAS_RN:50-32-8,FMMWHPNWAFZXNH-UHFFFAOYSA-N,FMMWHPNWAFZXNH-UHFFFAOYSA-N,2336,C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC=C5)C=C3,253.1017,[M+H],1,150.3,0.47,0.0031,150.3,1,Organic compounds,Benzenoids,Pyrenes,Benzopyrenes,3,7
Benzo(b)fluoranthene,C20H12,205-99-2,CAS_RN:205-99-2,FTOVXSOBNPWTSH-UHFFFAOYSA-N,FTOVXSOBNPWTSH-UHFFFAOYSA-N,9153,C1=CC=C2C3=C4C(=CC=C3)C5=CC=CC=C5C4=CC2=C1,252.0939,[M*],1,150.2,0.54,0.0036,150.2,1,Organic compounds,Benzenoids,Pyrenes,Benzopyrenes,3,7
"Benzo(g,h,i)perylene",C22H12,191-24-2,CAS_RN:191-24-2,GYFAGKUZYNFMBN-UHFFFAOYSA-N,GYFAGKUZYNFMBN-UHFFFAOYSA-N,9117,C1=CC2=C3C(=C1)C4=CC=CC5=C4C6=C(C=C5)C=CC(=C36)C=C2,276.0939,[M*],1,154,0.471,0.0031,154,1,Organic compounds,Benzenoids,Pyrenes,Benzopyrenes,3,7
"Benzo(g,h,i)perylene",C22H12,191-24-2,CAS_RN:191-24-2,GYFAGKUZYNFMBN-UHFFFAOYSA-N,GYFAGKUZYNFMBN-UHFFFAOYSA-N,9117,C1=CC2=C3C(=C1)C4=CC=CC5=C4C6=C(C=C5)C=CC(=C36)C=C2,277.1017,[M+H],1,155.5,0.374,0.0024,155.5,1,Organic compounds,Benzenoids,Pyrenes,Benzopyrenes,3,7
Benzo(k)fluoranthene,C20H12,207-08-9,CAS_RN:207-08-9,HAXBIWFMXWRORI-UHFFFAOYSA-N,HAXBIWFMXWRORI-UHFFFAOYSA-N,9158,C1=CC=C2C=C3C4=CC=CC5=C4C(=CC=C5)C3=CC2=C1,252.0939,[M*],1,151.2,0.426,0.0028,151.2,1,Organic compounds,Benzenoids,Pyrenes,Benzopyrenes,3,7
Benzo(k)fluoranthene,C20H12,207-08-9,CAS_RN:207-08-9,HAXBIWFMXWRORI-UHFFFAOYSA-N,HAXBIWFMXWRORI-UHFFFAOYSA-N,9158,C1=CC=C2C=C3C4=CC=CC5=C4C(=CC=C5)C3=CC2=C1,253.1017,[M+H],1,152.6,0.783,0.0051,152.6,1,Organic compounds,Benzenoids,Anthracenes,NA,3,7
beta-D-Glucosamine,C6H13NO5,3416-24-8,CAS_RN:3416-24-8,MSWZFWKMSRAUBD-QZABAPFNSA-N,MSWZFWKMSRAUBD-QZABAPFNSA-N,441477,C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)N)O)O)O,180.1052,[M+H],1,134.7,0.396,0.0029,134.7,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,3,7
beta-D-Glucosamine,C6H13NO5,3416-24-8,CAS_RN:3416-24-8,MSWZFWKMSRAUBD-QZABAPFNSA-N,MSWZFWKMSRAUBD-QZABAPFNSA-N,441477,C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)N)O)O)O,202.0871,[M+Na],1,146.3,0.494,0.0034,146.3,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,3,7
beta-Gentiobiose,C12H22O11,554-91-6,CAS_RN:554-91-6,DLRVVLDZNNYCBX-LIZSDCNHSA-N,DLRVVLDZNNYCBX-LIZSDCNHSA-N,441422,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,341.1084,[M-H],-1,180.2,0.778,0.0043,180.2,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,3,7
beta-Gentiobiose,C12H22O11,554-91-6,CAS_RN:554-91-6,DLRVVLDZNNYCBX-LIZSDCNHSA-N,DLRVVLDZNNYCBX-LIZSDCNHSA-N,441422,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,365.106,[M+Na],1,179.4,0.528,0.0029,179.4,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,3,7
beta-Glycerophosphate,C3H9O6P,154804-51-0,CAS_RN:154804-51-0,UOCRSCMEIHYRII-UHFFFAOYSA-N,DHCLVCXQIBBOPH-UHFFFAOYSA-N,2526,C(C(CO)OP(=O)(O)O)O,192.9889,[M-2H+Na],-1,147.3,0.283,0.0019,147.3,1,Organic compounds,Lipids and lipid-like molecules,Glycerophospholipids,Glycerophosphates,4,8
beta-Glycerophosphate,C3H9O6P,154804-51-0,CAS_RN:154804-51-0,UOCRSCMEIHYRII-UHFFFAOYSA-N,DHCLVCXQIBBOPH-UHFFFAOYSA-N,2526,C(C(CO)OP(=O)(O)O)O,171.0071,[M-H],-1,126.5,0.238,0.0019,126.5,1,Organic compounds,Lipids and lipid-like molecules,Glycerophospholipids,Glycerophosphates,4,8
beta-Glycerophosphate,C3H9O6P,154804-51-0,CAS_RN:154804-51-0,UOCRSCMEIHYRII-UHFFFAOYSA-N,DHCLVCXQIBBOPH-UHFFFAOYSA-N,2526,C(C(CO)OP(=O)(O)O)O,195.0032,[M+Na],1,140.6,0.129,9.00E-04,140.6,1,Organic compounds,Lipids and lipid-like molecules,Glycerophospholipids,Glycerophosphates,4,8
beta-Muricholic Acid,C24H40O5,2393-59-1,CAS_RN:2393-59-1,DKPMWHFRUGMUKF-CRKPLTDNSA-N,DKPMWHFRUGMUKF-CRKPLTDNSA-N,5283853,C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H]([C@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C,407.2798,[M-H],-1,201.2,0.492,0.0024,201.2,1,Organic compounds,Lipids and lipid-like molecules,Steroids and steroid derivatives,"Bile acids, alcohols and derivatives",3,7
beta-Nicotinamide Adenine Dinucleotide,C21H27N7O14P2,53-84-9,CAS_RN:53-84-9,BAWFJGJZGIEFAR-NNYOXOHSSA-O,BAWFJGJZGIEFAR-NNYOXOHSSA-O,5893,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=C(N=CN=C54)N)O)O)O)O)C(=O)N,684.0861,[M-2H+Na],-1,230.6,0.271,0.0012,230.6,1,Organic compounds,"Nucleosides, nucleotides, and analogues",(5'->5')-dinucleotides,NA,4,8
beta-Nicotinamide Adenine Dinucleotide,C21H27N7O14P2,53-84-9,CAS_RN:53-84-9,BAWFJGJZGIEFAR-NNYOXOHSSA-O,BAWFJGJZGIEFAR-NNYOXOHSSA-O,5893,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=C(N=CN=C54)N)O)O)O)O)C(=O)N,662.107,[M-H],-1,225.2,2.064,0.0092,225.2,1,Organic compounds,"Nucleosides, nucleotides, and analogues",(5'->5')-dinucleotides,NA,7,"7, 8"
beta-Nicotinamide Adenine Dinucleotide,C21H27N7O14P2,53-84-9,CAS_RN:53-84-9,BAWFJGJZGIEFAR-NNYOXOHSSA-O,BAWFJGJZGIEFAR-NNYOXOHSSA-O,5893,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=C(N=CN=C54)N)O)O)O)O)C(=O)N,664.1143,[M+H],1,227.7,0.474,0.0021,227.7,1,Organic compounds,"Nucleosides, nucleotides, and analogues",(5'->5')-dinucleotides,NA,7,"7, 8"
beta-Nicotinamide Adenine Dinucleotide,C21H27N7O14P2,53-84-9,CAS_RN:53-84-9,BAWFJGJZGIEFAR-NNYOXOHSSA-O,BAWFJGJZGIEFAR-NNYOXOHSSA-O,5893,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=C(N=CN=C54)N)O)O)O)O)C(=O)N,686.0963,[M+Na],1,223.5,1.33,0.006,223.5,1,Organic compounds,"Nucleosides, nucleotides, and analogues",(5'->5')-dinucleotides,NA,7,"7, 8"
beta-Pseudouridine,C9H12N2O6,1445-07-4,CAS_RN:1445-07-4,PTJWIQPHWPFNBW-GBNDHIKLSA-N,PTJWIQPHWPFNBW-GBNDHIKLSA-N,15047,C1=C(C(=O)NC(=O)N1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O,243.0617,[M-H],-1,150.3,0.058,4.00E-04,150.3,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Nucleoside and nucleotide analogues,NA,3,7
beta-Pseudouridine,C9H12N2O6,1445-07-4,CAS_RN:1445-07-4,PTJWIQPHWPFNBW-GBNDHIKLSA-N,PTJWIQPHWPFNBW-GBNDHIKLSA-N,15047,C1=C(C(=O)NC(=O)N1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O,267.0593,[M+Na],1,163.1,0.452,0.0028,163.1,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Nucleoside and nucleotide analogues,NA,3,7
Betaine,C5H11NO2,107-43-7,CAS_RN:107-43-7,KWIUHFFTVRNATP-UHFFFAOYSA-N,KWIUHFFTVRNATP-UHFFFAOYSA-O,248,C[N+](C)(C)CC(=O)O,118.0868,[M+H],1,121.1,0.222,0.0018,121.1,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",9,6
Betaine,C5H11NO2,107-43-7,CAS_RN:107-43-7,KWIUHFFTVRNATP-UHFFFAOYSA-N,KWIUHFFTVRNATP-UHFFFAOYSA-O,248,C[N+](C)(C)CC(=O)O,118.0853,[M+H],1,121.1,0.271,0.0022,121.1,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",7,"7, 8"
Betaine,C5H11NO2,107-43-7,CAS_RN:107-43-7,KWIUHFFTVRNATP-UHFFFAOYSA-N,KWIUHFFTVRNATP-UHFFFAOYSA-O,248,C[N+](C)(C)CC(=O)O,156.041,[M+K],1,130.4,0.443,0.0034,130.4,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
Betaine,C5H11NO2,107-43-7,CAS_RN:107-43-7,KWIUHFFTVRNATP-UHFFFAOYSA-N,KWIUHFFTVRNATP-UHFFFAOYSA-O,248,C[N+](C)(C)CC(=O)O,140.067,[M+Na],1,133.8,0.832,0.0062,133.8,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",7,"7, 8"
Biliverdin,C33H34N4O6,55482-27-4,CAS_RN:55482-27-4,NMGSCKVUURHINJ-DAZZNVSASA-N,RCNSAJSGRJSBKK-YKSNQIBWSA-N,5353439,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,581.2404,[M-H],-1,246.1,0.33,0.0013,246.1,1,Organic compounds,Organoheterocyclic compounds,Tetrapyrroles and derivatives,Bilirubins,4,8
Biliverdin,C33H34N4O6,55482-27-4,CAS_RN:55482-27-4,NMGSCKVUURHINJ-DAZZNVSASA-N,RCNSAJSGRJSBKK-YKSNQIBWSA-N,5353439,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,583.2548,[M+H],1,244.1,0.427,0.0018,244.1,1,Organic compounds,Organoheterocyclic compounds,Tetrapyrroles and derivatives,Bilirubins,4,8
Biliverdin,C33H34N4O6,55482-27-4,CAS_RN:55482-27-4,NMGSCKVUURHINJ-DAZZNVSASA-N,RCNSAJSGRJSBKK-YKSNQIBWSA-N,5353439,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,605.2362,[M+Na],1,246.8,0.65,0.0026,246.8,1,Organic compounds,Organoheterocyclic compounds,Tetrapyrroles and derivatives,Bilirubins,4,8
Biochanin A,C16H12O5,491-80-5,CAS_RN:491-80-5,WUADCCWRTIWANL-UHFFFAOYSA-N,WUADCCWRTIWANL-UHFFFAOYSA-N,5280373,COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O,283.0606,[M-H],-1,169.8,0.2,0.0012,169.8,1,Organic compounds,Phenylpropanoids and polyketides,Isoflavonoids,O-methylated isoflavonoids,3,7
Bis(2-ethylhexyl)phthalate,C24H38O4,117-81-7,CAS_RN:117-81-7,BJQHLKABXJIVAM-UHFFFAOYSA-N,BJQHLKABXJIVAM-UHFFFAOYSA-N,8343,CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC,407.2794,[M-H+H2O],-1,202.9,0.215,0.0011,202.9,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Benzoic acids and derivatives,4,8
Bis(2-ethylhexyl)phthalate,C24H38O4,117-81-7,CAS_RN:117-81-7,BJQHLKABXJIVAM-UHFFFAOYSA-N,BJQHLKABXJIVAM-UHFFFAOYSA-N,8343,CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC,391.2822,[M+H],1,212.2,0.267,0.0013,212.2,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Benzoic acids and derivatives,4,8
Bis(2-ethylhexyl)phthalate,C24H38O4,117-81-7,CAS_RN:117-81-7,BJQHLKABXJIVAM-UHFFFAOYSA-N,BJQHLKABXJIVAM-UHFFFAOYSA-N,8343,CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC,413.2655,[M+Na],1,216,0.286,0.0013,216,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Benzoic acids and derivatives,4,8
Bishomo-gamma-linolenic Acid (20:3),C20H34O2,1783-84-2,CAS_RN:1783-84-2,HOBAELRKJCKHQD-QNEBEIHSSA-N,HOBAELRKJCKHQD-QNEBEIHSSA-N,5280581,CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O,305.248,[M-H],-1,182,0.209,0.0011,182,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,3,7
Bishomo-gamma-linolenic Acid (20:3),C20H34O2,1783-84-2,CAS_RN:1783-84-2,HOBAELRKJCKHQD-QNEBEIHSSA-N,HOBAELRKJCKHQD-QNEBEIHSSA-N,5280581,CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O,329.2456,[M+Na],1,182.2,0.914,0.005,182.2,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,3,7
Bradykinin,C50H73N15O11,58-82-2,CAS_RN:58-82-2,QXZGBUJJYSLZLT-FDISYFBBSA-N,QXZGBUJJYSLZLT-FDISYFBBSA-N,439201,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,530.7885,[M+2H],2,344.2,0.913,0.0027,172.1,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",6,6
Bradykinin,C50H73N15O11,58-82-2,CAS_RN:58-82-2,QXZGBUJJYSLZLT-FDISYFBBSA-N,QXZGBUJJYSLZLT-FDISYFBBSA-N,439201,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,354.1949,[M+3H],3,448.3,0.845,0.0019,149.4,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",6,6
Bradykinin,C50H73N15O11,58-82-2,CAS_RN:58-82-2,QXZGBUJJYSLZLT-FDISYFBBSA-N,QXZGBUJJYSLZLT-FDISYFBBSA-N,439201,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,1060.5692,[M+H],1,314.6,0.717,0.0023,314.6,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",6,6
C17 Ceramide,C35H69NO3,67492-16-4,CAS_RN:67492-16-4,ICWGMOFDULMCFL-QKSCFGQVSA-N,ICWGMOFDULMCFL-QKSCFGQVSA-N,44584335,CCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O,1126.043,[2M+Na],1,463.5,0.085,2.00E-04,463.5,1,Organic compounds,Lipids and lipid-like molecules,Sphingolipids,Ceramides,3,0
C17 Ceramide,C35H69NO3,67492-16-4,CAS_RN:67492-16-4,ICWGMOFDULMCFL-QKSCFGQVSA-N,ICWGMOFDULMCFL-QKSCFGQVSA-N,44584335,CCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O,550.526,[M-H],-1,235.6,0.041,2.00E-04,235.6,1,Organic compounds,Lipids and lipid-like molecules,Sphingolipids,Ceramides,3,0
C17 Ceramide,C35H69NO3,67492-16-4,CAS_RN:67492-16-4,ICWGMOFDULMCFL-QKSCFGQVSA-N,ICWGMOFDULMCFL-QKSCFGQVSA-N,44584335,CCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O,596.5346,[M+HCOO],-1,243.6,0,0,243.6,1,Organic compounds,Lipids and lipid-like molecules,Sphingolipids,Ceramides,3,0
C17 Ceramide,C35H69NO3,67492-16-4,CAS_RN:67492-16-4,ICWGMOFDULMCFL-QKSCFGQVSA-N,ICWGMOFDULMCFL-QKSCFGQVSA-N,44584335,CCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O,534.5278,[M+H-H2O],1,257.9,0.041,2.00E-04,257.9,1,Organic compounds,Lipids and lipid-like molecules,Sphingolipids,Ceramides,3,0
C17 Ceramide,C35H69NO3,67492-16-4,CAS_RN:67492-16-4,ICWGMOFDULMCFL-QKSCFGQVSA-N,ICWGMOFDULMCFL-QKSCFGQVSA-N,44584335,CCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O,552.5329,[M+H],1,260.5,0.082,3.00E-04,260.5,1,Organic compounds,Lipids and lipid-like molecules,Sphingolipids,Ceramides,3,0
C17 Ceramide,C35H69NO3,67492-16-4,CAS_RN:67492-16-4,ICWGMOFDULMCFL-QKSCFGQVSA-N,ICWGMOFDULMCFL-QKSCFGQVSA-N,44584335,CCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O,574.5187,[M+Na],1,255.5,0.041,2.00E-04,255.5,1,Organic compounds,Lipids and lipid-like molecules,Sphingolipids,Ceramides,3,0
C60 Fullerene,C60,99685-96-8,CAS_RN:99685-96-8,XMWRBQBLMFGWIX-UHFFFAOYSA-N,XMWRBQBLMFGWIX-UHFFFAOYSA-N,123591,C12=C3C4=C5C6=C1C7=C8C9=C1C%10=C%11C(=C29)C3=C2C3=C4C4=C5C5=C9C6=C7C6=C7C8=C1C1=C8C%10=C%10C%11=C2C2=C3C3=C4C4=C5C5=C%11C%12=C(C6=C95)C7=C1C1=C%12C5=C%11C4=C3C3=C5C(=C81)C%10=C23,720,[M*],1,210.8,0.358,0.0017,210.8,1,Inorganic compounds,Polyhedralcarbon molecules,NA,NA,6,1
Caffeate,C9H8O4,331-39-5,CAS_RN:331-39-5,QAIPRVGONGVQAS-DUXPYHPUSA-N,QAIPRVGONGVQAS-DUXPYHPUSA-N,689043,C1=CC(=C(C=C1/C=C/C(=O)O)O)O,179.0355,[M-H],-1,133.2,0.64,0.0048,133.2,1,Organic compounds,Phenylpropanoids and polyketides,Cinnamic acids and derivatives,Hydroxycinnamic acids and derivatives,4,8
Caffeine,C8H10N4O2,58-08-2,CAS_RN:58-08-2,RYYVLZVUVIJVGH-UHFFFAOYSA-N,RYYVLZVUVIJVGH-UHFFFAOYSA-N,2519,CN1C=NC2=C1C(=O)N(C(=O)N2C)C,195.0861,[M+H],1,140.6,0.252,0.0018,140.6,1,Organic compounds,Organoheterocyclic compounds,Imidazopyrimidines,Purines and purine derivatives,4,8
Calcium Pantothenate,C18H32CaN2O10,137-08-6,CAS_RN:137-08-6,FAPWYRCQGJNNSJ-UBKPKTQASA-L,GHOKWGTUZJEAQD-ZETCQYMHSA-N,6613,CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O,477.1761,[M+H],1,203,0.49,0.0024,203,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Alcohols and polyols,3,7
Camphene,C10H16,79-92-5,CAS_RN:79-92-5,CRPUJAZIXJMDBK-UHFFFAOYSA-N,CRPUJAZIXJMDBK-UHFFFAOYSA-N,6616,CC1(C2CCC(C2)C1=C)C,137.133,[M+H],1,129.8,0.565,0.0044,129.8,1,Organic compounds,Lipids and lipid-like molecules,Prenol lipids,Monoterpenoids,3,7
Camphene,C10H16,79-92-5,CAS_RN:79-92-5,CRPUJAZIXJMDBK-UHFFFAOYSA-N,CRPUJAZIXJMDBK-UHFFFAOYSA-N,6616,CC1(C2CCC(C2)C1=C)C,159.115,[M+Na],1,132.2,0.284,0.0022,132.2,1,Organic compounds,Lipids and lipid-like molecules,Prenol lipids,Monoterpenoids,3,7
Camphor,C10H16O,76-22-2,CAS_RN:76-22-2,DSSYKIVIOFKYAU-UHFFFAOYSA-N,DSSYKIVIOFKYAU-UHFFFAOYSA-N,2537,CC1(C2CCC1(C(=O)C2)C)C,153.1279,[M+H],1,141.9,0.254,0.0018,141.9,1,Organic compounds,Lipids and lipid-like molecules,Prenol lipids,Monoterpenoids,3,7
Carbocyclic Thromboxane A2,C22H36O3,74034-56-3,CAS_RN:74034-56-3,ZIWNJZLXPXFNGN-LKDGHGMOSA-N,ZIWNJZLXPXFNGN-GXTQQWMXSA-N,5311387,CCCCC[C@@H](/C=C/[C@H]1CC2CC(C2)[C@@H]1C/C=C\CCCC(=O)O)O,347.2586,[M-H],-1,200.4,0.1,5.00E-04,200.4,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,3,7
Carbocyclic Thromboxane A2,C22H36O3,74034-56-3,CAS_RN:74034-56-3,ZIWNJZLXPXFNGN-LKDGHGMOSA-N,ZIWNJZLXPXFNGN-GXTQQWMXSA-N,5311387,CCCCC[C@@H](/C=C/[C@H]1CC2CC(C2)[C@@H]1C/C=C\CCCC(=O)O)O,371.2562,[M+Na],1,202.3,0.649,0.0032,202.3,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,3,7
Carnitine (16:0),C23H45NO4,1935-18-8,CAS_RN:1935-18-8,XOMRRQXKHMYMOC-OAQYLSRUSA-N,XOMRRQXKHMYMOC-OAQYLSRUSA-O,167760,CCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C,400.3427,[M+H],1,214.7,0.423,0.002,214.7,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acid esters,3,7
Carnitine (16:0),C23H45NO4,1935-18-8,CAS_RN:1935-18-8,XOMRRQXKHMYMOC-OAQYLSRUSA-N,XOMRRQXKHMYMOC-OAQYLSRUSA-O,167760,CCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C,422.3246,[M+Na],1,228.9,0.779,0.0034,228.9,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acid esters,3,7
Carnitine 18:1(delta9-cis),C25H47NO4,13962-05-5,CAS_RN:13962-05-5,IPOLTUVFXFHAHI-WHIOSMTNSA-N,IPOLTUVFXFHAHI-WHIOSMTNSA-O,46907934,CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C,426.3583,[M+H],1,217.3,0.648,0.003,217.3,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acid esters,3,7
Carnitine 18:1(delta9-cis),C25H47NO4,13962-05-5,CAS_RN:13962-05-5,IPOLTUVFXFHAHI-WHIOSMTNSA-N,IPOLTUVFXFHAHI-WHIOSMTNSA-O,46907934,CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C,448.3403,[M+Na],1,227.2,0.637,0.0028,227.2,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acid esters,3,7
Carnosine,C9H14N4O3,305-84-0,CAS_RN:305-84-0,CQOVPNPJLQNMDC-ZETCQYMHSA-N,CQOVPNPJLQNMDC-ZETCQYMHSA-N,439224,C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)CCN,225.1008,[M-H],-1,153.1,1.198,0.0078,153.1,1,Organic compounds,Organic acids and derivatives,Peptidomimetics,Hybrid peptides,7,"7, 8"
Carnosine,C9H14N4O3,305-84-0,CAS_RN:305-84-0,CQOVPNPJLQNMDC-ZETCQYMHSA-N,CQOVPNPJLQNMDC-ZETCQYMHSA-N,439224,C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)CCN,227.115,[M+H],1,150.8,0.619,0.0041,150.8,1,Organic compounds,Organic acids and derivatives,Peptidomimetics,Hybrid peptides,7,"7, 8"
Carnosine,C9H14N4O3,305-84-0,CAS_RN:305-84-0,CQOVPNPJLQNMDC-ZETCQYMHSA-N,CQOVPNPJLQNMDC-ZETCQYMHSA-N,439224,C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)CCN,249.0952,[M+Na],1,154.5,0.507,0.0033,154.5,1,Organic compounds,Organic acids and derivatives,Peptidomimetics,Hybrid peptides,4,8
Catechin,C15H14O6,7295-85-4,CAS_RN:7295-85-4,PFTAWBLQPZVEMU-DZGCQCFKSA-N,PFTAWBLQPZVEMU-DZGCQCFKSA-N,9064,C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O,289.0712,[M-H],-1,159.4,0.1,6.00E-04,159.4,1,Organic compounds,Phenylpropanoids and polyketides,Flavonoids,Flavans,3,7
Catechin,C15H14O6,7295-85-4,CAS_RN:7295-85-4,PFTAWBLQPZVEMU-DZGCQCFKSA-N,PFTAWBLQPZVEMU-DZGCQCFKSA-N,9064,C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O,291.0869,[M+H],1,164.1,0.562,0.0034,164.1,1,Organic compounds,Phenylpropanoids and polyketides,Flavonoids,Flavans,3,7
Catechin,C15H14O6,7295-85-4,CAS_RN:7295-85-4,PFTAWBLQPZVEMU-DZGCQCFKSA-N,PFTAWBLQPZVEMU-DZGCQCFKSA-N,9064,C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O,313.0688,[M+Na],1,183.3,0.295,0.0016,183.3,1,Organic compounds,Phenylpropanoids and polyketides,Flavonoids,Flavans,3,7
Cellobiose,C12H22O11,528-50-7,CAS_RN:528-50-7,GUBGYTABKSRVRQ-QRZGKKJRSA-N,GUBGYTABKSRVRQ-QRZGKKJRSA-N,10712,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)CO)O)O)O)O,341.1076,[M-H],-1,179.7,0.137,8.00E-04,179.7,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
Cellobiose,C12H22O11,528-50-7,CAS_RN:528-50-7,GUBGYTABKSRVRQ-QRZGKKJRSA-N,GUBGYTABKSRVRQ-QRZGKKJRSA-N,10712,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)CO)O)O)O)O,381.0793,[M+K],1,180.6,0.555,0.0031,180.6,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
Cellobiose,C12H22O11,528-50-7,CAS_RN:528-50-7,GUBGYTABKSRVRQ-QRZGKKJRSA-N,GUBGYTABKSRVRQ-QRZGKKJRSA-N,10712,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)CO)O)O)O)O,365.1045,[M+Na],1,178.4,0.62,0.0035,178.4,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
Cellopentaose > 80%,C30H52O26,2240-27-9,CAS_RN:2240-27-9,FJCUPROCOFFUSR-YIQJLYQHSA-N,FJCUPROCOFFUSR-YIQJLYQHSA-N,52940142,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]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)CO)CO)CO)O)O)O)O,827.2668,[M-H],-1,246.4,0.153,6.00E-04,246.4,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,3,7
Cellopentaose > 80%,C30H52O26,2240-27-9,CAS_RN:2240-27-9,FJCUPROCOFFUSR-YIQJLYQHSA-N,FJCUPROCOFFUSR-YIQJLYQHSA-N,52940142,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]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)CO)CO)CO)O)O)O)O,829.2825,[M+H],1,250.4,0.667,0.0027,250.4,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,3,7
Cholate,C24H40O5,81-25-4,CAS_RN:81-25-4,BHQCQFFYRZLCQQ-OELDTZBJSA-N,BHQCQFFYRZLCQQ-OELDTZBJSA-N,221493,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,407.2805,[M-H],-1,203.1,0.126,6.00E-04,203.1,1,Organic compounds,Lipids and lipid-like molecules,Steroids and steroid derivatives,"Bile acids, alcohols and derivatives",4,8
Cholate,C24H40O5,81-25-4,CAS_RN:81-25-4,BHQCQFFYRZLCQQ-OELDTZBJSA-N,BHQCQFFYRZLCQQ-OELDTZBJSA-N,221493,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,431.2749,[M+Na],1,197.7,0.429,0.0022,197.7,1,Organic compounds,Lipids and lipid-like molecules,Steroids and steroid derivatives,"Bile acids, alcohols and derivatives",4,8
Cholesteryl Palmitate,C43H76O2,601-34-3,CAS_RN:601-34-3,BBJQPKLGPMQWBU-JADYGXMDSA-N,BBJQPKLGPMQWBU-JADYGXMDSA-N,246520,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,647.5704,[M+Na],1,286.5,0.568,0.002,286.5,1,Organic compounds,Lipids and lipid-like molecules,Steroids and steroid derivatives,Steroid esters,4,8
Choline,C5H14NO,62-49-7,CAS_RN:62-49-7,OEYIOHPDSNJKLS-UHFFFAOYSA-N,OEYIOHPDSNJKLS-UHFFFAOYSA-N,305,C[N+](C)(C)CCO,104.1075,[M*],1,118.7,0.192,0.0016,118.7,1,Organic compounds,Organic nitrogen compounds,Organonitrogen compounds,Quaternary ammonium salts,3,7
Choline,C5H14NO,123-41-1,CAS_RN:123-41-1,OEYIOHPDSNJKLS-UHFFFAOYSA-N,OEYIOHPDSNJKLS-UHFFFAOYSA-N,305,C[N+](C)(C)CCO,104.1076,[M+H],1,117.4,0.271,0.0023,117.4,1,Organic compounds,Organic nitrogen compounds,Organonitrogen compounds,Quaternary ammonium salts,4,8
Chrysene,C18H12,218-01-9,CAS_RN:218-01-9,WDECIBYCCFPHNR-UHFFFAOYSA-N,WDECIBYCCFPHNR-UHFFFAOYSA-N,9171,C1=CC=C2C(=C1)C=CC3=C2C=CC4=CC=CC=C43,228.0939,[M*],1,144.9,0.478,0.0033,144.9,1,Organic compounds,Benzenoids,Phenanthrenes and derivatives,NA,3,1
Chrysene,C18H12,218-01-9,CAS_RN:218-01-9,WDECIBYCCFPHNR-UHFFFAOYSA-N,WDECIBYCCFPHNR-UHFFFAOYSA-N,9171,C1=CC=C2C(=C1)C=CC3=C2C=CC4=CC=CC=C43,229.1017,[M+H],1,147.2,0.206,0.0014,147.2,1,Organic compounds,Benzenoids,Phenanthrenes and derivatives,NA,3,1
Cinnamic Acid,C9H8O2,140-10-3,CAS_RN:140-10-3,WBYWAXJHAXSJNI-VOTSOKGWSA-N,WBYWAXJHAXSJNI-VOTSOKGWSA-N,444539,C1=CC=C(C=C1)/C=C/C(=O)O,149.0603,[M+H],1,144.4,0.515,0.0036,144.4,1,Organic compounds,Phenylpropanoids and polyketides,Cinnamic acids and derivatives,Cinnamic acids,3,7
cis-4-Hydroxy-D-proline,C5H9NO3,2584-71-6,CAS_RN:2584-71-6,PMMYEEVYMWASQN-QWWZWVQMSA-N,PMMYEEVYMWASQN-QWWZWVQMSA-N,440014,C1[C@H](CN[C@H]1C(=O)O)O,130.0511,[M-H],-1,124.6,0.678,0.0054,124.6,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
cis-4-Hydroxy-D-proline,C5H9NO3,2584-71-6,CAS_RN:2584-71-6,PMMYEEVYMWASQN-QWWZWVQMSA-N,PMMYEEVYMWASQN-QWWZWVQMSA-N,440014,C1[C@H](CN[C@H]1C(=O)O)O,132.0652,[M+H],1,128.4,0.189,0.0015,128.4,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
cis-4-Hydroxy-D-proline,C5H9NO3,2584-71-6,CAS_RN:2584-71-6,PMMYEEVYMWASQN-QWWZWVQMSA-N,PMMYEEVYMWASQN-QWWZWVQMSA-N,440014,C1[C@H](CN[C@H]1C(=O)O)O,154.0476,[M+Na],1,130.6,0.141,0.0011,130.6,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
cis-Aconitic acid,C6H6O6,4271-99-2,CAS_RN:4271-99-2,GNFDSUXUHQEDHK-UHFFFAOYSA-N,GNFDSUXUHQEDHK-UHFFFAOYSA-N,6429511,COC(=O)CC=C(C(=O)OC)C(=O)OC,173.0086,[M-H],-1,131.9,0.552,0.0042,131.9,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,Tricarboxylic acids and derivatives,3,7
cis-Aconitic acid,C6H6O6,4271-99-2,CAS_RN:4271-99-2,GNFDSUXUHQEDHK-UHFFFAOYSA-N,GNFDSUXUHQEDHK-UHFFFAOYSA-N,6429511,COC(=O)CC=C(C(=O)OC)C(=O)OC,175.0243,[M+H],1,151.2,0.851,0.0056,151.2,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,Tricarboxylic acids and derivatives,3,7
cis-Aconitic acid,C6H6O6,4271-99-2,CAS_RN:4271-99-2,GNFDSUXUHQEDHK-UHFFFAOYSA-N,GNFDSUXUHQEDHK-UHFFFAOYSA-N,6429511,COC(=O)CC=C(C(=O)OC)C(=O)OC,197.0062,[M+Na],1,145.9,0.603,0.0041,145.9,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,Tricarboxylic acids and derivatives,3,7
cis-Gondoic Acid,C20H38O2,5561-99-9,CAS_RN:5561-99-9,BITHHVVYSMSWAG-KTKRTIGZSA-N,BITHHVVYSMSWAG-KTKRTIGZSA-N,5282768,CCCCCCCC/C=C\CCCCCCCCCC(=O)O,309.2799,[M-H],-1,184.1,0.174,9.00E-04,184.1,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,6,6
Citicoline,C14H26N4O11P2,33818-15-4,CAS_RN:33818-15-4,YWAFNFGRBBBSPD-OCMLZEEQSA-M,RZZPDXZPRHQOCG-OJAKKHQRSA-O,13805,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,509.0831,[M-2H+Na],-1,210.4,0.455,0.0022,210.4,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine ribonucleotides,4,8
Citicoline,C14H26N4O11P2,33818-15-4,CAS_RN:33818-15-4,YWAFNFGRBBBSPD-OCMLZEEQSA-M,RZZPDXZPRHQOCG-OJAKKHQRSA-O,13805,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,487.1,[M-H],-1,205.9,0.126,6.00E-04,205.9,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine ribonucleotides,4,8
Citicoline,C14H26N4O11P2,33818-15-4,CAS_RN:33818-15-4,YWAFNFGRBBBSPD-OCMLZEEQSA-M,RZZPDXZPRHQOCG-OJAKKHQRSA-O,13805,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,489.1105,[M+H],1,198.5,0.427,0.0022,198.5,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine ribonucleotides,4,8
Citicoline,C14H26N4O11P2,33818-15-4,CAS_RN:33818-15-4,YWAFNFGRBBBSPD-OCMLZEEQSA-M,RZZPDXZPRHQOCG-OJAKKHQRSA-O,13805,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,511.0926,[M+Na],1,208.1,0.556,0.0027,208.1,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine ribonucleotides,4,8
Citramalic Acid,C5H8O5,1030365-02-6,CAS_RN:1030365-02-6,XFTRTWQBIOMVPK-UHFFFAOYSA-N,XFTRTWQBIOMVPK-UHFFFAOYSA-N,1081,CC(CC(=O)O)(C(=O)O)O,147.0299,[M-H],-1,123.1,1.246,0.0101,123.1,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,7,"7, 8"
Citramalic Acid,C5H8O5,1030365-02-6,CAS_RN:1030365-02-6,XFTRTWQBIOMVPK-UHFFFAOYSA-N,XFTRTWQBIOMVPK-UHFFFAOYSA-N,1081,CC(CC(=O)O)(C(=O)O)O,171.027,[M+Na],1,133.2,0.183,0.0014,133.2,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,4,8
Citrate,C6H8O7,77-92-9,CAS_RN:77-92-9,KRKNYBCHXYNGOX-UHFFFAOYSA-N,KRKNYBCHXYNGOX-UHFFFAOYSA-N,311,C(C(=O)O)C(CC(=O)O)(C(=O)O)O,191.0213,[M-H],-1,127.4,0.568,0.0045,127.4,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,Tricarboxylic acids and derivatives,4,8
Citrate,C6H8O7,77-92-9,CAS_RN:77-92-9,KRKNYBCHXYNGOX-UHFFFAOYSA-N,KRKNYBCHXYNGOX-UHFFFAOYSA-N,311,C(C(=O)O)C(CC(=O)O)(C(=O)O)O,215.0161,[M+Na],1,143,0.332,0.0023,143,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,Tricarboxylic acids and derivatives,4,8
Citrulline,C6H13N3O3,372-75-8,CAS_RN:372-75-8,RHGKLRLOHDJJDR-BYPYZUCNSA-N,RHGKLRLOHDJJDR-BYPYZUCNSA-N,9750,C(C[C@@H](C(=O)O)N)CNC(=O)N,174.0898,[M-H],-1,135.5,0.311,0.0023,135.5,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
Citrulline,C6H13N3O3,372-75-8,CAS_RN:372-75-8,RHGKLRLOHDJJDR-BYPYZUCNSA-N,RHGKLRLOHDJJDR-BYPYZUCNSA-N,9750,C(C[C@@H](C(=O)O)N)CNC(=O)N,176.1028,[M+H],1,137.7,0.216,0.0016,137.7,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
Citrulline,C6H13N3O3,372-75-8,CAS_RN:372-75-8,RHGKLRLOHDJJDR-BYPYZUCNSA-N,RHGKLRLOHDJJDR-BYPYZUCNSA-N,9750,C(C[C@@H](C(=O)O)N)CNC(=O)N,198.0844,[M+Na],1,139.2,0.419,0.003,139.2,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
Clarithromycin,C38H69NO13,81103-11-9,CAS_RN:81103-11-9,AGOYDEPGAOXOCK-KCBOHYOISA-N,AGOYDEPGAOXOCK-KCBOHYOISA-N,84029,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,748.4832,[M+H],1,266.7,0.083,3.00E-04,266.7,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,3,1
Clarithromycin,C38H69NO13,81103-11-9,CAS_RN:81103-11-9,AGOYDEPGAOXOCK-KCBOHYOISA-N,AGOYDEPGAOXOCK-KCBOHYOISA-N,84029,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,786.4367,[M+K],1,268.9,0.958,0.0036,268.9,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,3,1
Clarithromycin,C38H69NO13,81103-11-9,CAS_RN:81103-11-9,AGOYDEPGAOXOCK-KCBOHYOISA-N,AGOYDEPGAOXOCK-KCBOHYOISA-N,84029,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,770.4636,[M+Na],1,270.6,1.05,0.0039,270.6,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,3,1
Coenzyme A,C21H36N7O16P3S,55672-92-9,CAS_RN:55672-92-9,DAQUEPISOMDKQG-UHFFFAOYSA-N,DAQUEPISOMDKQG-UHFFFAOYSA-N,271338,CCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC,788.091,[M-2H+Na],-1,245.9,0.483,0.002,245.9,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Purine ribonucleotides,4,8
Coenzyme A,C21H36N7O16P3S,55672-92-9,CAS_RN:55672-92-9,DAQUEPISOMDKQG-UHFFFAOYSA-N,DAQUEPISOMDKQG-UHFFFAOYSA-N,271338,CCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC,766.1084,[M-H],-1,244.1,0.735,0.003,244.1,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Purine ribonucleotides,4,8
Coenzyme A,C21H36N7O16P3S,55672-92-9,CAS_RN:55672-92-9,DAQUEPISOMDKQG-UHFFFAOYSA-N,DAQUEPISOMDKQG-UHFFFAOYSA-N,271338,CCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC,768.1217,[M+H],1,241.4,0.141,6.00E-04,241.4,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Purine ribonucleotides,4,8
Coenzyme A,C21H36N7O16P3S,55672-92-9,CAS_RN:55672-92-9,DAQUEPISOMDKQG-UHFFFAOYSA-N,DAQUEPISOMDKQG-UHFFFAOYSA-N,271338,CCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC,790.105,[M+Na],1,255.6,0.395,0.0015,255.6,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Purine ribonucleotides,4,8
Coenzyme Q10,C59H90O4,303-98-0,CAS_RN:303-98-0,ACTIUHUUMQJHFO-UPTCCGCDSA-N,ACTIUHUUMQJHFO-UPTCCGCDSA-N,5281915,CC1=C(C(=O)C(=C(C1=O)OC)OC)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C,885.6696,[M+Na],1,306.8,0.604,0.002,306.8,1,Organic compounds,Lipids and lipid-like molecules,Prenol lipids,Quinone and hydroquinone lipids,4,8
Coronene,C24H12,191-07-1,CAS_RN:191-07-1,VPUGDVKSAQVFFS-UHFFFAOYSA-N,VPUGDVKSAQVFFS-UHFFFAOYSA-N,9115,C1=CC2=C3C4=C1C=CC5=C4C6=C(C=C5)C=CC7=C6C3=C(C=C2)C=C7,300.0939,[M*],1,159.9,0.824,0.0052,159.9,1,Organic compounds,Benzenoids,Pyrenes,Benzopyrenes,3,"1, 7"
Coronene,C24H12,191-07-1,CAS_RN:191-07-1,VPUGDVKSAQVFFS-UHFFFAOYSA-N,VPUGDVKSAQVFFS-UHFFFAOYSA-N,9115,C1=CC2=C3C4=C1C=CC5=C4C6=C(C=C5)C=CC7=C6C3=C(C=C2)C=C7,301.1017,[M+H],1,162.6,0.472,0.0029,162.6,1,Organic compounds,Benzenoids,Pyrenes,Benzopyrenes,5,1
Cortexolone,C21H30O4,152-58-9,CAS_RN:152-58-9,WHBHBVVOGNECLV-OBQKJFGGSA-N,WHBHBVVOGNECLV-OBQKJFGGSA-N,440707,C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C,347.2205,[M+H],1,187.8,0.171,9.00E-04,187.8,1,Organic compounds,Lipids and lipid-like molecules,Steroids and steroid derivatives,Hydroxysteroids,4,8
Cortexolone,C21H30O4,152-58-9,CAS_RN:152-58-9,WHBHBVVOGNECLV-OBQKJFGGSA-N,WHBHBVVOGNECLV-OBQKJFGGSA-N,440707,C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C,369.2023,[M+Na],1,211.4,0.869,0.0041,211.4,1,Organic compounds,Lipids and lipid-like molecules,Steroids and steroid derivatives,Hydroxysteroids,4,8
Corticosterone,C21H30O4,50-22-6,CAS_RN:50-22-6,OMFXVFTZEKFJBZ-HJTSIMOOSA-N,OMFXVFTZEKFJBZ-HJTSIMOOSA-N,5753,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,345.2043,[M-H],-1,186.8,0.263,0.0014,186.8,1,Organic compounds,Lipids and lipid-like molecules,Steroids and steroid derivatives,Hydroxysteroids,4,8
Corticosterone,C21H30O4,50-22-6,CAS_RN:50-22-6,OMFXVFTZEKFJBZ-HJTSIMOOSA-N,OMFXVFTZEKFJBZ-HJTSIMOOSA-N,5753,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,347.2208,[M+H],1,187,0.429,0.0023,187,1,Organic compounds,Lipids and lipid-like molecules,Steroids and steroid derivatives,Hydroxysteroids,4,8
Corticosterone,C21H30O4,50-22-6,CAS_RN:50-22-6,OMFXVFTZEKFJBZ-HJTSIMOOSA-N,OMFXVFTZEKFJBZ-HJTSIMOOSA-N,5753,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,385.1789,[M+K],1,209,1.254,0.006,209,1,Organic compounds,Lipids and lipid-like molecules,Steroids and steroid derivatives,Hydroxysteroids,4,8
Corticosterone,C21H30O4,50-22-6,CAS_RN:50-22-6,OMFXVFTZEKFJBZ-HJTSIMOOSA-N,OMFXVFTZEKFJBZ-HJTSIMOOSA-N,5753,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,369.2026,[M+Na],1,212.2,0.889,0.0042,212.2,1,Organic compounds,Lipids and lipid-like molecules,Steroids and steroid derivatives,Hydroxysteroids,4,8
Cortisol,C21H30O5,50-23-7,CAS_RN:50-23-7,JYGXADMDTFJGBT-VWUMJDOOSA-N,JYGXADMDTFJGBT-VWUMJDOOSA-N,5754,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,361.2043,[M-H],-1,192.1,0.337,0.0018,192.1,1,Organic compounds,Lipids and lipid-like molecules,Steroids and steroid derivatives,Hydroxysteroids,4,8
Cortisol,C21H30O5,50-23-7,CAS_RN:50-23-7,JYGXADMDTFJGBT-VWUMJDOOSA-N,JYGXADMDTFJGBT-VWUMJDOOSA-N,5754,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,363.2164,[M+H],1,188.9,0.41,0.0022,188.9,1,Organic compounds,Lipids and lipid-like molecules,Steroids and steroid derivatives,Hydroxysteroids,5,"1, 8"
Cortisol,C21H30O5,50-23-7,CAS_RN:50-23-7,JYGXADMDTFJGBT-VWUMJDOOSA-N,JYGXADMDTFJGBT-VWUMJDOOSA-N,5754,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,401.1736,[M+K],1,213.2,0.624,0.0029,213.2,1,Organic compounds,Lipids and lipid-like molecules,Steroids and steroid derivatives,Hydroxysteroids,4,8
Cortisol,C21H30O5,50-23-7,CAS_RN:50-23-7,JYGXADMDTFJGBT-VWUMJDOOSA-N,JYGXADMDTFJGBT-VWUMJDOOSA-N,5754,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,385.199,[M+Na],1,211.6,1.468,0.0069,211.6,1,Organic compounds,Lipids and lipid-like molecules,Steroids and steroid derivatives,Hydroxysteroids,5,"1, 8"
Cortisol-21-acetate,C23H32O6,50-03-3,CAS_RN:50-03-3,ALEXXDVDDISNDU-JZYPGELDSA-N,ALEXXDVDDISNDU-JZYPGELDSA-N,5744,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,403.2149,[M-H],-1,196.5,0.387,0.002,196.5,1,Organic compounds,Lipids and lipid-like molecules,Steroids and steroid derivatives,Hydroxysteroids,4,8
Cortisol-21-acetate,C23H32O6,50-03-3,CAS_RN:50-03-3,ALEXXDVDDISNDU-JZYPGELDSA-N,ALEXXDVDDISNDU-JZYPGELDSA-N,5744,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,405.2286,[M+H],1,198.7,0.332,0.0017,198.7,1,Organic compounds,Lipids and lipid-like molecules,Steroids and steroid derivatives,Hydroxysteroids,4,8
Cortisol-21-acetate,C23H32O6,50-03-3,CAS_RN:50-03-3,ALEXXDVDDISNDU-JZYPGELDSA-N,ALEXXDVDDISNDU-JZYPGELDSA-N,5744,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,443.1849,[M+K],1,207,0.512,0.0025,207,1,Organic compounds,Lipids and lipid-like molecules,Steroids and steroid derivatives,Hydroxysteroids,4,8
Cortisol-21-acetate,C23H32O6,50-03-3,CAS_RN:50-03-3,ALEXXDVDDISNDU-JZYPGELDSA-N,ALEXXDVDDISNDU-JZYPGELDSA-N,5744,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,427.2089,[M+Na],1,202.9,0.33,0.0016,202.9,1,Organic compounds,Lipids and lipid-like molecules,Steroids and steroid derivatives,Hydroxysteroids,4,8
Cortisone,C21H28O5,53-06-5,CAS_RN:53-06-5,MFYSYFVPBJMHGN-ZPOLXVRWSA-N,MFYSYFVPBJMHGN-ZPOLXVRWSA-N,222786,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,359.184,[M-H],-1,191.4,0.065,3.00E-04,191.4,1,Organic compounds,Lipids and lipid-like molecules,Steroids and steroid derivatives,Hydroxysteroids,4,8
Cortisone,C21H28O5,53-06-5,CAS_RN:53-06-5,MFYSYFVPBJMHGN-ZPOLXVRWSA-N,MFYSYFVPBJMHGN-ZPOLXVRWSA-N,222786,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,361.2008,[M+H],1,188.4,0.296,0.0016,188.4,1,Organic compounds,Lipids and lipid-like molecules,Steroids and steroid derivatives,Hydroxysteroids,4,8
Cortisone,C21H28O5,53-06-5,CAS_RN:53-06-5,MFYSYFVPBJMHGN-ZPOLXVRWSA-N,MFYSYFVPBJMHGN-ZPOLXVRWSA-N,222786,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,383.1809,[M+Na],1,213.5,0.823,0.0039,213.5,1,Organic compounds,Lipids and lipid-like molecules,Steroids and steroid derivatives,Hydroxysteroids,4,8
Creatine,C4H9N3O2,57-00-1,CAS_RN:57-00-1,CVSVTCORWBXHQV-UHFFFAOYSA-N,CVSVTCORWBXHQV-UHFFFAOYSA-N,586,CN(CC(=O)O)C(=N)N,132.0772,[M+H],1,126,0.252,0.002,126,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
Creatinine,C4H7N3O,60-27-5,CAS_RN:60-27-5,DDRJAANPRJIHGJ-UHFFFAOYSA-N,DDRJAANPRJIHGJ-UHFFFAOYSA-N,588,CN1CC(=O)N=C1N,112.0516,[M-H],-1,119.1,1.087,0.0091,119.1,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
Creatinine,C4H7N3O,60-27-5,CAS_RN:60-27-5,DDRJAANPRJIHGJ-UHFFFAOYSA-N,DDRJAANPRJIHGJ-UHFFFAOYSA-N,588,CN1CC(=O)N=C1N,112.0516,[M-H],-1,119.8,1.021,0.0085,119.8,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",6,6
Creatinine,C4H7N3O,60-27-5,CAS_RN:60-27-5,DDRJAANPRJIHGJ-UHFFFAOYSA-N,DDRJAANPRJIHGJ-UHFFFAOYSA-N,588,CN1CC(=O)N=C1N,114.0664,[M+H],1,123.3,0.33,0.0027,123.3,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
Creatinine,C4H7N3O,60-27-5,CAS_RN:60-27-5,DDRJAANPRJIHGJ-UHFFFAOYSA-N,DDRJAANPRJIHGJ-UHFFFAOYSA-N,588,CN1CC(=O)N=C1N,114.0662,[M+H],1,123.4,0.485,0.0039,123.4,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",6,6
Creatinine,C4H7N3O,60-27-5,CAS_RN:60-27-5,DDRJAANPRJIHGJ-UHFFFAOYSA-N,DDRJAANPRJIHGJ-UHFFFAOYSA-N,588,CN1CC(=O)N=C1N,136.0481,[M+Na],1,132.8,0.382,0.0029,132.8,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",6,6
Creatinine,C4H7N3O,60-27-5,CAS_RN:60-27-5,DDRJAANPRJIHGJ-UHFFFAOYSA-N,DDRJAANPRJIHGJ-UHFFFAOYSA-N,588,CN1CC(=O)N=C1N,136.0477,[M+Na],1,132.9,0.294,0.0022,132.9,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
Cyanidin,C15H11O6,528-58-5,CAS_RN:528-58-5,VEVZSMAEJFVWIL-UHFFFAOYSA-O,VEVZSMAEJFVWIL-UHFFFAOYSA-O,128861,C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O)O,287.0556,[M*],1,167.1,0.603,0.0036,167.1,1,Organic compounds,Phenylpropanoids and polyketides,Flavonoids,Hydroxyflavonoids,3,7
Cyclic-AMP,C10H12N5O6P,60-92-4,CAS_RN:60-92-4,IVOMOUWHDPKRLL-KQYNXXCUSA-N,IVOMOUWHDPKRLL-KQYNXXCUSA-N,6076,C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O,328.0452,[M-H],-1,171.9,0.151,9.00E-04,171.9,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Cyclic purine nucleotides,8,8
Cyclic-AMP,C10H12N5O6P,60-92-4,CAS_RN:60-92-4,IVOMOUWHDPKRLL-KQYNXXCUSA-N,IVOMOUWHDPKRLL-KQYNXXCUSA-N,6076,C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O,330.0609,[M+H],1,172.7,0.282,0.0016,172.7,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Cyclic purine nucleotides,8,8
Cyclic-AMP,C10H12N5O6P,60-92-4,CAS_RN:60-92-4,IVOMOUWHDPKRLL-KQYNXXCUSA-N,IVOMOUWHDPKRLL-KQYNXXCUSA-N,6076,C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O,330.0609,[M+H],1,177,0.462,0.0026,177,2,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Cyclic purine nucleotides,8,8
Cyclic-AMP,C10H12N5O6P,60-92-4,CAS_RN:60-92-4,IVOMOUWHDPKRLL-KQYNXXCUSA-N,IVOMOUWHDPKRLL-KQYNXXCUSA-N,6076,C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O,352.0403,[M+Na],1,181.3,0.607,0.0033,181.3,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Cyclic purine nucleotides,8,8
Cyclic-AMP,C10H12N5O6P,60-92-4,CAS_RN:60-92-4,IVOMOUWHDPKRLL-KQYNXXCUSA-N,IVOMOUWHDPKRLL-KQYNXXCUSA-N,6076,C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O,352.0437,[M+Na],1,189,0.518,0.0027,189,2,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Cyclic purine nucleotides,8,8
Cyclic-AMP Sodium Salt Monohydrate,C10H12N5O6P,37839-81-9,CAS_RN:37839-81-9,BXJBFCKTIWRKMQ-MCDZGGTQSA-M,IVOMOUWHDPKRLL-KQYNXXCUSA-N,6076,C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O,328.0452,[M-H],-1,171.9,0.151,9.00E-04,171.9,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Cyclic purine nucleotides,8,8
Cyclic-AMP Sodium Salt Monohydrate,C10H12N5O6P,37839-81-9,CAS_RN:37839-81-9,BXJBFCKTIWRKMQ-MCDZGGTQSA-M,IVOMOUWHDPKRLL-KQYNXXCUSA-N,6076,C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O,330.0594,[M+H],1,172.6,0.305,0.0018,172.6,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Cyclic purine nucleotides,12,8
Cyclic-AMP Sodium Salt Monohydrate,C10H12N5O6P,37839-81-9,CAS_RN:37839-81-9,BXJBFCKTIWRKMQ-MCDZGGTQSA-M,IVOMOUWHDPKRLL-KQYNXXCUSA-N,6076,C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O,330.0609,[M+H],1,177,0.462,0.0026,177,2,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Cyclic purine nucleotides,8,8
Cyclic-AMP Sodium Salt Monohydrate,C10H12N5O6P,37839-81-9,CAS_RN:37839-81-9,BXJBFCKTIWRKMQ-MCDZGGTQSA-M,IVOMOUWHDPKRLL-KQYNXXCUSA-N,6076,C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O,352.0403,[M+Na],1,182.3,1.468,0.0081,182.3,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Cyclic purine nucleotides,12,8
Cyclic-AMP Sodium Salt Monohydrate,C10H12N5O6P,37839-81-9,CAS_RN:37839-81-9,BXJBFCKTIWRKMQ-MCDZGGTQSA-M,IVOMOUWHDPKRLL-KQYNXXCUSA-N,6076,C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O,352.0437,[M+Na],1,189,0.518,0.0027,189,2,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Cyclic purine nucleotides,8,8
Cyclic-GMP,C10H12N5O7P,40732-48-7,CAS_RN:40732-48-7,KMPIYXNEROUNOG-GWTDSMLYSA-M,ZOOGRGPOEVQQDX-UUOKFMHZSA-N,135398570,C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)OP(=O)(O1)O,366.0227,[M-2H+Na],-1,169.8,0.287,0.0017,169.8,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Cyclic purine nucleotides,4,8
Cyclic-GMP,C10H12N5O7P,40732-48-7,CAS_RN:40732-48-7,KMPIYXNEROUNOG-GWTDSMLYSA-M,ZOOGRGPOEVQQDX-UUOKFMHZSA-N,135398570,C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)OP(=O)(O1)O,344.0401,[M-H],-1,167.8,0.189,0.0011,167.8,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Cyclic purine nucleotides,4,8
Cyclic-GMP,C10H12N5O7P,40732-48-7,CAS_RN:40732-48-7,KMPIYXNEROUNOG-GWTDSMLYSA-M,ZOOGRGPOEVQQDX-UUOKFMHZSA-N,135398570,C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)OP(=O)(O1)O,346.0545,[M+H],1,172.4,0.173,0.001,172.4,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Cyclic purine nucleotides,4,8
Cyclic-GMP,C10H12N5O7P,40732-48-7,CAS_RN:40732-48-7,KMPIYXNEROUNOG-GWTDSMLYSA-M,ZOOGRGPOEVQQDX-UUOKFMHZSA-N,135398570,C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)OP(=O)(O1)O,368.0354,[M+Na],1,184.2,0.1,5.00E-04,184.2,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Cyclic purine nucleotides,4,8
Cysteate,C3H7NO5S,23537-25-9,CAS_RN:23537-25-9,PCPIXZZGBZWHJO-DKWTVANSSA-N,XVOYSCVBGLVSOL-REOHCLBHSA-N,72886,C([C@@H](C(=O)O)N)S(=O)(=O)O,189.9789,[M-2H+Na],-1,131.7,0.744,0.0056,131.7,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
Cysteate,C3H7NO5S,23537-25-9,CAS_RN:23537-25-9,PCPIXZZGBZWHJO-DKWTVANSSA-N,XVOYSCVBGLVSOL-REOHCLBHSA-N,72886,C([C@@H](C(=O)O)N)S(=O)(=O)O,167.9972,[M-H],-1,123.3,0.594,0.0048,123.3,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
Cysteate,C3H7NO5S,23537-25-9,CAS_RN:23537-25-9,PCPIXZZGBZWHJO-DKWTVANSSA-N,XVOYSCVBGLVSOL-REOHCLBHSA-N,72886,C([C@@H](C(=O)O)N)S(=O)(=O)O,170.0107,[M+H],1,140.3,0.283,0.002,140.3,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
Cysteate,C3H7NO5S,23537-25-9,CAS_RN:23537-25-9,PCPIXZZGBZWHJO-DKWTVANSSA-N,XVOYSCVBGLVSOL-REOHCLBHSA-N,72886,C([C@@H](C(=O)O)N)S(=O)(=O)O,191.9921,[M+Na],1,148.4,0.311,0.0021,148.4,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
Cytidine,C9H13N3O5,65-46-3,CAS_RN:65-46-3,UHDGCWIWMRVCDJ-XVFCMESISA-N,UHDGCWIWMRVCDJ-XVFCMESISA-N,6175,C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O,242.0804,[M-H],-1,150,0.532,0.0035,150,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleosides,NA,4,8
Cytidine,C9H13N3O5,65-46-3,CAS_RN:65-46-3,UHDGCWIWMRVCDJ-XVFCMESISA-N,UHDGCWIWMRVCDJ-XVFCMESISA-N,6175,C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O,244.0927,[M+H],1,151.6,1.32,0.0087,151.6,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleosides,NA,4,8
Cytidine,C9H13N3O5,65-46-3,CAS_RN:65-46-3,UHDGCWIWMRVCDJ-XVFCMESISA-N,UHDGCWIWMRVCDJ-XVFCMESISA-N,6175,C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O,266.0743,[M+Na],1,159.5,0.386,0.0024,159.5,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleosides,NA,4,8
Cytidine Diphosphate,C9H15N3O11P2,34393-59-4,CAS_RN:34393-59-4,ZWIADYZPOWUWEW-XVFCMESISA-N,ZWIADYZPOWUWEW-XVFCMESISA-N,6132,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,423.9928,[M-2H+Na],-1,176.3,0.283,0.0016,176.3,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine ribonucleotides,4,8
Cytidine Diphosphate,C9H15N3O11P2,34393-59-4,CAS_RN:34393-59-4,ZWIADYZPOWUWEW-XVFCMESISA-N,ZWIADYZPOWUWEW-XVFCMESISA-N,6132,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,402.0119,[M-H],-1,174.2,0.25,0.0014,174.2,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine ribonucleotides,4,8
Cytidine Diphosphate,C9H15N3O11P2,34393-59-4,CAS_RN:34393-59-4,ZWIADYZPOWUWEW-XVFCMESISA-N,ZWIADYZPOWUWEW-XVFCMESISA-N,6132,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,404.0233,[M+H],1,175.6,0.191,0.0011,175.6,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine ribonucleotides,4,8
Cytidine Diphosphate,C9H15N3O11P2,34393-59-4,CAS_RN:34393-59-4,ZWIADYZPOWUWEW-XVFCMESISA-N,ZWIADYZPOWUWEW-XVFCMESISA-N,6132,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,426.0052,[M+Na],1,179.9,0.096,5.00E-04,179.9,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine ribonucleotides,4,8
Cytidine Diphosphate Ethanolamine,C11H20N4O11P2,3036-18-8,CAS_RN:3036-18-8,WVIMUEUQJFPNDK-PEBGCTIMSA-N,WVIMUEUQJFPNDK-PEBGCTIMSA-N,123727,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,467.0351,[M-2H+Na],-1,185.9,0.287,0.0015,185.9,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine ribonucleotides,4,8
Cytidine Diphosphate Ethanolamine,C11H20N4O11P2,3036-18-8,CAS_RN:3036-18-8,WVIMUEUQJFPNDK-PEBGCTIMSA-N,WVIMUEUQJFPNDK-PEBGCTIMSA-N,123727,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,445.0534,[M-H],-1,188.1,0.289,0.0015,188.1,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine ribonucleotides,4,8
"Cytidine-2',3'-Cyclic Phosphate",C9H12N3O7P,15718-51-1,CAS_RN:15718-51-1,NMPZCCZXCOMSDQ-UHFFFAOYSA-N,NMPZCCZXCOMSDQ-UHFFFAOYSA-N,417654,C1=CN(C(=O)N=C1N)C2C3C(C(O2)CO)OP(=O)(O3)O,326.0157,[M-2H+Na],-1,165.1,0.082,5.00E-04,165.1,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Cyclic pyrimidine nucleotides,4,8
"Cytidine-2',3'-Cyclic Phosphate",C9H12N3O7P,15718-51-1,CAS_RN:15718-51-1,NMPZCCZXCOMSDQ-UHFFFAOYSA-N,NMPZCCZXCOMSDQ-UHFFFAOYSA-N,417654,C1=CN(C(=O)N=C1N)C2C3C(C(O2)CO)OP(=O)(O3)O,304.0344,[M-H],-1,164.6,0.457,0.0028,164.6,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Cyclic pyrimidine nucleotides,4,8
"Cytidine-2',3'-Cyclic Phosphate",C9H12N3O7P,15718-51-1,CAS_RN:15718-51-1,NMPZCCZXCOMSDQ-UHFFFAOYSA-N,NMPZCCZXCOMSDQ-UHFFFAOYSA-N,417654,C1=CN(C(=O)N=C1N)C2C3C(C(O2)CO)OP(=O)(O3)O,322.0444,[M-H+H2O],-1,167.2,0.163,0.001,167.2,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Cyclic pyrimidine nucleotides,4,8
"Cytidine-2',3'-Cyclic Phosphate",C9H12N3O7P,15718-51-1,CAS_RN:15718-51-1,NMPZCCZXCOMSDQ-UHFFFAOYSA-N,NMPZCCZXCOMSDQ-UHFFFAOYSA-N,417654,C1=CN(C(=O)N=C1N)C2C3C(C(O2)CO)OP(=O)(O3)O,306.0479,[M+H],1,163.2,0.299,0.0018,163.2,2,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Cyclic pyrimidine nucleotides,4,8
"Cytidine-2',3'-Cyclic Phosphate",C9H12N3O7P,15718-51-1,CAS_RN:15718-51-1,NMPZCCZXCOMSDQ-UHFFFAOYSA-N,NMPZCCZXCOMSDQ-UHFFFAOYSA-N,417654,C1=CN(C(=O)N=C1N)C2C3C(C(O2)CO)OP(=O)(O3)O,344.0029,[M+K],1,168,0.263,0.0016,168,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Cyclic pyrimidine nucleotides,4,8
"Cytidine-2',3'-Cyclic Phosphate",C9H12N3O7P,15718-51-1,CAS_RN:15718-51-1,NMPZCCZXCOMSDQ-UHFFFAOYSA-N,NMPZCCZXCOMSDQ-UHFFFAOYSA-N,417654,C1=CN(C(=O)N=C1N)C2C3C(C(O2)CO)OP(=O)(O3)O,328.0301,[M+Na],1,167.5,0.129,8.00E-04,167.5,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Cyclic pyrimidine nucleotides,4,8
Cytidine-3'-phosphate,C9H14N3O8P,84-52-6,CAS_RN:84-52-6,UOOOPKANIPLQPU-XVFCMESISA-N,UOOOPKANIPLQPU-XVFCMESISA-N,66535,C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)OP(=O)(O)O)O,322.044,[M-H],-1,169.8,0.058,3.00E-04,169.8,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,3,7
Cytidine-3'-phosphate,C9H14N3O8P,84-52-6,CAS_RN:84-52-6,UOOOPKANIPLQPU-XVFCMESISA-N,UOOOPKANIPLQPU-XVFCMESISA-N,66535,C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)OP(=O)(O)O)O,324.0597,[M+H],1,169.9,0.268,0.0016,169.9,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,3,7
Cytidine-3'-phosphate,C9H14N3O8P,84-52-6,CAS_RN:84-52-6,UOOOPKANIPLQPU-XVFCMESISA-N,UOOOPKANIPLQPU-XVFCMESISA-N,66535,C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)OP(=O)(O)O)O,346.0416,[M+Na],1,173.8,0.884,0.0051,173.8,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,3,7
Cytidine-5'-diphosphocholine,C14H26N4O11P2,987-78-0,CAS_RN:987-78-0,RZZPDXZPRHQOCG-OJAKKHQRSA-N,RZZPDXZPRHQOCG-OJAKKHQRSA-O,13805,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,487.0995,[M-H],-1,207.7,0.459,0.0022,207.7,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine ribonucleotides,3,7
Cytidine-5'-diphosphocholine,C14H26N4O11P2,987-78-0,CAS_RN:987-78-0,RZZPDXZPRHQOCG-OJAKKHQRSA-N,RZZPDXZPRHQOCG-OJAKKHQRSA-O,13805,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,489.1152,[M+H],1,197.6,0.682,0.0034,197.6,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine ribonucleotides,3,7
Cytidine-5'-diphosphocholine,C14H26N4O11P2,987-78-0,CAS_RN:987-78-0,RZZPDXZPRHQOCG-OJAKKHQRSA-N,RZZPDXZPRHQOCG-OJAKKHQRSA-O,13805,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,511.0971,[M+Na],1,207.7,0.849,0.0041,207.7,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine ribonucleotides,3,7
Cytidine-5'-monophosphate,C9H14N3O8P,63-37-6,CAS_RN:63-37-6,IERHLVCPSMICTF-XVFCMESISA-N,IERHLVCPSMICTF-XVFCMESISA-N,6131,C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O,344.0266,[M-2H+Na],-1,163.3,0.226,0.0014,163.3,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine ribonucleotides,8,8
Cytidine-5'-monophosphate,C9H14N3O8P,63-37-6,CAS_RN:63-37-6,IERHLVCPSMICTF-XVFCMESISA-N,IERHLVCPSMICTF-XVFCMESISA-N,6131,C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O,322.0439,[M-H],-1,165.1,1.156,0.007,165.1,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine ribonucleotides,11,"7, 8"
Cytidine-5'-monophosphate,C9H14N3O8P,63-37-6,CAS_RN:63-37-6,IERHLVCPSMICTF-XVFCMESISA-N,IERHLVCPSMICTF-XVFCMESISA-N,6131,C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O,324.0578,[M+H],1,167.1,0.454,0.0027,167.1,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine ribonucleotides,11,"7, 8"
Cytidine-5'-monophosphate,C9H14N3O8P,63-37-6,CAS_RN:63-37-6,IERHLVCPSMICTF-XVFCMESISA-N,IERHLVCPSMICTF-XVFCMESISA-N,6131,C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O,346.0393,[M+Na],1,168.7,1.163,0.0069,168.7,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine ribonucleotides,11,"7, 8"
Cytidine-5'-triphosphate,C9H16N3O14P3,36051-68-0,CAS_RN:36051-68-0,NFQMDTRPCFJJND-WFIJOQBCSA-L,PCDQPRRSZKQHHS-XVFCMESISA-N,6176,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,503.9591,[M-2H+Na],-1,185,0.252,0.0014,185,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
Cytidine-5'-triphosphate,C9H16N3O14P3,36051-68-0,CAS_RN:36051-68-0,NFQMDTRPCFJJND-WFIJOQBCSA-L,PCDQPRRSZKQHHS-XVFCMESISA-N,6176,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,481.9774,[M-H],-1,185.6,5.573,0.03,185.6,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,7,"7, 8"
Cytidine-5'-triphosphate,C9H16N3O14P3,36051-68-0,CAS_RN:36051-68-0,NFQMDTRPCFJJND-WFIJOQBCSA-L,PCDQPRRSZKQHHS-XVFCMESISA-N,6176,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,483.9927,[M+H],1,188.5,0.222,0.0012,188.5,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
Cytidine-5'-triphosphate,C9H16N3O14P3,36051-68-0,CAS_RN:36051-68-0,NFQMDTRPCFJJND-WFIJOQBCSA-L,PCDQPRRSZKQHHS-XVFCMESISA-N,6176,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,505.974,[M+Na],1,197.2,6.04,0.0306,197.2,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,7,"7, 8"
Cytochrome C,C529H849N145O152S33,9007-43-6,CAS_RN:9007-43-6,WFVBWSTZNVJEAY-UHFFFAOYSA-L,LXLMBDDVKYWIHC-UHFFFAOYSA-N,439170,CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)SCC(C(=O)NC)N)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)SCC(C(=O)NC)N,1273.0473,[M+10H],10,2424,22.058,0.0091,242.4,1,Organic compounds,Organic acids and derivatives,Proteins,NA,5,5
Cytochrome C,C529H849N145O152S33,9007-43-6,CAS_RN:9007-43-6,WFVBWSTZNVJEAY-UHFFFAOYSA-L,LXLMBDDVKYWIHC-UHFFFAOYSA-N,439170,CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)SCC(C(=O)NC)N)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)SCC(C(=O)NC)N,1269.85,[M+10H],10,2629.2,19.193,0.0073,262.9,2,Organic compounds,Organic acids and derivatives,Proteins,NA,5,5
Cytochrome C,C529H849N145O152S33,9007-43-6,CAS_RN:9007-43-6,WFVBWSTZNVJEAY-UHFFFAOYSA-L,LXLMBDDVKYWIHC-UHFFFAOYSA-N,439170,CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)SCC(C(=O)NC)N)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)SCC(C(=O)NC)N,1266.6528,[M+10H],10,2685.2,23.898,0.0089,268.5,3,Organic compounds,Organic acids and derivatives,Proteins,NA,5,5
Cytochrome C,C529H849N145O152S33,9007-43-6,CAS_RN:9007-43-6,WFVBWSTZNVJEAY-UHFFFAOYSA-L,LXLMBDDVKYWIHC-UHFFFAOYSA-N,439170,CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)SCC(C(=O)NC)N)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)SCC(C(=O)NC)N,1148.6876,[M+11H],11,2429.8,24.541,0.0101,220.9,1,Organic compounds,Organic acids and derivatives,Proteins,NA,3,5
Cytochrome C,C529H849N145O152S33,9007-43-6,CAS_RN:9007-43-6,WFVBWSTZNVJEAY-UHFFFAOYSA-L,LXLMBDDVKYWIHC-UHFFFAOYSA-N,439170,CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)SCC(C(=O)NC)N)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)SCC(C(=O)NC)N,1145.7811,[M+11H],11,2553.6,29.111,0.0114,232.1,2,Organic compounds,Organic acids and derivatives,Proteins,NA,5,5
Cytochrome C,C529H849N145O152S33,9007-43-6,CAS_RN:9007-43-6,WFVBWSTZNVJEAY-UHFFFAOYSA-L,LXLMBDDVKYWIHC-UHFFFAOYSA-N,439170,CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)SCC(C(=O)NC)N)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)SCC(C(=O)NC)N,1142.8745,[M+11H],11,2746.2,6.591,0.0024,249.7,3,Organic compounds,Organic acids and derivatives,Proteins,NA,5,5
Cytochrome C,C529H849N145O152S33,9007-43-6,CAS_RN:9007-43-6,WFVBWSTZNVJEAY-UHFFFAOYSA-L,LXLMBDDVKYWIHC-UHFFFAOYSA-N,439170,CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)SCC(C(=O)NC)N)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)SCC(C(=O)NC)N,1139.968,[M+11H],11,2823.4,20.046,0.0071,256.7,4,Organic compounds,Organic acids and derivatives,Proteins,NA,5,5
Cytochrome C,C529H849N145O152S33,9007-43-6,CAS_RN:9007-43-6,WFVBWSTZNVJEAY-UHFFFAOYSA-L,LXLMBDDVKYWIHC-UHFFFAOYSA-N,439170,CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)SCC(C(=O)NC)N)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)SCC(C(=O)NC)N,1042.3903,[M+12H],12,2540.5,21.34,0.0084,211.7,1,Organic compounds,Organic acids and derivatives,Proteins,NA,4,5
Cytochrome C,C529H849N145O152S33,9007-43-6,CAS_RN:9007-43-6,WFVBWSTZNVJEAY-UHFFFAOYSA-L,LXLMBDDVKYWIHC-UHFFFAOYSA-N,439170,CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)SCC(C(=O)NC)N)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)SCC(C(=O)NC)N,1039.726,[M+12H],12,2690.5,16.143,0.006,224.2,2,Organic compounds,Organic acids and derivatives,Proteins,NA,4,5
Cytochrome C,C529H849N145O152S33,9007-43-6,CAS_RN:9007-43-6,WFVBWSTZNVJEAY-UHFFFAOYSA-L,LXLMBDDVKYWIHC-UHFFFAOYSA-N,439170,CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)SCC(C(=O)NC)N)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)SCC(C(=O)NC)N,1037.0616,[M+12H],12,2863,17.75,0.0062,238.6,3,Organic compounds,Organic acids and derivatives,Proteins,NA,5,5
Cytochrome C,C529H849N145O152S33,9007-43-6,CAS_RN:9007-43-6,WFVBWSTZNVJEAY-UHFFFAOYSA-L,LXLMBDDVKYWIHC-UHFFFAOYSA-N,439170,CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)SCC(C(=O)NC)N)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)SCC(C(=O)NC)N,954.9058,[M+13H],13,2758.5,23.448,0.0085,212.2,1,Organic compounds,Organic acids and derivatives,Proteins,NA,4,5
Cytochrome C,C529H849N145O152S33,9007-43-6,CAS_RN:9007-43-6,WFVBWSTZNVJEAY-UHFFFAOYSA-L,LXLMBDDVKYWIHC-UHFFFAOYSA-N,439170,CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)SCC(C(=O)NC)N)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)SCC(C(=O)NC)N,952.4464,[M+13H],13,2982.3,18.789,0.0063,229.4,2,Organic compounds,Organic acids and derivatives,Proteins,NA,5,5
Cytochrome C,C529H849N145O152S33,9007-43-6,CAS_RN:9007-43-6,WFVBWSTZNVJEAY-UHFFFAOYSA-L,LXLMBDDVKYWIHC-UHFFFAOYSA-N,439170,CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)SCC(C(=O)NC)N)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)SCC(C(=O)NC)N,949.987,[M+13H],13,3126.7,23.763,0.0076,240.5,3,Organic compounds,Organic acids and derivatives,Proteins,NA,5,5
Cytochrome C,C529H849N145O152S33,9007-43-6,CAS_RN:9007-43-6,WFVBWSTZNVJEAY-UHFFFAOYSA-L,LXLMBDDVKYWIHC-UHFFFAOYSA-N,439170,CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)SCC(C(=O)NC)N)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)SCC(C(=O)NC)N,879.9191,[M+14H],14,2881.8,20.172,0.007,205.8,1,Organic compounds,Organic acids and derivatives,Proteins,NA,5,5
Cytochrome C,C529H849N145O152S33,9007-43-6,CAS_RN:9007-43-6,WFVBWSTZNVJEAY-UHFFFAOYSA-L,LXLMBDDVKYWIHC-UHFFFAOYSA-N,439170,CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)SCC(C(=O)NC)N)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)SCC(C(=O)NC)N,877.6353,[M+14H],14,3107.8,23.62,0.0076,222,2,Organic compounds,Organic acids and derivatives,Proteins,NA,5,5
Cytochrome C,C529H849N145O152S33,9007-43-6,CAS_RN:9007-43-6,WFVBWSTZNVJEAY-UHFFFAOYSA-L,LXLMBDDVKYWIHC-UHFFFAOYSA-N,439170,CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)SCC(C(=O)NC)N)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)SCC(C(=O)NC)N,814.9306,[M+15H],15,2918.6,30.937,0.0106,194.6,1,Organic compounds,Organic acids and derivatives,Proteins,NA,5,5
Cytochrome C,C529H849N145O152S33,9007-43-6,CAS_RN:9007-43-6,WFVBWSTZNVJEAY-UHFFFAOYSA-L,LXLMBDDVKYWIHC-UHFFFAOYSA-N,439170,CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)SCC(C(=O)NC)N)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)SCC(C(=O)NC)N,812.7991,[M+15H],15,3240.5,11.342,0.0035,216,2,Organic compounds,Organic acids and derivatives,Proteins,NA,5,5
Cytochrome C,C529H849N145O152S33,9007-43-6,CAS_RN:9007-43-6,WFVBWSTZNVJEAY-UHFFFAOYSA-L,LXLMBDDVKYWIHC-UHFFFAOYSA-N,439170,CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)SCC(C(=O)NC)N)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)SCC(C(=O)NC)N,760.0639,[M+16H],16,3097.2,21.99,0.0071,193.6,1,Organic compounds,Organic acids and derivatives,Proteins,NA,5,5
Cytochrome C,C529H849N145O152S15,9007-43-6,CAS_RN:9007-43-6,WFVBWSTZNVJEAY-UHFFFAOYSA-L,LXLMBDDVKYWIHC-UHFFFAOYSA-N,439170,CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)SCC(C(=O)NC)N)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)SCC(C(=O)NC)N,773.3916,[M+16H],16,3411.8,9.502,0.0028,213.2,1,Organic compounds,Organic acids and derivatives,Proteins,NA,6,6
Cytochrome C,C529H849N145O152S33,9007-43-6,CAS_RN:9007-43-6,WFVBWSTZNVJEAY-UHFFFAOYSA-L,LXLMBDDVKYWIHC-UHFFFAOYSA-N,439170,CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)SCC(C(=O)NC)N)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)SCC(C(=O)NC)N,758.0656,[M+16H],16,3408.1,20.789,0.0061,213,2,Organic compounds,Organic acids and derivatives,Proteins,NA,5,5
Cytochrome C,C529H849N145O152S33,9007-43-6,CAS_RN:9007-43-6,WFVBWSTZNVJEAY-UHFFFAOYSA-L,LXLMBDDVKYWIHC-UHFFFAOYSA-N,439170,CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)SCC(C(=O)NC)N)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)SCC(C(=O)NC)N,711.6521,[M+17H],17,3164,27.527,0.0087,186.1,1,Organic compounds,Organic acids and derivatives,Proteins,NA,4,5
Cytochrome C,C529H849N145O152S15,9007-43-6,CAS_RN:9007-43-6,WFVBWSTZNVJEAY-UHFFFAOYSA-L,LXLMBDDVKYWIHC-UHFFFAOYSA-N,439170,CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)SCC(C(=O)NC)N)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)SCC(C(=O)NC)N,727.9594,[M+17H],17,3546.4,9.099,0.0026,208.6,1,Organic compounds,Organic acids and derivatives,Proteins,NA,6,6
Cytochrome C,C529H849N145O152S33,9007-43-6,CAS_RN:9007-43-6,WFVBWSTZNVJEAY-UHFFFAOYSA-L,LXLMBDDVKYWIHC-UHFFFAOYSA-N,439170,CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)SCC(C(=O)NC)N)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)SCC(C(=O)NC)N,709.7714,[M+17H],17,3549.3,18.456,0.0052,208.8,2,Organic compounds,Organic acids and derivatives,Proteins,NA,5,5
Cytochrome C,C529H849N145O152S33,9007-43-6,CAS_RN:9007-43-6,WFVBWSTZNVJEAY-UHFFFAOYSA-L,LXLMBDDVKYWIHC-UHFFFAOYSA-N,439170,CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)SCC(C(=O)NC)N)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)SCC(C(=O)NC)N,668.6194,[M+18H],18,3666.7,22.367,0.0061,203.7,1,Organic compounds,Organic acids and derivatives,Proteins,NA,5,5
Cytochrome C,C529H849N145O152S15,9007-43-6,CAS_RN:9007-43-6,WFVBWSTZNVJEAY-UHFFFAOYSA-L,LXLMBDDVKYWIHC-UHFFFAOYSA-N,439170,CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)SCC(C(=O)NC)N)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)SCC(C(=O)NC)N,687.5725,[M+18H],18,3662.9,8.33,0.0023,203.5,1,Organic compounds,Organic acids and derivatives,Proteins,NA,6,6
Cytochrome C,C529H849N145O152S33,9007-43-6,CAS_RN:9007-43-6,WFVBWSTZNVJEAY-UHFFFAOYSA-L,LXLMBDDVKYWIHC-UHFFFAOYSA-N,439170,CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)SCC(C(=O)NC)N)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)SCC(C(=O)NC)N,631.7992,[M+19H],19,3756.1,34.181,0.0091,197.7,1,Organic compounds,Organic acids and derivatives,Proteins,NA,5,5
Cytochrome C,C529H849N145O152S15,9007-43-6,CAS_RN:9007-43-6,WFVBWSTZNVJEAY-UHFFFAOYSA-L,LXLMBDDVKYWIHC-UHFFFAOYSA-N,439170,CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)SCC(C(=O)NC)N)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)SCC(C(=O)NC)N,651.438,[M+19H],19,3749.9,8.834,0.0024,197.4,1,Organic compounds,Organic acids and derivatives,Proteins,NA,6,6
Cytochrome C,C529H849N145O152S33,9007-43-6,CAS_RN:9007-43-6,WFVBWSTZNVJEAY-UHFFFAOYSA-L,LXLMBDDVKYWIHC-UHFFFAOYSA-N,439170,CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)SCC(C(=O)NC)N)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)SCC(C(=O)NC)N,598.6611,[M+20H],20,3827.6,14.927,0.0039,191.4,1,Organic compounds,Organic acids and derivatives,Proteins,NA,5,5
Cytochrome C,C529H849N145O152S15,9007-43-6,CAS_RN:9007-43-6,WFVBWSTZNVJEAY-UHFFFAOYSA-L,LXLMBDDVKYWIHC-UHFFFAOYSA-N,439170,CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)SCC(C(=O)NC)N)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)SCC(C(=O)NC)N,618.9162,[M+20H],20,3824.2,8.914,0.0023,191.2,1,Organic compounds,Organic acids and derivatives,Proteins,NA,6,6
Cytochrome C,C529H849N145O152S33,9007-43-6,CAS_RN:9007-43-6,WFVBWSTZNVJEAY-UHFFFAOYSA-L,LXLMBDDVKYWIHC-UHFFFAOYSA-N,439170,CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)SCC(C(=O)NC)N)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)SCC(C(=O)NC)N,568.6789,[M+21H],21,3886.8,17.879,0.0046,185.1,1,Organic compounds,Organic acids and derivatives,Proteins,NA,5,5
Cytochrome C,C529H849N145O152S33,9007-43-6,CAS_RN:9007-43-6,WFVBWSTZNVJEAY-UHFFFAOYSA-L,LXLMBDDVKYWIHC-UHFFFAOYSA-N,439170,CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)SCC(C(=O)NC)N)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)SCC(C(=O)NC)N,541.4224,[M+22H],22,3938.3,18.51,0.0047,179,1,Organic compounds,Organic acids and derivatives,Proteins,NA,5,5
Cytochrome C,C529H849N145O152S33,9007-43-6,CAS_RN:9007-43-6,WFVBWSTZNVJEAY-UHFFFAOYSA-L,LXLMBDDVKYWIHC-UHFFFAOYSA-N,439170,CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)SCC(C(=O)NC)N)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)SCC(C(=O)NC)N,516.536,[M+23H],23,4000.3,39.603,0.0099,173.9,1,Organic compounds,Organic acids and derivatives,Proteins,NA,5,5
Cytochrome C,C529H849N145O152S33,9007-43-6,CAS_RN:9007-43-6,WFVBWSTZNVJEAY-UHFFFAOYSA-L,LXLMBDDVKYWIHC-UHFFFAOYSA-N,439170,CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)SCC(C(=O)NC)N)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)SCC(C(=O)NC)N,493.7235,[M+24H],24,4081.8,23.674,0.0058,170.1,1,Organic compounds,Organic acids and derivatives,Proteins,NA,5,5
Cytochrome C,C529H849N145O152S33,9007-43-6,CAS_RN:9007-43-6,WFVBWSTZNVJEAY-UHFFFAOYSA-L,LXLMBDDVKYWIHC-UHFFFAOYSA-N,439170,CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)SCC(C(=O)NC)N)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)SCC(C(=O)NC)N,2634.6085,[M+5H],5,1146,10.772,0.0094,229.2,1,Organic compounds,Organic acids and derivatives,Proteins,NA,4,5
Cytochrome C,C529H849N145O152S33,9007-43-6,CAS_RN:9007-43-6,WFVBWSTZNVJEAY-UHFFFAOYSA-L,LXLMBDDVKYWIHC-UHFFFAOYSA-N,439170,CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)SCC(C(=O)NC)N)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)SCC(C(=O)NC)N,2628.2141,[M+5H],5,1393.1,10.866,0.0078,278.6,2,Organic compounds,Organic acids and derivatives,Proteins,NA,4,5
Cytochrome C,C529H849N145O152S33,9007-43-6,CAS_RN:9007-43-6,WFVBWSTZNVJEAY-UHFFFAOYSA-L,LXLMBDDVKYWIHC-UHFFFAOYSA-N,439170,CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)SCC(C(=O)NC)N)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)SCC(C(=O)NC)N,2185.0177,[M+6H],6,1360.2,12.513,0.0092,226.7,1,Organic compounds,Organic acids and derivatives,Proteins,NA,4,5
Cytochrome C,C529H849N145O152S33,9007-43-6,CAS_RN:9007-43-6,WFVBWSTZNVJEAY-UHFFFAOYSA-L,LXLMBDDVKYWIHC-UHFFFAOYSA-N,439170,CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)SCC(C(=O)NC)N)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)SCC(C(=O)NC)N,2179.689,[M+6H],6,1476.9,6.203,0.0042,246.2,2,Organic compounds,Organic acids and derivatives,Proteins,NA,5,5
Cytochrome C,C529H849N145O152S33,9007-43-6,CAS_RN:9007-43-6,WFVBWSTZNVJEAY-UHFFFAOYSA-L,LXLMBDDVKYWIHC-UHFFFAOYSA-N,439170,CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)SCC(C(=O)NC)N)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)SCC(C(=O)NC)N,1863.8814,[M+7H],7,1536.4,20.127,0.0131,219.5,1,Organic compounds,Organic acids and derivatives,Proteins,NA,5,5
Cytochrome C,C529H849N145O152S33,9007-43-6,CAS_RN:9007-43-6,WFVBWSTZNVJEAY-UHFFFAOYSA-L,LXLMBDDVKYWIHC-UHFFFAOYSA-N,439170,CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)SCC(C(=O)NC)N)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)SCC(C(=O)NC)N,1859.314,[M+7H],7,2114.9,22.417,0.0106,302.1,2,Organic compounds,Organic acids and derivatives,Proteins,NA,5,5
Cytochrome C,C529H849N145O152S33,9007-43-6,CAS_RN:9007-43-6,WFVBWSTZNVJEAY-UHFFFAOYSA-L,LXLMBDDVKYWIHC-UHFFFAOYSA-N,439170,CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)SCC(C(=O)NC)N)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)SCC(C(=O)NC)N,1623.0292,[M+8H],8,1793.3,28.335,0.0158,224.2,1,Organic compounds,Organic acids and derivatives,Proteins,NA,3,5
Cytochrome C,C529H849N145O152S33,9007-43-6,CAS_RN:9007-43-6,WFVBWSTZNVJEAY-UHFFFAOYSA-L,LXLMBDDVKYWIHC-UHFFFAOYSA-N,439170,CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)SCC(C(=O)NC)N)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)SCC(C(=O)NC)N,1619.0327,[M+8H],8,2114.1,29.174,0.0138,264.3,2,Organic compounds,Organic acids and derivatives,Proteins,NA,5,5
Cytochrome C,C529H849N145O152S33,9007-43-6,CAS_RN:9007-43-6,WFVBWSTZNVJEAY-UHFFFAOYSA-L,LXLMBDDVKYWIHC-UHFFFAOYSA-N,439170,CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)SCC(C(=O)NC)N)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)SCC(C(=O)NC)N,1615.0362,[M+8H],8,2441.5,23.194,0.0095,305.2,3,Organic compounds,Organic acids and derivatives,Proteins,NA,5,5
Cytochrome C,C529H849N145O152S33,9007-43-6,CAS_RN:9007-43-6,WFVBWSTZNVJEAY-UHFFFAOYSA-L,LXLMBDDVKYWIHC-UHFFFAOYSA-N,439170,CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)SCC(C(=O)NC)N)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)SCC(C(=O)NC)N,1611.0397,[M+8H],8,2528.3,16.939,0.0067,316,4,Organic compounds,Organic acids and derivatives,Proteins,NA,4,5
Cytochrome C,C529H849N145O152S33,9007-43-6,CAS_RN:9007-43-6,WFVBWSTZNVJEAY-UHFFFAOYSA-L,LXLMBDDVKYWIHC-UHFFFAOYSA-N,439170,CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)SCC(C(=O)NC)N)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)SCC(C(=O)NC)N,1428.5948,[M+9H],9,2187.5,20.781,0.0095,243.1,1,Organic compounds,Organic acids and derivatives,Proteins,NA,4,5
Cytochrome C,C529H849N145O152S33,9007-43-6,CAS_RN:9007-43-6,WFVBWSTZNVJEAY-UHFFFAOYSA-L,LXLMBDDVKYWIHC-UHFFFAOYSA-N,439170,CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)SCC(C(=O)NC)N)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)SCC(C(=O)NC)N,1425.0423,[M+9H],9,2298.8,38.85,0.0169,255.4,2,Organic compounds,Organic acids and derivatives,Proteins,NA,5,5
Cytochrome C,C529H849N145O152S33,9007-43-6,CAS_RN:9007-43-6,WFVBWSTZNVJEAY-UHFFFAOYSA-L,LXLMBDDVKYWIHC-UHFFFAOYSA-N,439170,CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)SCC(C(=O)NC)N)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)SCC(C(=O)NC)N,1421.4899,[M+9H],9,2508.8,3.261,0.0013,278.8,3,Organic compounds,Organic acids and derivatives,Proteins,NA,5,5
Cytochrome C,C529H849N145O152S33,9007-43-6,CAS_RN:9007-43-6,WFVBWSTZNVJEAY-UHFFFAOYSA-L,LXLMBDDVKYWIHC-UHFFFAOYSA-N,439170,CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)SCC(C(=O)NC)N)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)SCC(C(=O)NC)N,1417.9374,[M+9H],9,2594.5,19.718,0.0076,288.3,4,Organic compounds,Organic acids and derivatives,Proteins,NA,5,5
Cytosine,C4H5N3O,71-30-7,CAS_RN:71-30-7,OPTASPLRGRRNAP-UHFFFAOYSA-N,OPTASPLRGRRNAP-UHFFFAOYSA-N,597,C1=C(NC(=O)N=C1)N,112.0509,[M+H],1,117.4,0.34,0.0029,117.4,1,Organic compounds,Organoheterocyclic compounds,Diazines,Pyrimidines and pyrimidine derivatives,4,8
Cytosine,C4H5N3O,71-30-7,CAS_RN:71-30-7,OPTASPLRGRRNAP-UHFFFAOYSA-N,OPTASPLRGRRNAP-UHFFFAOYSA-N,597,C1=C(NC(=O)N=C1)N,112.0509,[M+H],1,122.6,0.868,0.0071,122.6,1,Organic compounds,Organoheterocyclic compounds,Diazines,Pyrimidines and pyrimidine derivatives,4,8
D-(-)-3-Phosphoglycerate,C3H7O7P,80731-10-8,CAS_RN:80731-10-8,RGCJWQYUZHTJBE-YBBRRFGFSA-L,OSJPPGNTCRNQQC-UWTATZPHSA-N,439183,C([C@H](C(=O)O)O)OP(=O)(O)O,206.9677,[M-2H+Na],-1,133.1,0.236,0.0018,133.1,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
D-(-)-3-Phosphoglycerate,C3H7O7P,80731-10-8,CAS_RN:80731-10-8,RGCJWQYUZHTJBE-YBBRRFGFSA-L,OSJPPGNTCRNQQC-UWTATZPHSA-N,439183,C([C@H](C(=O)O)O)OP(=O)(O)O,206.9677,[M-2H+Na],-1,141.7,0.189,0.0013,141.7,2,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
D-(-)-3-Phosphoglycerate,C3H7O7P,80731-10-8,CAS_RN:80731-10-8,RGCJWQYUZHTJBE-YBBRRFGFSA-L,OSJPPGNTCRNQQC-UWTATZPHSA-N,439183,C([C@H](C(=O)O)O)OP(=O)(O)O,184.9856,[M-H],-1,124.8,0.443,0.0035,124.8,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,7,"7, 8"
D-(-)-3-Phosphoglycerate,C3H7O7P,80731-10-8,CAS_RN:80731-10-8,RGCJWQYUZHTJBE-YBBRRFGFSA-L,OSJPPGNTCRNQQC-UWTATZPHSA-N,439183,C([C@H](C(=O)O)O)OP(=O)(O)O,186.9996,[M+H],1,136.3,0.299,0.0022,136.3,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
D-(-)-3-Phosphoglycerate,C3H7O7P,80731-10-8,CAS_RN:80731-10-8,RGCJWQYUZHTJBE-YBBRRFGFSA-L,OSJPPGNTCRNQQC-UWTATZPHSA-N,439183,C([C@H](C(=O)O)O)OP(=O)(O)O,208.9816,[M+Na],1,139.4,0.206,0.0015,139.4,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
D-(-)-Arabinose,C5H10O5,10323-20-3,CAS_RN:10323-20-3,SRBFZHDQGSBBOR-ZRMNMSDTSA-N,SRBFZHDQGSBBOR-ZRMNMSDTSA-N,6902,C1[C@H]([C@H]([C@@H](C(O1)O)O)O)O,173.0426,[M+Na],1,134.5,0.38,0.0028,134.5,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
D-(-)-Ribose,C5H10O5,50-69-1,CAS_RN:50-69-1,HMFHBZSHGGEWLO-SOOFDHNKSA-N,HMFHBZSHGGEWLO-SOOFDHNKSA-N,5779,C([C@@H]1[C@H]([C@H](C(O1)O)O)O)O,173.0426,[M+Na],1,135.8,0.963,0.0071,135.8,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,7,"7, 8"
D-(-)-Tartartic Acid,C4H6O6,147-71-7,CAS_RN:147-71-7,FEWJPZIEWOKRBE-LWMBPPNESA-N,FEWJPZIEWOKRBE-LWMBPPNESA-N,439655,[C@H]([C@@H](C(=O)O)O)(C(=O)O)O,149.0093,[M-H],-1,118.3,0.455,0.0038,118.3,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
D-(-)-Tartartic Acid,C4H6O6,147-71-7,CAS_RN:147-71-7,FEWJPZIEWOKRBE-LWMBPPNESA-N,FEWJPZIEWOKRBE-LWMBPPNESA-N,439655,[C@H]([C@@H](C(=O)O)O)(C(=O)O)O,173.004,[M+Na],1,137.7,0.342,0.0025,137.7,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
D-(+)-2-Phosphoglyceric Acid Sodium Salt Hydrate,C3H7O7P,70195-25-4,CAS_RN:70195-25-4,MFNPEWUYSSUSOD-QYUNTSNKSA-K,GXIURPTVHJPJLF-UWTATZPHSA-N,439278,C([C@H](C(=O)O)OP(=O)(O)O)O,184.9845,[M-H],-1,127,0.417,0.0033,127,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,3,7
D-(+)-Gluconolactone,C6H10O6,90-80-2,CAS_RN:90-80-2,PHOQVHQSTUBQQK-SQOUGZDYSA-N,PHOQVHQSTUBQQK-SQOUGZDYSA-N,7027,C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)O,195.0518,[M-H+H2O],-1,132.8,0.437,0.0033,132.8,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,8,8
D-(+)-Gluconolactone,C6H10O6,90-80-2,CAS_RN:90-80-2,PHOQVHQSTUBQQK-SQOUGZDYSA-N,PHOQVHQSTUBQQK-SQOUGZDYSA-N,7027,C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)O,201.0371,[M+Na],1,144.7,0.351,0.0024,144.7,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,3,8
D-(+)-Glucosamine,C6H13NO5,66-84-2,CAS_RN:66-84-2,QKPLRMLTKYXDST-NSEZLWDYSA-N,MSWZFWKMSRAUBD-IVMDWMLBSA-N,439213,C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)O,180.0856,[M+H],1,138.3,0.359,0.0026,138.3,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
D-(+)-Glucosamine,C6H13NO5,66-84-2,CAS_RN:66-84-2,QKPLRMLTKYXDST-NSEZLWDYSA-N,MSWZFWKMSRAUBD-IVMDWMLBSA-N,439213,C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)O,180.0856,[M+H],1,141.5,0.275,0.0019,141.5,2,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
D-(+)-Glucosamine,C6H13NO5,66-84-2,CAS_RN:66-84-2,QKPLRMLTKYXDST-NSEZLWDYSA-N,MSWZFWKMSRAUBD-IVMDWMLBSA-N,439213,C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)O,202.0668,[M+Na],1,143.7,0.265,0.0018,143.7,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
D-(+)-Glucosamine,C6H13NO5,66-84-2,CAS_RN:66-84-2,QKPLRMLTKYXDST-NSEZLWDYSA-N,MSWZFWKMSRAUBD-IVMDWMLBSA-N,439213,C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)O,202.0668,[M+Na],1,146.7,0.35,0.0024,146.7,2,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
D-(+)-Glucose,C6H12O6,50-99-7,CAS_RN:50-99-7,WQZGKKKJIJFFOK-VFUOTHLCSA-N,WQZGKKKJIJFFOK-VFUOTHLCSA-N,64689,C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O,203.0532,[M+Na],1,146.8,0.303,0.0021,146.8,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,3,7
D-(+)-Malate,C4H6O5,636-61-3,CAS_RN:636-61-3,BJEPYKJPYRNKOW-UWTATZPHSA-N,BJEPYKJPYRNKOW-UWTATZPHSA-N,92824,C([C@H](C(=O)O)O)C(=O)O,133.0137,[M-H],-1,116.3,0.78,0.0067,116.3,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,4,8
D-(+)-Maltose,C12H22O11,6363-53-7,CAS_RN:6363-53-7,GUBGYTABKSRVRQ-PICCSMPSSA-N,GUBGYTABKSRVRQ-PICCSMPSSA-N,439186,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,381.0799,[M+K],1,181.9,0.31,0.0017,181.9,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,5,1
D-(+)-Maltose,C12H22O11,6363-53-7,CAS_RN:6363-53-7,GUBGYTABKSRVRQ-PICCSMPSSA-N,GUBGYTABKSRVRQ-PICCSMPSSA-N,439186,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,365.11,[M+Na],1,179.7,0.269,0.0015,179.7,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,5,1
D-(+)-Maltose Monohydrate,C12H22O11,6363-53-2,CAS_RN:6363-53-2,HBDJFVFTHLOSDW-DNDLZOGFSA-N,DKXNBNKWCZZMJT-WUJBLJFYSA-N,181526,C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)O)O)O)O,365.106,[M+Na],1,183.4,1.115,0.0061,183.4,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,3,7
D-(+)-Melezitose Hydrate,C18H32O16,209-894-9,CAS_RN:209-894-9,CFXAVQUXSYFPDE-HCCWNPJRSA-N,QWIZNVHXZXRPDR-PSGWOVAFSA-N,126963633,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,503.1612,[M-H],-1,202.8,1.707,0.0084,202.8,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,3,7
D-(+)-Raffinose Pentahydrate,C18H32O16,17629-30-0,CAS_RN:17629-30-0,MUPFEKGTMRGPLJ-ZQSKZDJDSA-N,MUPFEKGTMRGPLJ-ZQSKZDJDSA-N,439242,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,503.1621,[M-H],-1,197,0.461,0.0023,197,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,7,"7, 8"
D-(+)-Raffinose Pentahydrate,C18H32O16,17629-30-0,CAS_RN:17629-30-0,MUPFEKGTMRGPLJ-ZQSKZDJDSA-N,MUPFEKGTMRGPLJ-ZQSKZDJDSA-N,439242,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,527.1584,[M+Na],1,208.2,0.843,0.004,208.2,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,7,"7, 8"
D-(+)-Trehalose Dihydrate,C12H22O11,6138-23-4,CAS_RN:6138-23-4,HDTRYLNUVZCQOY-LIZSDCNHSA-N,HDTRYLNUVZCQOY-LIZSDCNHSA-N,7427,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,341.1084,[M-H],-1,169.9,0,0,169.9,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
D-(+)-Trehalose Dihydrate,C12H22O11,6138-23-4,CAS_RN:6138-23-4,HDTRYLNUVZCQOY-LIZSDCNHSA-N,HDTRYLNUVZCQOY-LIZSDCNHSA-N,7427,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,381.0754,[M+K],1,179.7,0.351,0.002,179.7,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
D-(+)-Trehalose Dihydrate,C12H22O11,6138-23-4,CAS_RN:6138-23-4,HDTRYLNUVZCQOY-LIZSDCNHSA-N,HDTRYLNUVZCQOY-LIZSDCNHSA-N,7427,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,365.106,[M+Na],1,176.1,0.665,0.0038,176.1,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,7,"7, 8"
D-(+)-Turanose,C12H22O11,547-25-1,CAS_RN:547-25-1,RULSWEULPANCDV-PIXUTMIVSA-N,RULSWEULPANCDV-PIXUTMIVSA-N,5460935,C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]([C@@H]([C@@H](CO)O)O)C(=O)CO)O)O)O)O,341.1084,[M-H],-1,178.4,0.304,0.0017,178.4,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acyl glycosides,3,7
D-(+)-Turanose,C12H22O11,547-25-1,CAS_RN:547-25-1,RULSWEULPANCDV-PIXUTMIVSA-N,RULSWEULPANCDV-PIXUTMIVSA-N,5460935,C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]([C@@H]([C@@H](CO)O)O)C(=O)CO)O)O)O)O,365.106,[M+Na],1,175.9,0.527,0.003,175.9,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acyl glycosides,3,7
D-(+)-Xylose,C5H10O5,58-86-6,CAS_RN:58-86-6,SRBFZHDQGSBBOR-IOVATXLUSA-N,SRBFZHDQGSBBOR-IOVATXLUSA-N,135191,C1[C@H]([C@@H]([C@H](C(O1)O)O)O)O,173.0417,[M+Na],1,135,0.147,0.0011,135,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
D-allo-Isoleucine,C6H13NO2,1509-35-9,CAS_RN:1509-35-9,AGPKZVBTJJNPAG-CRCLSJGQSA-N,AGPKZVBTJJNPAG-CRCLSJGQSA-N,94206,CC[C@H](C)[C@H](C(=O)O)N,130.0868,[M-H],-1,132.7,0.801,0.006,132.7,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,"1, 4"
D-Aspartic Acid,C4H7NO4,1783-96-6,CAS_RN:1783-96-6,CKLJMWTZIZZHCS-UWTATZPHSA-N,CKLJMWTZIZZHCS-UWTATZPHSA-N,83887,C([C@H](C(=O)O)N)C(=O)O,132.0312,[M-H],-1,120.1,1.494,0.0124,120.1,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",7,"7, 8"
D-Biotin,C10H16N2O3S,58-85-5,CAS_RN:58-85-5,YBJHBAHKTGYVGT-ZKWXMUAHSA-N,YBJHBAHKTGYVGT-ZKWXMUAHSA-N,171548,C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2,265.062,[M-2H+Na],-1,152.9,0.144,9.00E-04,152.9,1,Organic compounds,Phenylpropanoids and polyketides,Phenylpropanoic acids,NA,4,8
D-Biotin,C10H16N2O3S,58-85-5,CAS_RN:58-85-5,YBJHBAHKTGYVGT-ZKWXMUAHSA-N,YBJHBAHKTGYVGT-ZKWXMUAHSA-N,171548,C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2,243.0835,[M-H],-1,157.1,1.995,0.0127,157.1,1,Organic compounds,Phenylpropanoids and polyketides,Phenylpropanoic acids,NA,7,"7, 8"
D-Biotin,C10H16N2O3S,58-85-5,CAS_RN:58-85-5,YBJHBAHKTGYVGT-ZKWXMUAHSA-N,YBJHBAHKTGYVGT-ZKWXMUAHSA-N,171548,C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2,245.0959,[M+H],1,151.4,1.756,0.0116,151.4,1,Organic compounds,Phenylpropanoids and polyketides,Phenylpropanoic acids,NA,7,"7, 8"
D-Biotin,C10H16N2O3S,58-85-5,CAS_RN:58-85-5,YBJHBAHKTGYVGT-ZKWXMUAHSA-N,YBJHBAHKTGYVGT-ZKWXMUAHSA-N,171548,C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2,283.0494,[M+K],1,160.6,1.025,0.0064,160.6,1,Organic compounds,Phenylpropanoids and polyketides,Phenylpropanoic acids,NA,4,8
D-Biotin,C10H16N2O3S,58-85-5,CAS_RN:58-85-5,YBJHBAHKTGYVGT-ZKWXMUAHSA-N,YBJHBAHKTGYVGT-ZKWXMUAHSA-N,171548,C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2,267.0787,[M+Na],1,161.6,1.918,0.0119,161.6,1,Organic compounds,Phenylpropanoids and polyketides,Phenylpropanoic acids,NA,7,"7, 8"
D-Desthiobin,C10H18N2O3,533-48-2,CAS_RN:533-48-2,AUTOLBMXDDTRRT-UHFFFAOYSA-N,AUTOLBMXDDTRRT-UHFFFAOYSA-N,643,CC1C(NC(=O)N1)CCCCCC(=O)O,235.1058,[M-2H+Na],-1,148.9,0.144,0.001,148.9,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,4,8
D-Desthiobin,C10H18N2O3,533-48-2,CAS_RN:533-48-2,AUTOLBMXDDTRRT-UHFFFAOYSA-N,AUTOLBMXDDTRRT-UHFFFAOYSA-N,643,CC1C(NC(=O)N1)CCCCCC(=O)O,213.1239,[M-H],-1,154.7,2.606,0.0168,154.7,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,7,"7, 8"
D-Desthiobin,C10H18N2O3,533-48-2,CAS_RN:533-48-2,AUTOLBMXDDTRRT-UHFFFAOYSA-N,AUTOLBMXDDTRRT-UHFFFAOYSA-N,643,CC1C(NC(=O)N1)CCCCCC(=O)O,215.1386,[M+H],1,144.5,0.504,0.0035,144.5,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,7,"7, 8"
D-Desthiobin,C10H18N2O3,533-48-2,CAS_RN:533-48-2,AUTOLBMXDDTRRT-UHFFFAOYSA-N,AUTOLBMXDDTRRT-UHFFFAOYSA-N,643,CC1C(NC(=O)N1)CCCCCC(=O)O,253.0943,[M+K],1,156.1,0.611,0.0039,156.1,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,4,"7, 8"
D-Desthiobin,C10H18N2O3,533-48-2,CAS_RN:533-48-2,AUTOLBMXDDTRRT-UHFFFAOYSA-N,AUTOLBMXDDTRRT-UHFFFAOYSA-N,643,CC1C(NC(=O)N1)CCCCCC(=O)O,237.1215,[M+Na],1,156.5,1.619,0.0103,156.5,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,7,"7, 8"
D-Erythrose-4-phosphate Sodium Salt,C4H9O7P,103302-15-4,CAS_RN:103302-15-4,KKDBADMPNGAKHM-UHFFFAOYSA-M,NGHMDNPXVRFFGS-UHFFFAOYSA-N,697,C(C(C(C=O)O)O)OP(=O)(O)O,199.0008,[M-H],-1,148.7,0.739,0.005,148.7,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,3,7
D-Erythrose-4-phosphate Sodium Salt,C4H9O7P,103302-15-4,CAS_RN:103302-15-4,KKDBADMPNGAKHM-UHFFFAOYSA-M,NGHMDNPXVRFFGS-UHFFFAOYSA-N,697,C(C(C(C=O)O)O)OP(=O)(O)O,222.9984,[M+Na],1,152.9,1.478,0.0097,152.9,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,3,7
D-Fructose-6-phosphate,C6H13O9P,26177-86-6,CAS_RN:26177-86-6,WJTRLMLMSLDAPQ-CCXTYWFUSA-L,GSXOAOHZAIYLCY-HSUXUTPPSA-N,69507,C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O,281.0038,[M-2H+Na],-1,154.8,0.299,0.0019,154.8,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
D-Fructose-6-phosphate,C6H13O9P,26177-86-6,CAS_RN:26177-86-6,WJTRLMLMSLDAPQ-CCXTYWFUSA-L,GSXOAOHZAIYLCY-HSUXUTPPSA-N,69507,C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O,283.0195,[M+Na],1,155.2,0.517,0.0033,155.2,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,"7, 8"
D-Fructose-6-phosphate Disodium Salt Hydrate,C6H13O9P,26177-86-6,CAS_RN:26177-86-6,WJTRLMLMSLDAPQ-CCXTYWFUSA-L,GSXOAOHZAIYLCY-HSUXUTPPSA-N,69507,C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O,259.0219,[M-H],-1,146.1,1.512,0.0103,146.1,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,"7, 8"
D-Gluconate,C6H12O7,526-95-4,CAS_RN:526-95-4,RGHNJXZEOKUKBD-SQOUGZDYSA-N,RGHNJXZEOKUKBD-SQOUGZDYSA-N,10690,C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O,195.0502,[M-H],-1,133.2,1.011,0.0076,133.2,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,11,"7, 8"
D-Gluconate,C6H12O7,526-95-4,CAS_RN:526-95-4,RGHNJXZEOKUKBD-SQOUGZDYSA-N,RGHNJXZEOKUKBD-SQOUGZDYSA-N,10690,C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O,197.0661,[M+H],1,141,0.189,0.0013,141,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,3,7
D-Gluconate,C6H12O7,526-95-4,CAS_RN:526-95-4,RGHNJXZEOKUKBD-SQOUGZDYSA-N,RGHNJXZEOKUKBD-SQOUGZDYSA-N,10690,C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O,219.0488,[M+Na],1,146.9,1.287,0.0088,146.9,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,11,"7, 8"
D-Glucosamine-6-phosphate,C6H14NO8P,3616-42-0,CAS_RN:3616-42-0,XHMJOUIAFHJHBW-IVMDWMLBSA-N,XHMJOUIAFHJHBW-IVMDWMLBSA-N,440997,C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)OP(=O)(O)O,258.0379,[M-H],-1,150.3,0,0,150.3,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,3,7
D-Glucosamine-6-phosphate,C6H14NO8P,3616-42-0,CAS_RN:3616-42-0,XHMJOUIAFHJHBW-IVMDWMLBSA-N,XHMJOUIAFHJHBW-IVMDWMLBSA-N,440997,C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)OP(=O)(O)O,260.0535,[M+H],1,155.6,0.224,0.0014,155.6,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,3,7
D-Glucosamine-6-phosphate,C6H14NO8P,3616-42-0,CAS_RN:3616-42-0,XHMJOUIAFHJHBW-IVMDWMLBSA-N,XHMJOUIAFHJHBW-IVMDWMLBSA-N,440997,C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)OP(=O)(O)O,282.0355,[M+Na],1,160.3,0.736,0.0046,160.3,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,3,7
D-Glucose-1-phosphate,C6H13O9P,59-56-3,CAS_RN:59-56-3,HXXFSFRBOHSIMQ-VFUOTHLCSA-N,HXXFSFRBOHSIMQ-VFUOTHLCSA-N,65533,C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O,259.0219,[M-H],-1,150.5,0.115,8.00E-04,150.5,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,3,7
D-Glucose-1-phosphate,C6H13O9P,59-56-3,CAS_RN:59-56-3,HXXFSFRBOHSIMQ-VFUOTHLCSA-N,HXXFSFRBOHSIMQ-VFUOTHLCSA-N,65533,C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O,283.0195,[M+Na],1,160.7,0.194,0.0012,160.7,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,3,7
D-Glucose-6-phosphate Potassium Salt,C6H13O9P,56-73-5,CAS_RN:56-73-5,NBSCHQHZLSJFNQ-GASJEMHNSA-N,NBSCHQHZLSJFNQ-GASJEMHNSA-N,5958,C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)OP(=O)(O)O,281.0056,[M-2H+Na],-1,157,0.311,0.002,157,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
D-Glucose-6-phosphate Potassium Salt,C6H13O9P,56-73-5,CAS_RN:56-73-5,NBSCHQHZLSJFNQ-GASJEMHNSA-N,NBSCHQHZLSJFNQ-GASJEMHNSA-N,5958,C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)OP(=O)(O)O,259.0219,[M-H],-1,146.7,0.302,0.0021,146.7,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,8,8
D-Glucose-6-phosphate Potassium Salt,C6H13O9P,56-73-5,CAS_RN:56-73-5,NBSCHQHZLSJFNQ-GASJEMHNSA-N,NBSCHQHZLSJFNQ-GASJEMHNSA-N,5958,C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)OP(=O)(O)O,283.0176,[M+Na],1,158.1,0.26,0.0016,158.1,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,8,8
D-Glucose-6-phosphate Sodium Salt,C6H13O9P,103192-55-8,CAS_RN:103192-55-8,IQDYKIAPIANZHR-UHFFFAOYSA-N,NBSCHQHZLSJFNQ-UHFFFAOYSA-N,208,C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O,281.0056,[M-2H+Na],-1,157,0.311,0.002,157,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
D-Glucose-6-phosphate Sodium Salt,C6H13O9P,54010-71-8,CAS_RN:54010-71-8,GDTUACILWWLIJF-UHFFFAOYSA-N,GDTUACILWWLIJF-UHFFFAOYSA-N,98867,COC1=CC=CC(=C1[N+](=O)[O-])C=O,259.0219,[M-H],-1,149.4,0.116,8.00E-04,149.4,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,3,7
D-Glucose-6-phosphate Sodium Salt,C6H13O9P,103192-55-8,CAS_RN:103192-55-8,IQDYKIAPIANZHR-UHFFFAOYSA-N,NBSCHQHZLSJFNQ-UHFFFAOYSA-N,208,C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O,259.0219,[M-H],-1,146.7,0.302,0.0021,146.7,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,8,8
D-Glucose-6-phosphate Sodium Salt,C6H13O9P,54010-71-8,CAS_RN:54010-71-8,GDTUACILWWLIJF-UHFFFAOYSA-N,GDTUACILWWLIJF-UHFFFAOYSA-N,98867,COC1=CC=CC(=C1[N+](=O)[O-])C=O,283.0195,[M+Na],1,160.8,0.457,0.0028,160.8,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,3,7
D-Glucose-6-phosphate Sodium Salt,C6H13O9P,103192-55-8,CAS_RN:103192-55-8,IQDYKIAPIANZHR-UHFFFAOYSA-N,NBSCHQHZLSJFNQ-UHFFFAOYSA-N,208,C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O,283.0176,[M+Na],1,158.1,0.26,0.0016,158.1,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,8,8
D-glucosyl-beta1-1'-D-erythro-sphingosine,C24H47NO7,52050-17-6,CAS_RN:52050-17-6,HHJTWTPUPVQKNA-JIAPQYILSA-N,HHJTWTPUPVQKNA-JIAPQYILSA-N,5280570,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,460.329,[M-H],-1,214,0,0,214,1,Organic compounds,Lipids and lipid-like molecules,Sphingolipids,Glycosphingolipids,3,0
D-glucosyl-beta1-1'-D-erythro-sphingosine,C24H47NO7,52050-17-6,CAS_RN:52050-17-6,HHJTWTPUPVQKNA-JIAPQYILSA-N,HHJTWTPUPVQKNA-JIAPQYILSA-N,5280570,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,506.3333,[M+HCOO],-1,213.1,0.108,5.00E-04,213.1,1,Organic compounds,Lipids and lipid-like molecules,Sphingolipids,Glycosphingolipids,3,0
D-glucosyl-beta1-1'-D-erythro-sphingosine,C24H47NO7,52050-17-6,CAS_RN:52050-17-6,HHJTWTPUPVQKNA-JIAPQYILSA-N,HHJTWTPUPVQKNA-JIAPQYILSA-N,5280570,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,496.3041,[M+Cl],-1,211.4,0.082,4.00E-04,211.4,1,Organic compounds,Lipids and lipid-like molecules,Sphingolipids,Glycosphingolipids,3,0
D-glucosyl-beta1-1'-D-erythro-sphingosine,C24H47NO7,52050-17-6,CAS_RN:52050-17-6,HHJTWTPUPVQKNA-JIAPQYILSA-N,HHJTWTPUPVQKNA-JIAPQYILSA-N,5280570,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,462.3408,[M+H],1,221,0.143,6.00E-04,221,1,Organic compounds,Lipids and lipid-like molecules,Sphingolipids,Glycosphingolipids,3,0
D-glucosyl-beta1-1'-D-erythro-sphingosine,C24H47NO7,52050-17-6,CAS_RN:52050-17-6,HHJTWTPUPVQKNA-JIAPQYILSA-N,HHJTWTPUPVQKNA-JIAPQYILSA-N,5280570,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,484.3227,[M+Na],1,226.2,0.189,8.00E-04,226.2,1,Organic compounds,Lipids and lipid-like molecules,Sphingolipids,Glycosphingolipids,3,0
D-Glucuronic Acid,C6H10O7,1956-03-12,CAS_RN:1956-03-12,IAJILQKETJEXLJ-QTBDOELSSA-N,IAJILQKETJEXLJ-QTBDOELSSA-N,65041,C(=O)[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O,193.0348,[M-H],-1,133.8,0.153,0.0011,133.8,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,3,7
D-Glucuronic Acid,C6H10O7,1956-03-12,CAS_RN:1956-03-12,IAJILQKETJEXLJ-QTBDOELSSA-N,IAJILQKETJEXLJ-QTBDOELSSA-N,65041,C(=O)[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O,217.0324,[M+Na],1,152.2,0.415,0.0027,152.2,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,3,7
D-Glucuronolactone,C6H8O6,32449-92-6,CAS_RN:32449-92-6,UYUXSRADSPPKRZ-SKNVOMKLSA-N,UYUXSRADSPPKRZ-SKNVOMKLSA-N,92283,C(=O)[C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O,199.0219,[M+Na],1,146,1.211,0.0083,146,1,Organic compounds,Organoheterocyclic compounds,Furofurans,Isosorbides,7,"7, 8"
D-Glycerate Calcium Salt Dihydrate,C3H6O4,6000-41-5,CAS_RN:6000-41-5,OKEVQKKVYQHNFW-UHFFFAOYSA-L,RBNPOMFGQQGHHO-UHFFFAOYSA-N,752,C(C(C(=O)O)O)O,105.0225,[M-H],-1,112.8,0.858,0.0076,112.8,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,5,8
D-Isoleucine,C6H13NO2,319-78-8,CAS_RN:319-78-8,AGPKZVBTJJNPAG-RFZPGFLSSA-N,AGPKZVBTJJNPAG-RFZPGFLSSA-N,76551,CC[C@@H](C)[C@H](C(=O)O)N,130.0868,[M-H],-1,132,0.757,0.0057,132,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,"1, 4"
D-Isoleucine,C6H13NO2,319-78-8,CAS_RN:319-78-8,AGPKZVBTJJNPAG-RFZPGFLSSA-N,AGPKZVBTJJNPAG-RFZPGFLSSA-N,76551,CC[C@@H](C)[C@H](C(=O)O)N,132.1024,[M+H],1,127.6,0.21,0.0016,127.6,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",3,1
D-Leucine,C6H13NO2,328-38-1,CAS_RN:328-38-1,ROHFNLRQFUQHCH-RXMQYKEDSA-N,ROHFNLRQFUQHCH-RXMQYKEDSA-N,439524,CC(C)C[C@H](C(=O)O)N,130.0868,[M-H],-1,133.4,0.644,0.0048,133.4,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,"1, 4"
D-Leucine,C6H13NO2,328-38-1,CAS_RN:328-38-1,ROHFNLRQFUQHCH-RXMQYKEDSA-N,ROHFNLRQFUQHCH-RXMQYKEDSA-N,439524,CC(C)C[C@H](C(=O)O)N,132.1024,[M+H],1,127.9,0.556,0.0043,127.9,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",3,1
D-Maltose,C12H22O11,69-79-4,CAS_RN:69-79-4,GUBGYTABKSRVRQ-QUYVBRFLSA-N,GUBGYTABKSRVRQ-QUYVBRFLSA-N,6255,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)CO)O)O)O)O,341.1084,[M-H],-1,190.9,13.376,0.0701,190.9,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,7,"7, 8"
D-Maltose,C12H22O11,69-79-4,CAS_RN:69-79-4,GUBGYTABKSRVRQ-QUYVBRFLSA-N,GUBGYTABKSRVRQ-QUYVBRFLSA-N,6255,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)CO)O)O)O)O,381.079,[M+K],1,181.5,0.379,0.0021,181.5,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
D-Maltose,C12H22O11,69-79-4,CAS_RN:69-79-4,GUBGYTABKSRVRQ-QUYVBRFLSA-N,GUBGYTABKSRVRQ-QUYVBRFLSA-N,6255,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)CO)O)O)O)O,365.106,[M+Na],1,178.4,0.546,0.0031,178.4,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,7,"7, 8"
D-Mannosamine,C6H13NO5,5505-63-5,CAS_RN:5505-63-5,CBOJBBMQJBVCMW-MVNLRXSJSA-N,FZHXIRIBWMQPQF-KVTDHHQDSA-N,123961,C([C@H]([C@H]([C@@H]([C@@H](C=O)N)O)O)O)O,180.0862,[M+H],1,138,0.206,0.0015,138,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
D-Mannosamine,C6H13NO5,5505-63-5,CAS_RN:5505-63-5,CBOJBBMQJBVCMW-MVNLRXSJSA-N,FZHXIRIBWMQPQF-KVTDHHQDSA-N,123961,C([C@H]([C@H]([C@@H]([C@@H](C=O)N)O)O)O)O,202.0679,[M+Na],1,141.9,1.168,0.0082,141.9,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
D-Ornithine,C5H12N2O2,16682-12-5,CAS_RN:16682-12-5,GGTYBZJRPHEQDG-PGMHMLKASA-N,AHLPHDHHMVZTML-SCSAIBSYSA-N,71082,C(C[C@H](C(=O)O)N)CN,131.0824,[M-H],-1,128.7,0.804,0.0062,128.7,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
D-Ornithine,C5H12N2O2,16682-12-5,CAS_RN:16682-12-5,GGTYBZJRPHEQDG-PGMHMLKASA-N,AHLPHDHHMVZTML-SCSAIBSYSA-N,71082,C(C[C@H](C(=O)O)N)CN,133.0965,[M+H],1,127.9,0.624,0.0049,127.9,2,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
D-Ribose-5-phosphate,C5H11O8P,18265-46-8,CAS_RN:18265-46-8,MSUSOPCULOEKKB-UHFFFAOYSA-L,PPQRONHOSHZGFQ-UHFFFAOYSA-N,230,C(C(C(C(C=O)O)O)O)OP(=O)(O)O,229.0119,[M-H],-1,139.4,0.173,0.0012,139.4,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
D-Ribose-5-phosphate,C5H11O8P,18265-46-8,CAS_RN:18265-46-8,MSUSOPCULOEKKB-UHFFFAOYSA-L,PPQRONHOSHZGFQ-UHFFFAOYSA-N,230,C(C(C(C(C=O)O)O)O)OP(=O)(O)O,253.0081,[M+Na],1,150.4,0.25,0.0017,150.4,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
D-Ribose-5-phosphate Disodium Salt Dihydrate,C5H11O8P,207671-46-3,CAS_RN:207671-46-3,URDSGNUYGLVTPO-CKJQBBATSA-L,KTVPXOYAKDPRHY-SOOFDHNKSA-N,439167,C([C@@H]1[C@H]([C@H](C(O1)O)O)O)OP(=O)(O)O,229.0113,[M-H],-1,141.2,0.1,7.00E-04,141.2,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,3,7
D-Ribose-5-phosphate Disodium Salt Dihydrate,C5H11O8P,207671-46-3,CAS_RN:207671-46-3,URDSGNUYGLVTPO-CKJQBBATSA-L,KTVPXOYAKDPRHY-SOOFDHNKSA-N,439167,C([C@@H]1[C@H]([C@H](C(O1)O)O)O)OP(=O)(O)O,253.0089,[M+Na],1,154.8,0.592,0.0038,154.8,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,3,7
D-Ribulose-5-phosphate Disodium Salt,C5H11O8P,108321-99-9,CAS_RN:108321-99-9,NBEPTNUBEFMKAU-CIFXRNLBSA-L,FNZLKVNUWIIPSJ-UHNVWZDZSA-N,439184,C([C@H]([C@H](C(=O)CO)O)O)OP(=O)(O)O,229.0113,[M-H],-1,140.4,0.265,0.0019,140.4,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,3,7
D-Ribulose-5-phosphate Disodium Salt,C5H11O8P,108321-99-9,CAS_RN:108321-99-9,NBEPTNUBEFMKAU-CIFXRNLBSA-L,FNZLKVNUWIIPSJ-UHNVWZDZSA-N,439184,C([C@H]([C@H](C(=O)CO)O)O)OP(=O)(O)O,253.0089,[M+Na],1,152.3,0.378,0.0025,152.3,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,3,7
D-Sedoheptulose,C7H14O7,3019-74-7,CAS_RN:3019-74-7,HAIWUXASLYEWLM-BNWJMWRWSA-N,HAIWUXASLYEWLM-BNWJMWRWSA-N,441483,C([C@@H]1[C@H]([C@H]([C@@H]([C@](O1)(CO)O)O)O)O)O,209.0661,[M-H],-1,145,0.212,0.0015,145,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,3,7
D-Sedoheptulose,C7H14O7,3019-74-7,CAS_RN:3019-74-7,HAIWUXASLYEWLM-BNWJMWRWSA-N,HAIWUXASLYEWLM-BNWJMWRWSA-N,441483,C([C@@H]1[C@H]([C@H]([C@@H]([C@](O1)(CO)O)O)O)O)O,233.0637,[M+Na],1,149.8,0.276,0.0018,149.8,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,3,7
D-tert-Leucine,C6H13NO2,26782-71-8,CAS_RN:26782-71-8,NPDBDJFLKKQMCM-BYPYZUCNSA-N,NPDBDJFLKKQMCM-BYPYZUCNSA-N,6950340,CC(C)(C)[C@H](C(=O)O)N,130.0868,[M-H],-1,131.4,0.57,0.0043,131.4,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,"1, 4"
D-Tryptophan,C11H12N2O2,153-94-6,CAS_RN:153-94-6,QIVBCDIJIAJPQS-SECBINFHSA-N,QIVBCDIJIAJPQS-SECBINFHSA-N,9060,C1=CC=C2C(=C1)C(=CN2)C[C@H](C(=O)O)N,203.084,[M-H],-1,142.6,0.316,0.0022,142.6,1,Organic compounds,Organoheterocyclic compounds,Indoles and derivatives,Indolyl carboxylic acids and derivatives,4,8
D-Tryptophan,C11H12N2O2,153-94-6,CAS_RN:153-94-6,QIVBCDIJIAJPQS-SECBINFHSA-N,QIVBCDIJIAJPQS-SECBINFHSA-N,9060,C1=CC=C2C(=C1)C(=CN2)C[C@H](C(=O)O)N,203.0832,[M-H],-1,151.7,0.435,0.0029,151.7,2,Organic compounds,Organoheterocyclic compounds,Indoles and derivatives,Indolyl carboxylic acids and derivatives,4,8
D-Tryptophan,C11H12N2O2,153-94-6,CAS_RN:153-94-6,QIVBCDIJIAJPQS-SECBINFHSA-N,QIVBCDIJIAJPQS-SECBINFHSA-N,9060,C1=CC=C2C(=C1)C(=CN2)C[C@H](C(=O)O)N,205.0964,[M+H],1,150.6,0.569,0.0038,150.6,1,Organic compounds,Organoheterocyclic compounds,Indoles and derivatives,Indolyl carboxylic acids and derivatives,4,8
D-Tryptophan,C11H12N2O2,153-94-6,CAS_RN:153-94-6,QIVBCDIJIAJPQS-SECBINFHSA-N,QIVBCDIJIAJPQS-SECBINFHSA-N,9060,C1=CC=C2C(=C1)C(=CN2)C[C@H](C(=O)O)N,227.0786,[M+Na],1,147.9,0.424,0.0029,147.9,1,Organic compounds,Organoheterocyclic compounds,Indoles and derivatives,Indolyl carboxylic acids and derivatives,4,8
D-Xylose-5-phosphate Lithium Salt,C5H12O8P,66768-39-6,CAS_RN:66768-39-6,VTSMAYZAJQLKKM-UJPDDDSFSA-N,PPQRONHOSHZGFQ-VPENINKCSA-N,441187,C([C@H]([C@@H]([C@H](C=O)O)O)O)OP(=O)(O)O,230.0192,[M-H],-1,138.9,0.114,8.00E-04,138.9,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,3,7
D-Xylose-5-phosphate Lithium Salt,C5H12O8P,66768-39-6,CAS_RN:66768-39-6,VTSMAYZAJQLKKM-UJPDDDSFSA-N,PPQRONHOSHZGFQ-VPENINKCSA-N,441187,C([C@H]([C@@H]([C@H](C=O)O)O)O)OP(=O)(O)O,254.0167,[M+Na],1,150.3,1.441,0.0096,150.3,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,3,7
D-Xylulose,C5H10O5,551-84-8,CAS_RN:551-84-8,LQXVFWRQNMEDEE-OVEKKEMJSA-N,LQXVFWRQNMEDEE-OVEKKEMJSA-N,439204,C1[C@H]([C@@H](C(O1)(CO)O)O)O,173.0426,[M+Na],1,140.9,0.065,5.00E-04,140.9,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,3,7
d7-Cholesterol,C27H39OD7,83199-47-7,CAS_RN:83199-47-7,HVYWMOMLDIMFJA-KOYUMYJKSA-N,HVYWMOMLDIMFJA-KOYUMYJKSA-N,118797458,[2H]C([2H])([2H])C([2H])(CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C([2H])([2H])[2H],376.3944,[M+H-H2O],1,205.6,0.041,2.00E-04,205.6,1,Organic compounds,Lipids and lipid-like molecules,Steroids and steroid derivatives,Cholestane steroids,3,0
d7-Cholesterol,C27H39OD7,83199-47-7,CAS_RN:83199-47-7,HVYWMOMLDIMFJA-KOYUMYJKSA-N,HVYWMOMLDIMFJA-KOYUMYJKSA-N,118797458,[2H]C([2H])([2H])C([2H])(CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C([2H])([2H])[2H],416.3864,[M+Na],1,239.2,0.165,7.00E-04,239.2,1,Organic compounds,Lipids and lipid-like molecules,Steroids and steroid derivatives,Cholestane steroids,3,0
Daidzein,C15H10O4,486-66-8,CAS_RN:486-66-8,ZQSIJRDFPHDXIC-UHFFFAOYSA-N,ZQSIJRDFPHDXIC-UHFFFAOYSA-N,5281708,C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O,253.0501,[M-H],-1,161.8,0.415,0.0026,161.8,1,Organic compounds,Phenylpropanoids and polyketides,Isoflavonoids,Isoflav-2-enes,3,7
Daidzein,C15H10O4,486-66-8,CAS_RN:486-66-8,ZQSIJRDFPHDXIC-UHFFFAOYSA-N,ZQSIJRDFPHDXIC-UHFFFAOYSA-N,5281708,C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O,255.0657,[M+H],1,156.2,0.464,0.003,156.2,1,Organic compounds,Phenylpropanoids and polyketides,Isoflavonoids,Isoflav-2-enes,3,7
Daidzein,C15H10O4,486-66-8,CAS_RN:486-66-8,ZQSIJRDFPHDXIC-UHFFFAOYSA-N,ZQSIJRDFPHDXIC-UHFFFAOYSA-N,5281708,C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O,277.0477,[M+Na],1,172,0.591,0.0034,172,1,Organic compounds,Phenylpropanoids and polyketides,Isoflavonoids,Isoflav-2-enes,3,7
Daptomycin,C72H101N17O26,103060-53-3,CAS_RN:103060-53-3,DOAKLVKFURWEDJ-OFNKPWESSA-N,DOAKLVKFURWEDJ-OFNKPWESSA-N,16129629,CCCCCCCCCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)NC3C(OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC3=O)CCCN)CC(=O)O)C)CC(=O)O)CO)C(C)CC(=O)O)CC(=O)C4=CC=CC=C4N)C,801.857,[M+2H-H2O],2,416.8,0.075,2.00E-04,208.4,1,Organic compounds,Organic acids and derivatives,Peptidomimetics,Depsipeptides,3,1
Daptomycin,C72H101N17O26,103060-53-3,CAS_RN:103060-53-3,DOAKLVKFURWEDJ-OFNKPWESSA-N,DOAKLVKFURWEDJ-OFNKPWESSA-N,16129629,CCCCCCCCCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)NC3C(OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC3=O)CCCN)CC(=O)O)C)CC(=O)O)CO)C(C)CC(=O)O)CC(=O)C4=CC=CC=C4N)C,810.8631,[M+2H],2,408.6,0.448,0.0011,204.3,1,Organic compounds,Organic acids and derivatives,Peptidomimetics,Depsipeptides,3,1
Daptomycin,C72H101N17O26,103060-53-3,CAS_RN:103060-53-3,DOAKLVKFURWEDJ-OFNKPWESSA-N,DOAKLVKFURWEDJ-OFNKPWESSA-N,16129629,CCCCCCCCCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)NC3C(OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC3=O)CCCN)CC(=O)O)C)CC(=O)O)CO)C(C)CC(=O)O)CC(=O)C4=CC=CC=C4N)C,553.5599,[M+2H+K],3,471.2,0.124,3.00E-04,157.1,1,Organic compounds,Organic acids and derivatives,Peptidomimetics,Depsipeptides,3,1
Daptomycin,C72H101N17O26,103060-53-3,CAS_RN:103060-53-3,DOAKLVKFURWEDJ-OFNKPWESSA-N,DOAKLVKFURWEDJ-OFNKPWESSA-N,16129629,CCCCCCCCCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)NC3C(OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC3=O)CCCN)CC(=O)O)C)CC(=O)O)CO)C(C)CC(=O)O)CC(=O)C4=CC=CC=C4N)C,832.8439,[M+2Na],2,417.6,1.37,0.0033,208.8,1,Organic compounds,Organic acids and derivatives,Peptidomimetics,Depsipeptides,3,1
Daptomycin,C72H101N17O26,103060-53-3,CAS_RN:103060-53-3,DOAKLVKFURWEDJ-OFNKPWESSA-N,DOAKLVKFURWEDJ-OFNKPWESSA-N,16129629,CCCCCCCCCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)NC3C(OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC3=O)CCCN)CC(=O)O)C)CC(=O)O)CO)C(C)CC(=O)O)CC(=O)C4=CC=CC=C4N)C,1602.7041,[M+H-H2O],1,385.2,0.805,0.0021,385.2,1,Organic compounds,Organic acids and derivatives,Peptidomimetics,Depsipeptides,3,1
Daptomycin,C72H101N17O26,103060-53-3,CAS_RN:103060-53-3,DOAKLVKFURWEDJ-OFNKPWESSA-N,DOAKLVKFURWEDJ-OFNKPWESSA-N,16129629,CCCCCCCCCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)NC3C(OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC3=O)CCCN)CC(=O)O)C)CC(=O)O)CO)C(C)CC(=O)O)CC(=O)C4=CC=CC=C4N)C,1620.7158,[M+H],1,379.3,0.246,6.00E-04,379.3,1,Organic compounds,Organic acids and derivatives,Peptidomimetics,Depsipeptides,3,1
Daptomycin,C72H101N17O26,103060-53-3,CAS_RN:103060-53-3,DOAKLVKFURWEDJ-OFNKPWESSA-N,DOAKLVKFURWEDJ-OFNKPWESSA-N,16129629,CCCCCCCCCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)NC3C(OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC3=O)CCCN)CC(=O)O)C)CC(=O)O)CO)C(C)CC(=O)O)CC(=O)C4=CC=CC=C4N)C,829.8357,[M+H+K],2,424.7,0.417,0.001,212.4,1,Organic compounds,Organic acids and derivatives,Peptidomimetics,Depsipeptides,3,1
Daptomycin,C72H101N17O26,103060-53-3,CAS_RN:103060-53-3,DOAKLVKFURWEDJ-OFNKPWESSA-N,DOAKLVKFURWEDJ-OFNKPWESSA-N,16129629,CCCCCCCCCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)NC3C(OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC3=O)CCCN)CC(=O)O)C)CC(=O)O)CO)C(C)CC(=O)O)CC(=O)C4=CC=CC=C4N)C,821.8535,[M+H+Na],2,409.4,1.835,0.0045,204.7,1,Organic compounds,Organic acids and derivatives,Peptidomimetics,Depsipeptides,3,1
Daptomycin,C72H101N17O26,103060-53-3,CAS_RN:103060-53-3,DOAKLVKFURWEDJ-OFNKPWESSA-N,DOAKLVKFURWEDJ-OFNKPWESSA-N,16129629,CCCCCCCCCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)NC3C(OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC3=O)CCCN)CC(=O)O)C)CC(=O)O)CO)C(C)CC(=O)O)CC(=O)C4=CC=CC=C4N)C,821.8517,[M+H+Na],2,430,0.375,9.00E-04,215,2,Organic compounds,Organic acids and derivatives,Peptidomimetics,Depsipeptides,3,1
Daptomycin,C72H101N17O26,103060-53-3,CAS_RN:103060-53-3,DOAKLVKFURWEDJ-OFNKPWESSA-N,DOAKLVKFURWEDJ-OFNKPWESSA-N,16129629,CCCCCCCCCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)NC3C(OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC3=O)CCCN)CC(=O)O)C)CC(=O)O)CO)C(C)CC(=O)O)CC(=O)C4=CC=CC=C4N)C,1658.6653,[M+K],1,391.6,1.262,0.0032,391.6,1,Organic compounds,Organic acids and derivatives,Peptidomimetics,Depsipeptides,3,1
Daptomycin,C72H101N17O26,103060-53-3,CAS_RN:103060-53-3,DOAKLVKFURWEDJ-OFNKPWESSA-N,DOAKLVKFURWEDJ-OFNKPWESSA-N,16129629,CCCCCCCCCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)NC3C(OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC3=O)CCCN)CC(=O)O)C)CC(=O)O)CO)C(C)CC(=O)O)CC(=O)C4=CC=CC=C4N)C,1642.6965,[M+Na],1,389.6,1.456,0.0037,389.6,1,Organic compounds,Organic acids and derivatives,Peptidomimetics,Depsipeptides,3,1
Decabromodiphenyl Ether,C12Br10O,109945-70-2,CAS_RN:109945-70-2,WHHGLZMJPXIBIX-UHFFFAOYSA-N,WHHGLZMJPXIBIX-UHFFFAOYSA-N,14410,C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br,886.2549,[M-Br+O],-1,204.5,0.415,0.002,204.5,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Diphenylethers,3,7
Decachlorobiphenyl,C12Cl10,2051-24-3,CAS_RN:2051-24-3,ONXPZLFXDMAPRO-UHFFFAOYSA-N,ONXPZLFXDMAPRO-UHFFFAOYSA-N,16318,C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl,474.7061,[M-Cl+O],-1,185.2,1.074,0.0058,185.2,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Biphenyls and derivatives,3,7
Dehydro-L-(+)-ascorbic Acid Monomer,C6H6O6,490-83-5,CAS_RN:490-83-5,SBJKKFFYIZUCET-JLAZNSOCSA-N,SBJKKFFYIZUCET-JLAZNSOCSA-N,440667,C([C@@H]([C@@H]1C(=O)C(=O)C(=O)O1)O)O,173.0085,[M-H],-1,128.2,0.839,0.0065,128.2,1,Organic compounds,Organoheterocyclic compounds,Lactones,Gamma butyrolactones,4,8
Delphinidin,C15H11O7,13270-61-6,CAS_RN:13270-61-6,JKHRCGUTYDNCLE-UHFFFAOYSA-O,JKHRCGUTYDNCLE-UHFFFAOYSA-O,128853,C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O,303.0505,[M*],1,170.3,0.503,0.003,170.3,1,Organic compounds,Phenylpropanoids and polyketides,Flavonoids,Hydroxyflavonoids,3,7
Deoxyadenosine,C10H13N5O3,16373-93-6,CAS_RN:16373-93-6,OLXZPDWKRNYJJZ-RRKCRQDMSA-N,OLXZPDWKRNYJJZ-RRKCRQDMSA-N,13730,C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)CO)O,250.0944,[M-H],-1,155.4,0.189,0.0012,155.4,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleosides,Purine 2'-deoxyribonucleosides,4,8
Deoxyadenosine,C10H13N5O3,16373-93-6,CAS_RN:16373-93-6,OLXZPDWKRNYJJZ-RRKCRQDMSA-N,OLXZPDWKRNYJJZ-RRKCRQDMSA-N,13730,C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)CO)O,252.1096,[M+H],1,152.3,0,0,152.3,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleosides,Purine 2'-deoxyribonucleosides,4,8
Deoxyadenosine,C10H13N5O3,16373-93-6,CAS_RN:16373-93-6,OLXZPDWKRNYJJZ-RRKCRQDMSA-N,OLXZPDWKRNYJJZ-RRKCRQDMSA-N,13730,C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)CO)O,252.1096,[M+H],1,158.2,0.25,0.0016,158.2,2,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleosides,Purine 2'-deoxyribonucleosides,4,8
Deoxyadenosine,C10H13N5O3,16373-93-6,CAS_RN:16373-93-6,OLXZPDWKRNYJJZ-RRKCRQDMSA-N,OLXZPDWKRNYJJZ-RRKCRQDMSA-N,13730,C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)CO)O,274.0912,[M+Na],1,161.9,0.486,0.003,161.9,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleosides,Purine 2'-deoxyribonucleosides,4,8
Deoxyadenosine Triphosphate,C10H16N5O12P3,74299-50-6,CAS_RN:74299-50-6,JEKDCIBJADJZSK-OJSHLMAWSA-L,SUYVUBYJARFZHO-RRKCRQDMSA-N,15993,C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O,511.9722,[M-2H+Na],-1,185.7,0.424,0.0023,185.7,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Purine deoxyribonucleotides,4,8
Deoxyadenosine Triphosphate,C10H16N5O12P3,74299-50-6,CAS_RN:74299-50-6,JEKDCIBJADJZSK-OJSHLMAWSA-L,SUYVUBYJARFZHO-RRKCRQDMSA-N,15993,C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O,489.9938,[M-H],-1,186.4,0.332,0.0018,186.4,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Purine deoxyribonucleotides,4,8
Deoxyadenosine Triphosphate,C10H16N5O12P3,74299-50-6,CAS_RN:74299-50-6,JEKDCIBJADJZSK-OJSHLMAWSA-L,SUYVUBYJARFZHO-RRKCRQDMSA-N,15993,C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O,492.0092,[M+H],1,195,0.465,0.0024,195,2,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Purine deoxyribonucleotides,4,8
Deoxyadenosine Triphosphate,C10H16N5O12P3,74299-50-6,CAS_RN:74299-50-6,JEKDCIBJADJZSK-OJSHLMAWSA-L,SUYVUBYJARFZHO-RRKCRQDMSA-N,15993,C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O,513.9909,[M+Na],1,202,0.171,8.00E-04,202,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Purine deoxyribonucleotides,4,8
Deoxycarnitine,C7H15NO2,6249-56-5,CAS_RN:6249-56-5,GNRKTORAJTTYIW-UHFFFAOYSA-N,JHPNVNIEXXLNTR-UHFFFAOYSA-O,134,C[N+](C)(C)CCCC(=O)O,146.1173,[M+H],1,129.7,0.141,0.0011,129.7,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,4,8
Deoxycarnitine,C7H15NO2,407-64-7,CAS_RN:407-64-7,JHPNVNIEXXLNTR-UHFFFAOYSA-O,JHPNVNIEXXLNTR-UHFFFAOYSA-O,134,C[N+](C)(C)CCCC(=O)O,146.1181,[M+H],1,129.6,0.101,8.00E-04,129.6,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,3,7
Deoxycholate,C24H40O4,83-44-3,CAS_RN:83-44-3,KXGVEGMKQFWNSR-LLQZFEROSA-N,KXGVEGMKQFWNSR-LLQZFEROSA-N,222528,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,391.2844,[M-H],-1,202.1,0.322,0.0016,202.1,1,Organic compounds,Lipids and lipid-like molecules,Steroids and steroid derivatives,"Bile acids, alcohols and derivatives",8,8
Deoxycorticosterone Acetate,C23H32O4,56-47-3,CAS_RN:56-47-3,VPGRYOFKCNULNK-ACXQXYJUSA-N,VPGRYOFKCNULNK-ACXQXYJUSA-N,5952,CC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C,373.2357,[M+H],1,197.1,0.521,0.0026,197.1,1,Organic compounds,Lipids and lipid-like molecules,Steroids and steroid derivatives,Hydroxysteroids,4,8
Deoxycytidine,C9H13N3O4,951-77-9,CAS_RN:951-77-9,CKTSBUTUHBMZGZ-SHYZEUOFSA-N,CKTSBUTUHBMZGZ-SHYZEUOFSA-N,13711,C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO)O,226.0847,[M-H],-1,149.1,0.927,0.0062,149.1,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleosides,Pyrimidine 2'-deoxyribonucleosides,4,8
Deoxycytidine,C9H13N3O4,951-77-9,CAS_RN:951-77-9,CKTSBUTUHBMZGZ-SHYZEUOFSA-N,CKTSBUTUHBMZGZ-SHYZEUOFSA-N,13711,C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO)O,266.0527,[M+K],1,158.5,0.05,3.00E-04,158.5,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleosides,Pyrimidine 2'-deoxyribonucleosides,4,8
Deoxycytidine,C9H13N3O4,951-77-9,CAS_RN:951-77-9,CKTSBUTUHBMZGZ-SHYZEUOFSA-N,CKTSBUTUHBMZGZ-SHYZEUOFSA-N,13711,C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO)O,250.0771,[M+Na],1,156.1,1.207,0.0077,156.1,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleosides,Pyrimidine 2'-deoxyribonucleosides,7,"7, 8"
Deoxycytidine Diphosphate,C9H15N3O10P2,151151-32-5,CAS_RN:151151-32-5,SXMDNHAPEVRFNF-MILVPLDLSA-K,FTDHDKPUHBLBTL-SHYZEUOFSA-N,150855,C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)O)O,407.9984,[M-2H+Na],-1,176.5,0.294,0.0017,176.5,1,Organic compounds,Organic oxygen compounds,Organic oxoanionic compounds,Organic pyrophosphates,4,8
Deoxycytidine Diphosphate,C9H15N3O10P2,151151-32-5,CAS_RN:151151-32-5,SXMDNHAPEVRFNF-MILVPLDLSA-K,FTDHDKPUHBLBTL-SHYZEUOFSA-N,150855,C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)O)O,386.0153,[M-H],-1,174,0.275,0.0016,174,1,Organic compounds,Organic oxygen compounds,Organic oxoanionic compounds,Organic pyrophosphates,4,8
Deoxycytidine Diphosphate,C9H15N3O10P2,151151-32-5,CAS_RN:151151-32-5,SXMDNHAPEVRFNF-MILVPLDLSA-K,FTDHDKPUHBLBTL-SHYZEUOFSA-N,150855,C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)O)O,388.0306,[M+H],1,172.1,0.058,3.00E-04,172.1,1,Organic compounds,Organic oxygen compounds,Organic oxoanionic compounds,Organic pyrophosphates,4,8
Deoxycytidine Diphosphate,C9H15N3O10P2,151151-32-5,CAS_RN:151151-32-5,SXMDNHAPEVRFNF-MILVPLDLSA-K,FTDHDKPUHBLBTL-SHYZEUOFSA-N,150855,C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)O)O,410.0115,[M+Na],1,175.1,0.15,9.00E-04,175.1,1,Organic compounds,Organic oxygen compounds,Organic oxoanionic compounds,Organic pyrophosphates,4,8
Deoxyguanosine,C10H13N5O4,961-07-9,CAS_RN:961-07-9,YKBGVTZYEHREMT-KVQBGUIXSA-N,YKBGVTZYEHREMT-KVQBGUIXSA-N,135398592,C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)CO)O,266.0887,[M-H],-1,159.2,0.231,0.0015,159.2,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleosides,Purine 2'-deoxyribonucleosides,4,8
Deoxyguanosine,C10H13N5O4,961-07-9,CAS_RN:961-07-9,YKBGVTZYEHREMT-KVQBGUIXSA-N,YKBGVTZYEHREMT-KVQBGUIXSA-N,135398592,C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)CO)O,306.0588,[M+K],1,171.6,0.299,0.0017,171.6,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleosides,Purine 2'-deoxyribonucleosides,4,8
Deoxyguanosine,C10H13N5O4,961-07-9,CAS_RN:961-07-9,YKBGVTZYEHREMT-KVQBGUIXSA-N,YKBGVTZYEHREMT-KVQBGUIXSA-N,135398592,C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)CO)O,290.0861,[M+Na],1,171.8,0.287,0.0017,171.8,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleosides,Purine 2'-deoxyribonucleosides,4,8
Deoxyribose,C5H10O4,533-67-5,CAS_RN:533-67-5,ZVQAVWAHRUNNPG-LMVFSUKVSA-N,ZVQAVWAHRUNNPG-LMVFSUKVSA-N,441475,C1[C@@H]([C@@H](CO[C@@H]1O)O)O,157.0468,[M+Na],1,134.7,0.81,0.006,134.7,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
Deoxythymidine-diphosphate-D-Glucose,C16H26N2O16P2,148296-43-9,CAS_RN:148296-43-9,PPAHWQWZRRHSCD-QMMSDIQLSA-L,YSYKRGRSMLTJNL-URARBOGNSA-N,443210,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,585.0511,[M-2H+Na],-1,218.5,0.614,0.0028,218.5,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine nucleotide sugars,4,8
Deoxythymidine-diphosphate-D-Glucose,C16H26N2O16P2,148296-43-9,CAS_RN:148296-43-9,PPAHWQWZRRHSCD-QMMSDIQLSA-L,YSYKRGRSMLTJNL-URARBOGNSA-N,443210,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,563.0677,[M-H],-1,209.5,0.236,0.0011,209.5,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine nucleotide sugars,4,8
Deoxythymidine-diphosphate-D-Glucose,C16H26N2O16P2,148296-43-9,CAS_RN:148296-43-9,PPAHWQWZRRHSCD-QMMSDIQLSA-L,YSYKRGRSMLTJNL-URARBOGNSA-N,443210,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,587.0586,[M+Na],1,209.5,0.87,0.0042,209.5,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine nucleotide sugars,4,8
Deoxyuridine,C9H12N2O5,951-78-0,CAS_RN:951-78-0,MXHRCPNRJAMMIM-SHYZEUOFSA-N,MXHRCPNRJAMMIM-SHYZEUOFSA-N,13712,C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO)O,227.0671,[M-H],-1,150,1.126,0.0075,150,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleosides,Pyrimidine 2'-deoxyribonucleosides,7,"7, 8"
Deoxyuridine,C9H12N2O5,951-78-0,CAS_RN:951-78-0,MXHRCPNRJAMMIM-SHYZEUOFSA-N,MXHRCPNRJAMMIM-SHYZEUOFSA-N,13712,C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO)O,251.0625,[M+Na],1,157.3,1.165,0.0074,157.3,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleosides,Pyrimidine 2'-deoxyribonucleosides,7,"7, 8"
Deoxyuridine Monophosphate,C9H13N2O8P,42155-08-8,CAS_RN:42155-08-8,FXVXMLXAXVVONE-CDNBRZBRSA-L,JSRLJPSBLDHEIO-SHYZEUOFSA-N,65063,C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O,329.0154,[M-2H+Na],-1,162.1,0.299,0.0018,162.1,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine deoxyribonucleotides,4,8
Deoxyuridine Monophosphate,C9H13N2O8P,42155-08-8,CAS_RN:42155-08-8,FXVXMLXAXVVONE-CDNBRZBRSA-L,JSRLJPSBLDHEIO-SHYZEUOFSA-N,65063,C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O,329.0154,[M-2H+Na],-1,171.9,0.206,0.0012,171.9,2,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine deoxyribonucleotides,4,8
Deoxyuridine Monophosphate,C9H13N2O8P,42155-08-8,CAS_RN:42155-08-8,FXVXMLXAXVVONE-CDNBRZBRSA-L,JSRLJPSBLDHEIO-SHYZEUOFSA-N,65063,C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O,307.033,[M-H],-1,159.2,0.15,9.00E-04,159.2,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine deoxyribonucleotides,4,8
Deoxyuridine Monophosphate,C9H13N2O8P,42155-08-8,CAS_RN:42155-08-8,FXVXMLXAXVVONE-CDNBRZBRSA-L,JSRLJPSBLDHEIO-SHYZEUOFSA-N,65063,C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O,331.0292,[M+Na],1,168.1,0.141,8.00E-04,168.1,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine deoxyribonucleotides,4,8
Deoxyuridine Triphosphate,C9H15N2O14P3,102814-08-4,CAS_RN:102814-08-4,AHCYMLUZIRLXAA-SHYZEUOFSA-N,AHCYMLUZIRLXAA-SHYZEUOFSA-N,65070,C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O,488.947,[M-2H+Na],-1,188.9,0.171,9.00E-04,188.9,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine deoxyribonucleotides,4,8
Deoxyuridine Triphosphate,C9H15N2O14P3,102814-08-4,CAS_RN:102814-08-4,AHCYMLUZIRLXAA-SHYZEUOFSA-N,AHCYMLUZIRLXAA-SHYZEUOFSA-N,65070,C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O,466.9659,[M-H],-1,178.5,0.222,0.0012,178.5,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine deoxyribonucleotides,4,8
Deoxyuridine Triphosphate,C9H15N2O14P3,102814-08-4,CAS_RN:102814-08-4,AHCYMLUZIRLXAA-SHYZEUOFSA-N,AHCYMLUZIRLXAA-SHYZEUOFSA-N,65070,C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O,490.9617,[M+Na],1,185.1,0.451,0.0024,185.1,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine deoxyribonucleotides,4,8
"Dibenzo(a,h)pyrene",C24H14,189-64-0,CAS_RN:189-64-0,RXUSYFJGDZFVND-UHFFFAOYSA-N,RXUSYFJGDZFVND-UHFFFAOYSA-N,9108,C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC6=CC=CC=C56)C=C3,303.1174,[M+H],1,164.6,0.301,0.0018,164.6,1,Organic compounds,Benzenoids,Pyrenes,Benzopyrenes,3,7
Dicamba,C8H6Cl2O3,1918-00-9,CAS_RN:1918-00-9,IWEDIXLBFLAXBO-UHFFFAOYSA-N,IWEDIXLBFLAXBO-UHFFFAOYSA-N,3030,COC1=C(C=CC(=C1C(=O)O)Cl)Cl,242.9592,[M+Na],1,156.1,0.512,0.0033,156.1,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Benzoic acids and derivatives,3,7
Diethanolamine,C4H11NO2,111-42-2,CAS_RN:111-42-2,ZBCBWPMODOFKDW-UHFFFAOYSA-N,ZBCBWPMODOFKDW-UHFFFAOYSA-N,8113,C(CO)NCCO,106.0865,[M+H],1,122.2,0.8,0.0065,122.2,1,Organic compounds,Organic nitrogen compounds,Organonitrogen compounds,Amines,7,"7, 8"
Diethyl Pthalate,C12H14O4,84-66-2,CAS_RN:84-66-2,FLKPEMZONWLCSK-UHFFFAOYSA-N,FLKPEMZONWLCSK-UHFFFAOYSA-N,6781,CCOC(=O)C1=CC=CC=C1C(=O)OCC,245.079,[M+Na],1,164.2,0.402,0.0024,164.2,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Benzoic acids and derivatives,3,7
Dihomo-gamma-linolenic Acid,C20H34O2,1783-84-2,CAS_RN:1783-84-2,HOBAELRKJCKHQD-QNEBEIHSSA-N,HOBAELRKJCKHQD-QNEBEIHSSA-N,5280581,CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O,305.2486,[M-H],-1,182.6,0.464,0.0025,182.6,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,6,6
Dihydrobiopterin,C9H13N5O3,6779-87-9,CAS_RN:6779-87-9,FEMXZDUTFRTWPE-DZSWIPIPSA-N,FEMXZDUTFRTWPE-DZSWIPIPSA-N,135398687,C[C@@H]([C@@H](C1=NC2=C(NC1)N=C(NC2=O)N)O)O,236.0798,[M-H],-1,150.9,0.403,0.0027,150.9,1,Organic compounds,Organoheterocyclic compounds,Pteridines and derivatives,Pterins and derivatives,4,8
Dihydrobiopterin,C9H13N5O3,6779-87-9,CAS_RN:6779-87-9,FEMXZDUTFRTWPE-DZSWIPIPSA-N,FEMXZDUTFRTWPE-DZSWIPIPSA-N,135398687,C[C@@H]([C@@H](C1=NC2=C(NC1)N=C(NC2=O)N)O)O,238.0938,[M+H],1,154.2,0.668,0.0043,154.2,1,Organic compounds,Organoheterocyclic compounds,Pteridines and derivatives,Pterins and derivatives,4,8
Dihydrobiopterin,C9H13N5O3,6779-87-9,CAS_RN:6779-87-9,FEMXZDUTFRTWPE-DZSWIPIPSA-N,FEMXZDUTFRTWPE-DZSWIPIPSA-N,135398687,C[C@@H]([C@@H](C1=NC2=C(NC1)N=C(NC2=O)N)O)O,260.0759,[M+Na],1,157.6,0.862,0.0055,157.6,1,Organic compounds,Organoheterocyclic compounds,Pteridines and derivatives,Pterins and derivatives,4,8
Dihydrofolate,C19H21N7O6,207226-40-2,CAS_RN:207226-40-2,UOHHAQNWTOGSOL-LTCKWSDVSA-N,OZRNSSUDZOLUSN-LBPRGKRZSA-N,135398604,C1C(=NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O,462.1163,[M-2H+Na],-1,201.2,0.359,0.0018,201.2,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
Dihydrofolate,C19H21N7O6,207226-40-2,CAS_RN:207226-40-2,UOHHAQNWTOGSOL-LTCKWSDVSA-N,OZRNSSUDZOLUSN-LBPRGKRZSA-N,135398604,C1C(=NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O,440.137,[M-H],-1,192,0.129,7.00E-04,192,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
Dihydrofolate,C19H21N7O6,4033-27-6,CAS_RN:4033-27-6,OZRNSSUDZOLUSN-LBPRGKRZSA-N,OZRNSSUDZOLUSN-LBPRGKRZSA-N,135398604,C1C(=NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O,444.1631,[M+H],1,192.4,0.476,0.0025,192.4,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",3,7
Dihydroxyacetone Phosphate Dilithium Salt,C3H7O6P,102783-56-2,CAS_RN:102783-56-2,QWIKESRFRWLYIA-UHFFFAOYSA-L,GNGACRATGGDKBX-UHFFFAOYSA-N,668,C(C(=O)COP(=O)(O)O)O,192.9878,[M+Na],1,143.2,0.314,0.0022,143.2,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,3,7
Dipalmitoyl-Phosphoethanolamine,C37H74NO8P,5681-36-7,CAS_RN:5681-36-7,SLKDGVPOSSLUAI-UHFFFAOYSA-N,SLKDGVPOSSLUAI-UHFFFAOYSA-N,65109,CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC,690.5053,[M-H],-1,261.8,0.862,0.0033,261.8,1,Organic compounds,Lipids and lipid-like molecules,Glycerophospholipids,Glycerophosphoethanolamines,4,8
Dipalmitoylglycerol,C35H68O5,30334-71-5,CAS_RN:30334-71-5,JEJLGIQLPYYGEE-XIFFEERXSA-N,JEJLGIQLPYYGEE-XIFFEERXSA-N,644078,CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCC,607.4658,[M+K],1,255.1,0.264,0.001,255.1,1,Organic compounds,Lipids and lipid-like molecules,Glycerolipids,Diradylglycerols,4,8
Dipalmitoylglycerol,C35H68O5,30334-71-5,CAS_RN:30334-71-5,JEJLGIQLPYYGEE-XIFFEERXSA-N,JEJLGIQLPYYGEE-XIFFEERXSA-N,644078,CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCC,591.4938,[M+Na],1,252.2,0.087,3.00E-04,252.2,1,Organic compounds,Lipids and lipid-like molecules,Glycerolipids,Diradylglycerols,4,8
Diuron,C9H10Cl2N2O,330-54-1,CAS_RN:330-54-1,XMTQQYYKAHVGBJ-UHFFFAOYSA-N,XMTQQYYKAHVGBJ-UHFFFAOYSA-N,3120,CN(C)C(=O)NC1=CC(=C(C=C1)Cl)Cl,231.0092,[M-H],-1,149.4,0.417,0.0028,149.4,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,N-phenylureas,3,7
Diuron,C9H10Cl2N2O,330-54-1,CAS_RN:330-54-1,XMTQQYYKAHVGBJ-UHFFFAOYSA-N,XMTQQYYKAHVGBJ-UHFFFAOYSA-N,3120,CN(C)C(=O)NC1=CC(=C(C=C1)Cl)Cl,233.0248,[M+H],1,152.3,0.707,0.0046,152.3,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,N-phenylureas,3,7
Diuron,C9H10Cl2N2O,330-54-1,CAS_RN:330-54-1,XMTQQYYKAHVGBJ-UHFFFAOYSA-N,XMTQQYYKAHVGBJ-UHFFFAOYSA-N,3120,CN(C)C(=O)NC1=CC(=C(C=C1)Cl)Cl,255.0068,[M+Na],1,161.7,0.502,0.0031,161.7,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,N-phenylureas,3,7
DL-beta-Hydroxybutyric Acid Sodium Salt,C4H8O3,150-83-4,CAS_RN:150-83-4,NBPUSGBJDWCHKC-UHFFFAOYSA-M,WHBMMWSBFZVSSR-UHFFFAOYSA-N,441,CC(CC(=O)O)O,103.0395,[M-H],-1,137.1,0,0,137.1,1,Organic compounds,Organic acids and derivatives,Hydroxy acids and derivatives,Beta hydroxy acids and derivatives,3,7
DL-Cystathionine,C7H14N2O4S,535-34-2,CAS_RN:535-34-2,ILRYLPWNYFXEMH-UHFFFAOYSA-N,ILRYLPWNYFXEMH-UHFFFAOYSA-N,834,C(CSCC(C(=O)O)N)C(C(=O)O)N,221.0596,[M-H],-1,143.9,0.153,0.0011,143.9,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",3,7
DL-Kynurenine,C10H12N2O3,343-65-7,CAS_RN:343-65-7,YGPSJZOEDVAXAB-UHFFFAOYSA-N,YGPSJZOEDVAXAB-UHFFFAOYSA-N,846,C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N,209.0913,[M+H],1,149.6,0.506,0.0034,149.6,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbonyl compounds,7,"7, 8"
DL-Kynurenine,C10H12N2O3,343-65-7,CAS_RN:343-65-7,YGPSJZOEDVAXAB-UHFFFAOYSA-N,YGPSJZOEDVAXAB-UHFFFAOYSA-N,846,C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N,231.0737,[M+Na],1,152.7,0.35,0.0023,152.7,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbonyl compounds,4,8
DL-Leucine,C6H13NO2,328-39-2,CAS_RN:328-39-2,ROHFNLRQFUQHCH-UHFFFAOYSA-N,ROHFNLRQFUQHCH-UHFFFAOYSA-N,857,CC(C)CC(C(=O)O)N,130.0874,[M-H],-1,134.8,0.096,7.00E-04,134.8,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
DL-Leucine,C6H13NO2,328-39-2,CAS_RN:328-39-2,ROHFNLRQFUQHCH-UHFFFAOYSA-N,ROHFNLRQFUQHCH-UHFFFAOYSA-N,857,CC(C)CC(C(=O)O)N,132.101,[M+H],1,131.1,1.023,0.0078,131.1,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
DL-Pipecolate,C6H11NO2,535-75-1,CAS_RN:535-75-1,HXEACLLIILLPRG-UHFFFAOYSA-N,HXEACLLIILLPRG-UHFFFAOYSA-N,849,C1CCNC(C1)C(=O)O,128.0717,[M-H],-1,129.3,0.796,0.0062,129.3,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
DL-Pipecolate,C6H11NO2,535-75-1,CAS_RN:535-75-1,HXEACLLIILLPRG-UHFFFAOYSA-N,HXEACLLIILLPRG-UHFFFAOYSA-N,849,C1CCNC(C1)C(=O)O,130.0865,[M+H],1,127.4,0.64,0.005,127.4,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
DL-Pipecolate,C6H11NO2,535-75-1,CAS_RN:535-75-1,HXEACLLIILLPRG-UHFFFAOYSA-N,HXEACLLIILLPRG-UHFFFAOYSA-N,849,C1CCNC(C1)C(=O)O,152.0671,[M+Na],1,139,0.796,0.0057,139,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
Docosahexaenoic Acid,C22H32O2,6217-54-5,CAS_RN:6217-54-5,MBMBGCFOFBJSGT-KUBAVDMBSA-N,MBMBGCFOFBJSGT-KUBAVDMBSA-N,445580,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O,327.2317,[M-H],-1,190.5,0.609,0.0032,190.5,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,3,7
Docosahexaenoic Acid,C22H32O2,6217-54-5,CAS_RN:6217-54-5,MBMBGCFOFBJSGT-KUBAVDMBSA-N,MBMBGCFOFBJSGT-KUBAVDMBSA-N,445580,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O,329.2474,[M+H],1,183.5,0.803,0.0044,183.5,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,3,7
Docosahexaenoic Acid,C22H32O2,6217-54-5,CAS_RN:6217-54-5,MBMBGCFOFBJSGT-KUBAVDMBSA-N,MBMBGCFOFBJSGT-KUBAVDMBSA-N,445580,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O,351.2293,[M+Na],1,183.9,0.202,0.0011,183.9,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,3,7
Dopamine,C8H11NO2,62-31-7,CAS_RN:62-31-7,VYFYYTLLBUKUHU-UHFFFAOYSA-N,VYFYYTLLBUKUHU-UHFFFAOYSA-N,681,C1=CC(=C(C=C1CCN)O)O,152.0713,[M-H],-1,133.3,1.593,0.012,133.3,1,Organic compounds,Benzenoids,Phenols,Benzenediols,7,"7, 8"
Dopamine,C8H11NO2,62-31-7,CAS_RN:62-31-7,VYFYYTLLBUKUHU-UHFFFAOYSA-N,VYFYYTLLBUKUHU-UHFFFAOYSA-N,681,C1=CC(=C(C=C1CCN)O)O,154.085,[M+H],1,134.9,9.778,0.0725,134.9,1,Organic compounds,Benzenoids,Phenols,Benzenediols,7,"7, 8"
Eicosadienoic Acid (20:2),C20H36O2,2091-39-6,CAS_RN:2091-39-6,XSXIVVZCUAHUJO-HZJYTTRNSA-N,XSXIVVZCUAHUJO-HZJYTTRNSA-N,6439848,CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)O,307.2637,[M-H],-1,181.8,0.174,0.001,181.8,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,3,7
Eicosadienoic Acid (20:2),C20H36O2,2091-39-6,CAS_RN:2091-39-6,XSXIVVZCUAHUJO-HZJYTTRNSA-N,XSXIVVZCUAHUJO-HZJYTTRNSA-N,6439848,CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)O,307.2643,[M-H],-1,183.1,0.369,0.002,183.1,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,4,6
Eicosadienoic Acid (20:2),C20H36O2,2091-39-6,CAS_RN:2091-39-6,XSXIVVZCUAHUJO-HZJYTTRNSA-N,XSXIVVZCUAHUJO-HZJYTTRNSA-N,6439848,CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)O,331.2613,[M+Na],1,182.9,0.564,0.0031,182.9,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,3,7
Eicosanoic Acid (20:0),C20H40O2,506-30-9,CAS_RN:506-30-9,VKOBVWXKNCXXDE-UHFFFAOYSA-N,VKOBVWXKNCXXDE-UHFFFAOYSA-N,10467,CCCCCCCCCCCCCCCCCCCC(=O)O,311.2953,[M-H],-1,185,0.299,0.0016,185,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,4,8
Eicosanoic Acid (20:0),C20H340O2,506-30-9,CAS_RN:506-30-9,VKOBVWXKNCXXDE-UHFFFAOYSA-N,VKOBVWXKNCXXDE-UHFFFAOYSA-N,10467,CCCCCCCCCCCCCCCCCCCC(=O)O,311.2956,[M-H],-1,185.9,0.401,0.0022,185.9,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,5,6
Elaidate,C18H34O2,112-79-8,CAS_RN:112-79-8,ZQPPMHVWECSIRJ-MDZDMXLPSA-N,ZQPPMHVWECSIRJ-MDZDMXLPSA-N,637517,CCCCCCCC/C=C/CCCCCCCC(=O)O,281.2485,[M-H],-1,175.9,0.133,8.00E-04,175.9,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,4,8
Emodin,C15H10O5,518-82-1,CAS_RN:518-82-1,RHMXXJGYXNZAPX-UHFFFAOYSA-N,RHMXXJGYXNZAPX-UHFFFAOYSA-N,3220,CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O,269.045,[M-H],-1,156.4,0.209,0.0013,156.4,1,Organic compounds,Benzenoids,Anthracenes,Anthraquinones,3,7
Emodin,C15H10O5,518-82-1,CAS_RN:518-82-1,RHMXXJGYXNZAPX-UHFFFAOYSA-N,RHMXXJGYXNZAPX-UHFFFAOYSA-N,3220,CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O,271.0606,[M+H],1,160.3,0.464,0.0029,160.3,1,Organic compounds,Benzenoids,Anthracenes,Anthraquinones,3,7
Epinephrine,C9H13NO3,51-43-4,CAS_RN:51-43-4,UCTWMZQNUQWSLP-VIFPVBQESA-N,UCTWMZQNUQWSLP-VIFPVBQESA-N,5816,CNC[C@@H](C1=CC(=C(C=C1)O)O)O,182.0831,[M-H],-1,140.3,0.337,0.0024,140.3,1,Organic compounds,Benzenoids,Phenols,Benzenediols,4,8
Eriodictyol,C15H12O6,552-58-9,CAS_RN:552-58-9,SBHXYTNGIZCORC-ZDUSSCGKSA-N,SBHXYTNGIZCORC-ZDUSSCGKSA-N,440735,C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O,289.0712,[M+H],1,169.4,0.537,0.0032,169.4,1,Organic compounds,Phenylpropanoids and polyketides,Flavonoids,Flavans,3,7
Eriodictyol,C15H12O6,552-58-9,CAS_RN:552-58-9,SBHXYTNGIZCORC-ZDUSSCGKSA-N,SBHXYTNGIZCORC-ZDUSSCGKSA-N,440735,C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O,311.0532,[M+Na],1,181,0.512,0.0028,181,1,Organic compounds,Phenylpropanoids and polyketides,Flavonoids,Flavans,3,7
Erythritol,C4H10O4,149-32-6,CAS_RN:149-32-6,UNXHWFMMPAWVPI-ZXZARUISSA-N,UNXHWFMMPAWVPI-ZXZARUISSA-N,222285,C([C@H]([C@H](CO)O)O)O,145.0463,[M+Na],1,130,0.129,0.001,130,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
Ethyl-3-indoleacetate,C12H13NO2,778-82-5,CAS_RN:778-82-5,HUDBDWIQSIGUDI-UHFFFAOYSA-N,HUDBDWIQSIGUDI-UHFFFAOYSA-N,13067,CCOC(=O)CC1=CNC2=CC=CC=C21,202.0868,[M-H],-1,145.8,0.51,0.0035,145.8,1,Organic compounds,Organoheterocyclic compounds,Indoles and derivatives,Indolyl carboxylic acids and derivatives,4,8
Ethyl-3-indoleacetate,C12H13NO2,778-82-5,CAS_RN:778-82-5,HUDBDWIQSIGUDI-UHFFFAOYSA-N,HUDBDWIQSIGUDI-UHFFFAOYSA-N,13067,CCOC(=O)CC1=CNC2=CC=CC=C21,204.1012,[M+H],1,145.4,0.375,0.0026,145.4,1,Organic compounds,Organoheterocyclic compounds,Indoles and derivatives,Indolyl carboxylic acids and derivatives,4,8
Ethyl-3-indoleacetate,C12H13NO2,778-82-5,CAS_RN:778-82-5,HUDBDWIQSIGUDI-UHFFFAOYSA-N,HUDBDWIQSIGUDI-UHFFFAOYSA-N,13067,CCOC(=O)CC1=CNC2=CC=CC=C21,226.0847,[M+Na],1,153.9,0.729,0.0047,153.9,1,Organic compounds,Organoheterocyclic compounds,Indoles and derivatives,Indolyl carboxylic acids and derivatives,4,8
FA (17:0),C17H34O2,506-12-7,CAS_RN:506-12-7,KEMQGTRYUADPNZ-UHFFFAOYSA-N,KEMQGTRYUADPNZ-UHFFFAOYSA-N,10465,CCCCCCCCCCCCCCCCC(=O)O,269.2486,[M-H],-1,164.1,0.042,3.00E-04,164.1,1,Organic compounds,Lipids and lipid-like molecules,Fatty Acyls,Fatty acids and conjugates,3,0
FA (17:0),C17H34O2,506-12-7,CAS_RN:506-12-7,KEMQGTRYUADPNZ-UHFFFAOYSA-N,KEMQGTRYUADPNZ-UHFFFAOYSA-N,10465,CCCCCCCCCCCCCCCCC(=O)O,297.2843,[M+Cl],-1,171.9,0.083,5.00E-04,171.9,1,Organic compounds,Lipids and lipid-like molecules,Fatty Acyls,Fatty acids and conjugates,3,0
FA (17:0),C17H34O2,506-12-7,CAS_RN:506-12-7,KEMQGTRYUADPNZ-UHFFFAOYSA-N,KEMQGTRYUADPNZ-UHFFFAOYSA-N,10465,CCCCCCCCCCCCCCCCC(=O)O,271.2625,[M+H],1,189.6,0.193,0.001,189.6,1,Organic compounds,Lipids and lipid-like molecules,Fatty Acyls,Fatty acids and conjugates,3,0
FA (19:0),C19H38O2,646-30-0,CAS_RN:646-30-0,ISYWECDDZWTKFF-UHFFFAOYSA-N,ISYWECDDZWTKFF-UHFFFAOYSA-N,12591,CCCCCCCCCCCCCCCCCCC(=O)O,299.2936,[M+H],1,196.5,0.151,8.00E-04,196.5,1,Organic compounds,Lipids and lipid-like molecules,Fatty Acyls,Fatty acids and conjugates,3,0
Ferulate,C10H10O4,1135-24-6,CAS_RN:1135-24-6,KSEBMYQBYZTDHS-HWKANZROSA-N,KSEBMYQBYZTDHS-HWKANZROSA-N,445858,COC1=C(C=CC(=C1)/C=C/C(=O)O)O,193.0524,[M-H],-1,140.1,0.507,0.0036,140.1,1,Organic compounds,Phenylpropanoids and polyketides,Cinnamic acids and derivatives,Hydroxycinnamic acids and derivatives,4,8
Flavin Adenine Dinucleotide,C27H33N9O15P2,84366-81-4,CAS_RN:84366-81-4,XLRHXNIVIZZOON-WFUPGROFSA-L,VWWQXMAJTJZDQX-UYBVJOGSSA-N,643975,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=C(N=CN=C65)N)O)O)O)O)O,806.1285,[M-2H+Na],-1,256.2,0.183,7.00E-04,256.2,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Flavin nucleotides,NA,4,8
Flavin Adenine Dinucleotide,C27H33N9O15P2,84366-81-4,CAS_RN:84366-81-4,XLRHXNIVIZZOON-WFUPGROFSA-L,VWWQXMAJTJZDQX-UYBVJOGSSA-N,643975,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=C(N=CN=C65)N)O)O)O)O)O,784.1493,[M-H],-1,238.5,0.45,0.0019,238.5,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Flavin nucleotides,NA,4,8
Flavin Adenine Dinucleotide,C27H33N9O15P2,84366-81-4,CAS_RN:84366-81-4,XLRHXNIVIZZOON-WFUPGROFSA-L,VWWQXMAJTJZDQX-UYBVJOGSSA-N,643975,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=C(N=CN=C65)N)O)O)O)O)O,392.2711,[M+2H],2,239.4,2.173,0.0091,119.7,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Flavin nucleotides,NA,3,7
Flavin Adenine Dinucleotide,C27H33N9O15P2,84366-81-4,CAS_RN:84366-81-4,XLRHXNIVIZZOON-WFUPGROFSA-L,VWWQXMAJTJZDQX-UYBVJOGSSA-N,643975,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=C(N=CN=C65)N)O)O)O)O)O,786.1609,[M+H],1,249.2,0.387,0.0016,249.2,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Flavin nucleotides,NA,4,8
Flavin Adenine Dinucleotide,C27H33N9O15P2,84366-81-4,CAS_RN:84366-81-4,XLRHXNIVIZZOON-WFUPGROFSA-L,VWWQXMAJTJZDQX-UYBVJOGSSA-N,643975,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=C(N=CN=C65)N)O)O)O)O)O,808.1427,[M+Na],1,250.5,0.419,0.0017,250.5,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Flavin nucleotides,NA,4,8
Fludioxonil,C12H6F2N2O2,131341-86-1,CAS_RN:131341-86-1,MUJOIMFVNIBMKC-UHFFFAOYSA-N,MUJOIMFVNIBMKC-UHFFFAOYSA-N,86398,C1=CC(=C2C(=C1)OC(O2)(F)F)C3=CNC=C3C#N,247.0319,[M-H],-1,147.8,0.173,0.0012,147.8,1,Organic compounds,Organoheterocyclic compounds,Benzodioxoles,NA,3,7
Fludioxonil,C12H6F2N2O2,131341-86-1,CAS_RN:131341-86-1,MUJOIMFVNIBMKC-UHFFFAOYSA-N,MUJOIMFVNIBMKC-UHFFFAOYSA-N,86398,C1=CC(=C2C(=C1)OC(O2)(F)F)C3=CNC=C3C#N,271.0295,[M+Na],1,164.6,0.399,0.0024,164.6,1,Organic compounds,Organoheterocyclic compounds,Benzodioxoles,NA,3,7
Fluometuron,C10H11F3N2O,2164-17-2,CAS_RN:2164-17-2,RZILCCPWPBTYDO-UHFFFAOYSA-N,RZILCCPWPBTYDO-UHFFFAOYSA-N,16562,CN(C)C(=O)NC1=CC=CC(=C1)C(F)(F)F,231.0745,[M-H],-1,147.8,0.058,4.00E-04,147.8,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,N-phenylureas,3,7
Fluometuron,C10H11F3N2O,2164-17-2,CAS_RN:2164-17-2,RZILCCPWPBTYDO-UHFFFAOYSA-N,RZILCCPWPBTYDO-UHFFFAOYSA-N,16562,CN(C)C(=O)NC1=CC=CC(=C1)C(F)(F)F,233.0902,[M+H],1,151.2,0.679,0.0045,151.2,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,N-phenylureas,3,7
Fluometuron,C10H11F3N2O,2164-17-2,CAS_RN:2164-17-2,RZILCCPWPBTYDO-UHFFFAOYSA-N,RZILCCPWPBTYDO-UHFFFAOYSA-N,16562,CN(C)C(=O)NC1=CC=CC(=C1)C(F)(F)F,255.0721,[M+Na],1,160.2,1.136,0.0071,160.2,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,N-phenylureas,3,7
Fluoranthene,C16H10,206-44-0,CAS_RN:206-44-0,GVEPBJHOBDJJJI-UHFFFAOYSA-N,GVEPBJHOBDJJJI-UHFFFAOYSA-N,9154,C1=CC=C2C(=C1)C3=CC=CC4=C3C2=CC=C4,202.0783,[M*],1,136.7,0.297,0.0022,136.7,1,Organic compounds,Benzenoids,Naphthalenes,NA,3,7
Fluoranthene,C16H10,206-44-0,CAS_RN:206-44-0,GVEPBJHOBDJJJI-UHFFFAOYSA-N,GVEPBJHOBDJJJI-UHFFFAOYSA-N,9154,C1=CC=C2C(=C1)C3=CC=CC4=C3C2=CC=C4,203.0861,[M+H],1,137.2,0.38,0.0028,137.2,1,Organic compounds,Benzenoids,Naphthalenes,NA,3,7
Fluorene,C13H10,86-73-7,CAS_RN:86-73-7,NIHNNTQXNPWCJQ-UHFFFAOYSA-N,NIHNNTQXNPWCJQ-UHFFFAOYSA-N,6853,C1C2=CC=CC=C2C3=CC=CC=C31,166.0782,[M*],1,130.1,0.542,0.0042,130.1,1,Organic compounds,Benzenoids,Fluorenes,NA,3,7
Folate,C19H19N7O6,59-30-3,CAS_RN:59-30-3,OVBPIULPVIDEAO-LBPRGKRZSA-N,OVBPIULPVIDEAO-LBPRGKRZSA-N,6037,C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)N=C(N3)N,462.115,[M-2H+Na],-1,201.3,0.183,9.00E-04,201.3,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
Folate,C19H19N7O6,59-30-3,CAS_RN:59-30-3,OVBPIULPVIDEAO-LBPRGKRZSA-N,OVBPIULPVIDEAO-LBPRGKRZSA-N,6037,C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)N=C(N3)N,440.1335,[M-H],-1,192.1,0.173,9.00E-04,192.1,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
Folate,C19H19N7O6,59-30-3,CAS_RN:59-30-3,OVBPIULPVIDEAO-LBPRGKRZSA-N,OVBPIULPVIDEAO-LBPRGKRZSA-N,6037,C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)N=C(N3)N,442.1447,[M+H],1,195.8,0.925,0.0047,195.8,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
Folate,C19H19N7O6,59-30-3,CAS_RN:59-30-3,OVBPIULPVIDEAO-LBPRGKRZSA-N,OVBPIULPVIDEAO-LBPRGKRZSA-N,6037,C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)N=C(N3)N,464.1262,[M+Na],1,205.5,0.377,0.0018,205.5,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
Formononetin,C16H12O4,485-72-3,CAS_RN:485-72-3,HKQYGTCOTHHOMP-UHFFFAOYSA-N,HKQYGTCOTHHOMP-UHFFFAOYSA-N,5280378,COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O,267.0657,[M-H],-1,168.5,0.834,0.005,168.5,1,Organic compounds,Phenylpropanoids and polyketides,Isoflavonoids,O-methylated isoflavonoids,3,7
Formononetin,C16H12O4,485-72-3,CAS_RN:485-72-3,HKQYGTCOTHHOMP-UHFFFAOYSA-N,HKQYGTCOTHHOMP-UHFFFAOYSA-N,5280378,COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O,291.0633,[M+Na],1,175,0.424,0.0024,175,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,N-phenylureas,3,7
Fructose,C6H12O6,57-48-7,CAS_RN:57-48-7,BJHIKXHVCXFQLS-UYFOZJQFSA-N,BJHIKXHVCXFQLS-UYFOZJQFSA-N,5984,C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O,203.0529,[M+Na],1,141.7,0.41,0.0029,141.7,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
Fructose Bisphosphate,C6H14O12P2,488-69-7,CAS_RN:488-69-7,RNBGYGVWRKECFJ-ARQDHWQXSA-N,RNBGYGVWRKECFJ-ARQDHWQXSA-N,10267,C([C@@H]1[C@H]([C@@H]([C@](O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O,360.9747,[M-2H+Na],-1,197.1,1.168,0.0059,197.1,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
Fructose-1-phosphate,C6H13O9P,15978-08-2,CAS_RN:15978-08-2,RHKKZBWRNHGJEZ-VRPWFDPXSA-N,RHKKZBWRNHGJEZ-VRPWFDPXSA-N,439394,C([C@@H]1[C@H]([C@@H](C(O1)(COP(=O)(O)O)O)O)O)O,259.0219,[M-H],-1,146.3,0.869,0.0059,146.3,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,3,7
Fructose-1-phosphate,C6H13O9P,15978-08-2,CAS_RN:15978-08-2,RHKKZBWRNHGJEZ-VRPWFDPXSA-N,RHKKZBWRNHGJEZ-VRPWFDPXSA-N,439394,C([C@@H]1[C@H]([C@@H](C(O1)(COP(=O)(O)O)O)O)O)O,283.0195,[M+Na],1,158.2,0.436,0.0028,158.2,1,Organic compounds,Phenylpropanoids and polyketides,Isoflavonoids,O-methylated isoflavonoids,3,7
Fructose-6-phosphate,C6H13O9P,26177-86-6,CAS_RN:26177-86-6,WJTRLMLMSLDAPQ-CCXTYWFUSA-L,GSXOAOHZAIYLCY-HSUXUTPPSA-N,69507,C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O,281.0038,[M-2H+Na],-1,154.8,0.299,0.0019,154.8,1,NA,NA,NA,NA,4,8
Fructose-6-phosphate,C6H13O9P,26177-86-6,CAS_RN:26177-86-6,WJTRLMLMSLDAPQ-CCXTYWFUSA-L,GSXOAOHZAIYLCY-HSUXUTPPSA-N,69507,C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O,259.0226,[M-H],-1,144.3,0.206,0.0014,144.3,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,1,8
Fructose-6-phosphate,C6H13O9P,26177-86-6,CAS_RN:26177-86-6,WJTRLMLMSLDAPQ-CCXTYWFUSA-L,GSXOAOHZAIYLCY-HSUXUTPPSA-N,69507,C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O,283.0182,[M+Na],1,154.3,0.171,0.0011,154.3,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
Fucose,C6H12O5,2438-80-4,CAS_RN:2438-80-4,SHZGCJCMOBCMKK-DHVFOXMCSA-N,SHZGCJCMOBCMKK-DHVFOXMCSA-N,17106,C[C@H]1[C@H]([C@H]([C@@H](C(O1)O)O)O)O,187.0581,[M+Na],1,138.6,0.404,0.0029,138.6,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
Fullerene C70,C70,115383-22-7,CAS_RN:115383-22-7,ATLMFJTZZPOKLC-UHFFFAOYSA-N,ATLMFJTZZPOKLC-UHFFFAOYSA-N,16131935,C12=C3C4=C5C6=C7C8=C9C%10=C%11C%12=C%13C%10=C%10C8=C5C1=C%10C1=C%13C5=C8C1=C2C1=C3C2=C3C%10=C%13C%14=C3C1=C8C1=C3C5=C%12C5=C8C%11=C%11C9=C7C7=C9C6=C4C2=C2C%10=C4C(=C29)C2=C6C(=C8C8=C9C6=C4C%13=C9C(=C%141)C3=C85)C%11=C27,840,[M*],1,226.1,2.645,0.0117,226.1,1,Inorganic compounds,Polyhedralcarbon molecules,NA,NA,1,1
Fumaric Acid,C4H4O4,110-17-8,CAS_RN:110-17-8,VZCYOOQTPOCHFL-OWOJBTEDSA-N,VZCYOOQTPOCHFL-OWOJBTEDSA-N,444972,C(=C/C(=O)O)\C(=O)O,139.0007,[M+Na],1,132.8,0.4,0.003,132.8,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,Dicarboxylic acids and derivatives,3,"7, 8"
Galactarate,C6H10O8,526-99-8,CAS_RN:526-99-8,DSLZVSRJTYRBFB-DUHBMQHGSA-N,DSLZVSRJTYRBFB-DUHBMQHGSA-N,3037582,[C@@H]([C@@H]([C@H](C(=O)O)O)O)([C@@H](C(=O)O)O)O,231.0116,[M-2H+Na],-1,137.5,0.556,0.004,137.5,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
Galactarate,C6H10O8,526-99-8,CAS_RN:526-99-8,DSLZVSRJTYRBFB-DUHBMQHGSA-N,DSLZVSRJTYRBFB-DUHBMQHGSA-N,3037582,[C@@H]([C@@H]([C@H](C(=O)O)O)O)([C@@H](C(=O)O)O)O,209.0299,[M-H],-1,132.9,0.436,0.0033,132.9,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
Galactarate,C6H10O8,526-99-8,CAS_RN:526-99-8,DSLZVSRJTYRBFB-DUHBMQHGSA-N,DSLZVSRJTYRBFB-DUHBMQHGSA-N,3037582,[C@@H]([C@@H]([C@H](C(=O)O)O)O)([C@@H](C(=O)O)O)O,233.0247,[M+Na],1,146.9,0.15,0.001,146.9,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
Galactitol,C6H14O6,608-66-2,CAS_RN:608-66-2,FBPFZTCFMRRESA-GUCUJZIJSA-N,FBPFZTCFMRRESA-GUCUJZIJSA-N,11850,C([C@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O)O,181.0719,[M-H],-1,130.8,0.48,0.0037,130.8,2,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
Galactitol,C6H14O6,608-66-2,CAS_RN:608-66-2,FBPFZTCFMRRESA-GUCUJZIJSA-N,FBPFZTCFMRRESA-GUCUJZIJSA-N,11850,C([C@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O)O,205.0664,[M+Na],1,143.4,1.466,0.0102,143.4,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,7,"7, 8"
Galactose,C6H12O6,59-23-4,CAS_RN:59-23-4,WQZGKKKJIJFFOK-PHYPRBDBSA-N,WQZGKKKJIJFFOK-PHYPRBDBSA-N,439357,C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O,203.0528,[M+Na],1,142,0.26,0.0018,142,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
Galactose-1-phosphate,C6H13O9P,19046-60-7,CAS_RN:19046-60-7,KCIDZIIHRGYJAE-YGFYJFDDSA-L,HXXFSFRBOHSIMQ-FPRJBGLDSA-N,123912,C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O,259.024,[M-H],-1,148.2,0.096,6.00E-04,148.2,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
Galactose-1-phosphate,C6H13O9P,19046-60-7,CAS_RN:19046-60-7,KCIDZIIHRGYJAE-YGFYJFDDSA-L,HXXFSFRBOHSIMQ-FPRJBGLDSA-N,123912,C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O,298.9924,[M+K],1,158.3,0.606,0.0038,158.3,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
Galactose-1-phosphate,C6H13O9P,19046-60-7,CAS_RN:19046-60-7,KCIDZIIHRGYJAE-YGFYJFDDSA-L,HXXFSFRBOHSIMQ-FPRJBGLDSA-N,123912,C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O,283.0183,[M+Na],1,157.5,0.33,0.0021,157.5,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
Galacturonate,C6H10O7,91510-62-2,CAS_RN:91510-62-2,AEMOLEFTQBMNLQ-BKBMJHBISA-N,AEMOLEFTQBMNLQ-BKBMJHBISA-N,445929,[C@@H]1([C@H]([C@H](O[C@@H]([C@@H]1O)O)C(=O)O)O)O,193.0356,[M-H],-1,131.4,0.316,0.0024,131.4,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
Galacturonate,C6H10O7,91510-62-2,CAS_RN:91510-62-2,AEMOLEFTQBMNLQ-BKBMJHBISA-N,AEMOLEFTQBMNLQ-BKBMJHBISA-N,445929,[C@@H]1([C@H]([C@H](O[C@@H]([C@@H]1O)O)C(=O)O)O)O,217.0322,[M+Na],1,145.3,0.15,0.001,145.3,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
gamma-Linolenate,C18H30O2,506-26-3,CAS_RN:506-26-3,VZCCETWTMQHEPK-QNEBEIHSSA-N,VZCCETWTMQHEPK-QNEBEIHSSA-N,5280933,CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,277.2164,[M-H],-1,174.5,0.55,0.0032,174.5,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Lineolic acids and derivatives,4,8
"gamma,beta-Tocopherol",C28H48O2,54-28-4,CAS_RN:54-28-4,QUEDXNHFTDJVIY-DQCZWYHMSA-N,QUEDXNHFTDJVIY-DQCZWYHMSA-N,92729,CC1=C(C=C2CC[C@@](OC2=C1C)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O,415.3569,[M-H],-1,207.9,0.207,0.001,207.9,1,Organic compounds,Lipids and lipid-like molecules,Prenol lipids,Quinone and hydroquinone lipids,3,7
"gamma,beta-Tocopherol",C28H48O2,54-28-4,CAS_RN:54-28-4,QUEDXNHFTDJVIY-DQCZWYHMSA-N,QUEDXNHFTDJVIY-DQCZWYHMSA-N,92729,CC1=C(C=C2CC[C@@](OC2=C1C)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O,417.3726,[M+H],1,209.8,0.581,0.0028,209.8,1,Organic compounds,Lipids and lipid-like molecules,Prenol lipids,Quinone and hydroquinone lipids,3,7
Genistein,C15H10O5,446-72-0,CAS_RN:446-72-0,TZBJGXHYKVUXJN-UHFFFAOYSA-N,TZBJGXHYKVUXJN-UHFFFAOYSA-N,5280961,C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O,269.045,[M-H],-1,163.6,0.115,7.00E-04,163.6,1,Organic compounds,Phenylpropanoids and polyketides,Isoflavonoids,Isoflav-2-enes,3,7
Genistein,C15H10O5,446-72-0,CAS_RN:446-72-0,TZBJGXHYKVUXJN-UHFFFAOYSA-N,TZBJGXHYKVUXJN-UHFFFAOYSA-N,5280961,C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O,271.0606,[M+H],1,162.3,0.258,0.0016,162.3,1,Organic compounds,Phenylpropanoids and polyketides,Isoflavonoids,Isoflav-2-enes,3,7
Genistein,C15H10O5,446-72-0,CAS_RN:446-72-0,TZBJGXHYKVUXJN-UHFFFAOYSA-N,TZBJGXHYKVUXJN-UHFFFAOYSA-N,5280961,C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O,293.0426,[M+Na],1,176.5,0.074,4.00E-04,176.5,1,Organic compounds,Phenylpropanoids and polyketides,Isoflavonoids,Isoflav-2-enes,3,7
Geranyl Diphosphate,C10H20O7P2,763-10-0,CAS_RN:763-10-0,GVVPGTZRZFNKDS-JXMROGBWSA-N,GVVPGTZRZFNKDS-JXMROGBWSA-N,445995,CC(=CCC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)C,335.0431,[M-2H+Na],-1,173.8,0.038,2.00E-04,173.8,1,Organic compounds,Lipids and lipid-like molecules,Prenol lipids,Isoprenoid phosphates,4,8
Geranyl Diphosphate,C10H20O7P2,763-10-0,CAS_RN:763-10-0,GVVPGTZRZFNKDS-JXMROGBWSA-N,GVVPGTZRZFNKDS-JXMROGBWSA-N,445995,CC(=CCC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)C,313.0602,[M-H],-1,167.5,0.718,0.0043,167.5,1,Organic compounds,Lipids and lipid-like molecules,Prenol lipids,Isoprenoid phosphates,4,8
Glucosaminate,C6H13NO6,3646-68-2,CAS_RN:3646-68-2,UFYKDFXCZBTLOO-TXICZTDVSA-N,UFYKDFXCZBTLOO-TXICZTDVSA-N,73563,C([C@H]([C@H]([C@@H]([C@H](C(=O)O)N)O)O)O)O,194.0673,[M-H],-1,136.1,0.852,0.0063,136.1,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
Glucosaminate,C6H13NO6,3646-68-2,CAS_RN:3646-68-2,UFYKDFXCZBTLOO-TXICZTDVSA-N,UFYKDFXCZBTLOO-TXICZTDVSA-N,73563,C([C@H]([C@H]([C@@H]([C@H](C(=O)O)N)O)O)O)O,196.0826,[M+H],1,141.8,0.082,6.00E-04,141.8,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
Glucosaminate,C6H13NO6,3646-68-2,CAS_RN:3646-68-2,UFYKDFXCZBTLOO-TXICZTDVSA-N,UFYKDFXCZBTLOO-TXICZTDVSA-N,73563,C([C@H]([C@H]([C@@H]([C@H](C(=O)O)N)O)O)O)O,218.0626,[M+Na],1,146.6,0.403,0.0027,146.6,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
Glucosamine-6-phosphate,C6H14NO8P,70442-23-8,CAS_RN:70442-23-8,XTXCKRQPOHPMNY-UHFFFAOYSA-N,AEJSSXDYDSUOOZ-UHFFFAOYSA-N,4201865,C(C(C(C(C(C=O)N)O)O)O)OP(=O)(O)O,258.039,[M-H],-1,148.2,0.271,0.0018,148.2,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
Glucosamine-6-sulfate,C6H13NO8S,91674-26-9,CAS_RN:91674-26-9,MTDHILKWIRSIHB-QZABAPFNSA-N,MTDHILKWIRSIHB-QZABAPFNSA-N,72361,C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)N)O)O)OS(=O)(=O)O,258.0292,[M-H],-1,149.5,0.129,9.00E-04,149.5,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
Glucuronate,C6H10O7,207300-70-7,CAS_RN:207300-70-7,ICQRTPLATMRWJI-JLWXJWIASA-M,IAJILQKETJEXLJ-QTBDOELSSA-N,65041,C(=O)[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O,193.0351,[M-H],-1,131.8,0.465,0.0035,131.8,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
Glucuronate,C6H10O7,207300-70-7,CAS_RN:207300-70-7,ICQRTPLATMRWJI-JLWXJWIASA-M,IAJILQKETJEXLJ-QTBDOELSSA-N,65041,C(=O)[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O,217.0303,[M+Na],1,150.1,0.356,0.0024,150.1,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
Glufosinate-ammonium,C5H15N2O4P,77182-82-2,CAS_RN:77182-82-2,ZBMRKNMTMPPMMK-UHFFFAOYSA-N,IAJOBQBIJHVGMQ-UHFFFAOYSA-N,4794,CP(=O)(CCC(C(=O)O)N)O,180.0426,[M-H],-1,135.4,0.694,0.0051,135.4,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",3,7
Glufosinate-ammonium,C5H15N2O4P,77182-82-2,CAS_RN:77182-82-2,ZBMRKNMTMPPMMK-UHFFFAOYSA-N,IAJOBQBIJHVGMQ-UHFFFAOYSA-N,4794,CP(=O)(CCC(C(=O)O)N)O,182.0582,[M+H],1,139.3,0.886,0.0064,139.3,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",3,7
Glufosinate-ammonium,C5H15N2O4P,77182-82-2,CAS_RN:77182-82-2,ZBMRKNMTMPPMMK-UHFFFAOYSA-N,IAJOBQBIJHVGMQ-UHFFFAOYSA-N,4794,CP(=O)(CCC(C(=O)O)N)O,204.0402,[M+Na],1,141.8,0.664,0.0047,141.8,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",3,7
Glutamine,C5H10N2O3,56-85-9,CAS_RN:56-85-9,ZDXPYRJPNDTMRX-VKHMYHEASA-N,ZDXPYRJPNDTMRX-VKHMYHEASA-N,5961,C(CC(=O)N)[C@@H](C(=O)O)N,145.0628,[M-H],-1,127.7,0.686,0.0054,127.7,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
Glutamine,C5H10N2O3,56-85-9,CAS_RN:56-85-9,ZDXPYRJPNDTMRX-VKHMYHEASA-N,ZDXPYRJPNDTMRX-VKHMYHEASA-N,5961,C(CC(=O)N)[C@@H](C(=O)O)N,147.0762,[M+H],1,130.9,0.082,6.00E-04,130.9,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
Glutamine,C5H10N2O3,56-85-9,CAS_RN:56-85-9,ZDXPYRJPNDTMRX-VKHMYHEASA-N,ZDXPYRJPNDTMRX-VKHMYHEASA-N,5961,C(CC(=O)N)[C@@H](C(=O)O)N,169.0589,[M+Na],1,137.2,0.893,0.0065,137.2,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",3,7
Glutarate,C5H8O4,110-94-1,CAS_RN:110-94-1,JFCQEDHGNNZCLN-UHFFFAOYSA-N,JFCQEDHGNNZCLN-UHFFFAOYSA-N,743,C(CC(=O)O)CC(=O)O,153.017,[M-2H+Na],-1,129.3,0.526,0.0041,129.3,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,Dicarboxylic acids and derivatives,8,8
Glutarate,C5H8O4,110-94-1,CAS_RN:110-94-1,JFCQEDHGNNZCLN-UHFFFAOYSA-N,JFCQEDHGNNZCLN-UHFFFAOYSA-N,743,C(CC(=O)O)CC(=O)O,131.0361,[M-H],-1,121.7,0.721,0.0059,121.7,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,Dicarboxylic acids and derivatives,8,8
Glutarylcarnitine,C12H21NO6,102636-82-8,CAS_RN:102636-82-8,NXJAXUYOQLTISD-SECBINFHSA-N,NXJAXUYOQLTISD-SECBINFHSA-O,53252330,C[N+](C)(C)C[C@@H](CC(=O)O)OC(=O)CCCC(=O)O,274.1299,[M-H],-1,165.5,0.374,0.0023,165.5,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acid esters,4,8
Glutarylcarnitine,C12H21NO6,102636-82-8,CAS_RN:102636-82-8,NXJAXUYOQLTISD-SECBINFHSA-N,NXJAXUYOQLTISD-SECBINFHSA-O,53252330,C[N+](C)(C)C[C@@H](CC(=O)O)OC(=O)CCCC(=O)O,276.1415,[M+H],1,161.1,0.141,9.00E-04,161.1,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acid esters,4,8
Glutarylcarnitine,C12H21NO6,102636-82-8,CAS_RN:102636-82-8,NXJAXUYOQLTISD-SECBINFHSA-N,NXJAXUYOQLTISD-SECBINFHSA-O,53252330,C[N+](C)(C)C[C@@H](CC(=O)O)OC(=O)CCCC(=O)O,298.1242,[M+Na],1,167.5,0.794,0.0047,167.5,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acid esters,4,8
Glutathione (Reduced),C10H17N3O6S,70-18-8,CAS_RN:70-18-8,RWSXRVCMGQZWBV-WDSKDSINSA-N,RWSXRVCMGQZWBV-WDSKDSINSA-N,124886,C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N,328.0589,[M-2H+Na],-1,164.8,0.222,0.0013,164.8,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
Glutathione (Reduced),C10H17N3O6S,70-18-8,CAS_RN:70-18-8,RWSXRVCMGQZWBV-WDSKDSINSA-N,RWSXRVCMGQZWBV-WDSKDSINSA-N,124886,C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N,306.0776,[M-H],-1,162.8,0.898,0.0055,162.8,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",7,"7, 8"
Glutathione (Reduced),C10H17N3O6S,70-18-8,CAS_RN:70-18-8,RWSXRVCMGQZWBV-WDSKDSINSA-N,RWSXRVCMGQZWBV-WDSKDSINSA-N,124886,C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N,308.0911,[M+H],1,167.9,0.082,5.00E-04,167.9,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
Glutathione (Reduced),C10H17N3O6S,70-18-8,CAS_RN:70-18-8,RWSXRVCMGQZWBV-WDSKDSINSA-N,RWSXRVCMGQZWBV-WDSKDSINSA-N,124886,C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N,330.0712,[M+Na],1,167.1,0.319,0.0019,167.1,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",7,"7, 8"
Glycerate,C3H6O4,473-81-4,CAS_RN:473-81-4,RBNPOMFGQQGHHO-UWTATZPHSA-N,RBNPOMFGQQGHHO-UWTATZPHSA-N,439194,C([C@H](C(=O)O)O)O,105.0225,[M-H],-1,112.8,0.858,0.0076,112.8,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,5,8
Glycerol-3-phosphate,C3H9O6P,29849-82-9,CAS_RN:29849-82-9,FWIDSLORBURWJY-CFMHHUGTSA-N,AWUCVROLDVIAJX-GSVOUGTGSA-N,439162,C([C@H](COP(=O)(O)O)O)O,171.0069,[M-H],-1,127.4,0.311,0.0024,127.4,1,Organic compounds,Lipids and lipid-like molecules,Glycerophospholipids,Glycerophosphates,4,8
Glycerol-3-phosphate,C3H9O6P,29849-82-9,CAS_RN:29849-82-9,FWIDSLORBURWJY-CFMHHUGTSA-N,AWUCVROLDVIAJX-GSVOUGTGSA-N,439162,C([C@H](COP(=O)(O)O)O)O,195.0043,[M+Na],1,137.2,0.216,0.0016,137.2,1,Organic compounds,Lipids and lipid-like molecules,Glycerophospholipids,Glycerophosphates,4,8
Glyceryl Monomyristate,C17H34O4,589-68-4,CAS_RN:589-68-4,DCBSHORRWZKAKO-UHFFFAOYSA-N,DCBSHORRWZKAKO-UHFFFAOYSA-N,79050,CCCCCCCCCCCCCC(=O)OCC(CO)O,325.2341,[M+Na],1,183.5,0.413,0.0022,183.5,1,Organic compounds,Lipids and lipid-like molecules,Glycerolipids,Monoradylglycerols,4,8
Glyceryl Trimyristate,C45H86O6,555-45-3,CAS_RN:555-45-3,MMKRHZKQPFCLLS-UHFFFAOYSA-N,MMKRHZKQPFCLLS-UHFFFAOYSA-N,31283,CCCCCCCCCCCCCC(=O)OCC,745.6284,[M+Na],1,291.2,0.359,0.0012,291.2,1,Organic compounds,Lipids and lipid-like molecules,Glycerolipids,Triradylcglycerols,4,8
Glycochenodeoxycholate,C26H43NO5,16564-43-5,CAS_RN:16564-43-5,AAYACJGHNRIFCT-UHFFFAOYSA-M,GHCZAUBVMUEKKP-UHFFFAOYSA-N,27929,CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C,448.3102,[M-H],-1,200.6,0.238,0.0012,200.6,1,Organic compounds,Lipids and lipid-like molecules,Steroids and steroid derivatives,"Bile acids, alcohols and derivatives",4,8
Glycochenodeoxycholate,C26H43NO5,16564-43-5,CAS_RN:16564-43-5,AAYACJGHNRIFCT-UHFFFAOYSA-M,GHCZAUBVMUEKKP-UHFFFAOYSA-N,27929,CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C,450.3205,[M+H],1,196.9,0.238,0.0012,196.9,1,Organic compounds,Lipids and lipid-like molecules,Steroids and steroid derivatives,"Bile acids, alcohols and derivatives",4,8
Glycochenodeoxycholate,C26H43NO5,16564-43-5,CAS_RN:16564-43-5,AAYACJGHNRIFCT-UHFFFAOYSA-M,GHCZAUBVMUEKKP-UHFFFAOYSA-N,27929,CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C,472.3056,[M+Na],1,203.8,0.45,0.0022,203.8,1,Organic compounds,Lipids and lipid-like molecules,Steroids and steroid derivatives,"Bile acids, alcohols and derivatives",4,8
Glycocholate,C26H43NO6,475-31-0,CAS_RN:475-31-0,RFDAIACWWDREDC-FRVQLJSFSA-N,RFDAIACWWDREDC-FRVQLJSFSA-N,10140,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,464.306,[M-H],-1,202.2,0.129,6.00E-04,202.2,1,Organic compounds,Lipids and lipid-like molecules,Steroids and steroid derivatives,"Bile acids, alcohols and derivatives",4,8
Glycocholate,C26H43NO6,475-31-0,CAS_RN:475-31-0,RFDAIACWWDREDC-FRVQLJSFSA-N,RFDAIACWWDREDC-FRVQLJSFSA-N,10140,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,466.3162,[M+H],1,199.7,0.15,8.00E-04,199.7,1,Organic compounds,Lipids and lipid-like molecules,Steroids and steroid derivatives,"Bile acids, alcohols and derivatives",4,8
Glycocholate,C26H43NO6,475-31-0,CAS_RN:475-31-0,RFDAIACWWDREDC-FRVQLJSFSA-N,RFDAIACWWDREDC-FRVQLJSFSA-N,10140,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,504.2694,[M+K],1,208.4,0.868,0.0042,208.4,1,Organic compounds,Lipids and lipid-like molecules,Steroids and steroid derivatives,"Bile acids, alcohols and derivatives",4,8
Glycocholate,C26H43NO6,475-31-0,CAS_RN:475-31-0,RFDAIACWWDREDC-FRVQLJSFSA-N,RFDAIACWWDREDC-FRVQLJSFSA-N,10140,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,488.2993,[M+Na],1,202.5,0.492,0.0024,202.5,2,Organic compounds,Lipids and lipid-like molecules,Steroids and steroid derivatives,"Bile acids, alcohols and derivatives",4,8
Glyphospate,C3H8NO5P,1071-83-6,CAS_RN:1071-83-6,XDDAORKBJWWYJS-UHFFFAOYSA-N,XDDAORKBJWWYJS-UHFFFAOYSA-N,3496,C(C(=O)O)NCP(=O)(O)O,168.0063,[M-H],-1,128.6,0.152,0.0012,128.6,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",3,7
Glyphospate,C3H8NO5P,1071-83-6,CAS_RN:1071-83-6,XDDAORKBJWWYJS-UHFFFAOYSA-N,XDDAORKBJWWYJS-UHFFFAOYSA-N,3496,C(C(=O)O)NCP(=O)(O)O,192.0039,[M+Na],1,140.3,0.274,0.002,140.3,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",3,7
Guanidinoacetate,C3H7N3O2,352-97-6,CAS_RN:352-97-6,BPMFZUMJYQTVII-UHFFFAOYSA-N,BPMFZUMJYQTVII-UHFFFAOYSA-N,763,C(C(=O)O)N=C(N)N,118.0609,[M+H],1,125.4,0.659,0.0052,125.4,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",7,"7, 8"
Guanidinoacetate,C3H7N3O2,352-97-6,CAS_RN:352-97-6,BPMFZUMJYQTVII-UHFFFAOYSA-N,BPMFZUMJYQTVII-UHFFFAOYSA-N,763,C(C(=O)O)N=C(N)N,140.0429,[M+Na],1,134.4,0.51,0.0038,134.4,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
Guanidinosuccinate,C5H9N3O4,6133-30-8,CAS_RN:6133-30-8,VVHOUVWJCQOYGG-REOHCLBHSA-N,VVHOUVWJCQOYGG-REOHCLBHSA-N,439918,C([C@@H](C(=O)O)N=C(N)N)C(=O)O,196.0347,[M-2H+Na],-1,147,0.141,0.001,147,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
Guanidinosuccinate,C5H9N3O4,6133-30-8,CAS_RN:6133-30-8,VVHOUVWJCQOYGG-REOHCLBHSA-N,VVHOUVWJCQOYGG-REOHCLBHSA-N,439918,C([C@@H](C(=O)O)N=C(N)N)C(=O)O,174.0523,[M-H],-1,130.4,0.311,0.0024,130.4,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
Guanidinosuccinate,C5H9N3O4,6133-30-8,CAS_RN:6133-30-8,VVHOUVWJCQOYGG-REOHCLBHSA-N,VVHOUVWJCQOYGG-REOHCLBHSA-N,439918,C([C@@H](C(=O)O)N=C(N)N)C(=O)O,176.0672,[M+H],1,136.9,0.287,0.0021,136.9,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
Guanidinosuccinate,C5H9N3O4,6133-30-8,CAS_RN:6133-30-8,VVHOUVWJCQOYGG-REOHCLBHSA-N,VVHOUVWJCQOYGG-REOHCLBHSA-N,439918,C([C@@H](C(=O)O)N=C(N)N)C(=O)O,198.0487,[M+Na],1,148.5,0.839,0.0056,148.5,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
Guanine,C5H5N5O,73-40-5,CAS_RN:73-40-5,UYTPUPDQBNUYGX-UHFFFAOYSA-N,UYTPUPDQBNUYGX-UHFFFAOYSA-N,135398634,C1=NC2=C(N1)C(=O)NC(=N2)N,152.0562,[M+H],1,131,1.613,0.0123,131,1,Organic compounds,Organoheterocyclic compounds,Imidazopyrimidines,Purines and purine derivatives,7,"7, 8"
Guanine,C5H5N5O,73-40-5,CAS_RN:73-40-5,UYTPUPDQBNUYGX-UHFFFAOYSA-N,UYTPUPDQBNUYGX-UHFFFAOYSA-N,135398634,C1=NC2=C(N1)C(=O)NC(=N2)N,190.0121,[M+K],1,136.2,0.624,0.0046,136.2,1,Organic compounds,Organoheterocyclic compounds,Imidazopyrimidines,Purines and purine derivatives,4,8
Guanine,C5H5N5O,73-40-5,CAS_RN:73-40-5,UYTPUPDQBNUYGX-UHFFFAOYSA-N,UYTPUPDQBNUYGX-UHFFFAOYSA-N,135398634,C1=NC2=C(N1)C(=O)NC(=N2)N,174.038,[M+Na],1,137.7,0.359,0.0026,137.7,1,Organic compounds,Organoheterocyclic compounds,Imidazopyrimidines,Purines and purine derivatives,4,8
Guanosine,C10H13N5O5,118-00-3,CAS_RN:118-00-3,NYHBQMYGNKIUIF-UUOKFMHZSA-N,NYHBQMYGNKIUIF-UUOKFMHZSA-N,135398635,C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N,282.0855,[M-H],-1,163,1,0.0061,163,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleosides,NA,7,"7, 8"
Guanosine,C10H13N5O5,118-00-3,CAS_RN:118-00-3,NYHBQMYGNKIUIF-UUOKFMHZSA-N,NYHBQMYGNKIUIF-UUOKFMHZSA-N,135398635,C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N,284.0977,[M+H],1,163.5,0.687,0.0042,163.5,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleosides,NA,7,"7, 8"
Guanosine,C10H13N5O5,118-00-3,CAS_RN:118-00-3,NYHBQMYGNKIUIF-UUOKFMHZSA-N,NYHBQMYGNKIUIF-UUOKFMHZSA-N,135398635,C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N,322.0539,[M+K],1,174.3,0.263,0.0015,174.3,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleosides,NA,4,8
Guanosine,C10H13N5O5,118-00-3,CAS_RN:118-00-3,NYHBQMYGNKIUIF-UUOKFMHZSA-N,NYHBQMYGNKIUIF-UUOKFMHZSA-N,135398635,C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N,306.0813,[M+Na],1,175.3,0.958,0.0055,175.3,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleosides,NA,7,"7, 8"
Guanosine Diphosphate,C10H15N5O11P2,43139-22-6,CAS_RN:43139-22-6,QGWNDRXFNXRZMB-UHFFFAOYSA-N,QGWNDRXFNXRZMB-UHFFFAOYSA-N,135402030,C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,463.9985,[M-2H+Na],-1,186.6,0.424,0.0023,186.6,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Purine ribonucleotides,4,8
Guanosine Diphosphate,C10H15N5O11P2,43139-22-6,CAS_RN:43139-22-6,QGWNDRXFNXRZMB-UHFFFAOYSA-N,QGWNDRXFNXRZMB-UHFFFAOYSA-N,135402030,C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,442.0166,[M-H],-1,182.5,0.206,0.0011,182.5,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Purine ribonucleotides,4,8
Guanosine Diphosphate,C10H15N5O11P2,43139-22-6,CAS_RN:43139-22-6,QGWNDRXFNXRZMB-UHFFFAOYSA-N,QGWNDRXFNXRZMB-UHFFFAOYSA-N,135402030,C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,444.029,[M+H],1,192.1,0.222,0.0012,192.1,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Purine ribonucleotides,4,8
Guanosine Diphosphate,C10H15N5O11P2,43139-22-6,CAS_RN:43139-22-6,QGWNDRXFNXRZMB-UHFFFAOYSA-N,QGWNDRXFNXRZMB-UHFFFAOYSA-N,135402030,C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,466.0108,[M+Na],1,188.4,0.05,3.00E-04,188.4,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Purine ribonucleotides,4,8
Guanosine Diphosphate Mannose,C16H25N5O16P2,103301-73-1,CAS_RN:103301-73-1,XOAGKSFNHBWACO-UHFFFAOYSA-L,MVMSCBBUIHUTGJ-UHFFFAOYSA-N,135402032,C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)CO)O)O)O)O)O)N=C(NC2=O)N,626.0524,[M-2H+Na],-1,205.8,2.152,0.0105,205.8,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine ribonucleotides,4,8
Guanosine Diphosphate Mannose,C16H25N5O16P2,103301-73-1,CAS_RN:103301-73-1,XOAGKSFNHBWACO-UHFFFAOYSA-L,MVMSCBBUIHUTGJ-UHFFFAOYSA-N,135402032,C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)CO)O)O)O)O)O)N=C(NC2=O)N,626.0524,[M-2H+Na],-1,217.2,0.311,0.0014,217.2,2,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine ribonucleotides,4,8
Guanosine Diphosphate Mannose,C16H25N5O16P2,103301-73-1,CAS_RN:103301-73-1,XOAGKSFNHBWACO-UHFFFAOYSA-L,MVMSCBBUIHUTGJ-UHFFFAOYSA-N,135402032,C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)CO)O)O)O)O)O)N=C(NC2=O)N,604.0692,[M-H],-1,208.8,0.574,0.0028,208.8,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine ribonucleotides,4,8
Guanosine Diphosphate Mannose,C16H25N5O16P2,103301-73-1,CAS_RN:103301-73-1,XOAGKSFNHBWACO-UHFFFAOYSA-L,MVMSCBBUIHUTGJ-UHFFFAOYSA-N,135402032,C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)CO)O)O)O)O)O)N=C(NC2=O)N,606.0812,[M+H],1,227.7,0.535,0.0024,227.7,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine ribonucleotides,4,8
Guanosine Diphosphate Mannose,C16H25N5O16P2,103301-73-1,CAS_RN:103301-73-1,XOAGKSFNHBWACO-UHFFFAOYSA-L,MVMSCBBUIHUTGJ-UHFFFAOYSA-N,135402032,C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)CO)O)O)O)O)O)N=C(NC2=O)N,628.0629,[M+Na],1,222.5,0.37,0.0017,222.5,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine ribonucleotides,4,8
Guanosine Monophosphate,C10H14N5O8P,85-32-5,CAS_RN:85-32-5,RQFCJASXJCIDSX-UUOKFMHZSA-N,RQFCJASXJCIDSX-UUOKFMHZSA-N,135398631,C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=C(NC2=O)N,384.0332,[M-2H+Na],-1,172.2,0.263,0.0015,172.2,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Purine ribonucleotides,4,8
Guanosine Monophosphate,C10H14N5O8P,85-32-5,CAS_RN:85-32-5,RQFCJASXJCIDSX-UUOKFMHZSA-N,RQFCJASXJCIDSX-UUOKFMHZSA-N,135398631,C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=C(NC2=O)N,362.0504,[M-H],-1,169.4,0.236,0.0014,169.4,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Purine ribonucleotides,4,8
Guanosine Monophosphate,C10H14N5O8P,85-32-5,CAS_RN:85-32-5,RQFCJASXJCIDSX-UUOKFMHZSA-N,RQFCJASXJCIDSX-UUOKFMHZSA-N,135398631,C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=C(NC2=O)N,364.064,[M+H],1,179.6,0.058,3.00E-04,179.6,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Purine ribonucleotides,4,8
Guanosine Monophosphate,C10H14N5O8P,85-32-5,CAS_RN:85-32-5,RQFCJASXJCIDSX-UUOKFMHZSA-N,RQFCJASXJCIDSX-UUOKFMHZSA-N,135398631,C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=C(NC2=O)N,386.0452,[M+Na],1,174.3,0.238,0.0014,174.3,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Purine ribonucleotides,4,8
Guanosine Triphosphate,C10H16N5O14P3,36051-31-7,CAS_RN:36051-31-7,KZRMTEVIDYXWQW-UHFFFAOYSA-K,XKMLYUALXHKNFT-UHFFFAOYSA-N,135400627,C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,543.9645,[M-2H+Na],-1,184.1,0.231,0.0013,184.1,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Purine ribonucleotides,3,8
Guanosine Triphosphate,C10H16N5O14P3,36051-31-7,CAS_RN:36051-31-7,KZRMTEVIDYXWQW-UHFFFAOYSA-K,XKMLYUALXHKNFT-UHFFFAOYSA-N,135400627,C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,521.9834,[M-H],-1,193.4,0.785,0.0041,193.4,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Purine ribonucleotides,4,8
Guanosine-5'-monophosphate Disodium Salt Hydrate,C10H14N5O8P,1950-09-12,CAS_RN:1950-09-12,PVBRXXAAPNGWGE-LGVAUZIVSA-L,RQFCJASXJCIDSX-UUOKFMHZSA-N,135398631,C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=C(NC2=O)N,362.0502,[M-H],-1,171.7,0.379,0.0022,171.7,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Purine ribonucleotides,3,7
Guanosine-5'-monophosphate Disodium Salt Hydrate,C10H14N5O8P,1950-09-12,CAS_RN:1950-09-12,PVBRXXAAPNGWGE-LGVAUZIVSA-L,RQFCJASXJCIDSX-UUOKFMHZSA-N,135398631,C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=C(NC2=O)N,364.0658,[M+H],1,181.1,0.289,0.0016,181.1,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleosides,Purine ribonucleotides,3,7
Guanosine-5'-monophosphate Disodium Salt Hydrate,C10H14N5O8P,1950-09-12,CAS_RN:1950-09-12,PVBRXXAAPNGWGE-LGVAUZIVSA-L,RQFCJASXJCIDSX-UUOKFMHZSA-N,135398631,C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=C(NC2=O)N,386.0478,[M+Na],1,176.8,0.5,0.0028,176.8,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleosides,Purine ribonucleotides,3,7
Halosulfuron-methyl,C13H15ClN6O7S,100784-20-1,CAS_RN:100784-20-1,FMGZEUWROYGLAY-UHFFFAOYSA-N,FMGZEUWROYGLAY-UHFFFAOYSA-N,91763,CN1C(=C(C(=N1)Cl)C(=O)OC)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC,433.0333,[M-H],-1,194.7,0.361,0.0019,194.7,1,Organic compounds,Organoheterocyclic compounds,Azoles,Pyrazoles,3,7
Halosulfuron-methyl,C13H15ClN6O7S,100784-20-1,CAS_RN:100784-20-1,FMGZEUWROYGLAY-UHFFFAOYSA-N,FMGZEUWROYGLAY-UHFFFAOYSA-N,91763,CN1C(=C(C(=N1)Cl)C(=O)OC)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC,435.049,[M+H],1,195.2,0.968,0.005,195.2,1,Organic compounds,Organoheterocyclic compounds,Azoles,Pyrazoles,3,7
Halosulfuron-methyl,C13H15ClN6O7S,100784-20-1,CAS_RN:100784-20-1,FMGZEUWROYGLAY-UHFFFAOYSA-N,FMGZEUWROYGLAY-UHFFFAOYSA-N,91763,CN1C(=C(C(=N1)Cl)C(=O)OC)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC,457.0309,[M+Na],1,200.1,1.215,0.0061,200.1,1,Organic compounds,Organoheterocyclic compounds,Azoles,Pyrazoles,3,7
Heptadecanoic Acid (17:0),C17H34O2,506-12-7,CAS_RN:506-12-7,KEMQGTRYUADPNZ-UHFFFAOYSA-N,KEMQGTRYUADPNZ-UHFFFAOYSA-N,10465,CCCCCCCCCCCCCCCCC(=O)O,269.2483,[M-H],-1,172.8,0.2,0.0012,172.8,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,7,"7, 8"
Hesperetin,C16H14O6,520-33-2,CAS_RN:520-33-2,AIONOLUJZLIMTK-AWEZNQCLSA-N,AIONOLUJZLIMTK-AWEZNQCLSA-N,72281,COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)O,301.0712,[M-H],-1,177.9,0.116,7.00E-04,177.9,1,Organic compounds,Phenylpropanoids and polyketides,Isoflavonoids,O-methylated isoflavonoids,3,7
Hesperetin,C16H14O6,520-33-2,CAS_RN:520-33-2,AIONOLUJZLIMTK-AWEZNQCLSA-N,AIONOLUJZLIMTK-AWEZNQCLSA-N,72281,COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)O,303.0869,[M+H],1,175.4,0.824,0.0047,175.4,1,Organic compounds,Phenylpropanoids and polyketides,Flavonoids,O-methylated flavonoids,3,7
Hesperetin,C16H14O6,520-33-2,CAS_RN:520-33-2,AIONOLUJZLIMTK-AWEZNQCLSA-N,AIONOLUJZLIMTK-AWEZNQCLSA-N,72281,COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)O,325.0688,[M+Na],1,183.3,0.765,0.0042,183.3,1,Organic compounds,Phenylpropanoids and polyketides,Flavonoids,O-methylated flavonoids,3,7
"Hexakis(1H,1H,5H-octafluoropentoxy) phosphazene",C30H18F48N3O6P3,16059-16-8,CAS_RN:16059-16-8,TYEUBAWEDRQJFN-UHFFFAOYSA-N,TYEUBAWEDRQJFN-UHFFFAOYSA-N,2775070,C(C(C(C(C(F)F)(F)F)(F)F)(F)F)OP1(=NP(=NP(=N1)(OCC(C(C(C(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(F)F)(F)F)(F)F)(F)F)(OCC(C(C(C(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(F)F)(F)F)(F)F)(F)F,1633.9492,[M+CF3COO],-1,320.3,0.265,8.00E-04,320.3,1,Organic compounds,Organohalogen compounds,Organofluorides,Phosphazene and phosphazene derivatives,9,6
"Hexakis(1H,1H,5H-octafluoropentoxy) phosphazene",C30H18F48N3O6P3,16059-16-8,CAS_RN:16059-16-8,TYEUBAWEDRQJFN-UHFFFAOYSA-N,TYEUBAWEDRQJFN-UHFFFAOYSA-N,2775070,C(C(C(C(C(F)F)(F)F)(F)F)(F)F)OP1(=NP(=NP(=N1)(OCC(C(C(C(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(F)F)(F)F)(F)F)(F)F)(OCC(C(C(C(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(F)F)(F)F)(F)F)(F)F,1521.972,[M+H],1,316.5,0.324,0.001,316.5,1,Organic compounds,Organohalogen compounds,Organofluorides,Phosphazene and phosphazene derivatives,9,6
"Hexakis(1H,1H,5H-octafluoropentoxy) phosphazene",C30H18F48N3O6P3,16059-16-8,CAS_RN:16059-16-8,TYEUBAWEDRQJFN-UHFFFAOYSA-N,TYEUBAWEDRQJFN-UHFFFAOYSA-N,2775070,C(C(C(C(C(F)F)(F)F)(F)F)(F)F)OP1(=NP(=NP(=N1)(OCC(C(C(C(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(F)F)(F)F)(F)F)(F)F)(OCC(C(C(C(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(F)F)(F)F)(F)F)(F)F,1521.972,[M+H],1,318.9,1.882,0.0059,318.9,1,Organic compounds,Organohalogen compounds,Organofluorides,Phosphazene and phosphazene derivatives,12,1
"Hexakis(1H,1H,5H-octafluoropentoxy) phosphazene",C30H18F48N3O6P3,16059-16-8,CAS_RN:16059-16-8,TYEUBAWEDRQJFN-UHFFFAOYSA-N,TYEUBAWEDRQJFN-UHFFFAOYSA-N,2775070,C(C(C(C(C(F)F)(F)F)(F)F)(F)F)OP1(=NP(=NP(=N1)(OCC(C(C(C(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(F)F)(F)F)(F)F)(F)F)(OCC(C(C(C(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(F)F)(F)F)(F)F)(F)F,1559.9279,[M+K],1,315.8,2.242,0.0071,315.8,1,Organic compounds,Organohalogen compounds,Organofluorides,Phosphazene and phosphazene derivatives,9,1
"Hexakis(1H,1H,5H-octafluoropentoxy) phosphazene",C30H18F48N3O6P3,16059-16-8,CAS_RN:16059-16-8,TYEUBAWEDRQJFN-UHFFFAOYSA-N,TYEUBAWEDRQJFN-UHFFFAOYSA-N,2775070,C(C(C(C(C(F)F)(F)F)(F)F)(F)F)OP1(=NP(=NP(=N1)(OCC(C(C(C(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(F)F)(F)F)(F)F)(F)F)(OCC(C(C(C(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(F)F)(F)F)(F)F)(F)F,1543.954,[M+Na],1,313.8,2.698,0.0086,313.8,1,Organic compounds,Organohalogen compounds,Organofluorides,Phosphazene and phosphazene derivatives,9,1
"Hexakis(1H,1H,7H-perfluoroheptoxy)phosphazene",C42H18F72N3O6P3,3830-74-8,CAS_RN:3830-74-8,LKVZJNTYGYODLD-UHFFFAOYSA-N,LKVZJNTYGYODLD-UHFFFAOYSA-N,2775073,C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OP1(=NP(=NP(=N1)(OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,2233.9109,[M+CF3COO],-1,381.3,0.312,8.00E-04,381.3,1,Organic compounds,Organohalogen compounds,Organofluorides,Phosphazene and phosphazene derivatives,9,6
"Hexakis(1H,1H,7H-perfluoroheptoxy)phosphazene",C42H18F72N3O6P3,3830-74-8,CAS_RN:3830-74-8,LKVZJNTYGYODLD-UHFFFAOYSA-N,LKVZJNTYGYODLD-UHFFFAOYSA-N,2775073,C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OP1(=NP(=NP(=N1)(OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,2121.9337,[M+H],1,382.7,1.607,0.0042,382.7,1,Organic compounds,Organohalogen compounds,Organofluorides,Phosphazene and phosphazene derivatives,7,1
"Hexakis(1H,1H,7H-perfluoroheptoxy)phosphazene",C42H18F72N3O6P3,3830-74-8,CAS_RN:3830-74-8,LKVZJNTYGYODLD-UHFFFAOYSA-N,LKVZJNTYGYODLD-UHFFFAOYSA-N,2775073,C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OP1(=NP(=NP(=N1)(OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,2121.9337,[M+H],1,383,0.64,0.0017,383,1,Organic compounds,Organohalogen compounds,Organofluorides,Phosphazene and phosphazene derivatives,9,6
"Hexakis(1H,1H,7H-perfluoroheptoxy)phosphazene",C42H18F72N3O6P3,3830-74-8,CAS_RN:3830-74-8,LKVZJNTYGYODLD-UHFFFAOYSA-N,LKVZJNTYGYODLD-UHFFFAOYSA-N,2775073,C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OP1(=NP(=NP(=N1)(OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,2159.8896,[M+K],1,372.3,2.271,0.0061,372.3,1,Organic compounds,Organohalogen compounds,Organofluorides,Phosphazene and phosphazene derivatives,5,1
"Hexakis(1H,1H,7H-perfluoroheptoxy)phosphazene",C42H18F72N3O6P3,3830-74-8,CAS_RN:3830-74-8,LKVZJNTYGYODLD-UHFFFAOYSA-N,LKVZJNTYGYODLD-UHFFFAOYSA-N,2775073,C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OP1(=NP(=NP(=N1)(OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,2143.9156,[M+Na],1,372.2,1.6,0.0043,372.2,1,Organic compounds,Organohalogen compounds,Organofluorides,Phosphazene and phosphazene derivatives,5,1
"Hexakis(1H,1H,9H-perfluorononyloxy) phosphazene",C54H18F96N3O6P3,186043-67-4,CAS_RN:186043-67-4,ZVDUXGKGHNHXGM-UHFFFAOYSA-N,ZVDUXGKGHNHXGM-UHFFFAOYSA-N,45075663,C(C(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OP1(=NP(=NP(=N1)(OCC(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(OCC(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,2833.8726,[M+CF3COO],-1,433.3,0.347,8.00E-04,433.3,1,Organic compounds,Organohalogen compounds,Organofluorides,Phosphazene and phosphazene derivatives,9,6
"Hexakis(1H,1H,9H-perfluorononyloxy) phosphazene",C54H18F96N3O6P3,186043-67-4,CAS_RN:186043-67-4,ZVDUXGKGHNHXGM-UHFFFAOYSA-N,ZVDUXGKGHNHXGM-UHFFFAOYSA-N,45075663,C(C(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OP1(=NP(=NP(=N1)(OCC(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(OCC(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,2721.8954,[M+H],1,441.2,0.587,0.0013,441.2,1,Organic compounds,Organohalogen compounds,Organofluorides,Phosphazene and phosphazene derivatives,9,6
"Hexakis(1H,1H,9H-perfluorononyloxy) phosphazene",C54H18F96N3O6P3,186043-67-4,CAS_RN:186043-67-4,ZVDUXGKGHNHXGM-UHFFFAOYSA-N,ZVDUXGKGHNHXGM-UHFFFAOYSA-N,45075663,C(C(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OP1(=NP(=NP(=N1)(OCC(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(OCC(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,2721.8954,[M+H],1,439.8,2.287,0.0052,439.8,1,Organic compounds,Organohalogen compounds,Organofluorides,Phosphazene and phosphazene derivatives,5,1
"Hexakis(1H,1H,9H-perfluorononyloxy) phosphazene",C54H18F96N3O6P3,186043-67-4,CAS_RN:186043-67-4,ZVDUXGKGHNHXGM-UHFFFAOYSA-N,ZVDUXGKGHNHXGM-UHFFFAOYSA-N,45075663,C(C(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OP1(=NP(=NP(=N1)(OCC(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(OCC(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,2759.8513,[M+K],1,427.5,2.608,0.0061,427.5,1,Organic compounds,Organohalogen compounds,Organofluorides,Phosphazene and phosphazene derivatives,4,1
"Hexakis(1H,1H,9H-perfluorononyloxy) phosphazene",C54H18F96N3O6P3,186043-67-4,CAS_RN:186043-67-4,ZVDUXGKGHNHXGM-UHFFFAOYSA-N,ZVDUXGKGHNHXGM-UHFFFAOYSA-N,45075663,C(C(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OP1(=NP(=NP(=N1)(OCC(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(OCC(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,2743.8773,[M+Na],1,430.3,1.463,0.0034,430.3,1,Organic compounds,Organohalogen compounds,Organofluorides,Phosphazene and phosphazene derivatives,4,1
"Hexakis(2,2-difluoroethoxy)phosphazene",C12H18F12N3O6P3,186817-57-2,CAS_RN:186817-57-2,ZENPVEFDWIHAJJ-UHFFFAOYSA-N,ZENPVEFDWIHAJJ-UHFFFAOYSA-N,44717242,C(C(F)F)OP1(=NP(=NP(=N1)(OCC(F)F)OCC(F)F)(OCC(F)F)OCC(F)F)OCC(F)F,622.0295,[M+H],1,202.8,0.246,0.0012,202.8,1,Organic compounds,Organohalogen compounds,Organofluorides,Phosphazene and phosphazene derivatives,9,6
"Hexakis(2,2-difluoroethoxy)phosphazene",C12H18F12N3O6P3,186817-57-2,CAS_RN:186817-57-2,ZENPVEFDWIHAJJ-UHFFFAOYSA-N,ZENPVEFDWIHAJJ-UHFFFAOYSA-N,44717242,C(C(F)F)OP1(=NP(=NP(=N1)(OCC(F)F)OCC(F)F)(OCC(F)F)OCC(F)F)OCC(F)F,622.0295,[M+H],1,203,0.731,0.0036,203,1,Organic compounds,Organohalogen compounds,Organofluorides,Phosphazene and phosphazene derivatives,6,8
"Hexakis(2,2-difluoroethoxy)phosphazene",C12H18F12N3O6P3,186817-57-2,CAS_RN:186817-57-2,ZENPVEFDWIHAJJ-UHFFFAOYSA-N,ZENPVEFDWIHAJJ-UHFFFAOYSA-N,44717242,C(C(F)F)OP1(=NP(=NP(=N1)(OCC(F)F)OCC(F)F)(OCC(F)F)OCC(F)F)OCC(F)F,644.0115,[M+Na],1,205.1,1.333,0.0065,205.1,1,Organic compounds,Organohalogen compounds,Organofluorides,Phosphazene and phosphazene derivatives,5,8
"Hexakis(2,2-difluoroethoxy)phosphazene",C12H18F12N3O6P3,186817-57-2,CAS_RN:186817-57-2,ZENPVEFDWIHAJJ-UHFFFAOYSA-N,ZENPVEFDWIHAJJ-UHFFFAOYSA-N,44717242,C(C(F)F)OP1(=NP(=NP(=N1)(OCC(F)F)OCC(F)F)(OCC(F)F)OCC(F)F)OCC(F)F,601.9784,[M+OH],-1,180.9,0.132,7.00E-04,180.9,1,Organic compounds,Organohalogen compounds,Organofluorides,Phosphazene and phosphazene derivatives,9,6
"Hexakis(2,2,3,3-tetrafluoropropoxy)phosphazene",C18H18F24N3O6P3,58943-98-9,CAS_RN:58943-98-9,WAVNXLRSYAMQNY-UHFFFAOYSA-N,WAVNXLRSYAMQNY-UHFFFAOYSA-N,2775076,C(C(C(F)F)(F)F)OP1(=NP(=NP(=N1)(OCC(C(F)F)(F)F)OCC(C(F)F)(F)F)(OCC(C(F)F)(F)F)OCC(C(F)F)(F)F)OCC(C(F)F)(F)F,1033.9876,[M+CF3COO],-1,255.5,0.206,8.00E-04,255.5,1,Organic compounds,Organohalogen compounds,Organofluorides,Phosphazene and phosphazene derivatives,9,6
"Hexakis(2,2,3,3-tetrafluoropropoxy)phosphazene",C18H18F24N3O6P3,58943-98-9,CAS_RN:58943-98-9,WAVNXLRSYAMQNY-UHFFFAOYSA-N,WAVNXLRSYAMQNY-UHFFFAOYSA-N,2775076,C(C(C(F)F)(F)F)OP1(=NP(=NP(=N1)(OCC(C(F)F)(F)F)OCC(C(F)F)(F)F)(OCC(C(F)F)(F)F)OCC(C(F)F)(F)F)OCC(C(F)F)(F)F,922.0103,[M+H],1,243.5,0.279,0.0011,243.5,1,Organic compounds,Organohalogen compounds,Organofluorides,Phosphazene and phosphazene derivatives,9,6
"Hexakis(2,2,3,3-tetrafluoropropoxy)phosphazene",C18H18F24N3O6P3,58943-98-9,CAS_RN:58943-98-9,WAVNXLRSYAMQNY-UHFFFAOYSA-N,WAVNXLRSYAMQNY-UHFFFAOYSA-N,2775076,C(C(C(F)F)(F)F)OP1(=NP(=NP(=N1)(OCC(C(F)F)(F)F)OCC(C(F)F)(F)F)(OCC(C(F)F)(F)F)OCC(C(F)F)(F)F)OCC(C(F)F)(F)F,922.0103,[M+H],1,243.9,0.927,0.0038,243.9,1,Organic compounds,Organohalogen compounds,Organofluorides,Phosphazene and phosphazene derivatives,12,1
"Hexakis(2,2,3,3-tetrafluoropropoxy)phosphazene",C18H18F24N3O6P3,58943-98-9,CAS_RN:58943-98-9,WAVNXLRSYAMQNY-UHFFFAOYSA-N,WAVNXLRSYAMQNY-UHFFFAOYSA-N,2775076,C(C(C(F)F)(F)F)OP1(=NP(=NP(=N1)(OCC(C(F)F)(F)F)OCC(C(F)F)(F)F)(OCC(C(F)F)(F)F)OCC(C(F)F)(F)F)OCC(C(F)F)(F)F,959.9662,[M+K],1,247.2,1.953,0.0079,247.2,1,Organic compounds,Organohalogen compounds,Organofluorides,Phosphazene and phosphazene derivatives,7,1
"Hexakis(2,2,3,3-tetrafluoropropoxy)phosphazene",C18H18F24N3O6P3,58943-98-9,CAS_RN:58943-98-9,WAVNXLRSYAMQNY-UHFFFAOYSA-N,WAVNXLRSYAMQNY-UHFFFAOYSA-N,2775076,C(C(C(F)F)(F)F)OP1(=NP(=NP(=N1)(OCC(C(F)F)(F)F)OCC(C(F)F)(F)F)(OCC(C(F)F)(F)F)OCC(C(F)F)(F)F)OCC(C(F)F)(F)F,943.9923,[M+Na],1,244.8,1.493,0.0061,244.8,1,Organic compounds,Organohalogen compounds,Organofluorides,Phosphazene and phosphazene derivatives,6,1
Hexamethoxyphosphazene,C6H18N3O6P3,957-13-1,CAS_RN:957-13-1,CNQBXJDCTHCEFG-UHFFFAOYSA-N,CNQBXJDCTHCEFG-UHFFFAOYSA-N,136772,COP1(=NP(=NP(=N1)(OC)OC)(OC)OC)OC,322.0487,[M+H],1,153.4,0.429,0.0028,153.4,1,Organic compounds,Organohalogen compounds,Organofluorides,Phosphazene and phosphazene derivatives,6,1
Hexamethoxyphosphazene,C6H18N3O6P3,957-13-1,CAS_RN:957-13-1,CNQBXJDCTHCEFG-UHFFFAOYSA-N,CNQBXJDCTHCEFG-UHFFFAOYSA-N,136772,COP1(=NP(=NP(=N1)(OC)OC)(OC)OC)OC,322.0487,[M+H],1,153.5,0.209,0.0014,153.5,1,Organic compounds,Organohalogen compounds,Organofluorides,Phosphazene and phosphazene derivatives,9,6
Hexamethoxyphosphazene,C6H18N3O6P3,957-13-1,CAS_RN:957-13-1,CNQBXJDCTHCEFG-UHFFFAOYSA-N,CNQBXJDCTHCEFG-UHFFFAOYSA-N,136772,COP1(=NP(=NP(=N1)(OC)OC)(OC)OC)OC,344.0306,[M+Na],1,167.7,0.922,0.0055,167.7,1,Organic compounds,Organohalogen compounds,Organofluorides,Phosphazene and phosphazene derivatives,4,1
Hexamethoxyphosphazene,C6H18N3O6P3,957-13-1,CAS_RN:957-13-1,CNQBXJDCTHCEFG-UHFFFAOYSA-N,CNQBXJDCTHCEFG-UHFFFAOYSA-N,136772,COP1(=NP(=NP(=N1)(OC)OC)(OC)OC)OC,301.9976,[M+OH],-1,140.1,0.15,0.0021,140.1,1,Organic compounds,Organohalogen compounds,Organofluorides,Phosphazene and phosphazene derivatives,9,1
Hexazinone,C12H20N4O2,51235-04-2,CAS_RN:51235-04-2,CAWXEEYDBZRFPE-UHFFFAOYSA-N,CAWXEEYDBZRFPE-UHFFFAOYSA-N,39965,CN1C(=NC(=O)N(C1=O)C2CCCCC2)N(C)C,253.1664,[M+H],1,162.1,0.71,0.0044,162.1,1,Organic compounds,Organoheterocyclic compounds,Triazines,NA,3,7
Hexazinone,C12H20N4O2,51235-04-2,CAS_RN:51235-04-2,CAWXEEYDBZRFPE-UHFFFAOYSA-N,CAWXEEYDBZRFPE-UHFFFAOYSA-N,39965,CN1C(=NC(=O)N(C1=O)C2CCCCC2)N(C)C,275.1484,[M+Na],1,178.4,0.698,0.0039,178.4,1,Organic compounds,Organoheterocyclic compounds,Triazines,NA,3,7
Hippurate,C9H9NO3,495-69-2,CAS_RN:495-69-2,QIAFMBKCNZACKA-UHFFFAOYSA-N,QIAFMBKCNZACKA-UHFFFAOYSA-N,464,C1=CC=C(C=C1)C(=O)NCC(=O)O,178.0527,[M-H],-1,142.4,0.704,0.0049,142.4,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Benzoic acids and derivatives,4,8
Hippurate,C9H9NO3,495-69-2,CAS_RN:495-69-2,QIAFMBKCNZACKA-UHFFFAOYSA-N,QIAFMBKCNZACKA-UHFFFAOYSA-N,464,C1=CC=C(C=C1)C(=O)NCC(=O)O,202.0473,[M+Na],1,149.9,0.556,0.0037,149.9,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Benzoic acids and derivatives,4,8
Histamine,C5H9N3,56-92-8,CAS_RN:56-92-8,NTYJJOPFIAHURM-UHFFFAOYSA-N,NTYJJOPFIAHURM-UHFFFAOYSA-N,774,C1=C(NC=N1)CCN,112.0863,[M+H],1,120.4,0.141,0.0012,120.4,1,Organic compounds,Organic nitrogen compounds,Organonitrogen compounds,Amines,4,8
Histidinol,C6H11N3O,1596-64-1,CAS_RN:1596-64-1,FRCAFNBBXRWXQA-XRIGFGBMSA-N,ZQISRDCJNBUVMM-YFKPBYRVSA-N,165271,C1=C(NC=N1)C[C@@H](CO)N,140.0829,[M-H],-1,127.9,0.8,0.0063,127.9,1,Organic compounds,Organic nitrogen compounds,Organonitrogen compounds,Amines,4,8
Histidinol,C6H11N3O,1596-64-1,CAS_RN:1596-64-1,FRCAFNBBXRWXQA-XRIGFGBMSA-N,ZQISRDCJNBUVMM-YFKPBYRVSA-N,165271,C1=C(NC=N1)C[C@@H](CO)N,142.0982,[M+H],1,128.8,0.189,0.0015,128.8,1,Organic compounds,Organic nitrogen compounds,Organonitrogen compounds,Amines,4,8
Histidinol,C6H11N3O,1596-64-1,CAS_RN:1596-64-1,FRCAFNBBXRWXQA-XRIGFGBMSA-N,ZQISRDCJNBUVMM-YFKPBYRVSA-N,165271,C1=C(NC=N1)C[C@@H](CO)N,164.0794,[M+Na],1,131.9,0.141,0.0011,131.9,1,Organic compounds,Organic nitrogen compounds,Organonitrogen compounds,Amines,4,8
Homocysteine,C4H9NO2S,454-29-5,CAS_RN:454-29-5,FFFHZYDWPBMWHY-UHFFFAOYSA-N,FFFHZYDWPBMWHY-UHFFFAOYSA-N,778,C(CS)C(C(=O)O)N,156.0105,[M-2H+Na],-1,127.9,0.748,0.0059,127.9,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
Homocysteine,C4H9NO2S,454-29-5,CAS_RN:454-29-5,FFFHZYDWPBMWHY-UHFFFAOYSA-N,FFFHZYDWPBMWHY-UHFFFAOYSA-N,778,C(CS)C(C(=O)O)N,134.029,[M-H],-1,143.8,0.408,0.0028,143.8,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
Homocysteine,C4H9NO2S,454-29-5,CAS_RN:454-29-5,FFFHZYDWPBMWHY-UHFFFAOYSA-N,FFFHZYDWPBMWHY-UHFFFAOYSA-N,778,C(CS)C(C(=O)O)N,136.0413,[M+H],1,130.2,0.37,0.0028,130.2,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
Homocysteine,C4H9NO2S,454-29-5,CAS_RN:454-29-5,FFFHZYDWPBMWHY-UHFFFAOYSA-N,FFFHZYDWPBMWHY-UHFFFAOYSA-N,778,C(CS)C(C(=O)O)N,136.0427,[M+H],1,130.2,0.765,0.0059,130.2,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",6,6
Homocystine,C8H16N2O4S2,462-10-2,CAS_RN:462-10-2,ZTVZLYBCZNMWCF-UHFFFAOYSA-N,ZTVZLYBCZNMWCF-UHFFFAOYSA-N,10010,C(CSSCCC(C(=O)O)N)C(C(=O)O)N,289.03,[M-2H+Na],-1,154.3,0.216,0.0014,154.3,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
Homocystine,C8H16N2O4S2,462-10-2,CAS_RN:462-10-2,ZTVZLYBCZNMWCF-UHFFFAOYSA-N,ZTVZLYBCZNMWCF-UHFFFAOYSA-N,10010,C(CSSCCC(C(=O)O)N)C(C(=O)O)N,267.0474,[M-H],-1,151.7,0.183,0.0012,151.7,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
Homocystine,C8H16N2O4S2,462-10-2,CAS_RN:462-10-2,ZTVZLYBCZNMWCF-UHFFFAOYSA-N,ZTVZLYBCZNMWCF-UHFFFAOYSA-N,10010,C(CSSCCC(C(=O)O)N)C(C(=O)O)N,269.0622,[M+H],1,157.7,0.512,0.0032,157.7,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
Homocystine,C8H16N2O4S2,462-10-2,CAS_RN:462-10-2,ZTVZLYBCZNMWCF-UHFFFAOYSA-N,ZTVZLYBCZNMWCF-UHFFFAOYSA-N,10010,C(CSSCCC(C(=O)O)N)C(C(=O)O)N,291.0417,[M+Na],1,158.5,0.56,0.0035,158.5,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
Homogentisate,C8H8O4,451-13-8,CAS_RN:451-13-8,IGMNYECMUMZDDF-UHFFFAOYSA-N,IGMNYECMUMZDDF-UHFFFAOYSA-N,780,C1=CC(=C(C=C1O)CC(=O)O)O,167.0345,[M-H],-1,132.7,0.657,0.005,132.7,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Phenylacetic acids,4,8
Homoserine,C4H9NO3,672-15-1,CAS_RN:672-15-1,UKAUYVFTDYCKQA-VKHMYHEASA-N,UKAUYVFTDYCKQA-VKHMYHEASA-N,12647,C(CO)[C@@H](C(=O)O)N,118.0509,[M-H],-1,120.8,1.198,0.0099,120.8,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
Homoserine,C4H9NO3,672-15-1,CAS_RN:672-15-1,UKAUYVFTDYCKQA-VKHMYHEASA-N,UKAUYVFTDYCKQA-VKHMYHEASA-N,12647,C(CO)[C@@H](C(=O)O)N,120.0654,[M+H],1,126.1,0.436,0.0035,126.1,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
Homovanillate,C9H10O4,306-08-1,CAS_RN:306-08-1,QRMZSPFSDQBLIX-UHFFFAOYSA-N,QRMZSPFSDQBLIX-UHFFFAOYSA-N,1738,COC1=C(C=CC(=C1)CC(=O)O)O,181.05,[M-H],-1,136.3,0.541,0.004,136.3,1,Organic compounds,Benzenoids,Phenols,Methoxyphenols,4,8
Homovanillate,C9H10O4,306-08-1,CAS_RN:306-08-1,QRMZSPFSDQBLIX-UHFFFAOYSA-N,QRMZSPFSDQBLIX-UHFFFAOYSA-N,1738,COC1=C(C=CC(=C1)CC(=O)O)O,205.0467,[M+Na],1,145.9,0.593,0.0041,145.9,1,Organic compounds,Benzenoids,Phenols,Methoxyphenols,4,8
Homovanillic Acid,C9H10O4,60563-13-5,CAS_RN:60563-13-5,AWPMWZHWVKXADV-UHFFFAOYSA-N,AWPMWZHWVKXADV-UHFFFAOYSA-N,108965,CCOC(=O)CC1=CC(=C(C=C1)O)OC,181.0501,[M-H],-1,140.3,0,0,140.3,1,Organic compounds,Benzenoids,Phenols,Methoxyphenols,3,7
Hydroquinone,C6H6O2,123-31-9,CAS_RN:123-31-9,QIGBRXMKCJKVMJ-UHFFFAOYSA-N,QIGBRXMKCJKVMJ-UHFFFAOYSA-N,785,C1=CC(=CC=C1O)O,109.029,[M-H],-1,118.7,0.322,0.0027,118.7,1,Organic compounds,Benzenoids,Phenols,Benzenediols,3,7
Hydroquinone,C6H6O2,123-31-9,CAS_RN:123-31-9,QIGBRXMKCJKVMJ-UHFFFAOYSA-N,QIGBRXMKCJKVMJ-UHFFFAOYSA-N,785,C1=CC(=CC=C1O)O,111.0446,[M+H],1,113.9,0.397,0.0035,113.9,1,Organic compounds,Benzenoids,Phenols,Benzenediols,3,7
Hydroxyphenyllactate,C9H10O4,6482-98-0,CAS_RN:6482-98-0,JVGVDSSUAVXRDY-UHFFFAOYSA-N,JVGVDSSUAVXRDY-UHFFFAOYSA-N,9378,C1=CC(=CC=C1CC(C(=O)O)O)O,181.0504,[M-H],-1,142.2,0.661,0.0046,142.2,1,Organic compounds,Phenylpropanoids and polyketides,Phenylpropanoic acids,NA,4,8
Hydroxyphenyllactate,C9H10O4,6482-98-0,CAS_RN:6482-98-0,JVGVDSSUAVXRDY-UHFFFAOYSA-N,JVGVDSSUAVXRDY-UHFFFAOYSA-N,9378,C1=CC(=CC=C1CC(C(=O)O)O)O,205.0462,[M+Na],1,144,0.41,0.0028,144,1,Organic compounds,Phenylpropanoids and polyketides,Phenylpropanoic acids,NA,4,8
Hyocholic Acid,C24H40O5,547-75-1,CAS_RN:547-75-1,DKPMWHFRUGMUKF-KWXDGCAGSA-N,DKPMWHFRUGMUKF-KWXDGCAGSA-N,92805,C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C,407.2798,[M-H],-1,204.2,0.264,0.0013,204.2,1,Organic compounds,Lipids and lipid-like molecules,Steroids and steroid derivatives,"Bile acids, alcohols and derivatives",3,7
Hypotaurine,C2H7NO2S,300-84-5,CAS_RN:300-84-5,VVIUBCNYACGLLV-UHFFFAOYSA-N,VVIUBCNYACGLLV-UHFFFAOYSA-N,107812,C(CS(=O)O)N,108.0134,[M-H],-1,132.9,0.655,0.0049,132.9,1,Organic compounds,Organic acids and derivatives,Sulfinic acids and derivatives,Sulfinic acids,4,8
Hypotaurine,C2H7NO2S,300-84-5,CAS_RN:300-84-5,VVIUBCNYACGLLV-UHFFFAOYSA-N,VVIUBCNYACGLLV-UHFFFAOYSA-N,107812,C(CS(=O)O)N,110.0269,[M+H],1,125.5,0.35,0.0028,125.5,1,Organic compounds,Organic acids and derivatives,Sulfinic acids and derivatives,Sulfinic acids,4,8
Hypoxanthine,C5H4N4O,68-94-0,CAS_RN:68-94-0,FDGQSTZJBFJUBT-UHFFFAOYSA-N,FDGQSTZJBFJUBT-UHFFFAOYSA-N,790,C1=NC2=C(N1)C(=O)N=CN2,157.0137,[M-2H+Na],-1,135,1.25,0.0093,135,1,Organic compounds,Organoheterocyclic compounds,Imidazopyrimidines,Purines and purine derivatives,4,8
Hypoxanthine,C5H4N4O,68-94-0,CAS_RN:68-94-0,FDGQSTZJBFJUBT-UHFFFAOYSA-N,FDGQSTZJBFJUBT-UHFFFAOYSA-N,790,C1=NC2=C(N1)C(=O)N=CN2,135.0317,[M-H],-1,121,4.671,0.0386,121,1,Organic compounds,Organoheterocyclic compounds,Imidazopyrimidines,Purines and purine derivatives,7,"7, 8"
Hypoxanthine,C5H4N4O,68-94-0,CAS_RN:68-94-0,FDGQSTZJBFJUBT-UHFFFAOYSA-N,FDGQSTZJBFJUBT-UHFFFAOYSA-N,790,C1=NC2=C(N1)C(=O)N=CN2,137.0461,[M+H],1,130.5,4.144,0.0317,130.5,1,Organic compounds,Organoheterocyclic compounds,Imidazopyrimidines,Purines and purine derivatives,7,"7, 8"
Hypoxanthine,C5H4N4O,68-94-0,CAS_RN:68-94-0,FDGQSTZJBFJUBT-UHFFFAOYSA-N,FDGQSTZJBFJUBT-UHFFFAOYSA-N,790,C1=NC2=C(N1)C(=O)N=CN2,159.0272,[M+Na],1,135.9,2.006,0.0148,135.9,1,Organic compounds,Organoheterocyclic compounds,Imidazopyrimidines,Purines and purine derivatives,7,"7, 8"
Imazapyr,C13H15N3O3,81334-34-1,CAS_RN:81334-34-1,CLQMBPJKHLGMQK-UHFFFAOYSA-N,CLQMBPJKHLGMQK-UHFFFAOYSA-N,54738,CC(C)C1(C(=O)NC(=N1)C2=C(C=CC=N2)C(=O)O)C,260.1035,[M-H],-1,164.4,0.322,0.002,164.4,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",3,7
Imazapyr,C13H15N3O3,81334-34-1,CAS_RN:81334-34-1,CLQMBPJKHLGMQK-UHFFFAOYSA-N,CLQMBPJKHLGMQK-UHFFFAOYSA-N,54738,CC(C)C1(C(=O)NC(=N1)C2=C(C=CC=N2)C(=O)O)C,262.1192,[M+H],1,156.8,1.098,0.007,156.8,1,Organic compounds,Organoheterocyclic compounds,Pyridines and derivatives,Pyridinecarboxylic acids and derivatives,3,7
Imazapyr,C13H15N3O3,81334-34-1,CAS_RN:81334-34-1,CLQMBPJKHLGMQK-UHFFFAOYSA-N,CLQMBPJKHLGMQK-UHFFFAOYSA-N,54738,CC(C)C1(C(=O)NC(=N1)C2=C(C=CC=N2)C(=O)O)C,284.1011,[M+Na],1,175,0.946,0.0054,175,1,Organic compounds,Organoheterocyclic compounds,Pyridines and derivatives,Pyridinecarboxylic acids and derivatives,3,7
Indaziflam,C16H20FN5,950782-86-2,CAS_RN:950782-86-2,YFONKFDEZLYQDH-BOURZNODSA-N,YFONKFDEZLYQDH-BOURZNODSA-N,44146693,C[C@H]1CC2=C([C@@H]1NC3=NC(=NC(=N3)N)C(C)F)C=C(C=C2)C,300.1624,[M-H],-1,180,0.361,0.002,180,1,Organic compounds,Benzenoids,Indanes,NA,3,7
Indaziflam,C16H20FN5,950782-86-2,CAS_RN:950782-86-2,YFONKFDEZLYQDH-BOURZNODSA-N,YFONKFDEZLYQDH-BOURZNODSA-N,44146693,C[C@H]1CC2=C([C@@H]1NC3=NC(=NC(=N3)N)C(C)F)C=C(C=C2)C,302.1781,[M+H],1,168.2,0.612,0.0036,168.2,1,Organic compounds,Organoheterocyclic compounds,Triazines,NA,3,7
Indaziflam,C16H20FN5,950782-86-2,CAS_RN:950782-86-2,YFONKFDEZLYQDH-BOURZNODSA-N,YFONKFDEZLYQDH-BOURZNODSA-N,44146693,C[C@H]1CC2=C([C@@H]1NC3=NC(=NC(=N3)N)C(C)F)C=C(C=C2)C,324.16,[M+Na],1,173.5,0.673,0.0039,173.5,1,Organic compounds,Organoheterocyclic compounds,Triazines,NA,3,7
Indole-3-acetamide,C10H10N2O,879-37-8,CAS_RN:879-37-8,ZOAMBXDOGPRZLP-UHFFFAOYSA-N,ZOAMBXDOGPRZLP-UHFFFAOYSA-N,397,C1=CC=C2C(=C1)C(=CN2)CC(=O)N,173.0741,[M-H],-1,135.8,0.499,0.0037,135.8,1,Organic compounds,Organoheterocyclic compounds,Indoles and derivatives,Indoles,4,8
Indole-3-acetamide,C10H10N2O,879-37-8,CAS_RN:879-37-8,ZOAMBXDOGPRZLP-UHFFFAOYSA-N,ZOAMBXDOGPRZLP-UHFFFAOYSA-N,397,C1=CC=C2C(=C1)C(=CN2)CC(=O)N,175.0862,[M+H],1,136.2,0.507,0.0037,136.2,1,Organic compounds,Organoheterocyclic compounds,Indoles and derivatives,Indoles,4,8
Indole-3-acetamide,C10H10N2O,879-37-8,CAS_RN:879-37-8,ZOAMBXDOGPRZLP-UHFFFAOYSA-N,ZOAMBXDOGPRZLP-UHFFFAOYSA-N,397,C1=CC=C2C(=C1)C(=CN2)CC(=O)N,197.0692,[M+Na],1,143.7,0.532,0.0037,143.7,1,Organic compounds,Organoheterocyclic compounds,Indoles and derivatives,Indoles,4,8
Indole-3-acetate,C10H9NO2,87-51-4,CAS_RN:87-51-4,SEOVTRFCIGRIMH-UHFFFAOYSA-N,SEOVTRFCIGRIMH-UHFFFAOYSA-N,802,C1=CC=C2C(=C1)C(=CN2)CC(=O)O,176.072,[M+H],1,136.4,0.661,0.0049,136.4,1,Organic compounds,Organoheterocyclic compounds,Indoles and derivatives,Indolyl carboxylic acids and derivatives,11,"7, 8"
Indole-3-acetate,C10H9NO2,87-51-4,CAS_RN:87-51-4,SEOVTRFCIGRIMH-UHFFFAOYSA-N,SEOVTRFCIGRIMH-UHFFFAOYSA-N,802,C1=CC=C2C(=C1)C(=CN2)CC(=O)O,198.0532,[M+Na],1,143.6,0.392,0.0027,143.6,1,Organic compounds,Organoheterocyclic compounds,Indoles and derivatives,Indolyl carboxylic acids and derivatives,8,8
Indole-3-ethanol,C10H11NO,526-55-6,CAS_RN:526-55-6,MBBOMCVGYCRMEA-UHFFFAOYSA-N,MBBOMCVGYCRMEA-UHFFFAOYSA-N,10685,C1=CC=C2C(=C1)C(=CN2)CCO,160.0785,[M-H],-1,133,0.942,0.0071,133,1,Organic compounds,Organoheterocyclic compounds,Indoles and derivatives,Indoles,4,8
Indole-3-ethanol,C10H11NO,526-55-6,CAS_RN:526-55-6,MBBOMCVGYCRMEA-UHFFFAOYSA-N,MBBOMCVGYCRMEA-UHFFFAOYSA-N,10685,C1=CC=C2C(=C1)C(=CN2)CCO,162.0912,[M+H],1,133.8,0.3,0.0022,133.8,1,Organic compounds,Organoheterocyclic compounds,Indoles and derivatives,Indoles,4,8
Indole-3-methyl Acetate,C11H11NO2,1912-33-0,CAS_RN:1912-33-0,KTHADMDGDNYQRX-UHFFFAOYSA-N,KTHADMDGDNYQRX-UHFFFAOYSA-N,74706,COC(=O)CC1=CNC2=CC=CC=C21,188.0706,[M-H],-1,141.4,0.674,0.0048,141.4,1,Organic compounds,Organoheterocyclic compounds,Indoles and derivatives,Indolyl carboxylic acids and derivatives,4,8
Indole-3-methyl Acetate,C11H11NO2,1912-33-0,CAS_RN:1912-33-0,KTHADMDGDNYQRX-UHFFFAOYSA-N,KTHADMDGDNYQRX-UHFFFAOYSA-N,74706,COC(=O)CC1=CNC2=CC=CC=C21,190.086,[M+H],1,138.7,0.128,9.00E-04,138.7,1,Organic compounds,Organoheterocyclic compounds,Indoles and derivatives,Indolyl carboxylic acids and derivatives,4,8
Indole-3-methyl Acetate,C11H11NO2,1912-33-0,CAS_RN:1912-33-0,KTHADMDGDNYQRX-UHFFFAOYSA-N,KTHADMDGDNYQRX-UHFFFAOYSA-N,74706,COC(=O)CC1=CNC2=CC=CC=C21,212.0676,[M+Na],1,147.4,0.44,0.003,147.4,1,Organic compounds,Organoheterocyclic compounds,Indoles and derivatives,Indolyl carboxylic acids and derivatives,4,8
Indole-3-pyruvate,C11H9NO3,392-12-1,CAS_RN:392-12-1,RSTKLPZEZYGQPY-UHFFFAOYSA-N,RSTKLPZEZYGQPY-UHFFFAOYSA-N,803,C1=CC=C2C(=C1)C(=CN2)CC(=O)C(=O)O,202.0524,[M-H],-1,137.8,0.3,0.0022,137.8,1,Organic compounds,Organoheterocyclic compounds,Indoles and derivatives,Indolyl carboxylic acids and derivatives,4,8
Indoleacetaldehyde,C10H9NO,20095-27-6,CAS_RN:20095-27-6,WYKPCRCESPDDQX-UHFFFAOYSA-M,AGASQWULIFZUOK-UHFFFAOYSA-N,4385488,C1=CC=C2C(=C1)C(=CN2)CC(O)S(=O)(=O)O,158.0606,[M-H],-1,131,0.602,0.0046,131,1,Organic compounds,Organoheterocyclic compounds,Indoles and derivatives,Indoles,4,8
Indoleacetaldehyde,C10H9NO,20095-27-6,CAS_RN:20095-27-6,WYKPCRCESPDDQX-UHFFFAOYSA-M,AGASQWULIFZUOK-UHFFFAOYSA-N,4385488,C1=CC=C2C(=C1)C(=CN2)CC(O)S(=O)(=O)O,160.075,[M+H],1,132.4,0.098,7.00E-04,132.4,1,Organic compounds,Organoheterocyclic compounds,Indoles and derivatives,Indoles,4,8
Indomethacin,C19H16ClNO4,53-86-1,CAS_RN:53-86-1,CGIGDMFJXJATDK-UHFFFAOYSA-N,CGIGDMFJXJATDK-UHFFFAOYSA-N,3715,CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)O,358.0846,[M+H],1,182.4,1.364,0.0075,182.4,1,Organic compounds,Organoheterocyclic compounds,Indoles and derivatives,Benzoylindoles,3,7
Indomethacin,C19H16ClNO4,53-86-1,CAS_RN:53-86-1,CGIGDMFJXJATDK-UHFFFAOYSA-N,CGIGDMFJXJATDK-UHFFFAOYSA-N,3715,CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)O,380.0666,[M+Na],1,194.7,1.624,0.0083,194.7,1,Organic compounds,Organoheterocyclic compounds,Indoles and derivatives,Benzoylindoles,3,7
Indoxyl Sulfate,C8H6NO4S,2642-37-7,CAS_RN:2642-37-7,MDAWATNFDJIBBD-UHFFFAOYSA-M,BXFFHSIDQOFMLE-UHFFFAOYSA-N,10258,C1=CC=C2C(=C1)C(=CN2)OS(=O)(=O)O,212.0025,[M-H],-1,143.4,0.337,0.0023,143.4,1,Organic compounds,Organic acids and derivatives,Organic sulfonic acids and derivatives,Arylsulfates,4,8
Inosine,C10H12N4O5,58-63-9,CAS_RN:58-63-9,UGQMRVRMYYASKQ-KQYNXXCUSA-N,UGQMRVRMYYASKQ-KQYNXXCUSA-N,135398641,C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O,267.076,[M-H],-1,159.6,1.477,0.0093,159.6,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleosides,NA,7,"7, 8"
Inosine,C10H12N4O5,58-63-9,CAS_RN:58-63-9,UGQMRVRMYYASKQ-KQYNXXCUSA-N,UGQMRVRMYYASKQ-KQYNXXCUSA-N,135398641,C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O,269.0886,[M+H],1,158.2,0.497,0.0031,158.2,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleosides,NA,3,7
Inosine,C10H12N4O5,58-63-9,CAS_RN:58-63-9,UGQMRVRMYYASKQ-KQYNXXCUSA-N,UGQMRVRMYYASKQ-KQYNXXCUSA-N,135398641,C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O,307.043,[M+K],1,170.3,0.096,6.00E-04,170.3,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleosides,NA,4,8
Inosine,C10H12N4O5,58-63-9,CAS_RN:58-63-9,UGQMRVRMYYASKQ-KQYNXXCUSA-N,UGQMRVRMYYASKQ-KQYNXXCUSA-N,135398641,C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O,291.071,[M+Na],1,172.1,2.049,0.0119,172.1,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleosides,NA,7,"7, 8"
Inosine Triphosphate,C10H15N4O14P3,35908-31-7,CAS_RN:35908-31-7,QRGLCGLOQVQVCS-MSQVLRTGSA-K,HAEJPQIATWHALX-KQYNXXCUSA-N,135398643,C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O,528.954,[M-2H+Na],-1,182.7,0.31,0.0017,182.7,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Purine ribonucleotides,4,8
Inosine Triphosphate,C10H15N4O14P3,35908-31-7,CAS_RN:35908-31-7,QRGLCGLOQVQVCS-MSQVLRTGSA-K,HAEJPQIATWHALX-KQYNXXCUSA-N,135398643,C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O,506.9726,[M-H],-1,189.2,0.191,0.001,189.2,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Purine ribonucleotides,4,8
Inosine Triphosphate,C10H15N4O14P3,35908-31-7,CAS_RN:35908-31-7,QRGLCGLOQVQVCS-MSQVLRTGSA-K,HAEJPQIATWHALX-KQYNXXCUSA-N,135398643,C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O,508.988,[M+H],1,193.1,0.988,0.0051,193.1,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Purine ribonucleotides,4,8
Inosine Triphosphate,C10H15N4O14P3,35908-31-7,CAS_RN:35908-31-7,QRGLCGLOQVQVCS-MSQVLRTGSA-K,HAEJPQIATWHALX-KQYNXXCUSA-N,135398643,C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O,530.9692,[M+Na],1,196.8,0.597,0.003,196.8,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Purine ribonucleotides,4,8
Inosine-5'-diphosphate,C10H14N4O11P2,81012-88-6,CAS_RN:81012-88-6,JPXZQMKKFWMMGK-KQYNXXCUSA-K,JPXZQMKKFWMMGK-KQYNXXCUSA-N,135398651,C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O,448.988,[M-2H+Na],-1,180.1,0.34,0.0019,180.1,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Purine ribonucleotides,4,8
Inosine-5'-diphosphate,C10H14N4O11P2,81012-88-6,CAS_RN:81012-88-6,JPXZQMKKFWMMGK-KQYNXXCUSA-K,JPXZQMKKFWMMGK-KQYNXXCUSA-N,135398651,C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O,429.0177,[M+H],1,186.5,0.258,0.0014,186.5,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Purine ribonucleotides,4,8
Inosine-5'-diphosphate,C10H14N4O11P2,81012-88-6,CAS_RN:81012-88-6,JPXZQMKKFWMMGK-KQYNXXCUSA-K,JPXZQMKKFWMMGK-KQYNXXCUSA-N,135398651,C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O,450.9996,[M+Na],1,183.8,0.275,0.0015,183.8,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Purine ribonucleotides,4,8
Inosine-5'-monophosphate,C10H13N4O8P,131-99-7,CAS_RN:131-99-7,GRSZFWQUAKGDAV-KQYNXXCUSA-N,GRSZFWQUAKGDAV-KQYNXXCUSA-N,135398640,C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O,369.0228,[M-2H+Na],-1,166.6,0.267,0.0016,166.6,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Purine ribonucleotides,8,8
Inosine-5'-monophosphate,C10H13N4O8P,131-99-7,CAS_RN:131-99-7,GRSZFWQUAKGDAV-KQYNXXCUSA-N,GRSZFWQUAKGDAV-KQYNXXCUSA-N,135398640,C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O,347.0434,[M-H],-1,171.4,0.309,0.0018,171.4,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Purine ribonucleotides,8,8
Inosine-5'-monophosphate,C10H13N4O8P,131-99-7,CAS_RN:131-99-7,GRSZFWQUAKGDAV-KQYNXXCUSA-N,GRSZFWQUAKGDAV-KQYNXXCUSA-N,135398640,C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O,349.0532,[M+H],1,174.9,1.048,0.006,174.9,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Purine ribonucleotides,11,"7, 8"
Inosine-5'-monophosphate,C10H13N4O8P,131-99-7,CAS_RN:131-99-7,GRSZFWQUAKGDAV-KQYNXXCUSA-N,GRSZFWQUAKGDAV-KQYNXXCUSA-N,135398640,C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O,371.0353,[M+Na],1,171.5,1.306,0.0076,171.5,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Purine ribonucleotides,11,"7, 8"
Isobutyrylamino Acetic Acid,C6H11NO3,15926-18-8,CAS_RN:15926-18-8,DCICDMMXFIELDF-UHFFFAOYSA-N,DCICDMMXFIELDF-UHFFFAOYSA-N,10855600,CC(C)C(=O)NCC(=O)O,144.0661,[M-H],-1,140.7,0.53,0.0038,140.7,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",3,7
Isocitrate,C6H8O7,1637-73-6,CAS_RN:1637-73-6,HWMVXEKEEAIYGB-UHFFFAOYSA-K,ODBLHEXUDAPZAU-UHFFFAOYSA-N,1198,C(C(C(C(=O)O)O)C(=O)O)C(=O)O,213.0063,[M-2H+Na],-1,136.5,0.377,0.0028,136.5,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,Tricarboxylic acids and derivatives,4,8
Isocitrate,C6H8O7,1637-73-5,CAS_RN:1637-73-5,HWMVXEKEEAIYGB-UHFFFAOYSA-K,ODBLHEXUDAPZAU-UHFFFAOYSA-N,1198,C(C(C(C(=O)O)O)C(=O)O)C(=O)O,191.0192,[M-H],-1,127.3,0.618,0.0049,127.3,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,Tricarboxylic acids and derivatives,4,8
Isocitrate,C6H8O7,1637-73-5,CAS_RN:1637-73-5,HWMVXEKEEAIYGB-UHFFFAOYSA-K,ODBLHEXUDAPZAU-UHFFFAOYSA-N,1198,C(C(C(C(=O)O)O)C(=O)O)C(=O)O,215.0168,[M+Na],1,142.8,0.183,0.0013,142.8,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,N-phenylureas,4,8
Isoliquiritigenin,C15H12O4,961-29-5,CAS_RN:961-29-5,DXDRHHKMWQZJHT-FPYGCLRLSA-N,DXDRHHKMWQZJHT-FPYGCLRLSA-N,638278,C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2)O)O)O,255.0657,[M-H],-1,163.7,0.704,0.0043,163.7,1,Organic compounds,Phenylpropanoids and polyketides,"Linear 1,3-diarylpropanoids",Chalcones and dihydrochalcones,3,7
Isoliquiritigenin,C15H12O4,961-29-5,CAS_RN:961-29-5,DXDRHHKMWQZJHT-FPYGCLRLSA-N,DXDRHHKMWQZJHT-FPYGCLRLSA-N,638278,C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2)O)O)O,257.0814,[M+H],1,164,0.714,0.0044,164,1,Organic compounds,Phenylpropanoids and polyketides,"Linear 1,3-diarylpropanoids",Chalcones and dihydrochalcones,3,7
Isoliquiritigenin,C15H12O4,961-29-5,CAS_RN:961-29-5,DXDRHHKMWQZJHT-FPYGCLRLSA-N,DXDRHHKMWQZJHT-FPYGCLRLSA-N,638278,C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2)O)O)O,279.0633,[M+Na],1,186.2,1.002,0.0054,186.2,1,Organic compounds,Phenylpropanoids and polyketides,"Linear 1,3-diarylpropanoids",Chalcones and dihydrochalcones,3,7
Isomaltose,C12H22O11,499-40-1,CAS_RN:499-40-1,DLRVVLDZNNYCBX-RTPHMHGBSA-N,DLRVVLDZNNYCBX-RTPHMHGBSA-N,439193,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,341.1084,[M-H],-1,180.1,0.265,0.0015,180.1,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,3,7
Isorhamnetin,C16H12O7,480-19-3,CAS_RN:480-19-3,IZQSVPBOUDKVDZ-UHFFFAOYSA-N,IZQSVPBOUDKVDZ-UHFFFAOYSA-N,5281654,COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O,315.0505,[M-H],-1,174,0.289,0.0017,174,1,Organic compounds,Phenylpropanoids and polyketides,Flavonoids,Flavones,3,7
Isorhamnetin,C16H12O7,480-19-3,CAS_RN:480-19-3,IZQSVPBOUDKVDZ-UHFFFAOYSA-N,IZQSVPBOUDKVDZ-UHFFFAOYSA-N,5281654,COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O,317.0661,[M+H],1,171.9,0.747,0.0043,171.9,1,Organic compounds,Phenylpropanoids and polyketides,Flavonoids,Flavones,3,7
Isorhamnetin,C16H12O7,480-19-3,CAS_RN:480-19-3,IZQSVPBOUDKVDZ-UHFFFAOYSA-N,IZQSVPBOUDKVDZ-UHFFFAOYSA-N,5281654,COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O,339.0481,[M+Na],1,194.7,0.619,0.0032,194.7,1,Organic compounds,Phenylpropanoids and polyketides,Flavonoids,Flavones,3,7
Itaconate,C5H6O4,97-65-4,CAS_RN:97-65-4,LVHBHZANLOWSRM-UHFFFAOYSA-N,LVHBHZANLOWSRM-UHFFFAOYSA-N,811,C=C(CC(=O)O)C(=O)O,129.0192,[M-H],-1,119.1,0.835,0.007,119.1,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,4,8
Itaconate,C5H6O4,97-65-4,CAS_RN:97-65-4,LVHBHZANLOWSRM-UHFFFAOYSA-N,LVHBHZANLOWSRM-UHFFFAOYSA-N,811,C=C(CC(=O)O)C(=O)O,153.0154,[M+Na],1,131.9,0.434,0.0033,131.9,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,4,8
Juglone,C10H6O3,481-39-0,CAS_RN:481-39-0,KQPYUDDGWXQXHS-UHFFFAOYSA-N,KQPYUDDGWXQXHS-UHFFFAOYSA-N,3806,C1=CC2=C(C(=O)C=CC2=O)C(=C1)O,173.0239,[M-H],-1,130.8,0.174,0.0013,130.8,1,Organic compounds,Benzenoids,Naphthalenes,Naphthoquinones,3,7
Kaempferol,C15H10O6,520-18-3,CAS_RN:520-18-3,IYRMWMYZSQPJKC-UHFFFAOYSA-N,IYRMWMYZSQPJKC-UHFFFAOYSA-N,5280863,C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O,285.0399,[M-H],-1,165.4,0.667,0.004,165.4,1,Organic compounds,Phenylpropanoids and polyketides,Flavonoids,Flavones,3,7
Kaempferol,C15H10O6,520-18-3,CAS_RN:520-18-3,IYRMWMYZSQPJKC-UHFFFAOYSA-N,IYRMWMYZSQPJKC-UHFFFAOYSA-N,5280863,C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O,287.0556,[M+H],1,164.9,0.374,0.0023,164.9,1,Organic compounds,Phenylpropanoids and polyketides,Flavonoids,Flavones,3,7
Kaempferol,C15H10O6,520-18-3,CAS_RN:520-18-3,IYRMWMYZSQPJKC-UHFFFAOYSA-N,IYRMWMYZSQPJKC-UHFFFAOYSA-N,5280863,C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O,309.0375,[M+Na],1,186,0.4,0.0022,186,1,Organic compounds,Phenylpropanoids and polyketides,Flavonoids,Flavones,3,7
Kynurenate,C10H7NO3,492-27-3,CAS_RN:492-27-3,HCZHHEIFKROPDY-UHFFFAOYSA-N,HCZHHEIFKROPDY-UHFFFAOYSA-N,3845,C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O,188.0365,[M-H],-1,135.3,1.541,0.0114,135.3,1,Organic compounds,Organoheterocyclic compounds,Quinolines and derivatives,Quinoline carboxylic acids,7,"7, 8"
Kynurenate,C10H7NO3,492-27-3,CAS_RN:492-27-3,HCZHHEIFKROPDY-UHFFFAOYSA-N,HCZHHEIFKROPDY-UHFFFAOYSA-N,3845,C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O,190.0497,[M+H],1,136.6,0.126,9.00E-04,136.6,1,Organic compounds,Organoheterocyclic compounds,Quinolines and derivatives,Quinoline carboxylic acids,4,8
Kynurenate,C10H7NO3,492-27-3,CAS_RN:492-27-3,HCZHHEIFKROPDY-UHFFFAOYSA-N,HCZHHEIFKROPDY-UHFFFAOYSA-N,3845,C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O,212.0312,[M+Na],1,151.2,0.189,0.0013,151.2,1,Organic compounds,Organoheterocyclic compounds,Quinolines and derivatives,Quinoline carboxylic acids,4,8
L-(-)-Malate,C4H6O5,97-67-6,CAS_RN:97-67-6,BJEPYKJPYRNKOW-REOHCLBHSA-N,BJEPYKJPYRNKOW-REOHCLBHSA-N,222656,C([C@@H](C(=O)O)O)C(=O)O,133.0147,[M-H],-1,116.3,0.838,0.0072,116.3,1,Organic compounds,Organic acids and derivatives,Hydroxy acids and derivatives,Beta hydroxy acids and derivatives,4,8
L-(+)-Lactic Acid,C3H6O3,79-33-4,CAS_RN:79-33-4,JVTAAEKCZFNVCJ-UHFFFAOYSA-N,JVTAAEKCZFNVCJ-UHFFFAOYSA-N,612,CC(C(=O)O)O,89.0239,[M-H],-1,151.9,1.071,0.0071,151.9,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",3,7
L-(+)-Tartartic Acid,C4H6O6,87-69-4,CAS_RN:87-69-4,FEWJPZIEWOKRBE-JCYAYHJZSA-N,FEWJPZIEWOKRBE-JCYAYHJZSA-N,444305,[C@@H]([C@H](C(=O)O)O)(C(=O)O)O,149.0097,[M-H],-1,118.3,0.911,0.0077,118.3,1,Organic compounds,Organic acids and derivatives,Hydroxy acids and derivatives,Beta hydroxy acids and derivatives,4,8
L-allo-Isoleucine,C6H13NO2,1509-34-8,CAS_RN:1509-34-8,AGPKZVBTJJNPAG-UHNVWZDZSA-N,AGPKZVBTJJNPAG-UHNVWZDZSA-N,99288,CC[C@@H](C)[C@@H](C(=O)O)N,130.0868,[M-H],-1,133.4,1.097,0.0082,133.4,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,"4, 7"
L-alpha-Aminoadipate,C6H11NO4,542-32-5,CAS_RN:542-32-5,OYIFNHCXNCRBQI-BYPYZUCNSA-N,OYIFNHCXNCRBQI-BYPYZUCNSA-N,92136,C(C[C@@H](C(=O)O)N)CC(=O)O,182.0431,[M-2H+Na],-1,134.3,0.668,0.005,134.3,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
L-alpha-Aminoadipate,C6H11NO4,542-32-5,CAS_RN:542-32-5,OYIFNHCXNCRBQI-BYPYZUCNSA-N,OYIFNHCXNCRBQI-BYPYZUCNSA-N,92136,C(C[C@@H](C(=O)O)N)CC(=O)O,160.0613,[M-H],-1,130.8,1.032,0.0079,130.8,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",7,"7, 8"
L-alpha-Aminoadipate,C6H11NO4,542-32-5,CAS_RN:542-32-5,OYIFNHCXNCRBQI-BYPYZUCNSA-N,OYIFNHCXNCRBQI-BYPYZUCNSA-N,92136,C(C[C@@H](C(=O)O)N)CC(=O)O,162.0747,[M+H],1,135,0.574,0.0043,135,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",7,"7, 8"
L-alpha-Aminoadipate,C6H11NO4,542-32-5,CAS_RN:542-32-5,OYIFNHCXNCRBQI-BYPYZUCNSA-N,OYIFNHCXNCRBQI-BYPYZUCNSA-N,92136,C(C[C@@H](C(=O)O)N)CC(=O)O,184.0568,[M+Na],1,140.1,1.22,0.0087,140.1,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",7,"7, 8"
L-Arginine,C6H14N4O2,74-79-4,CAS_RN:74-79-4,ODKSFYDXXFIFQN-BYPYZUCNSA-N,ODKSFYDXXFIFQN-BYPYZUCNSA-N,6322,C(C[C@@H](C(=O)O)N)CN=C(N)N,173.1039,[M-H],-1,137.2,0.698,0.0051,137.2,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",7,"7, 8"
L-Arginine,C6H14N4O2,74-79-3,CAS_RN:74-79-3,ODKSFYDXXFIFQN-BYPYZUCNSA-N,ODKSFYDXXFIFQN-BYPYZUCNSA-N,6322,C(C[C@@H](C(=O)O)N)CN=C(N)N,173.1044,[M-H],-1,137.6,0.521,0.0038,137.6,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",6,6
L-Arginine,C6H14N4O2,74-79-7,CAS_RN:74-79-7,ODKSFYDXXFIFQN-BYPYZUCNSA-N,ODKSFYDXXFIFQN-BYPYZUCNSA-N,6322,C(C[C@@H](C(=O)O)N)CN=C(N)N,175.1174,[M+H],1,136.3,0.593,0.0044,136.3,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",7,"7, 8"
L-Arginine,C6H14N4O2,74-79-6,CAS_RN:74-79-6,ODKSFYDXXFIFQN-BYPYZUCNSA-N,ODKSFYDXXFIFQN-BYPYZUCNSA-N,6322,C(C[C@@H](C(=O)O)N)CN=C(N)N,175.119,[M+H],1,136.6,0.217,0.0016,136.6,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",6,6
L-Arginine,C6H14N4O2,74-79-9,CAS_RN:74-79-9,ODKSFYDXXFIFQN-BYPYZUCNSA-N,ODKSFYDXXFIFQN-BYPYZUCNSA-N,6322,C(C[C@@H](C(=O)O)N)CN=C(N)N,197.1,[M+Na],1,147.9,1.029,0.007,147.9,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",7,8
L-Ascorbic Acid,C6H8O6,50-81-7,CAS_RN:50-81-7,CIWBSHSKHKDKBQ-JLAZNSOCSA-N,CIWBSHSKHKDKBQ-JLAZNSOCSA-N,54670067,C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O,175.0261,[M-H],-1,127.9,0.311,0.0024,127.9,1,Organic compounds,Organoheterocyclic compounds,Dihydrofurans,Furanones,4,8
L-Ascorbic Acid,C6H8O6,50-81-7,CAS_RN:50-81-7,CIWBSHSKHKDKBQ-JLAZNSOCSA-N,CIWBSHSKHKDKBQ-JLAZNSOCSA-N,54670067,C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O,199.0218,[M+Na],1,141.6,0.1,7.00E-04,141.6,1,Organic compounds,Organoheterocyclic compounds,Dihydrofurans,Furanones,3,8
L-Asparagine,C4H8N2O3,70-47-3,CAS_RN:70-47-3,DCXYFEDJOCDNAF-REOHCLBHSA-N,DCXYFEDJOCDNAF-REOHCLBHSA-N,6267,C([C@@H](C(=O)O)N)C(=O)N,131.0467,[M-H],-1,124.2,2.507,0.0202,124.2,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",7,"7, 8"
L-Asparagine,C4H8N2O3,70-47-3,CAS_RN:70-47-3,DCXYFEDJOCDNAF-REOHCLBHSA-N,DCXYFEDJOCDNAF-REOHCLBHSA-N,6267,C([C@@H](C(=O)O)N)C(=O)N,133.0613,[M+H],1,130.7,0.692,0.0053,130.7,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",3,7
L-Asparagine,C4H8N2O3,70-47-3,CAS_RN:70-47-3,DCXYFEDJOCDNAF-REOHCLBHSA-N,DCXYFEDJOCDNAF-REOHCLBHSA-N,6267,C([C@@H](C(=O)O)N)C(=O)N,155.0421,[M+Na],1,129.3,0.356,0.0028,129.3,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,"7, 8"
L-Aspartic Acid,C4H7NO4,56-84-8,CAS_RN:56-84-8,CKLJMWTZIZZHCS-REOHCLBHSA-N,CKLJMWTZIZZHCS-REOHCLBHSA-N,5960,C([C@@H](C(=O)O)N)C(=O)O,132.0302,[M-H],-1,119.8,0.723,0.006,119.8,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",6,6
L-Aspartic Acid,C4H7NO4,56-84-8,CAS_RN:56-84-8,CKLJMWTZIZZHCS-REOHCLBHSA-N,CKLJMWTZIZZHCS-REOHCLBHSA-N,5960,C([C@@H](C(=O)O)N)C(=O)O,132.0312,[M-H],-1,120.1,1.567,0.013,120.1,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",7,"7, 8"
L-Carnitine,C7H15NO3,6645-46-1,CAS_RN:6645-46-1,JXXCENBLGFBQJM-UHFFFAOYSA-N,PHIQHXFUZVPYII-UHFFFAOYSA-O,85,C[N+](C)(C)CC(CC(=O)O)O,162.1118,[M+H],1,132.9,0.171,0.0013,132.9,1,Organic compounds,Organic nitrogen compounds,Organonitrogen compounds,Quaternary ammonium salts,4,8
L-Cystathionine,C7H14N2O4S,56-88-2,CAS_RN:56-88-2,ILRYLPWNYFXEMH-WHFBIAKZSA-N,ILRYLPWNYFXEMH-WHFBIAKZSA-N,439258,C(CSC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N,243.042,[M-2H+Na],-1,144.8,0.346,0.0024,144.8,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
L-Cystathionine,C7H14N2O4S,56-88-2,CAS_RN:56-88-2,ILRYLPWNYFXEMH-WHFBIAKZSA-N,ILRYLPWNYFXEMH-WHFBIAKZSA-N,439258,C(CSC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N,221.0598,[M-H],-1,142.1,0.387,0.0027,142.1,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
L-Cystathionine,C7H14N2O4S,56-88-2,CAS_RN:56-88-2,ILRYLPWNYFXEMH-WHFBIAKZSA-N,ILRYLPWNYFXEMH-WHFBIAKZSA-N,439258,C(CSC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N,223.0732,[M+H],1,147.4,0.191,0.0013,147.4,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
L-Cystathionine,C7H14N2O4S,56-88-2,CAS_RN:56-88-2,ILRYLPWNYFXEMH-WHFBIAKZSA-N,ILRYLPWNYFXEMH-WHFBIAKZSA-N,439258,C(CSC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N,245.0543,[M+Na],1,147.2,0.236,0.0016,147.2,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
L-Cysteine,C3H7NO2S,52-90-4,CAS_RN:52-90-4,XUJNEKJLAYXESH-REOHCLBHSA-N,XUJNEKJLAYXESH-REOHCLBHSA-N,5862,C([C@@H](C(=O)O)N)S,120.0119,[M-H],-1,144,0.1,7.00E-04,144,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",3,7
L-Cysteine,C3H7NO2S,52-90-4,CAS_RN:52-90-4,XUJNEKJLAYXESH-REOHCLBHSA-N,XUJNEKJLAYXESH-REOHCLBHSA-N,5862,C([C@@H](C(=O)O)N)S,122.0276,[M+H],1,148.6,0.386,0.0026,148.6,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",3,7
L-Cysteine,C3H7NO2S,52-90-4,CAS_RN:52-90-4,XUJNEKJLAYXESH-REOHCLBHSA-N,XUJNEKJLAYXESH-REOHCLBHSA-N,5862,C([C@@H](C(=O)O)N)S,144.0095,[M+Na],1,150.4,0.448,0.003,150.4,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",3,7
L-Cystine,C6H12N2O4S2,56-89-3,CAS_RN:56-89-3,LEVWYRKDKASIDU-IMJSIDKUSA-N,LEVWYRKDKASIDU-IMJSIDKUSA-N,67678,C([C@@H](C(=O)O)N)SSC[C@@H](C(=O)O)N,260.9999,[M-2H+Na],-1,147.3,0.171,0.0012,147.3,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
L-Cystine,C6H12N2O4S2,56-89-3,CAS_RN:56-89-3,LEVWYRKDKASIDU-IMJSIDKUSA-N,LEVWYRKDKASIDU-IMJSIDKUSA-N,67678,C([C@@H](C(=O)O)N)SSC[C@@H](C(=O)O)N,239.0177,[M-H],-1,143.3,0.603,0.0042,143.3,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
L-Cystine,C6H12N2O4S2,56-89-3,CAS_RN:56-89-3,LEVWYRKDKASIDU-IMJSIDKUSA-N,LEVWYRKDKASIDU-IMJSIDKUSA-N,67678,C([C@@H](C(=O)O)N)SSC[C@@H](C(=O)O)N,239.0166,[M-H],-1,144,0.446,0.0031,144,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",6,6
L-Cystine,C6H12N2O4S2,56-89-3,CAS_RN:56-89-3,LEVWYRKDKASIDU-IMJSIDKUSA-N,LEVWYRKDKASIDU-IMJSIDKUSA-N,67678,C([C@@H](C(=O)O)N)SSC[C@@H](C(=O)O)N,241.0318,[M+H],1,149.1,0.591,0.004,149.1,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
L-Cystine,C6H12N2O4S2,56-89-3,CAS_RN:56-89-3,LEVWYRKDKASIDU-IMJSIDKUSA-N,LEVWYRKDKASIDU-IMJSIDKUSA-N,67678,C([C@@H](C(=O)O)N)SSC[C@@H](C(=O)O)N,241.0311,[M+H],1,149.8,0.33,0.0022,149.8,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",6,6
L-Cystine,C6H12N2O4S2,56-89-3,CAS_RN:56-89-3,LEVWYRKDKASIDU-IMJSIDKUSA-N,LEVWYRKDKASIDU-IMJSIDKUSA-N,67678,C([C@@H](C(=O)O)N)SSC[C@@H](C(=O)O)N,263.0121,[M+Na],1,151.1,0.206,0.0014,151.1,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
L-Cystine,C6H12N2O4S2,56-89-3,CAS_RN:56-89-3,LEVWYRKDKASIDU-IMJSIDKUSA-N,LEVWYRKDKASIDU-IMJSIDKUSA-N,67678,C([C@@H](C(=O)O)N)SSC[C@@H](C(=O)O)N,263.0131,[M+Na],1,151.5,0.32,0.0021,151.5,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",6,6
L-Glutamic Acid,C5H9NO4,56-86-0,CAS_RN:56-86-0,WHUUTDBJXJRKMK-VKHMYHEASA-N,WHUUTDBJXJRKMK-VKHMYHEASA-N,33032,C(CC(=O)O)[C@@H](C(=O)O)N,168.0289,[M-2H+Na],-1,132,0.432,0.0033,132,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
L-Glutamic Acid,C5H9NO4,56-86-0,CAS_RN:56-86-0,WHUUTDBJXJRKMK-VKHMYHEASA-N,WHUUTDBJXJRKMK-VKHMYHEASA-N,33032,C(CC(=O)O)[C@@H](C(=O)O)N,146.0459,[M-H],-1,125.1,0.65,0.0052,125.1,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",6,6
L-Glutamic Acid,C5H9NO4,56-86-0,CAS_RN:56-86-0,WHUUTDBJXJRKMK-VKHMYHEASA-N,WHUUTDBJXJRKMK-VKHMYHEASA-N,33032,C(CC(=O)O)[C@@H](C(=O)O)N,146.0473,[M-H],-1,125.2,1.468,0.0117,125.2,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",7,"7, 8"
L-Glutamic Acid,C5H9NO4,56-86-0,CAS_RN:56-86-0,WHUUTDBJXJRKMK-VKHMYHEASA-N,WHUUTDBJXJRKMK-VKHMYHEASA-N,33032,C(CC(=O)O)[C@@H](C(=O)O)N,148.0599,[M+H],1,130.9,0.721,0.0055,130.9,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",7,"7, 8"
L-Glutamic Acid,C5H9NO4,56-86-0,CAS_RN:56-86-0,WHUUTDBJXJRKMK-VKHMYHEASA-N,WHUUTDBJXJRKMK-VKHMYHEASA-N,33032,C(CC(=O)O)[C@@H](C(=O)O)N,186.016,[M+K],1,149.3,1.271,0.0085,149.3,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
L-Glutamic Acid,C5H9NO4,56-86-0,CAS_RN:56-86-0,WHUUTDBJXJRKMK-VKHMYHEASA-N,WHUUTDBJXJRKMK-VKHMYHEASA-N,33032,C(CC(=O)O)[C@@H](C(=O)O)N,170.0429,[M+Na],1,142.4,0.144,0.001,142.4,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",3,7
L-Gulonolactone,C6H10O6,1128-23-0,CAS_RN:1128-23-0,SXZYCXMUPBBULW-SKNVOMKLSA-N,SXZYCXMUPBBULW-SKNVOMKLSA-N,439373,C([C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O)O,177.0396,[M-H],-1,129.9,0.631,0.0049,129.9,1,Organic compounds,Organoheterocyclic compounds,Lactones,Gamma butyrolactones,4,8
L-Gulonolactone,C6H10O6,1128-23-0,CAS_RN:1128-23-0,SXZYCXMUPBBULW-SKNVOMKLSA-N,SXZYCXMUPBBULW-SKNVOMKLSA-N,439373,C([C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O)O,195.0509,[M-H+H2O],-1,133.7,0.405,0.003,133.7,2,Organic compounds,Organoheterocyclic compounds,Lactones,Gamma butyrolactones,4,8
L-Gulonolactone,C6H10O6,1128-23-0,CAS_RN:1128-23-0,SXZYCXMUPBBULW-SKNVOMKLSA-N,SXZYCXMUPBBULW-SKNVOMKLSA-N,439373,C([C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O)O,201.0368,[M+Na],1,140.9,0.116,8.00E-04,140.9,1,Organic compounds,Organoheterocyclic compounds,Lactones,Gamma butyrolactones,4,8
L-Histidine,C6H9N3O2,71-00-1,CAS_RN:71-00-1,HNDVDQJCIGZPNO-YFKPBYRVSA-N,HNDVDQJCIGZPNO-YFKPBYRVSA-N,6274,C1=C(NC=N1)C[C@@H](C(=O)O)N,154.0616,[M-H],-1,128.9,0.682,0.0053,128.9,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",11,"7, 8"
L-Histidine,C6H9N3O2,71-00-1,CAS_RN:71-00-1,HNDVDQJCIGZPNO-YFKPBYRVSA-N,HNDVDQJCIGZPNO-YFKPBYRVSA-N,6274,C1=C(NC=N1)C[C@@H](C(=O)O)N,154.0622,[M-H],-1,129.4,0.648,0.005,129.4,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",6,6
L-Histidine,C6H9N3O2,71-00-1,CAS_RN:71-00-1,HNDVDQJCIGZPNO-YFKPBYRVSA-N,HNDVDQJCIGZPNO-YFKPBYRVSA-N,6274,C1=C(NC=N1)C[C@@H](C(=O)O)N,156.0774,[M+H],1,131.9,0.39,0.003,131.9,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",11,"7, 8"
L-Histidine,C6H9N3O2,71-00-1,CAS_RN:71-00-1,HNDVDQJCIGZPNO-YFKPBYRVSA-N,HNDVDQJCIGZPNO-YFKPBYRVSA-N,6274,C1=C(NC=N1)C[C@@H](C(=O)O)N,156.0768,[M+H],1,132.3,0.448,0.0034,132.3,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",6,6
L-Histidine,C6H9N3O2,71-00-1,CAS_RN:71-00-1,HNDVDQJCIGZPNO-YFKPBYRVSA-N,HNDVDQJCIGZPNO-YFKPBYRVSA-N,6274,C1=C(NC=N1)C[C@@H](C(=O)O)N,178.0586,[M+Na],1,134.7,0.616,0.0046,134.7,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",11,"7, 8"
L-Histidine,C6H9N3O2,71-00-1,CAS_RN:71-00-1,HNDVDQJCIGZPNO-YFKPBYRVSA-N,HNDVDQJCIGZPNO-YFKPBYRVSA-N,6274,C1=C(NC=N1)C[C@@H](C(=O)O)N,178.0587,[M+Na],1,134.9,0.727,0.0054,134.9,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",6,6
L-Histidine Monohydrocholride Monohydrate,C6H9N3O2,5934-29-2,CAS_RN:5934-29-2,CMXXUDSWGMGYLZ-XRIGFGBMSA-N,HNDVDQJCIGZPNO-YFKPBYRVSA-N,6274,C1=C(NC=N1)C[C@@H](C(=O)O)N,154.0616,[M-H],-1,128.6,0.521,0.0041,128.6,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",8,8
L-Histidine Monohydrocholride Monohydrate,C6H9N3O2,5934-29-2,CAS_RN:5934-29-2,CMXXUDSWGMGYLZ-XRIGFGBMSA-N,HNDVDQJCIGZPNO-YFKPBYRVSA-N,6274,C1=C(NC=N1)C[C@@H](C(=O)O)N,156.0774,[M+H],1,132,0.329,0.0025,132,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",8,8
L-Histidine Monohydrocholride Monohydrate,C6H9N3O2,5934-29-2,CAS_RN:5934-29-2,CMXXUDSWGMGYLZ-XRIGFGBMSA-N,HNDVDQJCIGZPNO-YFKPBYRVSA-N,6274,C1=C(NC=N1)C[C@@H](C(=O)O)N,178.0586,[M+Na],1,134.9,0.453,0.0034,134.9,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",8,8
L-Isoleucine,C6H13NO2,73-32-5,CAS_RN:73-32-5,AGPKZVBTJJNPAG-WHFBIAKZSA-N,AGPKZVBTJJNPAG-WHFBIAKZSA-N,6306,CC[C@H](C)[C@@H](C(=O)O)N,130.0874,[M-H],-1,130.6,0.798,0.0061,130.6,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",6,6
L-Isoleucine,C6H13NO2,73-32-5,CAS_RN:73-32-5,AGPKZVBTJJNPAG-WHFBIAKZSA-N,AGPKZVBTJJNPAG-WHFBIAKZSA-N,6306,CC[C@H](C)[C@@H](C(=O)O)N,130.0868,[M-H],-1,132.4,3.611,0.0273,132.4,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",8,"4, 7, 8"
L-Isoleucine,C6H13NO2,73-32-5,CAS_RN:73-32-5,AGPKZVBTJJNPAG-WHFBIAKZSA-N,AGPKZVBTJJNPAG-WHFBIAKZSA-N,6306,CC[C@H](C)[C@@H](C(=O)O)N,132.1019,[M+H],1,133.3,0.512,0.0038,133.3,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",6,6
L-Isoleucine,C6H13NO2,73-32-5,CAS_RN:73-32-5,AGPKZVBTJJNPAG-WHFBIAKZSA-N,AGPKZVBTJJNPAG-WHFBIAKZSA-N,6306,CC[C@H](C)[C@@H](C(=O)O)N,132.1024,[M+H],1,134.3,1.564,0.0116,134.3,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",8,"4, 7, 8"
L-Kynurenine,C10H12N2O3,2922-83-0,CAS_RN:2922-83-0,YGPSJZOEDVAXAB-QMMMGPOBSA-N,YGPSJZOEDVAXAB-QMMMGPOBSA-N,161166,C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N,209.0908,[M+H],1,149.8,0.294,0.002,149.8,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbonyl compounds,4,8
L-Kynurenine,C10H12N2O3,2922-83-0,CAS_RN:2922-83-0,YGPSJZOEDVAXAB-QMMMGPOBSA-N,YGPSJZOEDVAXAB-QMMMGPOBSA-N,161166,C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N,231.0737,[M+Na],1,153.3,0.419,0.0027,153.3,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbonyl compounds,4,8
L-Leucine,C6H13NO2,61-90-5,CAS_RN:61-90-5,ROHFNLRQFUQHCH-YFKPBYRVSA-N,ROHFNLRQFUQHCH-YFKPBYRVSA-N,6106,CC(C)C[C@@H](C(=O)O)N,130.0874,[M-H],-1,131.8,0.748,0.0057,131.8,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",6,6
L-Leucine,C6H13NO2,61-90-5,CAS_RN:61-90-5,ROHFNLRQFUQHCH-YFKPBYRVSA-N,ROHFNLRQFUQHCH-YFKPBYRVSA-N,6106,CC(C)C[C@@H](C(=O)O)N,132.1024,[M+H],1,134.7,0.719,0.0053,134.7,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,"4, 7"
L-Leucine,C6H13NO2,61-90-5,CAS_RN:61-90-5,ROHFNLRQFUQHCH-YFKPBYRVSA-N,ROHFNLRQFUQHCH-YFKPBYRVSA-N,6106,CC(C)C[C@@H](C(=O)O)N,132.1019,[M+H],1,135.1,0.539,0.004,135.1,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",6,6
L-Lysine,C6H14N2O2,56-87-1,CAS_RN:56-87-1,KDXKERNSBIXSRK-YFKPBYRVSA-N,KDXKERNSBIXSRK-YFKPBYRVSA-N,5962,C(CCN)C[C@@H](C(=O)O)N,145.0987,[M-H],-1,135.9,3.517,0.0259,135.9,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",11,"7, 8"
L-Lysine,C6H14N2O2,56-87-1,CAS_RN:56-87-1,KDXKERNSBIXSRK-YFKPBYRVSA-N,KDXKERNSBIXSRK-YFKPBYRVSA-N,5962,C(CCN)C[C@@H](C(=O)O)N,147.1123,[M+H],1,131.1,0.312,0.0024,131.1,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",11,"7, 8"
L-Lysine,C6H14N2O2,56-87-1,CAS_RN:56-87-1,KDXKERNSBIXSRK-YFKPBYRVSA-N,KDXKERNSBIXSRK-YFKPBYRVSA-N,5962,C(CCN)C[C@@H](C(=O)O)N,147.1128,[M+H],1,131.5,0.44,0.0033,131.5,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",5,6
L-Lysine,C6H14N2O2,56-87-1,CAS_RN:56-87-1,KDXKERNSBIXSRK-YFKPBYRVSA-N,KDXKERNSBIXSRK-YFKPBYRVSA-N,5962,C(CCN)C[C@@H](C(=O)O)N,169.0939,[M+Na],1,135.2,0.556,0.0041,135.2,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
L-Methionine,C5H11NO2S,63-68-3,CAS_RN:63-68-3,FFEARJCKVFRZRR-BYPYZUCNSA-N,FFEARJCKVFRZRR-BYPYZUCNSA-N,6137,CSCC[C@@H](C(=O)O)N,148.0432,[M-H],-1,140.5,10.345,0.0736,140.5,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",7,"7, 8"
L-Methionine,C5H11NO2S,63-68-3,CAS_RN:63-68-3,FFEARJCKVFRZRR-BYPYZUCNSA-N,FFEARJCKVFRZRR-BYPYZUCNSA-N,6137,CSCC[C@@H](C(=O)O)N,150.0589,[M+H],1,132.9,0.696,0.0052,132.9,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",7,"7, 8"
L-Methionine,C5H11NO2S,63-68-3,CAS_RN:63-68-3,FFEARJCKVFRZRR-BYPYZUCNSA-N,FFEARJCKVFRZRR-BYPYZUCNSA-N,6137,CSCC[C@@H](C(=O)O)N,150.0583,[M+H],1,133.6,0.699,0.0052,133.6,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",6,6
L-Norleucine,C6H13NO2,327-57-1,CAS_RN:327-57-1,LRQKBLKVPFOOQJ-YFKPBYRVSA-N,LRQKBLKVPFOOQJ-YFKPBYRVSA-N,21236,CCCC[C@@H](C(=O)O)N,130.0875,[M-H],-1,132.2,0.395,0.003,132.2,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
L-Norleucine,C6H13NO2,327-57-1,CAS_RN:327-57-1,LRQKBLKVPFOOQJ-YFKPBYRVSA-N,LRQKBLKVPFOOQJ-YFKPBYRVSA-N,21236,CCCC[C@@H](C(=O)O)N,132.1024,[M+H],1,136.4,0.475,0.0035,136.4,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",5,"4, 8"
L-Ornithine Monohydrochloride,C5H12N2O2,3184-13-2,CAS_RN:3184-13-2,AHLPHDHHMVZTML-UHFFFAOYSA-N,AHLPHDHHMVZTML-UHFFFAOYSA-N,389,C(CC(C(=O)O)N)CN,131.082,[M-H],-1,136.3,0.306,0.0022,136.3,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",3,"7, 8"
L-Ornithine Monohydrochloride,C5H12N2O2,3184-13-2,CAS_RN:3184-13-2,AHLPHDHHMVZTML-UHFFFAOYSA-N,AHLPHDHHMVZTML-UHFFFAOYSA-N,389,C(CC(C(=O)O)N)CN,133.0977,[M+H],1,128.1,1.009,0.0079,128.1,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",7,7
L-Phenylalanine,C9H11NO2,63-91-2,CAS_RN:63-91-2,COLNVLDHVKWLRT-QMMMGPOBSA-N,COLNVLDHVKWLRT-QMMMGPOBSA-N,6140,C1=CC=C(C=C1)C[C@@H](C(=O)O)N,164.0712,[M-H],-1,140.1,0.75,0.0054,140.1,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",7,"7, 8"
L-Phenylalanine,C9H11NO2,63-91-2,CAS_RN:63-91-2,COLNVLDHVKWLRT-QMMMGPOBSA-N,COLNVLDHVKWLRT-QMMMGPOBSA-N,6140,C1=CC=C(C=C1)C[C@@H](C(=O)O)N,164.0717,[M-H],-1,140.6,0.753,0.0054,140.6,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",6,6
L-Phenylalanine,C9H11NO2,63-91-2,CAS_RN:63-91-2,COLNVLDHVKWLRT-QMMMGPOBSA-N,COLNVLDHVKWLRT-QMMMGPOBSA-N,6140,C1=CC=C(C=C1)C[C@@H](C(=O)O)N,166.0868,[M+H],1,140.1,0.375,0.0027,140.1,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",7,"7, 8"
L-Phenylalanine,C9H11NO2,63-91-2,CAS_RN:63-91-2,COLNVLDHVKWLRT-QMMMGPOBSA-N,COLNVLDHVKWLRT-QMMMGPOBSA-N,6140,C1=CC=C(C=C1)C[C@@H](C(=O)O)N,166.0863,[M+H],1,140.8,0.543,0.0039,140.8,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",6,6
L-Phenylalanine,C9H11NO2,63-91-2,CAS_RN:63-91-2,COLNVLDHVKWLRT-QMMMGPOBSA-N,COLNVLDHVKWLRT-QMMMGPOBSA-N,6140,C1=CC=C(C=C1)C[C@@H](C(=O)O)N,188.0687,[M+Na],1,138.2,0.42,0.003,138.2,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",7,"7, 8"
L-Pipecolate,C6H11NO2,3105-95-1,CAS_RN:3105-95-1,HXEACLLIILLPRG-YFKPBYRVSA-N,HXEACLLIILLPRG-YFKPBYRVSA-N,439227,C1CCN[C@@H](C1)C(=O)O,128.0717,[M-H],-1,128.9,1.203,0.0093,128.9,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,"7, 8"
L-Pipecolate,C6H11NO2,3105-95-1,CAS_RN:3105-95-1,HXEACLLIILLPRG-YFKPBYRVSA-N,HXEACLLIILLPRG-YFKPBYRVSA-N,439227,C1CCN[C@@H](C1)C(=O)O,130.0865,[M+H],1,127.9,0.263,0.0021,127.9,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,"7, 8"
L-Pipecolate,C6H11NO2,3105-95-1,CAS_RN:3105-95-1,HXEACLLIILLPRG-YFKPBYRVSA-N,HXEACLLIILLPRG-YFKPBYRVSA-N,439227,C1CCN[C@@H](C1)C(=O)O,152.0671,[M+Na],1,138.7,0.33,0.0024,138.7,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
L-Proline,C5H9NO2,147-85-3,CAS_RN:147-85-3,ONIBWKKTOPOVIA-BYPYZUCNSA-N,ONIBWKKTOPOVIA-BYPYZUCNSA-N,145742,C1C[C@H](NC1)C(=O)O,114.0564,[M-H],-1,125.1,1.196,0.0096,125.1,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
L-Proline,C5H9NO2,147-85-3,CAS_RN:147-85-3,ONIBWKKTOPOVIA-BYPYZUCNSA-N,ONIBWKKTOPOVIA-BYPYZUCNSA-N,145742,C1C[C@H](NC1)C(=O)O,116.0703,[M+H],1,125.4,0.355,0.0028,125.4,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",7,"7, 8"
L-Proline,C5H9NO2,147-85-3,CAS_RN:147-85-3,ONIBWKKTOPOVIA-BYPYZUCNSA-N,ONIBWKKTOPOVIA-BYPYZUCNSA-N,145742,C1C[C@H](NC1)C(=O)O,116.0706,[M+H],1,125.8,0.478,0.0038,125.8,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",6,6
L-Ribonic Acid Lithium Salt,C5H11O6,710941-59-6,CAS_RN:710941-59-6,QXKAIJAYHKCRRA-YVZJFKFKSA-N,QXKAIJAYHKCRRA-YVZJFKFKSA-N,6602426,C([C@@H]([C@@H]([C@H](C(=O)O)O)O)O)O,166.0477,[M-H],-1,127.9,0.029,2.00E-04,127.9,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,3,7
L-Ribonic Acid Lithium Salt,C5H11O6,710941-59-6,CAS_RN:710941-59-6,QXKAIJAYHKCRRA-YVZJFKFKSA-N,QXKAIJAYHKCRRA-YVZJFKFKSA-N,6602426,C([C@@H]([C@@H]([C@H](C(=O)O)O)O)O)O,190.0453,[M+Na],1,142.6,0.695,0.0049,142.6,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,3,7
L-Ribulose,C5H10O5,2042-27-5,CAS_RN:2042-27-5,ZAQJHHRNXZUBTE-UHFFFAOYSA-N,ZAQJHHRNXZUBTE-UHFFFAOYSA-N,619,C(C(C(C(=O)CO)O)O)O,173.0426,[M+Na],1,132,1.168,0.0089,132,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,3,7
L-Serine,C3H7NO3,56-45-1,CAS_RN:56-45-1,MTCFGRXMJLQNBG-REOHCLBHSA-N,MTCFGRXMJLQNBG-REOHCLBHSA-N,5951,C([C@@H](C(=O)O)N)O,104.0348,[M-H],-1,136.2,0.322,0.0024,136.2,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",3,7
L-Threonic Acid Lithium salt,C4H9O5,7306-96-9,CAS_RN:7306-96-9,JPIJQSOTBSSVTP-STHAYSLISA-N,JPIJQSOTBSSVTP-STHAYSLISA-N,5460407,C([C@@H]([C@H](C(=O)O)O)O)O,136.0372,[M-H],-1,121.8,0,0,121.8,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",3,7
L-Threonic Acid Lithium salt,C4H9O5,7306-96-9,CAS_RN:7306-96-9,JPIJQSOTBSSVTP-STHAYSLISA-N,JPIJQSOTBSSVTP-STHAYSLISA-N,5460407,C([C@@H]([C@H](C(=O)O)O)O)O,138.0528,[M+H],1,136.1,0.404,0.003,136.1,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",3,7
L-Threonine,C4H9NO3,72-19-5,CAS_RN:72-19-5,AYFVYJQAPQTCCC-GBXIJSLDSA-N,AYFVYJQAPQTCCC-GBXIJSLDSA-N,6288,C[C@H]([C@@H](C(=O)O)N)O,118.0504,[M-H],-1,129.2,10.953,0.0848,129.2,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",7,"7, 8"
L-Threonine,C4H9NO3,72-19-5,CAS_RN:72-19-5,AYFVYJQAPQTCCC-GBXIJSLDSA-N,AYFVYJQAPQTCCC-GBXIJSLDSA-N,6288,C[C@H]([C@@H](C(=O)O)N)O,120.0661,[M+H],1,127.3,0.675,0.0053,127.3,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",7,"7, 8"
L-Tryptophan,C11H12N2O2,73-22-3,CAS_RN:73-22-3,QIVBCDIJIAJPQS-VIFPVBQESA-N,QIVBCDIJIAJPQS-VIFPVBQESA-N,6305,C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N,203.084,[M-H],-1,149.1,8.406,0.0564,149.1,1,Organic compounds,Organoheterocyclic compounds,Indoles and derivatives,Indolyl carboxylic acids and derivatives,7,"7, 8"
L-Tryptophan,C11H12N2O2,73-22-3,CAS_RN:73-22-3,QIVBCDIJIAJPQS-VIFPVBQESA-N,QIVBCDIJIAJPQS-VIFPVBQESA-N,6305,C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N,205.0964,[M+H],1,151.3,1.913,0.0126,151.3,1,Organic compounds,Organoheterocyclic compounds,Indoles and derivatives,Indolyl carboxylic acids and derivatives,7,"7, 8"
L-Tryptophan,C11H12N2O2,73-22-3,CAS_RN:73-22-3,QIVBCDIJIAJPQS-VIFPVBQESA-N,QIVBCDIJIAJPQS-VIFPVBQESA-N,6305,C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N,227.0786,[M+Na],1,147.2,0.804,0.0055,147.2,1,Organic compounds,Organoheterocyclic compounds,Indoles and derivatives,Indolyl carboxylic acids and derivatives,4,8
L-Tryptophanamide,C11H13N3O,5022-65-1,CAS_RN:5022-65-1,WOBDANBSEWOYKN-FVGYRXGTSA-N,JLSKPBDKNIXMBS-VIFPVBQESA-N,439356,C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N)N,202.1,[M-H],-1,143.5,0.455,0.0032,143.5,1,Organic compounds,Organoheterocyclic compounds,Indoles and derivatives,Tryptamines and derivatives,4,8
L-Tryptophanamide,C11H13N3O,5022-65-1,CAS_RN:5022-65-1,WOBDANBSEWOYKN-FVGYRXGTSA-N,JLSKPBDKNIXMBS-VIFPVBQESA-N,439356,C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N)N,204.1135,[M+H],1,151,0.835,0.0055,151,1,Organic compounds,Organoheterocyclic compounds,Indoles and derivatives,Tryptamines and derivatives,4,8
L-Tryptophanamide,C11H13N3O,5022-65-1,CAS_RN:5022-65-1,WOBDANBSEWOYKN-FVGYRXGTSA-N,JLSKPBDKNIXMBS-VIFPVBQESA-N,439356,C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N)N,226.0959,[M+Na],1,148.1,0.7,0.0047,148.1,1,Organic compounds,Organoheterocyclic compounds,Indoles and derivatives,Tryptamines and derivatives,4,8
L-Tyrosine,C9H11NO3,60-18-4,CAS_RN:60-18-4,OUYCCCASQSFEME-QMMMGPOBSA-N,OUYCCCASQSFEME-QMMMGPOBSA-N,6057,C1=CC(=CC=C1C[C@@H](C(=O)O)N)O,180.0671,[M-H],-1,144.5,0.73,0.0051,144.5,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",7,"7, 8"
L-Tyrosine,C9H11NO3,60-18-4,CAS_RN:60-18-4,OUYCCCASQSFEME-QMMMGPOBSA-N,OUYCCCASQSFEME-QMMMGPOBSA-N,6057,C1=CC(=CC=C1C[C@@H](C(=O)O)N)O,180.0666,[M-H],-1,145,0.678,0.0047,145,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",6,6
L-Tyrosine,C9H11NO3,60-18-4,CAS_RN:60-18-4,OUYCCCASQSFEME-QMMMGPOBSA-N,OUYCCCASQSFEME-QMMMGPOBSA-N,6057,C1=CC(=CC=C1C[C@@H](C(=O)O)N)O,182.0806,[M+H],1,145.5,0.373,0.0026,145.5,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",7,"7, 8"
L-Tyrosine,C9H11NO3,60-18-4,CAS_RN:60-18-4,OUYCCCASQSFEME-QMMMGPOBSA-N,OUYCCCASQSFEME-QMMMGPOBSA-N,6057,C1=CC(=CC=C1C[C@@H](C(=O)O)N)O,182.0812,[M+H],1,146,0.496,0.0034,146,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",6,6
L-Tyrosine,C9H11NO3,60-18-4,CAS_RN:60-18-4,OUYCCCASQSFEME-QMMMGPOBSA-N,OUYCCCASQSFEME-QMMMGPOBSA-N,6057,C1=CC(=CC=C1C[C@@H](C(=O)O)N)O,204.0626,[M+Na],1,143.2,0.551,0.0038,143.2,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",7,"7, 8"
L-Valine,C5H11NO2,72-18-4,CAS_RN:72-18-4,KZSNJWFQEVHDMF-BYPYZUCNSA-N,KZSNJWFQEVHDMF-BYPYZUCNSA-N,6287,CC(C)[C@@H](C(=O)O)N,116.0712,[M-H],-1,124.9,1.083,0.0087,124.9,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
L-Valine,C5H11NO2,72-18-4,CAS_RN:72-18-4,KZSNJWFQEVHDMF-BYPYZUCNSA-N,KZSNJWFQEVHDMF-BYPYZUCNSA-N,6287,CC(C)[C@@H](C(=O)O)N,118.0868,[M+H],1,120.8,0.311,0.0026,120.8,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
L-Valine,C5H11NO2,72-18-4,CAS_RN:72-18-4,KZSNJWFQEVHDMF-BYPYZUCNSA-N,KZSNJWFQEVHDMF-BYPYZUCNSA-N,6287,CC(C)[C@@H](C(=O)O)N,140.0687,[M+Na],1,133.1,0.606,0.0045,133.1,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
Lactose,C12H22O11,64044-51-5,CAS_RN:64044-51-5,WSVLPVUVIUVCRA-KPKNDVKVSA-N,GUBGYTABKSRVRQ-XLOQQCSPSA-N,84571,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)CO)O)O)O)O,341.1098,[M-H],-1,176.8,0.263,0.0015,176.8,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
Lactose,C12H22O11,64044-51-5,CAS_RN:64044-51-5,WSVLPVUVIUVCRA-KPKNDVKVSA-N,GUBGYTABKSRVRQ-XLOQQCSPSA-N,84571,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)CO)O)O)O)O,381.0797,[M+K],1,178.6,0.05,3.00E-04,178.6,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
Lactose,C12H22O11,64044-51-5,CAS_RN:64044-51-5,WSVLPVUVIUVCRA-KPKNDVKVSA-N,GUBGYTABKSRVRQ-XLOQQCSPSA-N,84571,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)CO)O)O)O)O,365.1056,[M+Na],1,175.2,0.189,0.0011,175.2,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
Lactulose,C12H22O11,4618-18-2,CAS_RN:4618-18-2,JCQLYHFGKNRPGE-FCVZTGTOSA-N,JCQLYHFGKNRPGE-FCVZTGTOSA-N,11333,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,341.1084,[M-H],-1,177.7,0.23,0.0013,177.7,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,3,7
Lactulose,C12H22O11,4618-18-2,CAS_RN:4618-18-2,JCQLYHFGKNRPGE-FCVZTGTOSA-N,JCQLYHFGKNRPGE-FCVZTGTOSA-N,11333,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,365.106,[M+Na],1,179,0.553,0.0031,179,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,3,7
Lauric Acid (12:0),C12H24O2,143-07-7,CAS_RN:143-07-7,POULHZVOKOAJMA-UHFFFAOYSA-N,POULHZVOKOAJMA-UHFFFAOYSA-N,3893,CCCCCCCCCCCC(=O)O,199.1704,[M-H],-1,154.2,0.571,0.0037,154.2,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,4,"7, 8"
Lauroyl-L-carnitine,C19H37NO4,25518-54-1,CAS_RN:25518-54-1,FUJLYHJROOYKRA-QGZVFWFLSA-N,FUJLYHJROOYKRA-QGZVFWFLSA-O,168382,CCCCCCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C,344.2782,[M+H],1,199.5,0.817,0.0041,199.5,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acid esters,7,"7, 8"
Lauroyl-L-carnitine,C19H37NO4,25518-54-1,CAS_RN:25518-54-1,FUJLYHJROOYKRA-QGZVFWFLSA-N,FUJLYHJROOYKRA-QGZVFWFLSA-O,168382,CCCCCCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C,366.2599,[M+Na],1,209.7,0.58,0.0028,209.7,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acid esters,4,8
Leucine Enkephalin,C28H37N5O7,58822-25-6,CAS_RN:58822-25-6,URLZCHNOLZSCCA-VABKMULXSA-N,URLZCHNOLZSCCA-VABKMULXSA-N,461776,CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=C(C=C2)O)N,554.2615,[M-H],-1,222.6,0.214,0.001,222.6,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",3,1
Leucine Enkephalin,C28H37N5O7,58822-25-6,CAS_RN:58822-25-6,URLZCHNOLZSCCA-VABKMULXSA-N,URLZCHNOLZSCCA-VABKMULXSA-N,461776,CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=C(C=C2)O)N,556.2771,[M+H],1,228.1,0.121,5.00E-04,228.1,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",3,1
Leucovorin Calcium,C20H21CaN7O7,1492-18-8,CAS_RN:1492-18-8,KVUAALJSMIVURS-ZEDZUCNESA-L,VVIAGPKUTFNRDU-ABLWVSNPSA-N,135403648,C1C(N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O,472.1581,[M-H],-1,201.7,1.245,0.0062,201.7,1,Organic compounds,Organoheterocyclic compounds,Pteridines and derivatives,Pterins and derivatives,3,7
Leucovorin Calcium,C20H21CaN7O7,1492-18-8,CAS_RN:1492-18-8,KVUAALJSMIVURS-ZEDZUCNESA-L,VVIAGPKUTFNRDU-ABLWVSNPSA-N,135403648,C1C(N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O,474.1737,[M+H],1,197.5,0.67,0.0034,197.5,1,Organic compounds,Organoheterocyclic compounds,Pteridines and derivatives,Pterins and derivatives,3,7
Leukotriene B4,C20H32O4,71160-24-2,CAS_RN:71160-24-2,VNYSSYRCGWBHLG-AMOLWHMGSA-N,VNYSSYRCGWBHLG-AMOLWHMGSA-N,5280492,CCCCC/C=C\C[C@H](/C=C/C=C/C=C\[C@H](CCCC(=O)O)O)O,335.2222,[M-H],-1,186.8,0.153,8.00E-04,186.8,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Eicosanoids,3,7
Leukotriene B4,C20H32O4,71160-24-2,CAS_RN:71160-24-2,VNYSSYRCGWBHLG-AMOLWHMGSA-N,VNYSSYRCGWBHLG-AMOLWHMGSA-N,5280492,CCCCC/C=C\C[C@H](/C=C/C=C/C=C\[C@H](CCCC(=O)O)O)O,359.2198,[M+Na],1,194.8,0.813,0.0042,194.8,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Eicosanoids,3,7
Leukotriene C4,C30H47N3O9S,72025-60-6,CAS_RN:72025-60-6,GWNVDXQDILPJIG-NXOLIXFESA-N,GWNVDXQDILPJIG-NXOLIXFESA-N,5280493,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,624.2955,[M-H],-1,245.2,0.152,6.00E-04,245.2,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",3,7
Leukotriene C4,C30H47N3O9S,72025-60-6,CAS_RN:72025-60-6,GWNVDXQDILPJIG-NXOLIXFESA-N,GWNVDXQDILPJIG-NXOLIXFESA-N,5280493,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,626.3111,[M+H],1,255.6,0.696,0.0027,255.6,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",3,7
Leukotriene C4,C30H47N3O9S,72025-60-6,CAS_RN:72025-60-6,GWNVDXQDILPJIG-NXOLIXFESA-N,GWNVDXQDILPJIG-NXOLIXFESA-N,5280493,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,648.2931,[M+Na],1,258.9,0.624,0.0024,258.9,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",3,7
Leukotriene D4,C25H40N2O6S,73836-78-9,CAS_RN:73836-78-9,YEESKJGWJFYOOK-IJHYULJSSA-N,YEESKJGWJFYOOK-IJHYULJSSA-N,5280878,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,495.2529,[M-H],-1,225.5,0.207,9.00E-04,225.5,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Eicosanoids,3,7
Leukotriene D4,C25H40N2O6S,73836-78-9,CAS_RN:73836-78-9,YEESKJGWJFYOOK-IJHYULJSSA-N,YEESKJGWJFYOOK-IJHYULJSSA-N,5280878,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,497.2685,[M+H],1,232.7,0.561,0.0024,232.7,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",3,7
Leukotriene D4,C25H40N2O6S,73836-78-9,CAS_RN:73836-78-9,YEESKJGWJFYOOK-IJHYULJSSA-N,YEESKJGWJFYOOK-IJHYULJSSA-N,5280878,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,519.2505,[M+Na],1,237.2,0.687,0.0029,237.2,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",3,7
Leukotriene E4,C23H37NO5S,75715-89-8,CAS_RN:75715-89-8,OTZRAYGBFWZKMX-FRFVZSDQSA-N,OTZRAYGBFWZKMX-FRFVZSDQSA-N,5280879,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,438.2314,[M-H],-1,213.2,0.399,0.0019,213.2,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Eicosanoids,3,7
Leukotriene E4,C23H37NO5S,75715-89-8,CAS_RN:75715-89-8,OTZRAYGBFWZKMX-FRFVZSDQSA-N,OTZRAYGBFWZKMX-FRFVZSDQSA-N,5280879,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,440.2471,[M+H],1,212,0.579,0.0027,212,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",3,7
Leukotriene E4,C23H37NO5S,75715-89-8,CAS_RN:75715-89-8,OTZRAYGBFWZKMX-FRFVZSDQSA-N,OTZRAYGBFWZKMX-FRFVZSDQSA-N,5280879,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,462.229,[M+Na],1,226.5,0.544,0.0024,226.5,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",3,7
Lignoceric Acid (24:0),C24H48O2,557-59-5,CAS_RN:557-59-5,QZZGJDVWLFXDLK-UHFFFAOYSA-N,QZZGJDVWLFXDLK-UHFFFAOYSA-N,11197,CCCCCCCCCCCCCCCCCCCCCCCC(=O)O,367.3576,[M-H],-1,199.9,0.1,5.00E-04,199.9,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,3,7
Lignoceric Acid (24:0),C24H48O2,557-59-5,CAS_RN:557-59-5,QZZGJDVWLFXDLK-UHFFFAOYSA-N,QZZGJDVWLFXDLK-UHFFFAOYSA-N,11197,CCCCCCCCCCCCCCCCCCCCCCCC(=O)O,367.3582,[M-H],-1,200.9,0.25,0.0012,200.9,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,6,6
Lignoceric Acid (24:0),C24H48O2,557-59-5,CAS_RN:557-59-5,QZZGJDVWLFXDLK-UHFFFAOYSA-N,QZZGJDVWLFXDLK-UHFFFAOYSA-N,11197,CCCCCCCCCCCCCCCCCCCCCCCC(=O)O,391.3552,[M+Na],1,215.5,0.597,0.0028,215.5,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,3,7
Linalool,C10H18O,78-70-6,CAS_RN:78-70-6,CDOSHBSSFJOMGT-SNVBAGLBSA-N,CDOSHBSSFJOMGT-SNVBAGLBSA-N,67179,CC(=CCC[C@@](C)(C=C)O)C,177.1255,[M+Na],1,139.7,0.254,0.0018,139.7,1,Organic compounds,Lipids and lipid-like molecules,Prenol lipids,Monoterpenoids,3,7
Linoleic Acid (18:2),C18H32O2,60-33-3,CAS_RN:60-33-3,OYHQOLUKZRVURQ-HZJYTTRNSA-N,OYHQOLUKZRVURQ-HZJYTTRNSA-N,5280450,CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,279.2332,[M-H],-1,174.6,0.291,0.0017,174.6,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Lineolic acids and derivatives,7,"7, 8"
Linoleic Acid (18:2),C18H32O2,60-33-3,CAS_RN:60-33-3,OYHQOLUKZRVURQ-HZJYTTRNSA-N,OYHQOLUKZRVURQ-HZJYTTRNSA-N,5280450,CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,279.233,[M-H],-1,175.4,0.325,0.0019,175.4,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Lineolic acids and derivatives,6,6
Linoleic Acid (18:2),C18H32O2,60-33-3,CAS_RN:60-33-3,OYHQOLUKZRVURQ-HZJYTTRNSA-N,OYHQOLUKZRVURQ-HZJYTTRNSA-N,5280450,CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,303.2282,[M+Na],1,176.3,0.987,0.0056,176.3,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Lineolic acids and derivatives,7,"7, 8"
Linolenic Acid,C18H30O2,463-40-1,CAS_RN:463-40-1,DTOSIQBPPRVQHS-PDBXOOCHSA-N,DTOSIQBPPRVQHS-PDBXOOCHSA-N,5280934,CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O,277.2173,[M-H],-1,174.6,0.344,0.002,174.6,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Lineolic acids and derivatives,6,6
Liothyronine,C15H12I3NO4,345957-19-9,CAS_RN:345957-19-9,IRGJMZGKFAPCCR-LTCKWSDVSA-M,AUYYCJSJGJYCDS-LBPRGKRZSA-N,5920,C1=CC(=C(C=C1OC2=C(C=C(C=C2I)C[C@@H](C(=O)O)N)I)I)O,651.7956,[M+H],1,209.3,0.409,0.002,209.3,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
Liothyronine,C15H12I3NO4,345957-19-9,CAS_RN:345957-19-9,IRGJMZGKFAPCCR-LTCKWSDVSA-M,AUYYCJSJGJYCDS-LBPRGKRZSA-N,5920,C1=CC(=C(C=C1OC2=C(C=C(C=C2I)C[C@@H](C(=O)O)N)I)I)O,673.7767,[M+Na],1,194.5,0.518,0.0027,194.5,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
Lipoamide,C8H15NOS2,940-69-2,CAS_RN:940-69-2,FCCDDURTIIUXBY-UHFFFAOYSA-N,FCCDDURTIIUXBY-UHFFFAOYSA-N,863,C1CSSC1CCCCC(=O)N,228.0482,[M+Na],1,150.6,0.408,0.0027,150.6,1,Organic compounds,Organoheterocyclic compounds,Dithiolanes,Lipoamides,4,8
Lipoxin A4,C20H32O5,89663-86-5,CAS_RN:89663-86-5,IXAQOQZEOGMIQS-SSQFXEBMSA-N,IXAQOQZEOGMIQS-SSQFXEBMSA-N,5280914,CCCCC[C@@H](/C=C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)O)O,351.2171,[M-H],-1,193.3,1.288,0.0067,193.3,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Eicosanoids,3,7
Lipoxin A4,C20H32O5,89663-86-5,CAS_RN:89663-86-5,IXAQOQZEOGMIQS-SSQFXEBMSA-N,IXAQOQZEOGMIQS-SSQFXEBMSA-N,5280914,CCCCC[C@@H](/C=C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)O)O,375.2147,[M+Na],1,196.6,0.626,0.0032,196.6,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Eicosanoids,3,7
Lithium Potassium Acetyl Phosphate,C2H5O5P,94249-01-1,CAS_RN:94249-01-1,RLQMPLKXFIXRCV-UHFFFAOYSA-L,LIPOUNRJVLNBCD-UHFFFAOYSA-N,186,CC(=O)OP(=O)(O)O,162.9772,[M+Na],1,124.6,0.512,0.0041,124.6,1,Organic compounds,Organic acids and derivatives,Organic phosphonic acids and derivatives,Phosphate esters,3,7
Lithocholic Acid,C24H40O3,434-13-9,CAS_RN:434-13-9,SMEROWZSTRWXGI-HVATVPOCSA-N,SMEROWZSTRWXGI-HVATVPOCSA-N,9903,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,375.2899,[M-H],-1,201.4,1.759,0.0087,201.4,1,Organic compounds,Lipids and lipid-like molecules,Steroids and steroid derivatives,"Bile acids, alcohols and derivatives",7,"7, 8"
Lithocholyltaurine,C26H45NO5S,6042-32-6,CAS_RN:6042-32-6,YAERYJYXPRIDTO-HRHHVWJRSA-N,QBYUNVOYXHFVKC-GBURMNQMSA-N,439763,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,482.2954,[M-H],-1,206.5,0.159,8.00E-04,206.5,1,Organic compounds,Lipids and lipid-like molecules,Steroids and steroid derivatives,"Bile acids, alcohols and derivatives",4,8
Lithocholyltaurine,C26H45NO5S,6042-32-6,CAS_RN:6042-32-6,YAERYJYXPRIDTO-HRHHVWJRSA-N,QBYUNVOYXHFVKC-GBURMNQMSA-N,439763,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,506.2897,[M+Na],1,213.3,0.474,0.0022,213.3,1,Organic compounds,Lipids and lipid-like molecules,Steroids and steroid derivatives,"Bile acids, alcohols and derivatives",4,8
Loganin,C17H26O10,18524-94-2,CAS_RN:18524-94-2,AMBQHHVBBHTQBF-UOUCRYGSSA-N,AMBQHHVBBHTQBF-UOUCRYGSSA-N,87691,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,413.1424,[M+Na],1,194.4,0.366,0.0019,194.4,1,Organic compounds,Lipids and lipid-like molecules,Prenol lipids,Terpene glycosides,3,7
Lumazine,C6H4N4O2,487-21-8,CAS_RN:487-21-8,UYEUUXMDVNYCAM-UHFFFAOYSA-N,UYEUUXMDVNYCAM-UHFFFAOYSA-N,10250,C1=CN=C2C(=N1)C(=O)NC(=O)N2,163.0259,[M-H],-1,126.6,1.435,0.0113,126.6,1,Organic compounds,Organoheterocyclic compounds,Pteridines and derivatives,Pterins and derivatives,7,"7, 8"
Lumazine,C6H4N4O2,487-21-8,CAS_RN:487-21-8,UYEUUXMDVNYCAM-UHFFFAOYSA-N,UYEUUXMDVNYCAM-UHFFFAOYSA-N,10250,C1=CN=C2C(=N1)C(=O)NC(=O)N2,165.041,[M+H],1,134.6,2.601,0.0193,134.6,1,Organic compounds,Organoheterocyclic compounds,Pteridines and derivatives,Pterins and derivatives,7,"7, 8"
Lumazine,C6H4N4O2,487-21-8,CAS_RN:487-21-8,UYEUUXMDVNYCAM-UHFFFAOYSA-N,UYEUUXMDVNYCAM-UHFFFAOYSA-N,10250,C1=CN=C2C(=N1)C(=O)NC(=O)N2,187.0237,[M+Na],1,145,1.422,0.0098,145,1,Organic compounds,Organoheterocyclic compounds,Pteridines and derivatives,Pterins and derivatives,7,"7, 8"
Lumichrome,C12H10N4O2,1086-80-2,CAS_RN:1086-80-2,ZJTJUVIJVLLGSP-UHFFFAOYSA-N,ZJTJUVIJVLLGSP-UHFFFAOYSA-N,5326566,CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3,241.0751,[M-H],-1,155.6,1.024,0.0066,155.6,1,Organic compounds,Organoheterocyclic compounds,Pteridines and derivatives,Alloxazines and isoalloxazines,4,8
Lumichrome,C12H10N4O2,1086-80-2,CAS_RN:1086-80-2,ZJTJUVIJVLLGSP-UHFFFAOYSA-N,ZJTJUVIJVLLGSP-UHFFFAOYSA-N,5326566,CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3,259.0855,[M-H+H2O],-1,160.6,0.681,0.0042,160.6,1,Organic compounds,Organoheterocyclic compounds,Pteridines and derivatives,Alloxazines and isoalloxazines,4,8
Lumichrome,C12H10N4O2,1086-80-2,CAS_RN:1086-80-2,ZJTJUVIJVLLGSP-UHFFFAOYSA-N,ZJTJUVIJVLLGSP-UHFFFAOYSA-N,5326566,CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3,243.0874,[M+H],1,153.4,0.629,0.0041,153.4,1,Organic compounds,Organoheterocyclic compounds,Pteridines and derivatives,Alloxazines and isoalloxazines,4,8
Lumichrome,C12H10N4O2,1086-80-2,CAS_RN:1086-80-2,ZJTJUVIJVLLGSP-UHFFFAOYSA-N,ZJTJUVIJVLLGSP-UHFFFAOYSA-N,5326566,CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3,265.0694,[M+Na],1,168.1,0.75,0.0045,168.1,1,Organic compounds,Organoheterocyclic compounds,Pteridines and derivatives,Alloxazines and isoalloxazines,4,8
LysoPC (13:0),C21H44NO7P,20559-17-5,CAS_RN:20559-17-5,WNRCJJWBAXNAPE-HXUWFJFHSA-N,WNRCJJWBAXNAPE-HXUWFJFHSA-O,3246972,CCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)O,454.2933,[M+H],1,217.7,0.749,0.0034,217.7,1,Organic compounds,Lipids and lipid-like molecules,Glycerophospholipids,Glycerophosphocholines,3,7
LysoPC (13:0),C21H44NO7P,20559-17-5,CAS_RN:20559-17-5,WNRCJJWBAXNAPE-HXUWFJFHSA-N,WNRCJJWBAXNAPE-HXUWFJFHSA-O,3246972,CCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)O,476.2753,[M+Na],1,222.5,1.392,0.0063,222.5,1,Organic compounds,Lipids and lipid-like molecules,Glycerophospholipids,Glycerophosphocholines,3,7
LysoPC (14:0/0:0),C22H46NO7P,20559-16-4,CAS_RN:20559-16-4,VXUOFDJKYGDUJI-OAQYLSRUSA-N,VXUOFDJKYGDUJI-OAQYLSRUSA-O,444675,CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)O,468.309,[M+H],1,220.8,0.451,0.002,220.8,1,Organic compounds,Lipids and lipid-like molecules,Glycerophospholipids,Glycerophosphocholines,3,7
LysoPC (14:0/0:0),C22H46NO7P,20559-16-4,CAS_RN:20559-16-4,VXUOFDJKYGDUJI-OAQYLSRUSA-N,VXUOFDJKYGDUJI-OAQYLSRUSA-O,444675,CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)O,490.2909,[M+Na],1,224.3,0.643,0.0029,224.3,1,Organic compounds,Lipids and lipid-like molecules,Glycerophospholipids,Glycerophosphocholines,3,7
LysoPC (18:1),C26H52NO7P,19420-56-5,CAS_RN:19420-56-5,YAMUFBLWGFFICM-PTGWMXDISA-N,YAMUFBLWGFFICM-PTGWMXDISA-O,5313988,CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)O,522.3559,[M+H],1,233.2,0.428,0.0018,233.2,1,Organic compounds,Lipids and lipid-like molecules,Glycerophospholipids,Glycerophosphocholines,3,7
LysoPC (18:1),C26H52NO7P,19420-56-5,CAS_RN:19420-56-5,YAMUFBLWGFFICM-PTGWMXDISA-N,YAMUFBLWGFFICM-PTGWMXDISA-O,5313988,CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)O,544.3379,[M+Na],1,236.7,1.097,0.0046,236.7,1,Organic compounds,Lipids and lipid-like molecules,Glycerophospholipids,Glycerophosphocholines,3,7
LysoPC (19:0),C27H56NO7P,108273-88-7,CAS_RN:108273-88-7,WYIMORDZGCUBAA-AREMUKBSSA-N,WYIMORDZGCUBAA-AREMUKBSSA-O,5313995,CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)O,538.3872,[M+H],1,240.5,0.469,0.0019,240.5,1,Organic compounds,Lipids and lipid-like molecules,Glycerophospholipids,Glycerophosphocholines,3,7
LysoPC (19:0),C27H56NO7P,108273-88-7,CAS_RN:108273-88-7,WYIMORDZGCUBAA-AREMUKBSSA-N,WYIMORDZGCUBAA-AREMUKBSSA-O,5313995,CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)O,560.3692,[M+Na],1,242.6,0.51,0.0021,242.6,1,Organic compounds,Lipids and lipid-like molecules,Glycerophospholipids,Glycerophosphocholines,3,7
LysoPC (20:0),C28H58NO7P,108341-80-6,CAS_RN:108341-80-6,UATOAILWGVYRQS-HHHXNRCGSA-N,UATOAILWGVYRQS-HHHXNRCGSA-O,5313998,CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)O,552.4029,[M+H],1,247,0.601,0.0024,247,1,Organic compounds,Lipids and lipid-like molecules,Glycerophospholipids,Glycerophosphocholines,3,7
LysoPC (20:0),C28H58NO7P,108341-80-6,CAS_RN:108341-80-6,UATOAILWGVYRQS-HHHXNRCGSA-N,UATOAILWGVYRQS-HHHXNRCGSA-O,5313998,CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)O,574.3848,[M+Na],1,249.5,1.196,0.0048,249.5,1,Organic compounds,Lipids and lipid-like molecules,Glycerophospholipids,Glycerophosphocholines,3,7
LysoPC (24:0),C32H66NO7P,325171-59-3,CAS_RN:325171-59-3,SKJMUADLQLZAGH-WJOKGBTCSA-N,SKJMUADLQLZAGH-WJOKGBTCSA-O,5314010,CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)O,630.4474,[M+Na],1,260.8,0.411,0.0016,260.8,1,Organic compounds,Lipids and lipid-like molecules,Glycerophospholipids,Glycerophosphocholines,3,7
LysoPC (P-18:0),C26H54NO6P,74430-89-0,CAS_RN:74430-89-0,XKBJVQHMEXMFDZ-AREMUKBSSA-N,XKBJVQHMEXMFDZ-AREMUKBSSA-O,446876,CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)O,508.3767,[M+H],1,235.5,0.455,0.0019,235.5,1,Organic compounds,Lipids and lipid-like molecules,Glycerophospholipids,Glycerophosphocholines,3,7
LysoPC (P-18:0),C26H54NO6P,74430-89-0,CAS_RN:74430-89-0,XKBJVQHMEXMFDZ-AREMUKBSSA-N,XKBJVQHMEXMFDZ-AREMUKBSSA-O,446876,CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)O,530.3586,[M+Na],1,236.9,0.63,0.0027,236.9,1,Organic compounds,Lipids and lipid-like molecules,Glycerophospholipids,Glycerophosphocholines,3,7
Lyxose,C5H10O5,1114-34-7,CAS_RN:1114-34-7,SRBFZHDQGSBBOR-STGXQOJASA-N,SRBFZHDQGSBBOR-STGXQOJASA-N,439678,C1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O,173.0417,[M+Na],1,136.8,0.139,0.001,136.8,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
Maleate,C4H4O4,110-16-7,CAS_RN:110-16-7,VZCYOOQTPOCHFL-UPHRSURJSA-N,VZCYOOQTPOCHFL-UPHRSURJSA-N,444266,C(=C\C(=O)O)\C(=O)O,115.0054,[M-H],-1,112.5,1.303,0.0116,112.5,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,Dicarboxylic acids and derivatives,4,8
Malonyl-CoA,C24H38N7O19P3S,524-14-1,CAS_RN:524-14-1,LTYOQGRJFJAKNA-DVVLENMVSA-N,LTYOQGRJFJAKNA-DVVLENMVSA-N,644066,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)O)O,852.1078,[M-H],-1,252.2,0.174,7.00E-04,252.2,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acyl thioesters,3,7
Maltoheptaose,C42H72O36,34620-78-5,CAS_RN:34620-78-5,BNABBHGYYMZMOA-QJBBZCPBSA-N,BNABBHGYYMZMOA-QJBBZCPBSA-N,13908996,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](OC([C@@H]([C@H]7O)O)O)CO)CO)CO)CO)CO)CO)O)O)O)O,1175.37,[M+Na],1,299.6,0.368,0.0012,299.6,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,5,1
Maltohexaose,C36H62O31,34620-77-4,CAS_RN:34620-77-4,OCIBBXPLUVYKCH-LIGGPISVSA-N,OCIBBXPLUVYKCH-LIGGPISVSA-N,439606,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,1013.32,[M+Na],1,281.5,0.355,0.0013,281.5,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,5,1
Maltopentaose,C30H52O26,34620-76-3,CAS_RN:34620-76-3,FTNIPWXXIGNQQF-DWTFCAFKSA-N,FTNIPWXXIGNQQF-DWTFCAFKSA-N,13489094,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,827.2668,[M-H],-1,256.4,0.765,0.003,256.4,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,3,7
Maltopentaose,C30H52O26,34620-76-3,CAS_RN:34620-76-3,FTNIPWXXIGNQQF-DWTFCAFKSA-N,FTNIPWXXIGNQQF-DWTFCAFKSA-N,13489094,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,867.2384,[M+K],1,258.2,0.533,0.0021,258.2,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,5,1
Maltopentaose,C30H52O26,34620-76-3,CAS_RN:34620-76-3,FTNIPWXXIGNQQF-DWTFCAFKSA-N,FTNIPWXXIGNQQF-DWTFCAFKSA-N,13489094,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,851.26,[M+Na],1,257.2,0.387,0.0015,257.2,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,5,1
Maltotetraose,C24H42O21,34612-38-9,CAS_RN:34612-38-9,LUEWUZLMQUOBSB-AYQJAVFRSA-N,LUEWUZLMQUOBSB-AYQJAVFRSA-N,439639,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,689.21,[M+Na],1,231.3,0.394,0.0017,231.3,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,5,1
Maltotriose,C18H32O16,3371-50-4,CAS_RN:3371-50-4,FBJQEBRMDXPWNX-FYHZSNTMSA-N,FBJQEBRMDXPWNX-FYHZSNTMSA-N,439668,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,543.1327,[M+K],1,212.1,0.339,0.0016,212.1,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,5,1
Maltotriose,C18H32O16,3371-50-4,CAS_RN:3371-50-4,FBJQEBRMDXPWNX-FYHZSNTMSA-N,FBJQEBRMDXPWNX-FYHZSNTMSA-N,439668,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,527.16,[M+Na],1,211.1,0.34,0.0016,211.1,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,5,1
Maltulose Monohydrate,C12H22O11,207511-09-9,CAS_RN:207511-09-9,IHNLNTFVNSVIFH-OEFDZIMQSA-N,PFCRQPBOOFTZGQ-RGXJTGTOSA-N,87177,C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]([C@@H](CO)O)[C@@H](C(=O)CO)O)O)O)O)O,341.1084,[M-H],-1,180,0.875,0.0049,180,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acyl glycosides,3,7
Maltulose Monohydrate,C12H22O11,207511-09-9,CAS_RN:207511-09-9,IHNLNTFVNSVIFH-OEFDZIMQSA-N,PFCRQPBOOFTZGQ-RGXJTGTOSA-N,87177,C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]([C@@H](CO)O)[C@@H](C(=O)CO)O)O)O)O)O,365.106,[M+Na],1,180.1,0.835,0.0046,180.1,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acyl glycosides,3,7
Malvidin,C17H15O7,10463-84-0,CAS_RN:10463-84-0,KZMACGJDUUWFCH-UHFFFAOYSA-O,KZMACGJDUUWFCH-UHFFFAOYSA-O,159287,COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O,331.0818,[M*],1,177.4,0.319,0.0018,177.4,1,Organic compounds,Phenylpropanoids and polyketides,Flavonoids,O-methylated flavonoids,3,8
Mandelate,C8H8O3,90-64-2,CAS_RN:90-64-2,IWYDHOAUDWTVEP-ZETCQYMHSA-N,IWYDHOAUDWTVEP-ZETCQYMHSA-N,439616,C1=CC=C(C=C1)[C@@H](C(=O)O)O,151.0412,[M-H],-1,130.6,0.892,0.0068,130.6,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,NA,4,8
Mangiferin,C19H18O11,4773-96-0,CAS_RN:4773-96-0,AEDDIBAIWPIIBD-ZJKJAXBQSA-N,AEDDIBAIWPIIBD-ZJKJAXBQSA-N,5281647,C1=C2C(=CC(=C1O)O)OC3=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,421.0771,[M-H],-1,195.1,0.231,0.0012,195.1,1,Organic compounds,Organoheterocyclic compounds,Benzopyrans,1-benzopyrans,3,7
Mangiferin,C19H18O11,4773-96-0,CAS_RN:4773-96-0,AEDDIBAIWPIIBD-ZJKJAXBQSA-N,AEDDIBAIWPIIBD-ZJKJAXBQSA-N,5281647,C1=C2C(=CC(=C1O)O)OC3=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,423.0927,[M+H],1,195.4,0.534,0.0027,195.4,1,Organic compounds,Organoheterocyclic compounds,Benzopyrans,1-benzopyrans,3,7
Mannitol,C6H14O6,69-65-8,CAS_RN:69-65-8,FBPFZTCFMRRESA-KVTDHHQDSA-N,FBPFZTCFMRRESA-KVTDHHQDSA-N,6251,C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O,181.0714,[M-H],-1,131.9,0.648,0.0049,131.9,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
Mannitol,C6H14O6,69-65-8,CAS_RN:69-65-8,FBPFZTCFMRRESA-KVTDHHQDSA-N,FBPFZTCFMRRESA-KVTDHHQDSA-N,6251,C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O,205.0679,[M+Na],1,141.2,0.307,0.0022,141.2,2,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
Mannose,C6H12O6,3458-28-4,CAS_RN:3458-28-4,WQZGKKKJIJFFOK-QTVWNMPRSA-N,WQZGKKKJIJFFOK-QTVWNMPRSA-N,18950,C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O,203.0524,[M+Na],1,141.6,0.174,0.0012,141.6,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
Mannose-6-phosphate,C6H13O9P,104872-94-8,CAS_RN:104872-94-8,NBSCHQHZLSJFNQ-QTVWNMPRSA-N,NBSCHQHZLSJFNQ-QTVWNMPRSA-N,65127,C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)OP(=O)(O)O,281.0044,[M-2H+Na],-1,156.7,0.222,0.0014,156.7,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
Mannose-6-phosphate,C6H13O9P,104872-94-8,CAS_RN:104872-94-8,NBSCHQHZLSJFNQ-QTVWNMPRSA-N,NBSCHQHZLSJFNQ-QTVWNMPRSA-N,65127,C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)OP(=O)(O)O,259.0228,[M-H],-1,146.2,0.096,7.00E-04,146.2,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
Mannose-6-phosphate,C6H13O9P,104872-94-8,CAS_RN:104872-94-8,NBSCHQHZLSJFNQ-QTVWNMPRSA-N,NBSCHQHZLSJFNQ-QTVWNMPRSA-N,65127,C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)OP(=O)(O)O,283.0183,[M+Na],1,156.2,0.129,8.00E-04,156.2,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
Margaric Acid,C17H34O2,506-12-7,CAS_RN:506-12-7,KEMQGTRYUADPNZ-UHFFFAOYSA-N,KEMQGTRYUADPNZ-UHFFFAOYSA-N,10465,CCCCCCCCCCCCCCCCC(=O)O,269.2486,[M-H],-1,173.1,0.313,0.0018,173.1,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,6,6
Melatonin,C13H16N2O2,73-31-4,CAS_RN:73-31-4,DRLFMBDRBRZALE-UHFFFAOYSA-N,DRLFMBDRBRZALE-UHFFFAOYSA-N,896,CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC,231.1144,[M-H],-1,155.9,0.387,0.0025,155.9,1,Organic compounds,Organoheterocyclic compounds,Indoles and derivatives,Indoles,4,8
Melatonin,C13H16N2O2,73-31-4,CAS_RN:73-31-4,DRLFMBDRBRZALE-UHFFFAOYSA-N,DRLFMBDRBRZALE-UHFFFAOYSA-N,896,CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC,233.1286,[M+H],1,153.5,0.507,0.0033,153.5,1,Organic compounds,Organoheterocyclic compounds,Indoles and derivatives,Indoles,4,8
Melatonin,C13H16N2O2,73-31-4,CAS_RN:73-31-4,DRLFMBDRBRZALE-UHFFFAOYSA-N,DRLFMBDRBRZALE-UHFFFAOYSA-N,896,CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC,271.0841,[M+K],1,158.6,0.585,0.0037,158.6,1,Organic compounds,Organoheterocyclic compounds,Indoles and derivatives,Indoles,4,8
Melatonin,C13H16N2O2,73-31-4,CAS_RN:73-31-4,DRLFMBDRBRZALE-UHFFFAOYSA-N,DRLFMBDRBRZALE-UHFFFAOYSA-N,896,CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC,255.1102,[M+Na],1,157.5,0.574,0.0036,157.5,1,Organic compounds,Organoheterocyclic compounds,Indoles and derivatives,Indoles,4,8
Melibiose,C12H22O11,585-99-9,CAS_RN:585-99-9,DLRVVLDZNNYCBX-ABXHMFFYSA-N,DLRVVLDZNNYCBX-ABXHMFFYSA-N,440658,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,341.1076,[M-H],-1,178,0.049,3.00E-04,178,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
Melibiose,C12H22O11,585-99-9,CAS_RN:585-99-9,DLRVVLDZNNYCBX-ABXHMFFYSA-N,DLRVVLDZNNYCBX-ABXHMFFYSA-N,440658,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,343.1231,[M+H],1,180.3,0.463,0.0026,180.3,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
Melibiose,C12H22O11,585-99-9,CAS_RN:585-99-9,DLRVVLDZNNYCBX-ABXHMFFYSA-N,DLRVVLDZNNYCBX-ABXHMFFYSA-N,440658,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,381.0783,[M+K],1,179.8,0.449,0.0025,179.8,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
Melibiose,C12H22O11,585-99-9,CAS_RN:585-99-9,DLRVVLDZNNYCBX-ABXHMFFYSA-N,DLRVVLDZNNYCBX-ABXHMFFYSA-N,440658,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,365.106,[M+Na],1,177.1,0.383,0.0022,177.1,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
Melittin,C131H229N39O31,20449-79-0,CAS_RN:20449-79-0,VDXZNPDIRNWWCW-UHFFFAOYSA-N,VDXZNPDIRNWWCW-UHFFFAOYSA-N,16129627,CCC(C)C(C(=O)NCC(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)NCC(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C(C)CC)C(=O)NC(CO)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(C(C)CC)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)N)NC(=O)CN,1423.3849,[M+2H],2,613.8,0.497,8.00E-04,306.9,1,Organic compounds,Phenylpropanoids and polyketides,Flavonoids,Flavonoid glycosides,6,6
Melittin,C131H229N39O31,20449-79-0,CAS_RN:20449-79-0,VDXZNPDIRNWWCW-UHFFFAOYSA-N,VDXZNPDIRNWWCW-UHFFFAOYSA-N,16129627,CCC(C)C(C(=O)NCC(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)NCC(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C(C)CC)C(=O)NC(CO)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(C(C)CC)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)N)NC(=O)CN,949.2592,[M+3H],3,721.8,0.829,0.0011,240.6,1,Organic compounds,Phenylpropanoids and polyketides,Flavonoids,Flavonoid glycosides,6,6
Melittin,C131H229N39O31,20449-79-0,CAS_RN:20449-79-0,VDXZNPDIRNWWCW-UHFFFAOYSA-N,VDXZNPDIRNWWCW-UHFFFAOYSA-N,16129627,CCC(C)C(C(=O)NCC(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)NCC(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C(C)CC)C(=O)NC(CO)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(C(C)CC)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)N)NC(=O)CN,712.1963,[M+4H],4,758.8,2.237,0.0029,189.7,1,Organic compounds,Phenylpropanoids and polyketides,Flavonoids,Flavonoid glycosides,6,6
Melittin,C131H229N39O31,20449-79-0,CAS_RN:20449-79-0,VDXZNPDIRNWWCW-UHFFFAOYSA-N,VDXZNPDIRNWWCW-UHFFFAOYSA-N,16129627,CCC(C)C(C(=O)NCC(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)NCC(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C(C)CC)C(=O)NC(CO)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(C(C)CC)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)N)NC(=O)CN,569.9586,[M+5H],5,812,3.736,0.0046,162.4,1,Organic compounds,Phenylpropanoids and polyketides,Flavonoids,Flavonoid glycosides,6,6
Melittin,C131H229N39O31,20449-79-0,CAS_RN:20449-79-0,VDXZNPDIRNWWCW-UHFFFAOYSA-N,VDXZNPDIRNWWCW-UHFFFAOYSA-N,16129627,CCC(C)C(C(=O)NCC(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)NCC(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C(C)CC)C(=O)NC(CO)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(C(C)CC)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)N)NC(=O)CN,569.9586,[M+5H],5,849.4,5.469,0.0064,169.9,1,Organic compounds,Phenylpropanoids and polyketides,Flavonoids,Flavonoid glycosides,6,6
Meso-tartrate,C4H606,5990-63-6,CAS_RN:5990-63-6,FEWJPZIEWOKRBE-XIXRPRMCSA-N,FEWJPZIEWOKRBE-XIXRPRMCSA-N,447315,[C@@H]([C@@H](C(=O)O)O)(C(=O)O)O,149.0094,[M-H],-1,118.4,0.64,0.0054,118.4,1,Organic compounds,Organic acids and derivatives,Hydroxy acids and derivatives,Beta hydroxy acids and derivatives,4,8
Methionine Sulfoximine,C5H12N2O3S,15985-39-4,CAS_RN:15985-39-4,SXTAYKAGBXMACB-DPVSGNNYSA-N,SXTAYKAGBXMACB-DPVSGNNYSA-N,89034,CS(=N)(=O)CC[C@@H](C(=O)O)N,179.0498,[M-H],-1,136.4,0.191,0.0014,136.4,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
Methionine Sulfoximine,C5H12N2O3S,15985-39-4,CAS_RN:15985-39-4,SXTAYKAGBXMACB-DPVSGNNYSA-N,SXTAYKAGBXMACB-DPVSGNNYSA-N,89034,CS(=N)(=O)CC[C@@H](C(=O)O)N,181.0649,[M+H],1,137,0.129,9.00E-04,137,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
Methionine Sulfoximine,C5H12N2O3S,15985-39-4,CAS_RN:15985-39-4,SXTAYKAGBXMACB-DPVSGNNYSA-N,SXTAYKAGBXMACB-DPVSGNNYSA-N,89034,CS(=N)(=O)CC[C@@H](C(=O)O)N,203.0457,[M+Na],1,138.2,0.275,0.002,138.2,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
Methyl Behenate,C23H46O2,929-77-1,CAS_RN:929-77-1,QSQLTHHMFHEFIY-UHFFFAOYSA-N,QSQLTHHMFHEFIY-UHFFFAOYSA-N,13584,CCCCCCCCCCCCCCCCCCCCCC(=O)OC,353.3419,[M-H],-1,155.6,0.626,0.004,155.6,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acid esters,3,7
Methyl Linoleate,C19H34O2,112-63-0,CAS_RN:112-63-0,WTTJVINHCBCLGX-NQLNTKRDSA-N,WTTJVINHCBCLGX-NQLNTKRDSA-N,5284421,CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC,293.248,[M-H],-1,182.6,0.174,0.001,182.6,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Lineolic acids and derivatives,3,7
Methyl Linoleate,C19H34O2,112-63-0,CAS_RN:112-63-0,WTTJVINHCBCLGX-NQLNTKRDSA-N,WTTJVINHCBCLGX-NQLNTKRDSA-N,5284421,CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC,295.2637,[M+H],1,186,0.358,0.0019,186,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Lineolic acids and derivatives,3,7
Methyl Tetracosanoate,C25H50O2,2442-49-1,CAS_RN:2442-49-1,CWSGTPMVOJFVIF-UHFFFAOYSA-N,CWSGTPMVOJFVIF-UHFFFAOYSA-N,210602,CC(C)(CN)C1=CC=CC=C1,383.3889,[M+H],1,186.3,0.566,0.003,186.3,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,3,7
Methyl-4-aminobutyrate,C5H11NO2,13031-60-2,CAS_RN:13031-60-2,WPGPRLVPWACBHW-UHFFFAOYSA-N,KVQGGLZHHFGHPU-UHFFFAOYSA-N,18614,COC(=O)CCCN,118.0868,[M+H],1,124.7,0.569,0.0046,124.7,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
Methyleugenol,C11H14O2,93-15-2,CAS_RN:93-15-2,ZYEMGPIYFIJGTP-UHFFFAOYSA-N,ZYEMGPIYFIJGTP-UHFFFAOYSA-N,7127,COC1=C(C=C(C=C1)CC=C)OC,177.0915,[M-H],-1,133.2,0.306,0.0023,133.2,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Methoxybenzenes,3,7
Methyleugenol,C11H14O2,93-15-2,CAS_RN:93-15-2,ZYEMGPIYFIJGTP-UHFFFAOYSA-N,ZYEMGPIYFIJGTP-UHFFFAOYSA-N,7127,COC1=C(C=C(C=C1)CC=C)OC,179.1072,[M+H],1,138.1,0.396,0.0029,138.1,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Methoxybenzenes,3,7
Methyleugenol,C11H14O2,93-15-2,CAS_RN:93-15-2,ZYEMGPIYFIJGTP-UHFFFAOYSA-N,ZYEMGPIYFIJGTP-UHFFFAOYSA-N,7127,COC1=C(C=C(C=C1)CC=C)OC,201.0891,[M+Na],1,159.3,0.53,0.0033,159.3,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Methoxybenzenes,3,7
Methylgalactoside,C7H14O6,1824-94-8,CAS_RN:1824-94-8,HOVAGTYPODGVJG-VOQCIKJUSA-N,HOVAGTYPODGVJG-VOQCIKJUSA-N,94214,CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O,217.0681,[M+Na],1,145.4,0.082,6.00E-04,145.4,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
Methylsuccinic Acid,C5H8O4,498-21-5,CAS_RN:498-21-5,WXUAQHNMJWJLTG-UHFFFAOYSA-N,WXUAQHNMJWJLTG-UHFFFAOYSA-N,10349,CC(CC(=O)O)C(=O)O,131.0344,[M-H],-1,123.9,0.173,0.0014,123.9,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,3,7
Metolachlor,C15H22ClNO2,51218-45-2,CAS_RN:51218-45-2,WVQBLGZPHOPPFO-UHFFFAOYSA-N,WVQBLGZPHOPPFO-UHFFFAOYSA-N,4169,CCC1=CC=CC(=C1N(C(C)COC)C(=O)CCl)C,284.1417,[M+H],1,160.4,0.537,0.0033,160.4,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Anilides,3,7
Metolachlor,C15H22ClNO2,51218-45-2,CAS_RN:51218-45-2,WVQBLGZPHOPPFO-UHFFFAOYSA-N,WVQBLGZPHOPPFO-UHFFFAOYSA-N,4169,CCC1=CC=CC(=C1N(C(C)COC)C(=O)CCl)C,306.1237,[M+Na],1,174.7,0.713,0.0041,174.7,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Anilides,3,7
Metribuzin,C8H14N4OS,21087-64-9,CAS_RN:21087-64-9,FOXFZRUHNHCZPX-UHFFFAOYSA-N,FOXFZRUHNHCZPX-UHFFFAOYSA-N,30479,CC(C)(C)C1=NN=C(N(C1=O)N)SC,215.0967,[M+H],1,149.5,0.559,0.0037,149.5,1,Organic compounds,Organoheterocyclic compounds,Triazines,NA,3,7
Metribuzin,C8H14N4OS,21087-64-9,CAS_RN:21087-64-9,FOXFZRUHNHCZPX-UHFFFAOYSA-N,FOXFZRUHNHCZPX-UHFFFAOYSA-N,30479,CC(C)(C)C1=NN=C(N(C1=O)N)SC,237.0786,[M+Na],1,170.2,0.704,0.0041,170.2,1,Organic compounds,Organoheterocyclic compounds,Triazines,NA,3,7
Mevalonate,C6H12O4,150-97-0,CAS_RN:150-97-0,KJTLQQUUPVSXIM-ZCFIWIBFSA-N,KJTLQQUUPVSXIM-ZCFIWIBFSA-N,439230,C[C@@](CCO)(CC(=O)O)O,147.0657,[M-H],-1,129,0.738,0.0057,129,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,4,8
Mevalonate,C6H12O4,150-97-0,CAS_RN:150-97-0,KJTLQQUUPVSXIM-ZCFIWIBFSA-N,KJTLQQUUPVSXIM-ZCFIWIBFSA-N,439230,C[C@@](CCO)(CC(=O)O)O,171.062,[M+Na],1,132.9,0.084,6.00E-04,132.9,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,4,8
Mevalonic Acid-5-Pyrophosphate Tetralithium Salt Hydrate,C6H13O7P,868553-49-5,CAS_RN:868553-49-5,SIGQQUBJQXSAMW-LURJTMIESA-N,SIGQQUBJQXSAMW-LURJTMIESA-N,22833574,C[C@](CCOP(=O)(O)OP(=O)(O)O)(CC(=O)O)O,227.0321,[M-H],-1,139.5,0.379,0.0027,139.5,1,Organic compounds,Organic oxygen compounds,Organic oxoanionic compounds,Organic pyrophosphates,3,7
Mevalonic Acid-5-Pyrophosphate Tetralithium Salt Hydrate,C6H13O7P,868553-49-5,CAS_RN:868553-49-5,SIGQQUBJQXSAMW-LURJTMIESA-N,SIGQQUBJQXSAMW-LURJTMIESA-N,22833574,C[C@](CCOP(=O)(O)OP(=O)(O)O)(CC(=O)O)O,251.0297,[M+Na],1,151.3,1.245,0.0082,151.3,1,Organic compounds,Organic oxygen compounds,Organic oxoanionic compounds,Organic pyrophosphates,3,7
Mevalonolactone,C6H10O3,674-26-0,CAS_RN:674-26-0,JYVXNLLUYHCIIH-UHFFFAOYSA-N,JYVXNLLUYHCIIH-UHFFFAOYSA-N,10428,CC1(CCOC(=O)C1)O,153.0528,[M+Na],1,142.8,0.385,0.0027,142.8,1,Organic compounds,Organoheterocyclic compounds,Lactones,Delta valerolactones,3,7
MIFAGIK (Tryptic Peptide),C37H62N8O8S,135713-46-1,CAS_RN:135713-46-1,NNTQDVQYXNRVEB-UHFFFAOYSA-N,NNTQDVQYXNRVEB-UHFFFAOYSA-N,14818979,CCC(C)C(C(=O)NC(CCCCN)C(=O)O)NC(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C(C)CC)NC(=O)C(CCSC)N,390.2278,[M+2H],2,306.1,0.563,0.0018,153.1,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",6,6
MIFAGIK (Tryptic Peptide),C37H62N8O8S,135713-46-1,CAS_RN:135713-46-1,NNTQDVQYXNRVEB-UHFFFAOYSA-N,NNTQDVQYXNRVEB-UHFFFAOYSA-N,14818979,CCC(C)C(C(=O)NC(CCCCN)C(=O)O)NC(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C(C)CC)NC(=O)C(CCSC)N,779.4484,[M+H],1,274.9,0.465,0.0017,274.9,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",6,6
Monoethyl Phthalate,C10H10O4,2306-33-4,CAS_RN:2306-33-4,YWWHKOHZGJFMIE-UHFFFAOYSA-N,YWWHKOHZGJFMIE-UHFFFAOYSA-N,75318,CCOC(=O)C1=CC=CC=C1C(=O)O,193.0501,[M-H],-1,147.7,0.852,0.0058,147.7,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Benzoic acids and derivatives,3,7
Monoethyl Phthalate,C10H10O4,2306-33-4,CAS_RN:2306-33-4,YWWHKOHZGJFMIE-UHFFFAOYSA-N,YWWHKOHZGJFMIE-UHFFFAOYSA-N,75318,CCOC(=O)C1=CC=CC=C1C(=O)O,217.0477,[M+Na],1,154.7,0.648,0.0042,154.7,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Benzoic acids and derivatives,3,7
Myoinositol,C6H12O6,87-89-8,CAS_RN:87-89-8,CDAISMWEOUEBRE-GPIVLXJGSA-N,CDAISMWEOUEBRE-UHFFFAOYSA-N,892,C1(C(C(C(C(C1O)O)O)O)O)O,179.0552,[M-H],-1,131.5,0.448,0.0034,131.5,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Alcohols and polyols,4,8
Myoinositol,C6H12O6,87-89-8,CAS_RN:87-89-8,CDAISMWEOUEBRE-GPIVLXJGSA-N,CDAISMWEOUEBRE-UHFFFAOYSA-N,892,C1(C(C(C(C(C1O)O)O)O)O)O,203.0532,[M+Na],1,148.7,0.208,0.0014,148.7,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Alcohols and polyols,4,8
Myricetin,C15H10O8,529-44-2,CAS_RN:529-44-2,IKMDFBPHZNJCSN-UHFFFAOYSA-N,IKMDFBPHZNJCSN-UHFFFAOYSA-N,5281672,C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O,319.0454,[M+H],1,192.7,0.527,0.0027,192.7,1,Organic compounds,Phenylpropanoids and polyketides,Flavonoids,Flavones,3,7
Myricetin,C15H10O8,529-44-2,CAS_RN:529-44-2,IKMDFBPHZNJCSN-UHFFFAOYSA-N,IKMDFBPHZNJCSN-UHFFFAOYSA-N,5281672,C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O,341.0273,[M+Na],1,173.3,0.424,0.0024,173.3,1,Organic compounds,Phenylpropanoids and polyketides,Flavonoids,Flavones,3,7
Myristicin,C11H12O3,607-91-0,CAS_RN:607-91-0,BNWJOHGLIBDBOB-UHFFFAOYSA-N,BNWJOHGLIBDBOB-UHFFFAOYSA-N,4276,COC1=CC(=CC2=C1OCO2)CC=C,191.0708,[M-H],-1,144.2,0.153,0.0011,144.2,1,Organic compounds,Organoheterocyclic compounds,Benzodioxoles,NA,3,7
Myristicin,C11H12O3,607-91-0,CAS_RN:607-91-0,BNWJOHGLIBDBOB-UHFFFAOYSA-N,BNWJOHGLIBDBOB-UHFFFAOYSA-N,4276,COC1=CC(=CC2=C1OCO2)CC=C,193.0865,[M+H],1,140.8,0.505,0.0036,140.8,1,Organic compounds,Organoheterocyclic compounds,Benzodioxoles,NA,3,7
N-(3-Phenylpropionyl)-glycine,C11H13NO3,56613-60-6,CAS_RN:56613-60-6,XHSURMJJKAFELI-UHFFFAOYSA-N,XHSURMJJKAFELI-UHFFFAOYSA-N,1608347,C1=CC=C(C=C1)C(=O)CCNCC(=O)O,206.0817,[M-H],-1,160.2,1.476,0.0092,160.2,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",3,7
N-(3-Phenylpropionyl)-glycine,C11H13NO3,56613-60-6,CAS_RN:56613-60-6,XHSURMJJKAFELI-UHFFFAOYSA-N,XHSURMJJKAFELI-UHFFFAOYSA-N,1608347,C1=CC=C(C=C1)C(=O)CCNCC(=O)O,208.0974,[M+H],1,148.5,0.51,0.0034,148.5,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",3,7
N-(3-Phenylpropionyl)-glycine,C11H13NO3,56613-60-6,CAS_RN:56613-60-6,XHSURMJJKAFELI-UHFFFAOYSA-N,XHSURMJJKAFELI-UHFFFAOYSA-N,1608347,C1=CC=C(C=C1)C(=O)CCNCC(=O)O,230.0793,[M+Na],1,149.7,1.472,0.0098,149.7,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",3,7
N-Acetyl-beta-D-galactosamine,C8H15NO6,1811-31-0,CAS_RN:1811-31-0,OVRNDRQMDRJTHS-JAJWTYFOSA-N,OVRNDRQMDRJTHS-JAJWTYFOSA-N,440552,CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)O)O,260.0531,[M+K],1,151.4,0.115,8.00E-04,151.4,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
N-Acetyl-beta-D-galactosamine,C8H15NO6,1811-31-0,CAS_RN:1811-31-0,OVRNDRQMDRJTHS-JAJWTYFOSA-N,OVRNDRQMDRJTHS-JAJWTYFOSA-N,440552,CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)O)O,244.0792,[M+Na],1,150.3,0.115,8.00E-04,150.3,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
N-Acetyl-D-glucosamine,C8H15NO6,7512-17-6,CAS_RN:7512-17-6,OVRNDRQMDRJTHS-FMDGEEDCSA-N,OVRNDRQMDRJTHS-FMDGEEDCSA-N,24139,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O,220.0875,[M-H],-1,153.1,1.175,0.0077,153.1,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
N-Acetyl-D-glucosamine,C8H15NO6,7512-17-6,CAS_RN:7512-17-6,OVRNDRQMDRJTHS-FMDGEEDCSA-N,OVRNDRQMDRJTHS-FMDGEEDCSA-N,24139,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O,244.0795,[M+Na],1,150.7,0.173,0.0011,150.7,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,3,8
N-Acetyl-D-glucosamine,C8H15NO6,7512-17-6,CAS_RN:7512-17-6,OVRNDRQMDRJTHS-FMDGEEDCSA-N,OVRNDRQMDRJTHS-FMDGEEDCSA-N,24139,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O,244.0795,[M+Na],1,158.6,0.935,0.0059,158.6,2,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,6,"7, 8"
N-Acetyl-D-mannosamine,C8H15NO6,7772-94-3,CAS_RN:7772-94-3,OVRNDRQMDRJTHS-ZTVVOAFPSA-N,OVRNDRQMDRJTHS-ZTVVOAFPSA-N,439281,CC(=O)N[C@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O,244.0816,[M+Na],1,150,0.408,0.0027,150,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
N-Acetyl-D-Tryptophan,C13H14N2O3,1980-05-1,CAS_RN:1980-05-1,DZTHIGRZJZPRDV-GFCCVEGCSA-N,DZTHIGRZJZPRDV-GFCCVEGCSA-N,439917,CC(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)O,245.0926,[M-H],-1,161.4,0.174,0.0011,161.4,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",3,7
N-Acetyl-D-tryptophan,C13H14N2O3,1980-05-1,CAS_RN:1980-05-1,DZTHIGRZJZPRDV-GFCCVEGCSA-N,DZTHIGRZJZPRDV-GFCCVEGCSA-N,439917,CC(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)O,247.1083,[M+H],1,154.7,0.422,0.0027,154.7,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",3,7
N-Acetyl-D-tryptophan,C13H14N2O3,1980-05-1,CAS_RN:1980-05-1,DZTHIGRZJZPRDV-GFCCVEGCSA-N,DZTHIGRZJZPRDV-GFCCVEGCSA-N,439917,CC(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)O,269.0902,[M+Na],1,161.7,0.389,0.0024,161.7,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",3,7
N-Acetyl-DL-tryptophan,C13H14N2O3,87-32-1,CAS_RN:87-32-1,DZTHIGRZJZPRDV-UHFFFAOYSA-N,DZTHIGRZJZPRDV-UHFFFAOYSA-N,2002,CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O,245.0935,[M-H],-1,158.6,0.566,0.0036,158.6,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
N-Acetyl-DL-tryptophan,C13H14N2O3,87-32-1,CAS_RN:87-32-1,DZTHIGRZJZPRDV-UHFFFAOYSA-N,DZTHIGRZJZPRDV-UHFFFAOYSA-N,2002,CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O,247.1069,[M+H],1,153.4,0.838,0.0055,153.4,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
N-Acetyl-DL-tryptophan,C13H14N2O3,87-32-1,CAS_RN:87-32-1,DZTHIGRZJZPRDV-UHFFFAOYSA-N,DZTHIGRZJZPRDV-UHFFFAOYSA-N,2002,CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O,269.0906,[M+Na],1,158.1,0.739,0.0047,158.1,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
N-Acetyl-L-aspartic Acid,C6H9NO5,997-55-7,CAS_RN:997-55-7,OTCCIMWXFLJLIA-BYPYZUCNSA-N,OTCCIMWXFLJLIA-BYPYZUCNSA-N,65065,CC(=O)N[C@@H](CC(=O)O)C(=O)O,174.0408,[M-H],-1,131.3,0.693,0.0053,131.3,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
N-Acetyl-L-aspartic Acid,C6H9NO5,997-55-7,CAS_RN:997-55-7,OTCCIMWXFLJLIA-BYPYZUCNSA-N,OTCCIMWXFLJLIA-BYPYZUCNSA-N,65065,CC(=O)N[C@@H](CC(=O)O)C(=O)O,198.0356,[M+Na],1,139.3,0.126,9.00E-04,139.3,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
N-Acetyl-sulfamethoxazole,C12H13N3O4S,21312-10-7,CAS_RN:21312-10-7,GXPIUNZCALHVBA-UHFFFAOYSA-N,GXPIUNZCALHVBA-UHFFFAOYSA-N,65280,CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C,294.0548,[M-H],-1,171.5,0.058,3.00E-04,171.5,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Benzenesulfonamides,3,7
N-Acetyl-sulfamethoxazole,C12H13N3O4S,21312-10-7,CAS_RN:21312-10-7,GXPIUNZCALHVBA-UHFFFAOYSA-N,GXPIUNZCALHVBA-UHFFFAOYSA-N,65280,CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C,296.0705,[M+H],1,170.4,0.503,0.003,170.4,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Benzenesulfonamides,3,7
N-Acetyl-sulfamethoxazole,C12H13N3O4S,21312-10-7,CAS_RN:21312-10-7,GXPIUNZCALHVBA-UHFFFAOYSA-N,GXPIUNZCALHVBA-UHFFFAOYSA-N,65280,CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C,318.0524,[M+Na],1,177.4,1.636,0.0092,177.4,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Benzenesulfonamides,3,7
N-Acetylalanine,C5H9NO3,97-69-8,CAS_RN:97-69-8,KTHDTJVBEPMMGL-VKHMYHEASA-N,KTHDTJVBEPMMGL-VKHMYHEASA-N,88064,C[C@@H](C(=O)O)NC(=O)C,154.0473,[M+Na],1,134.7,0.287,0.0021,134.7,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
N-Acetylcysteine,C5H9NO3S,616-91-1,CAS_RN:616-91-1,PWKSKIMOESPYIA-BYPYZUCNSA-N,PWKSKIMOESPYIA-BYPYZUCNSA-N,12035,CC(=O)N[C@@H](CS)C(=O)O,186.0194,[M+Na],1,140.9,0.222,0.0016,140.9,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
N-Acetylglutamate,C7H11NO5,1188-37-0,CAS_RN:1188-37-0,RFMMMVDNIPUKGG-YFKPBYRVSA-N,RFMMMVDNIPUKGG-YFKPBYRVSA-N,70914,CC(=O)N[C@@H](CCC(=O)O)C(=O)O,210.0387,[M-2H+Na],-1,143.5,0.419,0.0029,143.5,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
N-Acetylglutamate,C7H11NO5,1188-37-0,CAS_RN:1188-37-0,RFMMMVDNIPUKGG-YFKPBYRVSA-N,RFMMMVDNIPUKGG-YFKPBYRVSA-N,70914,CC(=O)N[C@@H](CCC(=O)O)C(=O)O,188.0563,[M-H],-1,137,0.263,0.0019,137,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
N-Acetylglutamate,C7H11NO5,1188-37-0,CAS_RN:1188-37-0,RFMMMVDNIPUKGG-YFKPBYRVSA-N,RFMMMVDNIPUKGG-YFKPBYRVSA-N,70914,CC(=O)N[C@@H](CCC(=O)O)C(=O)O,212.054,[M+Na],1,142.5,0.129,9.00E-04,142.5,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
N-Acetylglycine ,C4H7NO3,543-24-8,CAS_RN:543-24-8,OKJIRPAQVSHGFK-UHFFFAOYSA-N,OKJIRPAQVSHGFK-UHFFFAOYSA-N,10972,CC(=O)NCC(=O)O,140.0311,[M+Na],1,132.3,1.402,0.0106,132.3,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
N-Acetylleucine,C8H15NO3,1188-21-2,CAS_RN:1188-21-2,WXNXCEHXYPACJF-ZETCQYMHSA-N,WXNXCEHXYPACJF-ZETCQYMHSA-N,70912,CC(C)C[C@@H](C(=O)O)NC(=O)C,172.0976,[M-H],-1,140.7,0.478,0.0034,140.7,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
N-Acetylleucine,C8H15NO3,1188-21-2,CAS_RN:1188-21-2,WXNXCEHXYPACJF-ZETCQYMHSA-N,WXNXCEHXYPACJF-ZETCQYMHSA-N,70912,CC(C)C[C@@H](C(=O)O)NC(=O)C,196.0944,[M+Na],1,150.1,0.383,0.0026,150.1,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
N-Acetylmethionine,C7H13NO3S,1115-47-5,CAS_RN:1115-47-5,XUYPXLNMDZIRQH-LURJTMIESA-N,XUYPXLNMDZIRQH-LURJTMIESA-N,448580,CC(=O)N[C@@H](CCSC)C(=O)O,190.0545,[M-H],-1,142.7,0.585,0.0041,142.7,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
N-Acetylmethionine,C7H13NO3S,1115-47-5,CAS_RN:1115-47-5,XUYPXLNMDZIRQH-LURJTMIESA-N,XUYPXLNMDZIRQH-LURJTMIESA-N,448580,CC(=O)N[C@@H](CCSC)C(=O)O,214.0505,[M+Na],1,150.2,0.236,0.0016,150.2,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
N-Acetylneuraminate,C11H19NO9,131-48-6,CAS_RN:131-48-6,SQVRNKJHWKZAKO-PFQGKNLYSA-N,SQVRNKJHWKZAKO-PFQGKNLYSA-N,445063,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)O,330.0859,[M-2H+Na],-1,171.3,0.183,0.0011,171.3,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
N-Acetylneuraminate,C11H19NO9,131-48-6,CAS_RN:131-48-6,SQVRNKJHWKZAKO-PFQGKNLYSA-N,SQVRNKJHWKZAKO-PFQGKNLYSA-N,445063,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)O,308.1018,[M-H],-1,158.4,0.299,0.0019,158.4,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
N-Acetylneuraminate,C11H19NO9,131-48-6,CAS_RN:131-48-6,SQVRNKJHWKZAKO-PFQGKNLYSA-N,SQVRNKJHWKZAKO-PFQGKNLYSA-N,445063,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)O,308.1018,[M-H],-1,163.7,0.171,0.001,163.7,2,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
N-Acetylneuraminate,C11H19NO9,131-48-6,CAS_RN:131-48-6,SQVRNKJHWKZAKO-PFQGKNLYSA-N,SQVRNKJHWKZAKO-PFQGKNLYSA-N,445063,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)O,310.1131,[M+H],1,166.6,0.545,0.0033,166.6,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
N-Acetylneuraminate,C11H19NO9,131-48-6,CAS_RN:131-48-6,SQVRNKJHWKZAKO-PFQGKNLYSA-N,SQVRNKJHWKZAKO-PFQGKNLYSA-N,445063,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)O,332.0948,[M+Na],1,168.4,0.556,0.0033,168.4,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
N-Acetylphenylalanine,C11H13NO3,2018-61-3,CAS_RN:2018-61-3,CBQJSKKFNMDLON-JTQLQIEISA-N,CBQJSKKFNMDLON-JTQLQIEISA-N,74839,CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O,206.0826,[M-H],-1,147.1,0.469,0.0032,147.1,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
N-Acetylphenylalanine,C11H13NO3,2018-61-3,CAS_RN:2018-61-3,CBQJSKKFNMDLON-JTQLQIEISA-N,CBQJSKKFNMDLON-JTQLQIEISA-N,74839,CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O,230.0782,[M+Na],1,149.6,0.287,0.0019,149.6,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
N-Acetylproline,C7H11NO3,68-95-1,CAS_RN:68-95-1,GNMSLDIYJOSUSW-UHFFFAOYSA-M,GNMSLDIYJOSUSW-UHFFFAOYSA-N,322640,CC(=O)N1CCCC1C(=O)O,156.0678,[M-H],-1,134.1,0.925,0.0069,134.1,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
N-Acetylproline,C7H11NO3,68-95-1,CAS_RN:68-95-1,GNMSLDIYJOSUSW-UHFFFAOYSA-M,GNMSLDIYJOSUSW-UHFFFAOYSA-N,322640,CC(=O)N1CCCC1C(=O)O,180.063,[M+Na],1,140.5,0.374,0.0027,140.5,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
N-Acetylputrescine,C6H14N2O,18233-70-0,CAS_RN:18233-70-0,KLZGKIDSEJWEDW-UHFFFAOYSA-N,KLZGKIDSEJWEDW-UHFFFAOYSA-N,122356,CC(=O)NCCCCN,131.1179,[M+H],1,128.4,0.359,0.0028,128.4,1,Organic compounds,Organic acids and derivatives,Carboximidic acids and derivatives,Carboximidic acids,4,8
N-Acetylputrescine,C6H14N2O,18233-70-0,CAS_RN:18233-70-0,KLZGKIDSEJWEDW-UHFFFAOYSA-N,KLZGKIDSEJWEDW-UHFFFAOYSA-N,122356,CC(=O)NCCCCN,153.0998,[M+Na],1,134.3,0.403,0.003,134.3,1,Organic compounds,Organic acids and derivatives,Carboximidic acids and derivatives,Carboximidic acids,4,8
N-Acetylserine,C5H9NO4,97-14-3,CAS_RN:97-14-3,JJIHLJJYMXLCOY-UHFFFAOYSA-N,JJIHLJJYMXLCOY-UHFFFAOYSA-N,352294,CC(=O)NC(CO)C(=O)O,146.046,[M-H],-1,127.5,0.67,0.0053,127.5,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
N-Acetylserine,C5H9NO4,97-14-3,CAS_RN:97-14-3,JJIHLJJYMXLCOY-UHFFFAOYSA-N,JJIHLJJYMXLCOY-UHFFFAOYSA-N,352294,CC(=O)NC(CO)C(=O)O,170.0424,[M+Na],1,133.4,0.15,0.0011,133.4,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
N-Acetylserotonin,C12H14N2O2,1210-83-9,CAS_RN:1210-83-9,MVAWJSIDNICKHF-UHFFFAOYSA-N,MVAWJSIDNICKHF-UHFFFAOYSA-N,903,CC(=O)NCCC1=CNC2=C1C=C(C=C2)O,217.0979,[M-H],-1,150.6,0.274,0.0018,150.6,1,Organic compounds,Organoheterocyclic compounds,Indoles and derivatives,Hydroxyindoles,4,8
N-Acetylserotonin,C12H14N2O2,1210-83-9,CAS_RN:1210-83-9,MVAWJSIDNICKHF-UHFFFAOYSA-N,MVAWJSIDNICKHF-UHFFFAOYSA-N,903,CC(=O)NCCC1=CNC2=C1C=C(C=C2)O,219.1122,[M+H],1,149.8,0.48,0.0032,149.8,1,Organic compounds,Organoheterocyclic compounds,Indoles and derivatives,Hydroxyindoles,4,8
N-Acetylserotonin,C12H14N2O2,1210-83-9,CAS_RN:1210-83-9,MVAWJSIDNICKHF-UHFFFAOYSA-N,MVAWJSIDNICKHF-UHFFFAOYSA-N,903,CC(=O)NCCC1=CNC2=C1C=C(C=C2)O,241.0946,[M+Na],1,153.8,0.441,0.0029,153.8,1,Organic compounds,Organoheterocyclic compounds,Indoles and derivatives,Hydroxyindoles,4,8
N-alpha-Acetyl-L-asparagine,C6H10N2O4,4033-40-3,CAS_RN:4033-40-3,HXFOXFJUNFFYMO-BYPYZUCNSA-N,HXFOXFJUNFFYMO-BYPYZUCNSA-N,99715,CC(=O)N[C@@H](CC(=O)N)C(=O)O,173.0562,[M-H],-1,137.4,0.612,0.0045,137.4,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",3,7
N-alpha-Acetyllysine,C8H16N2O3,1946-82-3,CAS_RN:1946-82-3,VEYYWZRYIYDQJM-ZETCQYMHSA-N,VEYYWZRYIYDQJM-ZETCQYMHSA-N,92907,CC(=O)N[C@@H](CCCCN)C(=O)O,187.109,[M-H],-1,145.1,0.171,0.0012,145.1,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
N-alpha-Acetyllysine,C8H16N2O3,1946-82-3,CAS_RN:1946-82-3,VEYYWZRYIYDQJM-ZETCQYMHSA-N,VEYYWZRYIYDQJM-ZETCQYMHSA-N,92907,CC(=O)N[C@@H](CCCCN)C(=O)O,189.1239,[M+H],1,145.6,0.236,0.0016,145.6,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
N-alpha-Acetyllysine,C8H16N2O3,1946-82-3,CAS_RN:1946-82-3,VEYYWZRYIYDQJM-ZETCQYMHSA-N,VEYYWZRYIYDQJM-ZETCQYMHSA-N,92907,CC(=O)N[C@@H](CCCCN)C(=O)O,211.1044,[M+Na],1,144.5,0.173,0.0012,144.5,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
N-Formyl-L-methionine,C6H11NO3S,4289-98-9,CAS_RN:4289-98-9,PYUSHNKNPOHWEZ-YFKPBYRVSA-N,PYUSHNKNPOHWEZ-YFKPBYRVSA-N,439750,CSCC[C@@H](C(=O)O)NC=O,176.0392,[M-H],-1,136.3,0.535,0.0039,136.3,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
N-Formyl-L-methionine,C6H11NO3S,4289-98-9,CAS_RN:4289-98-9,PYUSHNKNPOHWEZ-YFKPBYRVSA-N,PYUSHNKNPOHWEZ-YFKPBYRVSA-N,439750,CSCC[C@@H](C(=O)O)NC=O,200.0354,[M+Na],1,145.5,0.299,0.0021,145.5,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
N-Methyl-L-glutamate,C6H11NO4,6753-62-4,CAS_RN:6753-62-4,XLBVNMSMFQMKEY-BYPYZUCNSA-N,XLBVNMSMFQMKEY-BYPYZUCNSA-N,439377,CN[C@@H](CCC(=O)O)C(=O)O,182.0437,[M-2H+Na],-1,137.4,0.566,0.0041,137.4,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
N-Methyl-L-glutamate,C6H11NO4,6753-62-4,CAS_RN:6753-62-4,XLBVNMSMFQMKEY-BYPYZUCNSA-N,XLBVNMSMFQMKEY-BYPYZUCNSA-N,439377,CN[C@@H](CCC(=O)O)C(=O)O,160.0612,[M-H],-1,124.5,1.195,0.0096,124.5,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
N-Methyl-L-glutamate,C6H11NO4,35989-16-3,CAS_RN:35989-16-3,XLBVNMSMFQMKEY-BYPYZUCNSA-N,XLBVNMSMFQMKEY-BYPYZUCNSA-N,439377,CN[C@@H](CCC(=O)O)C(=O)O,162.0766,[M+H],1,132.6,0.391,0.0029,132.6,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",7,"7, 8"
N-Methylaspartate,C5H9NO4,6384-92-5,CAS_RN:6384-92-5,HOKKHZGPKSLGJE-GSVOUGTGSA-N,HOKKHZGPKSLGJE-GSVOUGTGSA-N,22880,CN[C@H](CC(=O)O)C(=O)O,146.0455,[M-H],-1,124.5,1.195,0.0096,124.5,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
N-Methylaspartate,C5H9NO4,6384-92-5,CAS_RN:6384-92-5,HOKKHZGPKSLGJE-GSVOUGTGSA-N,HOKKHZGPKSLGJE-GSVOUGTGSA-N,22880,CN[C@H](CC(=O)O)C(=O)O,148.0589,[M+H],1,130.1,0.208,0.0016,130.1,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
N-Methylaspartate,C5H9NO4,6384-92-5,CAS_RN:6384-92-5,HOKKHZGPKSLGJE-GSVOUGTGSA-N,HOKKHZGPKSLGJE-GSVOUGTGSA-N,22880,CN[C@H](CC(=O)O)C(=O)O,170.0417,[M+Na],1,134.8,0.299,0.0022,134.8,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
N-Methyltryptamine,C11H14N2,61-49-4,CAS_RN:61-49-4,NCIKQJBVUNUXLW-UHFFFAOYSA-N,NCIKQJBVUNUXLW-UHFFFAOYSA-N,6088,CNCCC1=CNC2=CC=CC=C21,175.1224,[M+H],1,142.8,0.486,0.0034,142.8,1,Organic compounds,Organoheterocyclic compounds,Indoles and derivatives,Tryptamines and derivatives,4,8
"N,N-Dimethylarginine Dihydrochloride",C8H18N4O2,220805-22-1,CAS_RN:220805-22-1,SYLNVYJOPZWPJI-ILKKLZGPSA-N,YDGMGEXADBMOMJ-LURJTMIESA-N,123831,CN(C)C(=NCCC[C@@H](C(=O)O)N)N,203.1491,[M+H],1,144.4,0.552,0.0038,144.4,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",8,8
"N,N-Dimethylarginine Dihydrochloride",C8H18N4O2,220805-22-1,CAS_RN:220805-22-1,SYLNVYJOPZWPJI-ILKKLZGPSA-N,YDGMGEXADBMOMJ-LURJTMIESA-N,123831,CN(C)C(=NCCC[C@@H](C(=O)O)N)N,225.1312,[M+Na],1,158.2,0.798,0.005,158.2,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",8,8
"N,N-Dimethylglycine",C4H9NO2,1118-68-9,CAS_RN:1118-68-9,FFDGPVCHZBVARC-UHFFFAOYSA-N,FFDGPVCHZBVARC-UHFFFAOYSA-N,673,CN(C)CC(=O)O,104.0712,[M+H],1,123.1,0.467,0.0038,123.1,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",3,7
"N,N-Dimethylglycine Ethyl Ester",C6H13NO2,33229-89-9,CAS_RN:33229-89-9,BGCNBOFPABQGNG-UHFFFAOYSA-N,BGCNBOFPABQGNG-UHFFFAOYSA-N,118412,CCOC(=O)CN(C)C,132.1024,[M+H],1,127.9,0.325,0.0025,127.9,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,4
"N,N,N-Trimethyllysine",C9H20N2O2,55528-53-5,CAS_RN:55528-53-5,MXNRLFUSFKVQSK-UHFFFAOYSA-O,MXNRLFUSFKVQSK-UHFFFAOYSA-O,159660,C[N+](C)(C)CCCCC(C(=O)O)N,189.1608,[M+H],1,141.8,0.171,0.0012,141.8,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
"N,N_-Dimethyl-L-arginine",C8H18N4O2,1266235-58-8,CAS_RN:1266235-58-8,HISUXCNNXYEHER-YJSASASGSA-N,YDGMGEXADBMOMJ-LURJTMIESA-N,123831,CN(C)C(=NCCC[C@@H](C(=O)O)N)N,201.1361,[M-H],-1,148.1,0.167,0.0011,148.1,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",5,8
"N,N_-Dimethyl-L-arginine",C8H18N4O2,1266235-58-8,CAS_RN:1266235-58-8,HISUXCNNXYEHER-YJSASASGSA-N,YDGMGEXADBMOMJ-LURJTMIESA-N,123831,CN(C)C(=NCCC[C@@H](C(=O)O)N)N,203.1484,[M+H],1,144.4,0.552,0.0038,144.4,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",8,8
"N,N_-Dimethyl-L-arginine",C8H18N4O2,1266235-58-8,CAS_RN:1266235-58-8,HISUXCNNXYEHER-YJSASASGSA-N,YDGMGEXADBMOMJ-LURJTMIESA-N,123831,CN(C)C(=NCCC[C@@H](C(=O)O)N)N,225.13,[M+Na],1,158.2,0.798,0.005,158.2,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",8,8
N1-Acetylspermine,C12H28N4O,77928-70-2,CAS_RN:77928-70-2,GUNURVWAJRRUAV-UHFFFAOYSA-Q,GUNURVWAJRRUAV-UHFFFAOYSA-N,916,CC(=O)NCCCNCCCCNCCCN,245.2342,[M+H],1,158.1,0.191,0.0012,158.1,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,Carboxylic acid derivatives,4,8
N1-Acetylspermine,C12H28N4O,77928-70-2,CAS_RN:77928-70-2,GUNURVWAJRRUAV-UHFFFAOYSA-Q,GUNURVWAJRRUAV-UHFFFAOYSA-N,916,CC(=O)NCCCNCCCCNCCCN,267.2153,[M+Na],1,162.3,0.673,0.0041,162.3,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,Carboxylic acid derivatives,4,8
N6-(delta2-Isopentenyl)-adenine,C10H13N5,2365-40-4,CAS_RN:2365-40-4,HYVABZIGRDEKCD-UHFFFAOYSA-N,HYVABZIGRDEKCD-UHFFFAOYSA-N,92180,CC(=CCNC1=NC=NC2=C1NC=N2)C,202.111,[M-H],-1,150.8,0.668,0.0044,150.8,1,Organic compounds,Organoheterocyclic compounds,Imidazopyrimidines,Purines and purine derivatives,4,8
N6-(delta2-Isopentenyl)-adenine,C10H13N5,2365-40-4,CAS_RN:2365-40-4,HYVABZIGRDEKCD-UHFFFAOYSA-N,HYVABZIGRDEKCD-UHFFFAOYSA-N,92180,CC(=CCNC1=NC=NC2=C1NC=N2)C,204.124,[M+H],1,145.4,0.287,0.002,145.4,1,Organic compounds,Organoheterocyclic compounds,Imidazopyrimidines,Purines and purine derivatives,4,8
NADP,C21H28N7O17P3,698999-85-8,CAS_RN:698999-85-8,JNUMDLCHLVUHFS-UHFFFAOYSA-M,XJLXINKUBYWONI-UHFFFAOYSA-O,929,C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)N,764.0518,[M-2H+Na],-1,231.6,0.314,0.0014,231.6,1,Organic compounds,"Nucleosides, nucleotides, and analogues",(5'->5')-dinucleotides,NA,8,8
NADP,C21H28N7O17P3,698999-85-8,CAS_RN:698999-85-8,JNUMDLCHLVUHFS-UHFFFAOYSA-M,XJLXINKUBYWONI-UHFFFAOYSA-O,929,C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)N,742.0697,[M-H],-1,230.7,0.323,0.0014,230.7,1,Organic compounds,"Nucleosides, nucleotides, and analogues",(5'->5')-dinucleotides,NA,8,8
NADP,C21H30N7O17P3,698999-85-8,CAS_RN:698999-85-8,JNUMDLCHLVUHFS-UHFFFAOYSA-M,XJLXINKUBYWONI-UHFFFAOYSA-O,929,C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)N,760.0788,[M-H+H2O],-1,243.9,0.56,0.0023,243.9,1,Organic compounds,"Nucleosides, nucleotides, and analogues",(5'->5')-dinucleotides,NA,4,8
NADP,C21H28N7O17P3,698999-85-8,CAS_RN:698999-85-8,JNUMDLCHLVUHFS-UHFFFAOYSA-M,XJLXINKUBYWONI-UHFFFAOYSA-O,929,C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)N,744.0791,[M+H],1,232.7,0.34,0.0015,232.7,1,Organic compounds,"Nucleosides, nucleotides, and analogues",(5'->5')-dinucleotides,NA,4,8
NADP,C21H28N7O17P3,698999-85-8,CAS_RN:698999-85-8,JNUMDLCHLVUHFS-UHFFFAOYSA-M,XJLXINKUBYWONI-UHFFFAOYSA-O,929,C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)N,782.026,[M+K],1,242.9,0.777,0.0032,242.9,1,Organic compounds,"Nucleosides, nucleotides, and analogues",(5'->5')-dinucleotides,NA,4,8
NADP,C21H28N7O17P3,698999-85-8,CAS_RN:698999-85-8,JNUMDLCHLVUHFS-UHFFFAOYSA-M,XJLXINKUBYWONI-UHFFFAOYSA-O,929,C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)N,766.0609,[M+Na],1,241.1,0.332,0.0014,241.1,1,Organic compounds,"Nucleosides, nucleotides, and analogues",(5'->5')-dinucleotides,NA,4,8
NADPH,C21H31N7O17P3,2646-71-1,CAS_RN:2646-71-1,ACFIXJIJDZMPPO-NNYOXOHSSA-N,ACFIXJIJDZMPPO-NNYOXOHSSA-N,5884,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=C(N=CN=C54)N)OP(=O)(O)O)O)O)O,744.0837,[M-H],-1,246.7,0.34,0.0014,246.7,1,Organic compounds,"Nucleosides, nucleotides, and analogues",(5'->5')-dinucleotides,NA,4,8
NADPH,C21H31N7O17P3,2646-71-1,CAS_RN:2646-71-1,ACFIXJIJDZMPPO-NNYOXOHSSA-N,ACFIXJIJDZMPPO-NNYOXOHSSA-N,5884,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=C(N=CN=C54)N)OP(=O)(O)O)O)O)O,744.0825,[M+H],1,232.4,0.311,0.0013,232.4,1,Organic compounds,"Nucleosides, nucleotides, and analogues",(5'->5')-dinucleotides,NA,4,8
NADPH,C21H31N7O17P3,2646-71-1,CAS_RN:2646-71-1,ACFIXJIJDZMPPO-NNYOXOHSSA-N,ACFIXJIJDZMPPO-NNYOXOHSSA-N,5884,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=C(N=CN=C54)N)OP(=O)(O)O)O)O)O,766.0666,[M+Na],1,240.7,0.435,0.0018,240.7,1,Organic compounds,"Nucleosides, nucleotides, and analogues",(5'->5')-dinucleotides,NA,4,8
Naphthalene,C10H8,91-20-3,CAS_RN:91-20-3,UFWIBTONFRDIAS-UHFFFAOYSA-N,UFWIBTONFRDIAS-UHFFFAOYSA-N,931,C1=CC=C2C=CC=CC2=C1,128.0626,[M*],1,117.7,0.656,0.0056,117.7,1,Organic compounds,Benzenoids,Naphthalenes,NA,4,"1, 7"
Naphthalene,C10H8,91-20-3,CAS_RN:91-20-3,UFWIBTONFRDIAS-UHFFFAOYSA-N,UFWIBTONFRDIAS-UHFFFAOYSA-N,931,C1=CC=C2C=CC=CC2=C1,129.0704,[M+H],1,119.2,0.974,0.0082,119.2,1,Organic compounds,Benzenoids,Naphthalenes,NA,4,"1, 7"
Naproxen,C14H14O3,22204-53-1,CAS_RN:22204-53-1,CMWTZPSULFXXJA-VIFPVBQESA-N,CMWTZPSULFXXJA-VIFPVBQESA-N,156391,C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O,231.1021,[M+H],1,153.9,0.458,0.003,153.9,1,Organic compounds,Benzenoids,Naphthalenes,NA,3,7
Naproxen,C14H14O3,22204-53-1,CAS_RN:22204-53-1,CMWTZPSULFXXJA-VIFPVBQESA-N,CMWTZPSULFXXJA-VIFPVBQESA-N,156391,C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O,253.0841,[M+Na],1,162.8,0.509,0.0031,162.8,1,Organic compounds,Benzenoids,Naphthalenes,NA,3,7
Naringenin,C15H12O5,480-41-1,CAS_RN:480-41-1,FTVWIRXFELQLPI-ZDUSSCGKSA-N,FTVWIRXFELQLPI-ZDUSSCGKSA-N,439246,C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O,271.0606,[M-H],-1,166.8,0.725,0.0043,166.8,1,Organic compounds,Phenylpropanoids and polyketides,Flavonoids,Flavans,3,7
Naringenin,C15H12O5,480-41-1,CAS_RN:480-41-1,FTVWIRXFELQLPI-ZDUSSCGKSA-N,FTVWIRXFELQLPI-ZDUSSCGKSA-N,439246,C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O,273.0763,[M+H],1,166.9,0.437,0.0026,166.9,1,Organic compounds,Phenylpropanoids and polyketides,Flavonoids,Flavans,3,7
Naringin,C27H32O14,10236-47-2,CAS_RN:10236-47-2,DFPMSGMNTNDNHN-ZPHOTFPESA-N,DFPMSGMNTNDNHN-ZPHOTFPESA-N,442428,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,579.1714,[M-H],-1,216.6,0.058,3.00E-04,216.6,1,Organic compounds,Phenylpropanoids and polyketides,Flavonoids,Flavonoid glycosides,3,7
Naringin,C27H32O14,10236-47-2,CAS_RN:10236-47-2,DFPMSGMNTNDNHN-ZPHOTFPESA-N,DFPMSGMNTNDNHN-ZPHOTFPESA-N,442428,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,581.187,[M+H],1,239.1,0.476,0.002,239.1,1,Organic compounds,Phenylpropanoids and polyketides,Flavonoids,Flavonoid glycosides,3,7
Naringin,C27H32O14,10236-47-2,CAS_RN:10236-47-2,DFPMSGMNTNDNHN-ZPHOTFPESA-N,DFPMSGMNTNDNHN-ZPHOTFPESA-N,442428,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,603.169,[M+Na],1,232.5,0.609,0.0026,232.5,1,Organic compounds,Phenylpropanoids and polyketides,Flavonoids,Flavonoid glycosides,3,7
Nervonate,C24H46O2,506-37-6,CAS_RN:506-37-6,GWHCXVQVJPWHRF-KTKRTIGZSA-N,GWHCXVQVJPWHRF-KTKRTIGZSA-N,5281120,CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O,365.3405,[M-H],-1,197.3,0.445,0.0023,197.3,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,4,8
Nervonate,C24H46O2,506-37-6,CAS_RN:506-37-6,GWHCXVQVJPWHRF-KTKRTIGZSA-N,GWHCXVQVJPWHRF-KTKRTIGZSA-N,5281120,CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O,389.3375,[M+Na],1,204.4,0.254,0.0012,204.4,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,4,8
Neurotensin,C78H121N21O20,58889-67-1,CAS_RN:58889-67-1,PCJGZPGTCUMMOT-ISULXFBGSA-N,PCJGZPGTCUMMOT-ISULXFBGSA-N,25077406,CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]5CCC(=O)N5,836.9626,[M+2H],2,434.9,0.62,0.0014,217.4,1,Organic compounds,Organic polymers,Polypeptides,NA,6,6
Neurotensin,C78H121N21O20,58889-67-1,CAS_RN:58889-67-1,PCJGZPGTCUMMOT-ISULXFBGSA-N,PCJGZPGTCUMMOT-ISULXFBGSA-N,25077406,CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]5CCC(=O)N5,558.311,[M+3H],3,526.7,1.797,0.0034,175.6,1,Organic compounds,Organic polymers,Polypeptides,NA,6,6
Nicotinamide,C6H6N2O,98-92-0,CAS_RN:98-92-0,DFPAKSUCGFBDDF-UHFFFAOYSA-N,DFPAKSUCGFBDDF-UHFFFAOYSA-N,936,C1=CC(=CN=C1)C(=O)N,123.0557,[M+H],1,126.7,1.731,0.0137,126.7,1,Organic compounds,Organoheterocyclic compounds,Pyridines and derivatives,Pyridinecarboxylic acids and derivatives,7,"7, 8"
Nicotinamide,C6H6N2O,98-92-0,CAS_RN:98-92-0,DFPAKSUCGFBDDF-UHFFFAOYSA-N,DFPAKSUCGFBDDF-UHFFFAOYSA-N,936,C1=CC(=CN=C1)C(=O)N,146.0218,[M+Na],1,136.4,0.484,0.0035,136.4,1,Organic compounds,Organoheterocyclic compounds,Pyridines and derivatives,Pyridinecarboxylic acids and derivatives,3,8
Nicotinamide Hypoxanthine Dinucleotide,C21H26N6O15P2,104809-38-3,CAS_RN:104809-38-3,WEXDNVMJQPCPEE-UHFFFAOYSA-N,DGVSIBCCYUVRNA-UHFFFAOYSA-O,135421870,C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CNC5=O)O)O)O)O)C(=O)N,685.068,[M-2H+Na],-1,217.2,0.173,8.00E-04,217.2,1,Organic compounds,"Nucleosides, nucleotides, and analogues",(5'->5')-dinucleotides,NA,4,8
Nicotinamide Hypoxanthine Dinucleotide,C21H26N6O15P2,104809-38-3,CAS_RN:104809-38-3,WEXDNVMJQPCPEE-UHFFFAOYSA-N,DGVSIBCCYUVRNA-UHFFFAOYSA-O,135421870,C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CNC5=O)O)O)O)O)C(=O)N,663.0855,[M-H],-1,217.7,0.222,0.001,217.7,1,Organic compounds,"Nucleosides, nucleotides, and analogues",(5'->5')-dinucleotides,NA,4,8
Nicotinamide Hypoxanthine Dinucleotide,C21H27N6O15P2,1851-07-6,CAS_RN:1851-07-6,DGVSIBCCYUVRNA-NNYOXOHSSA-O,DGVSIBCCYUVRNA-NNYOXOHSSA-O,135398705,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=CNC5=O)O)O)O)O)C(=O)N,666.1088,[M+H],1,221.4,1.029,0.0046,221.4,1,Organic compounds,"Nucleosides, nucleotides, and analogues",(5'->5')-dinucleotides,NA,3,7
Nicotinamide Hypoxanthine Dinucleotide,C21H26N6O15P2,104809-38-3,CAS_RN:104809-38-3,WEXDNVMJQPCPEE-UHFFFAOYSA-N,DGVSIBCCYUVRNA-UHFFFAOYSA-O,135421870,C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CNC5=O)O)O)O)O)C(=O)N,665.0966,[M+H],1,220.8,0.777,0.0035,220.8,1,Organic compounds,"Nucleosides, nucleotides, and analogues",(5'->5')-dinucleotides,NA,4,8
Nicotinamide Hypoxanthine Dinucleotide,C21H27N6O15P2,1851-07-6,CAS_RN:1851-07-6,DGVSIBCCYUVRNA-NNYOXOHSSA-O,DGVSIBCCYUVRNA-NNYOXOHSSA-O,135398705,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=CNC5=O)O)O)O)O)C(=O)N,688.0907,[M+Na],1,230.5,0.365,0.0016,230.5,1,Organic compounds,"Nucleosides, nucleotides, and analogues",(5'->5')-dinucleotides,NA,3,7
Nicotinamide Hypoxanthine Dinucleotide,C21H26N6O15P2,104809-38-3,CAS_RN:104809-38-3,WEXDNVMJQPCPEE-UHFFFAOYSA-N,DGVSIBCCYUVRNA-UHFFFAOYSA-O,135421870,C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CNC5=O)O)O)O)O)C(=O)N,687.0784,[M+Na],1,229.4,0.556,0.0024,229.4,1,Organic compounds,"Nucleosides, nucleotides, and analogues",(5'->5')-dinucleotides,NA,4,8
Nicotinamide Mononucleotide,C11H15N2O8P,1094-61-7,CAS_RN:1094-61-7,DAYLJWODMCOQEW-TURQNECASA-N,DAYLJWODMCOQEW-TURQNECASA-O,14181,C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)N,335.0628,[M+H],1,165.8,0.608,0.0037,165.8,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyridine nucleotides,Nicotinamide nucleotides,7,"7, 8"
Nicotinate,C6H5NO2,59-67-6,CAS_RN:59-67-6,PVNIIMVLHYAWGP-UHFFFAOYSA-N,PVNIIMVLHYAWGP-UHFFFAOYSA-N,938,C1=CC(=CN=C1)C(=O)O,122.0271,[M-H],-1,121.3,0.727,0.006,121.3,1,Organic compounds,Organoheterocyclic compounds,Pyridines and derivatives,Pyridinecarboxylic acids and derivatives,4,8
Nicotinate,C6H5NO2,59-67-6,CAS_RN:59-67-6,PVNIIMVLHYAWGP-UHFFFAOYSA-N,PVNIIMVLHYAWGP-UHFFFAOYSA-N,938,C1=CC(=CN=C1)C(=O)O,124.0407,[M+H],1,123.9,0.171,0.0014,123.9,1,Organic compounds,Organoheterocyclic compounds,Pyridines and derivatives,Pyridinecarboxylic acids and derivatives,4,8
Nicotinic Acid Adenine Dinucleotide Phosphate,C21H27N6O18P3,5502-96-5,CAS_RN:5502-96-5,QOTXBMGJKFVZRD-HISDBWNOSA-O,QOTXBMGJKFVZRD-HISDBWNOSA-O,123953,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=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)O,743.0539,[M-H],-1,230.5,0.51,0.0022,230.5,1,Organic compounds,"Nucleosides, nucleotides, and analogues",(5'->5')-dinucleotides,NA,4,8
Nicotinic Acid Adenine Dinucleotide Phosphate,C21H27N6O18P3,5502-96-5,CAS_RN:5502-96-5,QOTXBMGJKFVZRD-HISDBWNOSA-O,QOTXBMGJKFVZRD-HISDBWNOSA-O,123953,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=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)O,745.0614,[M+H],1,230.8,0.843,0.0037,230.8,1,Organic compounds,"Nucleosides, nucleotides, and analogues",(5'->5')-dinucleotides,NA,4,8
Noradrenaline,C8H11NO3,51-41-2,CAS_RN:51-41-2,SFLSHLFXELFNJZ-QMMMGPOBSA-N,SFLSHLFXELFNJZ-QMMMGPOBSA-N,439260,C1=CC(=C(C=C1[C@H](CN)O)O)O,168.0671,[M-H],-1,134.4,0.377,0.0028,134.4,1,Organic compounds,Benzenoids,Phenols,Benzenediols,4,8
Noradrenaline,C8H11NO3,51-41-2,CAS_RN:51-41-2,SFLSHLFXELFNJZ-QMMMGPOBSA-N,SFLSHLFXELFNJZ-QMMMGPOBSA-N,439260,C1=CC(=C(C=C1[C@H](CN)O)O)O,152.0717,[M+H-H2O],1,137.1,0.15,0.0011,137.1,1,Organic compounds,Benzenoids,Phenols,Benzenediols,4,8
Normetanephrine,C9H13NO3,1011-74-1,CAS_RN:1011-74-1,YNYAYWLBAHXHLL-UHFFFAOYSA-N,YNYAYWLBAHXHLL-UHFFFAOYSA-N,1237,COC1=C(C=CC(=C1)C(CN)O)O,206.0783,[M+Na],1,155.4,0.821,0.0053,155.4,1,Organic compounds,Benzenoids,Phenols,Methoxyphenols,4,8
Norspermidine,C6H17N3,56-18-8,CAS_RN:56-18-8,OTBHHUPVCYLGQO-UHFFFAOYSA-N,OTBHHUPVCYLGQO-UHFFFAOYSA-N,5942,C(CN)CNCCCN,132.1484,[M+H],1,127.6,0.196,0.0015,127.6,1,Organic compounds,Organic nitrogen compounds,Organonitrogen compounds,Amines,7,"7, 8"
Norspermidine,C6H17N3,56-18-8,CAS_RN:56-18-8,OTBHHUPVCYLGQO-UHFFFAOYSA-N,OTBHHUPVCYLGQO-UHFFFAOYSA-N,5942,C(CN)CNCCCN,154.132,[M+Na],1,132.3,0.299,0.0023,132.3,1,Organic compounds,Organic nitrogen compounds,Organonitrogen compounds,Amines,4,8
Norvaline,C5H11NO2,6600-40-4,CAS_RN:6600-40-4,SNDPXSYFESPGGJ-BYPYZUCNSA-N,SNDPXSYFESPGGJ-BYPYZUCNSA-N,65098,CCC[C@@H](C(=O)O)N,116.072,[M-H],-1,142.5,0.915,0.0064,142.5,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
Norvaline,C5H11NO2,6600-40-4,CAS_RN:6600-40-4,SNDPXSYFESPGGJ-BYPYZUCNSA-N,SNDPXSYFESPGGJ-BYPYZUCNSA-N,65098,CCC[C@@H](C(=O)O)N,118.085,[M+H],1,120.9,0.311,0.0026,120.9,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
Norvaline,C5H11NO2,6600-40-4,CAS_RN:6600-40-4,SNDPXSYFESPGGJ-BYPYZUCNSA-N,SNDPXSYFESPGGJ-BYPYZUCNSA-N,65098,CCC[C@@H](C(=O)O)N,140.0673,[M+Na],1,133,0.15,0.0011,133,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
O-Acetylcarnitine,C9H17NO4,5080-50-2,CAS_RN:5080-50-2,RDHQFKQIGNGIED-UHFFFAOYSA-N,RDHQFKQIGNGIED-UHFFFAOYSA-O,2,CC(=O)OC(CC(=O)O)C[N+](C)(C)C,204.1222,[M+H],1,143.5,0.141,0.001,143.5,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acid esters,4,8
O-Acetylserine,C5H9NO4,66638-22-0,CAS_RN:66638-22-0,VZXPDPZARILFQX-BYPYZUCNSA-N,VZXPDPZARILFQX-BYPYZUCNSA-N,99478,CC(=O)OC[C@@H](C(=O)O)N,148.0602,[M+H],1,130.5,0.387,0.003,130.5,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
O-Phosphoethanolamine,C2H8NO4P,1071-23-4,CAS_RN:1071-23-4,SUHOOTKUPISOBE-UHFFFAOYSA-N,SUHOOTKUPISOBE-UHFFFAOYSA-N,1015,C(COP(=O)(O)O)N,140.0126,[M-H],-1,123.4,0.618,0.005,123.4,1,Organic compounds,Organic acids and derivatives,Organic phosphonic acids and derivatives,Phosphate esters,8,8
O-Phosphoserine,C3H8NO6P,17885-08-4,CAS_RN:17885-08-4,BZQFBWGGLXLEPQ-REOHCLBHSA-N,BZQFBWGGLXLEPQ-REOHCLBHSA-N,68841,C([C@@H](C(=O)O)N)OP(=O)(O)O,207.9974,[M+Na],1,140.9,0.126,9.00E-04,140.9,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
O-Succinyl-homoserine,C8H13NO6,1492-23-5,CAS_RN:1492-23-5,GNISQJGXJIDKDJ-YFKPBYRVSA-N,GNISQJGXJIDKDJ-YFKPBYRVSA-N,439406,C(COC(=O)CCC(=O)O)[C@@H](C(=O)O)N,240.049,[M-2H+Na],-1,145.9,0.265,0.0018,145.9,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
O-Succinyl-homoserine,C8H13NO6,1492-23-5,CAS_RN:1492-23-5,GNISQJGXJIDKDJ-YFKPBYRVSA-N,GNISQJGXJIDKDJ-YFKPBYRVSA-N,439406,C(COC(=O)CCC(=O)O)[C@@H](C(=O)O)N,220.0798,[M+H],1,146.2,0.405,0.0028,146.2,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",7,"7, 8"
O-Succinyl-homoserine,C8H13NO6,1492-23-5,CAS_RN:1492-23-5,GNISQJGXJIDKDJ-YFKPBYRVSA-N,GNISQJGXJIDKDJ-YFKPBYRVSA-N,439406,C(COC(=O)CCC(=O)O)[C@@H](C(=O)O)N,242.0617,[M+Na],1,146,0.446,0.0031,146,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",7,"7, 8"
Oleic Acid (18:1),C18H34O2,112-80-1,CAS_RN:112-80-1,ZQPPMHVWECSIRJ-KTKRTIGZSA-N,ZQPPMHVWECSIRJ-KTKRTIGZSA-N,445639,CCCCCCCC/C=C\CCCCCCCC(=O)O,281.2469,[M-H],-1,175.6,0.331,0.0019,175.6,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,7,"7, 8"
Oleic Acid (18:1),C18H34O2,112-80-1,CAS_RN:112-80-1,ZQPPMHVWECSIRJ-KTKRTIGZSA-N,ZQPPMHVWECSIRJ-KTKRTIGZSA-N,445639,CCCCCCCC/C=C\CCCCCCCC(=O)O,281.2486,[M-H],-1,176.2,0.277,0.0016,176.2,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,6,6
Oleic Acid (18:1),C18H34O2,112-80-1,CAS_RN:112-80-1,ZQPPMHVWECSIRJ-KTKRTIGZSA-N,ZQPPMHVWECSIRJ-KTKRTIGZSA-N,445639,CCCCCCCC/C=C\CCCCCCCC(=O)O,305.2456,[M+Na],1,180.2,0.672,0.0037,180.2,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,3,7
Oleoyl-glycerol,C21H40O4,111-03-5,CAS_RN:111-03-5,RZRNAYUHWVFMIP-KTKRTIGZSA-N,RZRNAYUHWVFMIP-KTKRTIGZSA-N,5283468,CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO)O,357.2985,[M+H],1,202.9,0.312,0.0015,202.9,1,Organic compounds,Lipids and lipid-like molecules,Glycerolipids,Monoradylglycerols,4,8
Oleoyl-glycerol,C21H40O4,111-03-5,CAS_RN:111-03-5,RZRNAYUHWVFMIP-KTKRTIGZSA-N,RZRNAYUHWVFMIP-KTKRTIGZSA-N,5283468,CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO)O,379.2805,[M+Na],1,197.2,0.4,0.002,197.2,1,Organic compounds,Lipids and lipid-like molecules,Glycerolipids,Monoradylglycerols,4,8
omega-3-Arachidonic Acid,C20H32O2,24880-40-8,CAS_RN:24880-40-8,HQPCSDADVLFHHO-UHFFFAOYSA-N,HQPCSDADVLFHHO-UHFFFAOYSA-N,3080584,CCC=CCC=CCC=CCC=CCCCCCCC(=O)O,303.2324,[M-H],-1,186.7,0.115,6.00E-04,186.7,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,3,7
omega-3-Arachidonic Acid,C20H32O2,24880-40-8,CAS_RN:24880-40-8,HQPCSDADVLFHHO-UHFFFAOYSA-N,HQPCSDADVLFHHO-UHFFFAOYSA-N,3080584,CCC=CCC=CCC=CCC=CCCCCCCC(=O)O,305.248,[M+H],1,177.8,0.576,0.0032,177.8,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,3,7
omega-3-Arachidonic Acid,C20H32O2,24880-40-8,CAS_RN:24880-40-8,HQPCSDADVLFHHO-UHFFFAOYSA-N,HQPCSDADVLFHHO-UHFFFAOYSA-N,3080584,CCC=CCC=CCC=CCC=CCCCCCCC(=O)O,327.23,[M+Na],1,180,0.397,0.0022,180,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,3,7
omega-Hydroxydodecanoate,C12H24O3,505-95-3,CAS_RN:505-95-3,ZDHCZVWCTKTBRY-UHFFFAOYSA-N,ZDHCZVWCTKTBRY-UHFFFAOYSA-N,79034,C(CCCCCC(=O)O)CCCCCO,215.1663,[M-H],-1,152.7,0.171,0.0011,152.7,1,Organic compounds,Organic acids and derivatives,Hydroxy acids and derivatives,Medium-chain hydroxy acids and derivatives,4,8
omega-Hydroxydodecanoate,C12H24O3,505-95-3,CAS_RN:505-95-3,ZDHCZVWCTKTBRY-UHFFFAOYSA-N,ZDHCZVWCTKTBRY-UHFFFAOYSA-N,79034,C(CCCCCC(=O)O)CCCCCO,239.1627,[M+Na],1,160.3,0.25,0.0016,160.3,1,Organic compounds,Organic acids and derivatives,Hydroxy acids and derivatives,Medium-chain hydroxy acids and derivatives,4,8
Ophthalmate,C11H19N3O6,495-27-2,CAS_RN:495-27-2,JCMUOFQHZLPHQP-BQBZGAKWSA-N,JCMUOFQHZLPHQP-BQBZGAKWSA-N,7018721,CC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N,310.1029,[M-2H+Na],-1,163.8,0.129,8.00E-04,163.8,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
Ophthalmate,C11H19N3O6,495-27-2,CAS_RN:495-27-2,JCMUOFQHZLPHQP-BQBZGAKWSA-N,JCMUOFQHZLPHQP-BQBZGAKWSA-N,7018721,CC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N,288.1207,[M-H],-1,160.8,0.126,8.00E-04,160.8,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
Ophthalmate,C11H19N3O6,495-27-2,CAS_RN:495-27-2,JCMUOFQHZLPHQP-BQBZGAKWSA-N,JCMUOFQHZLPHQP-BQBZGAKWSA-N,7018721,CC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N,290.1351,[M+H],1,164.5,0.15,9.00E-04,164.5,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
Ophthalmate,C11H19N3O6,495-27-2,CAS_RN:495-27-2,JCMUOFQHZLPHQP-BQBZGAKWSA-N,JCMUOFQHZLPHQP-BQBZGAKWSA-N,7018721,CC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N,312.1165,[M+Na],1,163.5,0.129,8.00E-04,163.5,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
Orotic Acid,C5H4N2O4,65-86-1,CAS_RN:65-86-1,PXQPEWDEAKTCGB-UHFFFAOYSA-N,PXQPEWDEAKTCGB-UHFFFAOYSA-N,967,C1=C(NC(=O)NC1=O)C(=O)O,155.0112,[M-H],-1,121.7,0.45,0.0037,121.7,1,Organic compounds,Organoheterocyclic compounds,Diazines,Pyrimidines and pyrimidine derivatives,4,8
Orotic Acid,C5H4N2O4,65-86-1,CAS_RN:65-86-1,PXQPEWDEAKTCGB-UHFFFAOYSA-N,PXQPEWDEAKTCGB-UHFFFAOYSA-N,967,C1=C(NC(=O)NC1=O)C(=O)O,157.0249,[M+H],1,138,0.58,0.0042,138,1,Organic compounds,Organoheterocyclic compounds,Diazines,Pyrimidines and pyrimidine derivatives,3,7
Orotic Acid,C5H4N2O4,65-86-1,CAS_RN:65-86-1,PXQPEWDEAKTCGB-UHFFFAOYSA-N,PXQPEWDEAKTCGB-UHFFFAOYSA-N,967,C1=C(NC(=O)NC1=O)C(=O)O,179.0069,[M+Na],1,180.7,0.455,0.0025,180.7,1,Organic compounds,Organoheterocyclic compounds,Diazines,Pyrimidines and pyrimidine derivatives,3,7
Oxoadipate,C6H8O5,3184-35-8,CAS_RN:3184-35-8,FGSBNBBHOZHUBO-UHFFFAOYSA-N,FGSBNBBHOZHUBO-UHFFFAOYSA-N,71,C(CC(=O)C(=O)O)CC(=O)O,181.0113,[M-2H+Na],-1,132.6,0.666,0.005,132.6,1,Organic compounds,Organic acids and derivatives,Keto acids and derivatives,Medium-chain keto acids and derivatives,4,8
Oxoadipate,C6H8O5,3184-35-8,CAS_RN:3184-35-8,FGSBNBBHOZHUBO-UHFFFAOYSA-N,FGSBNBBHOZHUBO-UHFFFAOYSA-N,71,C(CC(=O)C(=O)O)CC(=O)O,159.0292,[M-H],-1,126.8,0.559,0.0044,126.8,1,Organic compounds,Organic acids and derivatives,Keto acids and derivatives,Medium-chain keto acids and derivatives,4,8
Oxoadipate,C6H8O5,3184-35-8,CAS_RN:3184-35-8,FGSBNBBHOZHUBO-UHFFFAOYSA-N,FGSBNBBHOZHUBO-UHFFFAOYSA-N,71,C(CC(=O)C(=O)O)CC(=O)O,183.0261,[M+Na],1,137.5,0.821,0.006,137.5,1,Organic compounds,Organic acids and derivatives,Keto acids and derivatives,Medium-chain keto acids and derivatives,4,8
Oxoglutarate,C5H6O5,22202-68-2,CAS_RN:22202-68-2,YBGBJYVHJTVUSL-UHFFFAOYSA-L,KPGXRSRHYNQIFN-UHFFFAOYSA-N,51,C(CC(=O)O)C(=O)C(=O)O,145.0135,[M-H],-1,121.1,0.503,0.0042,121.1,1,Organic compounds,Organic acids and derivatives,Keto acids and derivatives,Gamma-keto acids and derivatives,4,8
Oxoproline,C5H7NO3,4042-36-8,CAS_RN:4042-36-8,ODHCTXKNWHHXJC-GSVOUGTGSA-N,ODHCTXKNWHHXJC-GSVOUGTGSA-N,439685,C1CC(=O)N[C@H]1C(=O)O,128.0352,[M-H],-1,124.6,1.09,0.0088,124.6,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
Oxoproline,C5H7NO3,4042-36-8,CAS_RN:4042-36-8,ODHCTXKNWHHXJC-GSVOUGTGSA-N,ODHCTXKNWHHXJC-GSVOUGTGSA-N,439685,C1CC(=O)N[C@H]1C(=O)O,130.0488,[M+H],1,130.4,0.299,0.0023,130.4,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
Oxytocin,C43H66N12O12S2,50-56-6,CAS_RN:50-56-6,XNOPRXBHLZRZKH-DSZYJQQASA-N,XNOPRXBHLZRZKH-DSZYJQQASA-N,439302,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,1005.4286,[M-H],-1,297.9,2.721,0.0091,297.9,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",3,7
Palatinose,C12H22O11,343336-76-5,CAS_RN:343336-76-5,XZKUCJJNNDINKX-HGLHLWFZSA-N,PVXPPJIGRGXGCY-TZLCEDOOSA-N,439559,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,341.1078,[M-H],-1,175.4,3.233,0.0184,175.4,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,7,"7, 8"
Palatinose,C12H22O11,343336-76-5,CAS_RN:343336-76-5,XZKUCJJNNDINKX-HGLHLWFZSA-N,PVXPPJIGRGXGCY-TZLCEDOOSA-N,439559,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,381.0782,[M+K],1,177.7,0.254,0.0014,177.7,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
Palatinose,C12H22O11,343336-76-5,CAS_RN:343336-76-5,XZKUCJJNNDINKX-HGLHLWFZSA-N,PVXPPJIGRGXGCY-TZLCEDOOSA-N,439559,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,365.1052,[M+Na],1,176.2,0.726,0.0041,176.2,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,3,"7, 8"
Palmitate,C16H32O2,57-10-3,CAS_RN:57-10-3,IPCSVZSSVZVIGE-UHFFFAOYSA-N,IPCSVZSSVZVIGE-UHFFFAOYSA-N,985,CCCCCCCCCCCCCCCC(=O)O,255.2331,[M-H],-1,168.7,0.301,0.0018,168.7,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,7,"7, 8"
Palmitate,C16H32O2,57-10-3,CAS_RN:57-10-3,IPCSVZSSVZVIGE-UHFFFAOYSA-N,IPCSVZSSVZVIGE-UHFFFAOYSA-N,985,CCCCCCCCCCCCCCCC(=O)O,279.2309,[M+Na],1,177.8,5.886,0.0331,177.8,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,7,"7, 8"
Palmitic Acid,C16H31O2,57-10-3,CAS_RN:57-10-3,IPCSVZSSVZVIGE-UHFFFAOYSA-N,IPCSVZSSVZVIGE-UHFFFAOYSA-N,985,CCCCCCCCCCCCCCCC(=O)O,255.233,[M-H],-1,169,0.156,9.00E-04,169,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,6,6
Palmitoleic Acid (16:1),C16H30O2,373-49-9,CAS_RN:373-49-9,SECPZKHBENQXJG-FPLPWBNLSA-N,SECPZKHBENQXJG-FPLPWBNLSA-N,445638,CCCCCC/C=C\CCCCCCCC(=O)O,253.2167,[M-H],-1,167.3,0.208,0.0012,167.3,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,7,"7, 8"
Palmitoleic Acid (16:1),C16H29O2,373-49-9,CAS_RN:373-49-9,SECPZKHBENQXJG-FPLPWBNLSA-N,SECPZKHBENQXJG-FPLPWBNLSA-N,445638,CCCCCC/C=C\CCCCCCCC(=O)O,253.2173,[M-H],-1,167.8,0.123,7.00E-04,167.8,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,6,6
Palmitoleic Acid (16:1),C16H30O2,373-49-9,CAS_RN:373-49-9,SECPZKHBENQXJG-FPLPWBNLSA-N,SECPZKHBENQXJG-FPLPWBNLSA-N,445638,CCCCCC/C=C\CCCCCCCC(=O)O,277.2143,[M+Na],1,171.5,0.486,0.0028,171.5,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,3,7
Palmitoylcarnitine,C23H45NO4,6865-14-1,CAS_RN:6865-14-1,GAMKNLFIHBMGQT-UHFFFAOYSA-N,XOMRRQXKHMYMOC-UHFFFAOYSA-O,462,CCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C,400.3385,[M+H],1,213.8,0.34,0.0016,213.8,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acid esters,4,8
Palmitoylcarnitine,C23H45NO4,6865-14-1,CAS_RN:6865-14-1,GAMKNLFIHBMGQT-UHFFFAOYSA-N,XOMRRQXKHMYMOC-UHFFFAOYSA-O,462,CCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C,422.3201,[M+Na],1,219.5,0.58,0.0026,219.5,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acid esters,4,8
Pantothenate,C9H17NO5,79-83-4,CAS_RN:79-83-4,GHOKWGTUZJEAQD-ZETCQYMHSA-N,GHOKWGTUZJEAQD-ZETCQYMHSA-N,6613,CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O,218.1038,[M-H],-1,146.6,0.058,4.00E-04,146.6,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Alcohols and polyols,4,8
Pantothenate,C9H17NO5,79-83-4,CAS_RN:79-83-4,GHOKWGTUZJEAQD-ZETCQYMHSA-N,GHOKWGTUZJEAQD-ZETCQYMHSA-N,6613,CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O,220.118,[M+H],1,129.8,0.486,0.0037,129.8,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Alcohols and polyols,4,8
Pantothenate,C9H17NO5,79-83-4,CAS_RN:79-83-4,GHOKWGTUZJEAQD-ZETCQYMHSA-N,GHOKWGTUZJEAQD-ZETCQYMHSA-N,6613,CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O,242.1005,[M+Na],1,150.8,0.096,6.00E-04,150.8,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Alcohols and polyols,4,8
Paraxanthine,C7H8N4O2,611-59-6,CAS_RN:611-59-6,QUNWUDVFRNGTCO-UHFFFAOYSA-N,QUNWUDVFRNGTCO-UHFFFAOYSA-N,4687,CN1C=NC2=C1C(=O)N(C(=O)N2)C,181.07,[M+H],1,134.5,0.532,0.004,134.5,1,Organic compounds,Organoheterocyclic compounds,Imidazopyrimidines,Purines and purine derivatives,7,"7, 8"
Paraxanthine,C7H8N4O2,611-59-6,CAS_RN:611-59-6,QUNWUDVFRNGTCO-UHFFFAOYSA-N,QUNWUDVFRNGTCO-UHFFFAOYSA-N,4687,CN1C=NC2=C1C(=O)N(C(=O)N2)C,181.07,[M+H],1,139,0.483,0.0035,139,2,Organic compounds,Organoheterocyclic compounds,Imidazopyrimidines,Purines and purine derivatives,4,8
Paraxanthine,C7H8N4O2,611-59-6,CAS_RN:611-59-6,QUNWUDVFRNGTCO-UHFFFAOYSA-N,QUNWUDVFRNGTCO-UHFFFAOYSA-N,4687,CN1C=NC2=C1C(=O)N(C(=O)N2)C,203.053,[M+Na],1,149.4,0.222,0.0015,149.4,1,Organic compounds,Organoheterocyclic compounds,Imidazopyrimidines,Purines and purine derivatives,4,8
Paullinic Acid (20:1),C20H38O2,5561-99-9,CAS_RN:5561-99-9,BITHHVVYSMSWAG-KTKRTIGZSA-N,BITHHVVYSMSWAG-KTKRTIGZSA-N,5282768,CCCCCCCC/C=C\CCCCCCCCCC(=O)O,309.2793,[M-H],-1,183.3,0.209,0.0011,183.3,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,3,7
Paullinic acid (20:1),C20H38O2,5561-99-9,CAS_RN:5561-99-9,BITHHVVYSMSWAG-KTKRTIGZSA-N,BITHHVVYSMSWAG-KTKRTIGZSA-N,5282768,CCCCCCCC/C=C\CCCCCCCCCC(=O)O,333.2769,[M+Na],1,187.4,0.404,0.0022,187.4,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,3,7
PC (11:0/11:0),C30H60NO8P,27869-47-2,CAS_RN:27869-47-2,XCCDCYFQYUARAY-UHFFFAOYSA-N,XCCDCYFQYUARAY-UHFFFAOYSA-O,4584010,CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC,616.3954,[M+Na],1,258.9,0.666,0.0026,258.9,1,Organic compounds,Lipids and lipid-like molecules,Glycerophospholipids,Glycerophosphocholines,3,7
PC (16:0/2:0),C26H52NO8P,79512-78-0,CAS_RN:79512-78-0,XPAXRSJGGFVTFM-RUZDIDTESA-N,XPAXRSJGGFVTFM-RUZDIDTESA-O,5313207,CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)C,538.3509,[M+H],1,239.7,1.629,0.0068,239.7,1,Organic compounds,Lipids and lipid-like molecules,Glycerophospholipids,Glycerophosphocholines,3,7
PC (16:0/2:0),C26H52NO8P,79512-78-0,CAS_RN:79512-78-0,XPAXRSJGGFVTFM-RUZDIDTESA-N,XPAXRSJGGFVTFM-RUZDIDTESA-O,5313207,CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)C,560.3328,[M+Na],1,244,2.446,0.01,244,1,Organic compounds,Lipids and lipid-like molecules,Glycerophospholipids,Glycerophosphocholines,3,7
PC (16:0E/2:0),C26H54NO7P,74389-68-7,CAS_RN:74389-68-7,HVAUUPRFYPCOCA-AREMUKBSSA-N,HVAUUPRFYPCOCA-AREMUKBSSA-O,108157,CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)C,524.3716,[M+H],1,234.8,1.352,0.0058,234.8,1,Organic compounds,Lipids and lipid-like molecules,Glycerophospholipids,Glycerophosphocholines,3,7
PC (16:0E/2:0),C26H54NO7P,74389-68-8,CAS_RN:74389-68-8,HVAUUPRFYPCOCA-AREMUKBSSA-N,HVAUUPRFYPCOCA-AREMUKBSSA-O,108157,CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)C,546.3535,[M+Na],1,240.6,1.822,0.0076,240.6,1,Organic compounds,Lipids and lipid-like molecules,Glycerophospholipids,Glycerophosphocholines,3,7
PC (16:1/16:1) (del9-cis),C40H76NO8P,4724-96-3,CAS_RN:4724-96-3,GPWHCUUIQMGELX-KXQOOQHDSA-N,GPWHCUUIQMGELX-KXQOOQHDSA-O,53851080,CCCCCCC=CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCC,730.5387,[M+H],1,278.4,0.917,0.0033,278.4,1,Organic compounds,Lipids and lipid-like molecules,Glycerophospholipids,Glycerophosphocholines,3,7
PC (16:1/16:1) (del9-cis),C40H76NO8P,4724-96-3,CAS_RN:4724-96-3,GPWHCUUIQMGELX-KXQOOQHDSA-N,GPWHCUUIQMGELX-KXQOOQHDSA-O,53851080,CCCCCCC=CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCC,752.5206,[M+Na],1,281.3,1.096,0.0039,281.3,1,Organic compounds,Lipids and lipid-like molecules,Glycerophospholipids,Glycerophosphocholines,3,7
PC (18:1(9Z)/16:0),C42H82NO8P,59491-62-2,CAS_RN:59491-62-2,RRVPPYNAZJRZFR-VYOBOKEXSA-N,RRVPPYNAZJRZFR-VYOBOKEXSA-O,5313469,CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C,760.5856,[M+H],1,287.9,0.146,5.00E-04,287.9,1,Organic compounds,Lipids and lipid-like molecules,Glycerophospholipids,Glycerophosphocholines,3,7
PC (18:1(9Z)/16:0),C42H82NO8P,59491-62-2,CAS_RN:59491-62-2,RRVPPYNAZJRZFR-VYOBOKEXSA-N,RRVPPYNAZJRZFR-VYOBOKEXSA-O,5313469,CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C,782.5675,[M+Na],1,292.1,0.698,0.0024,292.1,1,Organic compounds,Lipids and lipid-like molecules,Glycerophospholipids,Glycerophosphocholines,3,7
PC (18:1/18:1) (del9-trans),C44H84NO8P,56782-46-8,CAS_RN:56782-46-8,SNKAWJBJQDLSFF-DQPVQCHKSA-N,SNKAWJBJQDLSFF-DQPVQCHKSA-O,5313462,CCCCCCCC/C=C/CCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C/CCCCCCCC,786.6012,[M+H],1,293.3,1.361,0.0046,293.3,1,Organic compounds,Lipids and lipid-like molecules,Glycerophospholipids,Glycerophosphocholines,3,7
PC (18:1/18:1) (del9-trans),C44H84NO8P,56782-46-8,CAS_RN:56782-46-8,SNKAWJBJQDLSFF-DQPVQCHKSA-N,SNKAWJBJQDLSFF-DQPVQCHKSA-O,5313462,CCCCCCCC/C=C/CCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C/CCCCCCCC,808.5832,[M+Na],1,296.9,1.35,0.0045,296.9,1,Organic compounds,Lipids and lipid-like molecules,Glycerophospholipids,Glycerophosphocholines,3,7
PC (O-18:0/2:0),C28H58NO7P,74389-69-8,CAS_RN:74389-69-8,ZXCIEWBDUAPBJF-MUUNZHRXSA-N,ZXCIEWBDUAPBJF-MUUNZHRXSA-O,2733536,CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)C,552.4029,[M+H],1,247.5,1.035,0.0042,247.5,1,Organic compounds,Lipids and lipid-like molecules,Glycerophospholipids,Glycerophosphocholines,3,7
PC (O-18:0/2:0),C28H58NO7P,74389-69-8,CAS_RN:74389-69-8,ZXCIEWBDUAPBJF-MUUNZHRXSA-N,ZXCIEWBDUAPBJF-MUUNZHRXSA-O,2733536,CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)C,574.3848,[M+Na],1,253.4,0.88,0.0035,253.4,1,Organic compounds,Lipids and lipid-like molecules,Glycerophospholipids,Glycerophosphocholines,3,7
PE (18:1/18:1) (del9-cis),C41H78NO8P,2004-01-5,CAS_RN:2004-01-5,MWRBNPKJOOWZPW-NYVOMTAGSA-N,MWRBNPKJOOWZPW-NYVOMTAGSA-N,9546757,CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCCCCCC,742.5387,[M-H],-1,274,0.299,0.0011,274,1,Organic compounds,Lipids and lipid-like molecules,Glycerophospholipids,Glycerophosphoethanolamines,3,7
PE (18:1/18:1) (del9-cis),C41H78NO8P,2004-01-5,CAS_RN:2004-01-5,MWRBNPKJOOWZPW-NYVOMTAGSA-N,MWRBNPKJOOWZPW-NYVOMTAGSA-N,9546757,CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCCCCCC,744.5543,[M+H],1,278.8,0.689,0.0025,278.8,1,Organic compounds,Lipids and lipid-like molecules,Glycerophospholipids,Glycerophosphoethanolamines,3,7
PE (18:1/18:1) (del9-cis),C41H78NO8P,2004-01-5,CAS_RN:2004-01-5,MWRBNPKJOOWZPW-NYVOMTAGSA-N,MWRBNPKJOOWZPW-NYVOMTAGSA-N,9546757,CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCCCCCC,766.5362,[M+Na],1,285.7,0.778,0.0027,285.7,1,Organic compounds,Lipids and lipid-like molecules,Glycerophospholipids,Glycerophosphoethanolamines,3,7
Pendimethalin,C13H19N3O4,40487-42-1,CAS_RN:40487-42-1,CHIFOSRWCNZCFN-UHFFFAOYSA-N,CHIFOSRWCNZCFN-UHFFFAOYSA-N,38479,CCC(CC)NC1=C(C=C(C(=C1[N+](=O)[O-])C)C)[N+](=O)[O-],280.1297,[M-H],-1,166.9,0.988,0.0059,166.9,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Aniline and substituted anilines,3,7
Pendimethalin,C13H19N3O4,40487-42-1,CAS_RN:40487-42-1,CHIFOSRWCNZCFN-UHFFFAOYSA-N,CHIFOSRWCNZCFN-UHFFFAOYSA-N,38479,CCC(CC)NC1=C(C=C(C(=C1[N+](=O)[O-])C)C)[N+](=O)[O-],282.1454,[M+H],1,161.6,0.403,0.0025,161.6,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Anilines,3,7
Pendimethalin,C13H19N3O4,40487-42-1,CAS_RN:40487-42-1,CHIFOSRWCNZCFN-UHFFFAOYSA-N,CHIFOSRWCNZCFN-UHFFFAOYSA-N,38479,CCC(CC)NC1=C(C=C(C(=C1[N+](=O)[O-])C)C)[N+](=O)[O-],304.1273,[M+Na],1,186.6,0.252,0.0014,186.6,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Anilines,3,7
Pentadecanoic Acid (15:0),C15H30O2,1002-84-2,CAS_RN:1002-84-2,WQEPLUUGTLDZJY-UHFFFAOYSA-N,WQEPLUUGTLDZJY-UHFFFAOYSA-N,13849,CCCCCCCCCCCCCCC(=O)O,241.2167,[M-H],-1,165,0.174,0.0011,165,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,3,7
Pentadecanoic Acid (15:0),C15H29O2,1002-84-2,CAS_RN:1002-84-2,WQEPLUUGTLDZJY-UHFFFAOYSA-N,WQEPLUUGTLDZJY-UHFFFAOYSA-N,13849,CCCCCCCCCCCCCCC(=O)O,241.2173,[M-H],-1,165.1,0.263,0.0016,165.1,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,6,6
Perinaphthenon,C13H8O,548-39-0,CAS_RN:548-39-0,WWBGWPHHLRSTFI-UHFFFAOYSA-N,WWBGWPHHLRSTFI-UHFFFAOYSA-N,11050,C1=CC2=C3C(=C1)C=CC(=O)C3=CC=C2,181.0653,[M+H],1,133,0.54,0.0041,133,1,Organic compounds,Benzenoids,Naphthalenes,Phenylnaphthalenes,3,7
Perylene,C20H12,198-55-0,CAS_RN:198-55-0,CSHWQDPOILHKBI-UHFFFAOYSA-N,CSHWQDPOILHKBI-UHFFFAOYSA-N,9142,C1=CC2=C3C(=C1)C4=CC=CC5=C4C(=CC=C5)C3=CC=C2,252.0939,[M*],1,149.6,1.003,0.0067,149.6,1,Organic compounds,Benzenoids,Phenanthrenes and derivatives,NA,1,1
Perylene,C20H12,198-55-0,CAS_RN:198-55-0,CSHWQDPOILHKBI-UHFFFAOYSA-N,CSHWQDPOILHKBI-UHFFFAOYSA-N,9142,C1=CC2=C3C(=C1)C4=CC=CC5=C4C(=CC=C5)C3=CC=C2,253.1017,[M+H],1,151.5,0.227,0.0015,151.5,1,Organic compounds,Benzenoids,Phenanthrenes and derivatives,NA,1,1
Petroselinate,C18H34O2,593-39-5,CAS_RN:593-39-5,CNVZJPUDSLNTQU-SEYXRHQNSA-N,CNVZJPUDSLNTQU-SEYXRHQNSA-N,5281125,CCCCCCCCCCC/C=C\CCCCC(=O)O,281.2483,[M-H],-1,175.5,0.294,0.0017,175.5,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,4,8
PG (16:0/16:0)-4-Me,C46H91O10P,474967-73-2,CAS_RN:474967-73-2,ZQWGICMYLMERQK-OGBLTUKTSA-N,NJULMYMPKKHCAI-QASOXZEZSA-N,23425900,CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)OC[C@H](COP(=O)(O)OCC(CO)O)OC(=O)CC(C)CCCC(C)CCCC(C)CCCC(C)C,833.6271,[M-H],-1,296.3,0.898,0.003,296.3,1,Organic compounds,Lipids and lipid-like molecules,Glycerophospholipids,Glycerophosphoglycerols,3,7
Phenanthrene,C14H10,85-01-8,CAS_RN:85-01-8,YNPNZTXNASCQKK-UHFFFAOYSA-N,YNPNZTXNASCQKK-UHFFFAOYSA-N,995,C1=CC=C2C(=C1)C=CC3=CC=CC=C32,178.0782,[M*],1,131.2,0.525,0.004,131.2,1,Organic compounds,Benzenoids,Phenanthrenes and derivatives,NA,1,1
Phenanthrene,C14H10,85-01-8,CAS_RN:85-01-8,YNPNZTXNASCQKK-UHFFFAOYSA-N,YNPNZTXNASCQKK-UHFFFAOYSA-N,995,C1=CC=C2C(=C1)C=CC3=CC=CC=C32,179.0861,[M+H],1,132.6,0.371,0.0028,132.6,1,Organic compounds,Benzenoids,Phenanthrenes and derivatives,NA,1,1
Phenylacetyl-L-glutamine,C13H16N2O4,28047-15-6,CAS_RN:28047-15-6,JFLIEFSWGNOPJJ-JTQLQIEISA-N,JFLIEFSWGNOPJJ-JTQLQIEISA-N,92258,C1=CC=C(C=C1)CC(=O)N[C@@H](CCC(=O)N)C(=O)O,263.1032,[M-H],-1,168.6,0.379,0.0022,168.6,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",3,7
Phenylacetyl-L-glutamine,C13H16N2O4,28047-15-6,CAS_RN:28047-15-6,JFLIEFSWGNOPJJ-JTQLQIEISA-N,JFLIEFSWGNOPJJ-JTQLQIEISA-N,92258,C1=CC=C(C=C1)CC(=O)N[C@@H](CCC(=O)N)C(=O)O,265.1188,[M+H],1,159.9,0.539,0.0034,159.9,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",3,7
Phenylacetyl-L-glutamine,C13H16N2O4,28047-15-6,CAS_RN:28047-15-6,JFLIEFSWGNOPJJ-JTQLQIEISA-N,JFLIEFSWGNOPJJ-JTQLQIEISA-N,92258,C1=CC=C(C=C1)CC(=O)N[C@@H](CCC(=O)N)C(=O)O,287.1008,[M+Na],1,170.2,0.69,0.0041,170.2,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",3,7
Phosphocholine,C5H15NO4P,107-73-3,CAS_RN:107-73-3,YHHSONZFOIEMCP-UHFFFAOYSA-O,YHHSONZFOIEMCP-UHFFFAOYSA-O,1014,C[N+](C)(C)CCOP(=O)(O)O,184.0732,[M+H],1,137.7,0.602,0.0044,137.7,1,Organic compounds,Organic nitrogen compounds,Organonitrogen compounds,Quaternary ammonium salts,3,7
Phosphocreatine Disodium Salt Hydrate,C4H10N3O5P,19333-65-4,CAS_RN:19333-65-4,KPXOWQOQJKGYRN-UHFFFAOYSA-M,DRBBFCLWYRJSJZ-UHFFFAOYSA-N,587,CN(CC(=O)O)C(=NP(=O)(O)O)N,232.0109,[M-2H+Na],-1,142.9,0.496,0.0035,142.9,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",8,8
Phosphocreatine Disodium Salt Hydrate,C4H10N3O5P,19333-65-4,CAS_RN:19333-65-4,KPXOWQOQJKGYRN-UHFFFAOYSA-M,DRBBFCLWYRJSJZ-UHFFFAOYSA-N,587,CN(CC(=O)O)C(=NP(=O)(O)O)N,212.0436,[M+H],1,144.8,0.158,0.0011,144.8,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",8,8
Phosphoenol Pyruvate Monopotassium Salt,C3H4KO6P,4265-07-0,CAS_RN:4265-07-0,SOSDSEAIODNVPX-UHFFFAOYSA-M,DTBNBXWJWCWCIK-UHFFFAOYSA-N,1005,C=C(C(=O)O)OP(=O)(O)O,204.9304,[M-H],-1,163.7,1.377,0.0084,163.7,1,Organic compounds,Organic acids and derivatives,Organic phosphonic acids and derivatives,Phosphate esters,3,7
Phosphoenol Pyruvate Monopotassium Salt,C3H5O6P,4265-07-0,CAS_RN:4265-07-0,SOSDSEAIODNVPX-UHFFFAOYSA-M,DTBNBXWJWCWCIK-UHFFFAOYSA-N,1005,C=C(C(=O)O)OP(=O)(O)O,190.9711,[M+Na],1,138.1,0.389,0.0028,138.1,1,Organic compounds,Organic acids and derivatives,Organic phosphonic acids and derivatives,Phosphate esters,8,8
Phosphoenolpyruvate Trisodium Salt Hydrate,C3H5O6P,5541-93-5,CAS_RN:5541-93-5,RCSSHZGQHHEHPZ-UHFFFAOYSA-N,RCSSHZGQHHEHPZ-UHFFFAOYSA-N,577403,CC(C1=CC=CC=C1)NC,190.9711,[M+Na],1,138.1,0.389,0.0028,138.1,1,Organic compounds,Organic acids and derivatives,Organic phosphonic acids and derivatives,Phosphate esters,8,8
Phosphonoacetate,C2H5O5P,4408-78-0,CAS_RN:4408-78-0,XUYJLQHKOGNDPB-UHFFFAOYSA-N,XUYJLQHKOGNDPB-UHFFFAOYSA-N,546,C(C(=O)O)P(=O)(O)O,162.975,[M+Na],1,134.4,0.287,0.0021,134.4,1,Organic compounds,Organic acids and derivatives,Organic phosphonic acids and derivatives,Organic phosphonic acids,4,8
Phosphorylcholine,C5H14NO4P,72556-74-2,CAS_RN:72556-74-2,ICVPTJCCKTXCDT-UHFFFAOYSA-L,YHHSONZFOIEMCP-UHFFFAOYSA-O,1014,C[N+](C)(C)CCOP(=O)(O)O,184.0735,[M+H],1,136.7,0.115,8.00E-04,136.7,1,Organic compounds,Organic nitrogen compounds,Organonitrogen compounds,Quaternary ammonium salts,4,8
Phosphorylcholine,C5H14NO4P,72556-74-2,CAS_RN:72556-74-2,ICVPTJCCKTXCDT-UHFFFAOYSA-L,YHHSONZFOIEMCP-UHFFFAOYSA-O,1014,C[N+](C)(C)CCOP(=O)(O)O,206.0553,[M+Na],1,148,0.258,0.0017,148,1,Organic compounds,Organic nitrogen compounds,Organonitrogen compounds,Quaternary ammonium salts,4,8
Phosphoserine,C3H8NO6P,407-41-0,CAS_RN:407-41-0,BZQFBWGGLXLEPQ-REOHCLBHSA-N,BZQFBWGGLXLEPQ-REOHCLBHSA-N,68841,C([C@@H](C(=O)O)N)OP(=O)(O)O,205.9836,[M-2H+Na],-1,135.3,0.37,0.0027,135.3,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
Phosphoserine,C3H8NO6P,407-41-0,CAS_RN:407-41-0,BZQFBWGGLXLEPQ-REOHCLBHSA-N,BZQFBWGGLXLEPQ-REOHCLBHSA-N,68841,C([C@@H](C(=O)O)N)OP(=O)(O)O,184.0022,[M-H],-1,127.8,0.618,0.0048,127.8,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
Phytate,C6H18O24P6,129832-03-7,CAS_RN:129832-03-7,LFTTXUFEVNNTHA-NNIOUFHTSA-L,IMQLKJBTEOYOSI-UHFFFAOYSA-N,890,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,680.8326,[M-2H+Na],-1,201,0.705,0.0035,201,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Alcohols and polyols,4,8
Phytate,C6H18O24P6,129832-03-7,CAS_RN:129832-03-7,LFTTXUFEVNNTHA-NNIOUFHTSA-L,IMQLKJBTEOYOSI-UHFFFAOYSA-N,890,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,658.8559,[M-H],-1,195.5,0.34,0.0017,195.5,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Alcohols and polyols,4,8
Phytate,C6H18O24P6,129832-03-7,CAS_RN:129832-03-7,LFTTXUFEVNNTHA-NNIOUFHTSA-L,IMQLKJBTEOYOSI-UHFFFAOYSA-N,890,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,660.8657,[M+H],1,215.5,0.519,0.0024,215.5,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Alcohols and polyols,4,8
Picloram,C6H3Cl3N2O2,2018-01-2,CAS_RN:2018-01-2,NQQVFXUMIDALNH-UHFFFAOYSA-N,NQQVFXUMIDALNH-UHFFFAOYSA-N,15965,C1(=C(C(=NC(=C1Cl)Cl)C(=O)O)Cl)N,238.9182,[M-H],-1,136.4,0.405,0.003,136.4,1,Organic compounds,Organoheterocyclic compounds,Pyridines and derivatives,Pyridinecarboxylic acids and derivatives,3,7
Picloram,C6H3Cl3N2O2,2018-01-2,CAS_RN:2018-01-2,NQQVFXUMIDALNH-UHFFFAOYSA-N,NQQVFXUMIDALNH-UHFFFAOYSA-N,15965,C1(=C(C(=NC(=C1Cl)Cl)C(=O)O)Cl)N,240.9338,[M+H],1,141.9,0.054,4.00E-04,141.9,1,Organic compounds,Organoheterocyclic compounds,Pyridines and derivatives,Pyridinecarboxylic acids and derivatives,3,7
Picloram,C6H3Cl3N2O2,2018-01-2,CAS_RN:2018-01-2,NQQVFXUMIDALNH-UHFFFAOYSA-N,NQQVFXUMIDALNH-UHFFFAOYSA-N,15965,C1(=C(C(=NC(=C1Cl)Cl)C(=O)O)Cl)N,262.9158,[M+Na],1,155.4,0.746,0.0048,155.4,1,Organic compounds,Organoheterocyclic compounds,Pyridines and derivatives,Pyridinecarboxylic acids and derivatives,3,7
Pinostrobin,C16H14O4,75291-74-6,CAS_RN:75291-74-6,ORJDDOBAOGKRJV-UHFFFAOYSA-N,ORJDDOBAOGKRJV-UHFFFAOYSA-N,4101463,COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=CC=C3)O,269.0814,[M-H],-1,168.2,1.64,0.0098,168.2,1,Organic compounds,Phenylpropanoids and polyketides,Flavonoids,O-methylated flavonoids,3,7
Pinostrobin,C16H14O4,75291-74-6,CAS_RN:75291-74-6,ORJDDOBAOGKRJV-UHFFFAOYSA-N,ORJDDOBAOGKRJV-UHFFFAOYSA-N,4101463,COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=CC=C3)O,271.097,[M+H],1,163.2,0.443,0.0027,163.2,1,Organic compounds,Phenylpropanoids and polyketides,"Linear 1,3-diarylpropanoids",Chalcones and dihydrochalcones,3,7
Platelet-activating Factor,C26H54NO7P,74389-68-7,CAS_RN:74389-68-7,HVAUUPRFYPCOCA-AREMUKBSSA-N,HVAUUPRFYPCOCA-AREMUKBSSA-O,108157,CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)C,522.3559,[M-H],-1,230.8,0.299,0.0013,230.8,1,Organic compounds,Lipids and lipid-like molecules,Glycerophospholipids,Glycerophosphocholines,3,7
Platelet-activating Factor,C26H54NO7P,74389-68-7,CAS_RN:74389-68-7,HVAUUPRFYPCOCA-AREMUKBSSA-N,HVAUUPRFYPCOCA-AREMUKBSSA-O,108157,CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)C,524.3716,[M+H],1,239.3,0.54,0.0023,239.3,1,Organic compounds,Lipids and lipid-like molecules,Glycerophospholipids,Glycerophosphocholines,3,7
Platelet-activating Factor,C26H54NO7P,74389-68-7,CAS_RN:74389-68-7,HVAUUPRFYPCOCA-AREMUKBSSA-N,HVAUUPRFYPCOCA-AREMUKBSSA-O,108157,CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)C,546.3535,[M+Na],1,240.8,0.331,0.0014,240.8,1,Organic compounds,Lipids and lipid-like molecules,Glycerophospholipids,Glycerophosphocholines,3,7
Pregnenolone,C21H32O2,145-13-1,CAS_RN:145-13-1,ORNBQBCIOKFOEO-QGVNFLHTSA-N,ORNBQBCIOKFOEO-QGVNFLHTSA-N,8955,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,317.248,[M+H],1,176.1,1.372,0.0078,176.1,1,Organic compounds,Lipids and lipid-like molecules,Steroids and steroid derivatives,Pregnane steroids,3,7
Pregnenolone,C21H32O2,145-13-1,CAS_RN:145-13-1,ORNBQBCIOKFOEO-QGVNFLHTSA-N,ORNBQBCIOKFOEO-QGVNFLHTSA-N,8955,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,339.23,[M+Na],1,214.8,1.008,0.0047,214.8,1,Organic compounds,Lipids and lipid-like molecules,Steroids and steroid derivatives,Pregnane steroids,3,7
Pregnenolone Sulfate,C21H32O5S,1247-64-9,CAS_RN:1247-64-9,DIJBBUIOWGGQOP-QGVNFLHTSA-N,DIJBBUIOWGGQOP-QGVNFLHTSA-N,105074,CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)C,395.191,[M-H],-1,206.2,0.096,5.00E-04,206.2,1,Organic compounds,Lipids and lipid-like molecules,Steroids and steroid derivatives,Sulfated steroids,4,8
Progesterone,C21H30O2,57-83-0,CAS_RN:57-83-0,RJKFOVLPORLFTN-LEKSSAKUSA-N,RJKFOVLPORLFTN-LEKSSAKUSA-N,5994,CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C,315.2324,[M+H],1,185.5,0.847,0.0046,185.5,1,Organic compounds,Lipids and lipid-like molecules,Steroids and steroid derivatives,Pregnane steroids,3,7
Progesterone,C21H30O2,57-83-0,CAS_RN:57-83-0,RJKFOVLPORLFTN-LEKSSAKUSA-N,RJKFOVLPORLFTN-LEKSSAKUSA-N,5994,CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C,337.2143,[M+Na],1,168,0.497,0.003,168,1,Organic compounds,Lipids and lipid-like molecules,Steroids and steroid derivatives,Pregnane steroids,3,7
Prostaglandin D2,C20H32O5,41598-07-6,CAS_RN:41598-07-6,BHMBVRSPMRCCGG-OUTUXVNYSA-N,BHMBVRSPMRCCGG-OUTUXVNYSA-N,448457,CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC1=O)O)C/C=C\CCCC(=O)O)O,351.2171,[M-H],-1,189.4,0.207,0.0011,189.4,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Eicosanoids,3,7
Prostaglandin D2,C20H32O5,41598-07-6,CAS_RN:41598-07-6,BHMBVRSPMRCCGG-OUTUXVNYSA-N,BHMBVRSPMRCCGG-OUTUXVNYSA-N,448457,CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC1=O)O)C/C=C\CCCC(=O)O)O,375.2147,[M+Na],1,195.4,0.664,0.0034,195.4,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Eicosanoids,3,7
Prostaglandin F2alpha,C20H34O5,551-11-1,CAS_RN:551-11-1,PXGPLTODNUVGFL-YNNPMVKQSA-N,PXGPLTODNUVGFL-YNNPMVKQSA-N,5280363,CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O)O)O,353.2328,[M-H],-1,194.1,0.058,3.00E-04,194.1,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Eicosanoids,3,7
Prostaglandin F2alpha,C20H34O5,551-11-1,CAS_RN:551-11-1,PXGPLTODNUVGFL-YNNPMVKQSA-N,PXGPLTODNUVGFL-YNNPMVKQSA-N,5280363,CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O)O)O,377.2304,[M+Na],1,204.4,0.654,0.0032,204.4,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Eicosanoids,3,7
Prostaglandin G2,C20H32O6,51982-36-6,CAS_RN:51982-36-6,SGUKUZOVHSFKPH-YNNPMVKQSA-N,SGUKUZOVHSFKPH-YNNPMVKQSA-N,5280883,CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)OO2)OO,367.2121,[M-H],-1,193.6,0.264,0.0014,193.6,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Eicosanoids,3,7
Prostaglandin G2,C20H32O6,51982-36-6,CAS_RN:51982-36-6,SGUKUZOVHSFKPH-YNNPMVKQSA-N,SGUKUZOVHSFKPH-YNNPMVKQSA-N,5280883,CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)OO2)OO,391.2096,[M+Na],1,198,0.377,0.0019,198,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Eicosanoids,3,7
Prostaglandin H2,C20H32O5,42935-17-1,CAS_RN:42935-17-1,YIBNHAJFJUQSRA-YNNPMVKQSA-N,YIBNHAJFJUQSRA-YNNPMVKQSA-N,445049,CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)OO2)O,351.2171,[M-H],-1,190.2,0.511,0.0027,190.2,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Eicosanoids,3,7
Prostaglandin H2,C20H32O5,42935-17-1,CAS_RN:42935-17-1,YIBNHAJFJUQSRA-YNNPMVKQSA-N,YIBNHAJFJUQSRA-YNNPMVKQSA-N,445049,CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)OO2)O,375.2147,[M+Na],1,201.3,0.583,0.0029,201.3,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Eicosanoids,3,7
Prostaglandin I2 Sodium Salt,C20H32O5,61849-14-7,CAS_RN:61849-14-7,LMHIPJMTZHDKEW-XQYLJSSYSA-M,KAQKFAOMNZTLHT-OZUDYXHBSA-N,5282411,CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C/C(=C/CCCC(=O)O)/O2)O)O,351.2171,[M-H],-1,191.9,0.511,0.0027,191.9,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Eicosanoids,3,7
Prostaglandin I2 Sodium Salt,C20H32O5,61849-14-7,CAS_RN:61849-14-7,LMHIPJMTZHDKEW-XQYLJSSYSA-M,KAQKFAOMNZTLHT-OZUDYXHBSA-N,5282411,CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C/C(=C/CCCC(=O)O)/O2)O)O,353.2328,[M+H],1,199.8,0.789,0.0039,199.8,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Eicosanoids,3,7
Prostaglandin I2 Sodium Salt,C20H32O5,61849-14-7,CAS_RN:61849-14-7,LMHIPJMTZHDKEW-XQYLJSSYSA-M,KAQKFAOMNZTLHT-OZUDYXHBSA-N,5282411,CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C/C(=C/CCCC(=O)O)/O2)O)O,375.2147,[M+Na],1,195.4,0.687,0.0035,195.4,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Eicosanoids,3,7
Protoporphyrin,C34H34N4O4,553-12-8,CAS_RN:553-12-8,KSFOVUSSGSKXFI-UJJXFSCMSA-N,GZDJKIQNAAIOJW-UHFFFAOYSA-N,1040,CC1C(C2=NC1=CC3=NC(=CC4=C(C(C(=CC5=NC(=C2)C(=C5C=C)C)N4)C)CCC(=O)O)C(=C3C)CCC(=O)O)C=C,563.2629,[M+H],1,241.7,0.693,0.0029,241.7,1,Organic compounds,Organoheterocyclic compounds,Tetrapyrroles and derivatives,Porphyrins,4,8
Prunetin,C16H12O5,552-59-0,CAS_RN:552-59-0,KQMVAGISDHMXJJ-UHFFFAOYSA-N,KQMVAGISDHMXJJ-UHFFFAOYSA-N,5281804,COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O)O,283.0606,[M-H],-1,174.6,0.058,3.00E-04,174.6,1,Organic compounds,Phenylpropanoids and polyketides,Flavonoids,O-methylated flavonoids,3,7
Prunetin,C16H12O5,552-59-0,CAS_RN:552-59-0,KQMVAGISDHMXJJ-UHFFFAOYSA-N,KQMVAGISDHMXJJ-UHFFFAOYSA-N,5281804,COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O)O,285.0763,[M+H],1,165.2,0.437,0.0026,165.2,1,Organic compounds,Phenylpropanoids and polyketides,Isoflavonoids,O-methylated flavonoids,3,7
Prunetin,C16H12O5,552-59-0,CAS_RN:552-59-0,KQMVAGISDHMXJJ-UHFFFAOYSA-N,KQMVAGISDHMXJJ-UHFFFAOYSA-N,5281804,COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O)O,307.0582,[M+Na],1,180.3,1.016,0.0056,180.3,1,Organic compounds,Phenylpropanoids and polyketides,Isoflavonoids,O-methylated flavonoids,3,7
Psicose,C6H12O6,551-68-8,CAS_RN:551-68-8,LKDRXBCSQODPBY-JDJSBBGDSA-N,LKDRXBCSQODPBY-JDJSBBGDSA-N,441036,C1[C@H]([C@H]([C@H](C(O1)(CO)O)O)O)O,203.0545,[M+Na],1,137.7,0.286,0.0021,137.7,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
Pterin,C6H5N5O,2236-60-4,CAS_RN:2236-60-4,HNXQXTQTPAJEJL-UHFFFAOYSA-N,HNXQXTQTPAJEJL-UHFFFAOYSA-N,135398660,C1=CN=C2C(=N1)C(=O)NC(=N2)N,162.0433,[M-H],-1,128.7,1.134,0.0088,128.7,1,Organic compounds,Organoheterocyclic compounds,Pteridines and derivatives,Pterins and derivatives,4,8
Pterin,C6H5N5O,2236-60-4,CAS_RN:2236-60-4,HNXQXTQTPAJEJL-UHFFFAOYSA-N,HNXQXTQTPAJEJL-UHFFFAOYSA-N,135398660,C1=CN=C2C(=N1)C(=O)NC(=N2)N,164.0565,[M+H],1,128.8,0.346,0.0027,128.8,1,Organic compounds,Organoheterocyclic compounds,Pteridines and derivatives,Pterins and derivatives,4,8
Pterin,C6H5N5O,2236-60-4,CAS_RN:2236-60-4,HNXQXTQTPAJEJL-UHFFFAOYSA-N,HNXQXTQTPAJEJL-UHFFFAOYSA-N,135398660,C1=CN=C2C(=N1)C(=O)NC(=N2)N,186.0384,[M+Na],1,143.5,0.408,0.0028,143.5,1,Organic compounds,Organoheterocyclic compounds,Pteridines and derivatives,Pterins and derivatives,4,8
Purine,C5H4N4,120-73-0,CAS_RN:120-73-0,KDCGOANMDULRCW-UHFFFAOYSA-N,KDCGOANMDULRCW-UHFFFAOYSA-N,1044,C1=C2C(=NC=N1)N=CN2,119.0401,[M-H],-1,114.6,0.507,0.0044,114.6,1,Organic compounds,Organoheterocyclic compounds,Imidazopyrimidines,Purines and purine derivatives,4,8
Purine,C5H4N4,120-73-0,CAS_RN:120-73-0,KDCGOANMDULRCW-UHFFFAOYSA-N,KDCGOANMDULRCW-UHFFFAOYSA-N,1044,C1=C2C(=NC=N1)N=CN2,121.0519,[M+H],1,121.7,0.356,0.0029,121.7,1,Organic compounds,Organoheterocyclic compounds,Imidazopyrimidines,Purines and purine derivatives,4,8
Pyrene,C16H10,129-00-0,CAS_RN:129-00-0,BBEAQIROQSPTKN-UHFFFAOYSA-N,BBEAQIROQSPTKN-UHFFFAOYSA-N,31423,C1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2,202.0782,[M*],1,136.1,0.741,0.0054,136.1,1,Organic compounds,Benzenoids,Pyrenes,NA,4,"1, 7"
Pyrene,C16H10,129-00-0,CAS_RN:129-00-0,BBEAQIROQSPTKN-UHFFFAOYSA-N,BBEAQIROQSPTKN-UHFFFAOYSA-N,31423,C1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2,203.0861,[M+H],1,137,1.193,0.0087,137,1,Organic compounds,Benzenoids,Pyrenes,NA,4,"1, 7"
"Pyrene-4,5-dione",C16H8O2,6217-22-7,CAS_RN:6217-22-7,JKCATVQPENLMQJ-UHFFFAOYSA-N,JKCATVQPENLMQJ-UHFFFAOYSA-N,160814,C1=CC2=C3C(=C1)C(=O)C(=O)C4=CC=CC(=C43)C=C2,233.0603,[M+H],1,142.6,0.427,0.003,142.6,1,Organic compounds,Benzenoids,Pyrenes,NA,3,7
Pyridoxal,C8H9NO3,65-22-5,CAS_RN:65-22-5,RADKZDMFGJYCBB-UHFFFAOYSA-N,RADKZDMFGJYCBB-UHFFFAOYSA-N,1050,CC1=NC=C(C(=C1O)C=O)CO,166.0504,[M-H],-1,129.2,0.429,0.0033,129.2,1,Organic compounds,Organoheterocyclic compounds,Pyridines and derivatives,Pyridine carboxaldehydes,4,8
Pyridoxal,C8H9NO3,65-22-5,CAS_RN:65-22-5,RADKZDMFGJYCBB-UHFFFAOYSA-N,RADKZDMFGJYCBB-UHFFFAOYSA-N,1050,CC1=NC=C(C(=C1O)C=O)CO,168.0654,[M+H],1,131.3,0.105,8.00E-04,131.3,1,Organic compounds,Organoheterocyclic compounds,Pyridines and derivatives,Pyridine carboxaldehydes,4,8
Pyridoxal,C8H9NO3,65-22-5,CAS_RN:65-22-5,RADKZDMFGJYCBB-UHFFFAOYSA-N,RADKZDMFGJYCBB-UHFFFAOYSA-N,1050,CC1=NC=C(C(=C1O)C=O)CO,190.0465,[M+Na],1,142.7,0.26,0.0018,142.7,1,Organic compounds,Organoheterocyclic compounds,Pyridines and derivatives,Pyridine carboxaldehydes,4,8
Pyridoxal-5'-phosphate Hydrate,C8H10NO6P,853645-22-4,CAS_RN:853645-22-4,NGVDGCNFYWLIFO-UHFFFAOYSA-N,NGVDGCNFYWLIFO-UHFFFAOYSA-N,1051,CC1=NC=C(C(=C1O)C=O)COP(=O)(O)O,267.9997,[M-2H+Na],-1,153.2,0.126,8.00E-04,153.2,1,Organic compounds,Organoheterocyclic compounds,Pyridines and derivatives,Pyridine carboxaldehydes,4,8
Pyridoxal-5'-phosphate Hydrate,C8H10NO6P,853645-22-4,CAS_RN:853645-22-4,NGVDGCNFYWLIFO-UHFFFAOYSA-N,NGVDGCNFYWLIFO-UHFFFAOYSA-N,1051,CC1=NC=C(C(=C1O)C=O)COP(=O)(O)O,246.0174,[M-H],-1,149.4,0.129,9.00E-04,149.4,1,Organic compounds,Organoheterocyclic compounds,Pyridines and derivatives,Pyridine carboxaldehydes,4,8
Pyridoxal-5'-phosphate Hydrate,C20H25N7O6,54-47-7,CAS_RN:54-47-7,NGVDGCNFYWLIFO-UHFFFAOYSA-N,NGVDGCNFYWLIFO-UHFFFAOYSA-N,1051,CC1=NC=C(C(=C1O)C=O)COP(=O)(O)O,246.0173,[M-H],-1,150.1,0.794,0.0053,150.1,1,Organic compounds,Organoheterocyclic compounds,Pyridines and derivatives,Pyridine carboxaldehydes,6,6
Pyridoxal-5'-phosphate Hydrate,C20H25N7O6,54-47-7,CAS_RN:54-47-7,NGVDGCNFYWLIFO-UHFFFAOYSA-N,NGVDGCNFYWLIFO-UHFFFAOYSA-N,1051,CC1=NC=C(C(=C1O)C=O)COP(=O)(O)O,248.0319,[M+H],1,151.7,0.318,0.0021,151.7,1,Organic compounds,Organoheterocyclic compounds,Pyridines and derivatives,Pyridine carboxaldehydes,6,6
Pyridoxal-5'-phosphate Hydrate,C8H10NO6P,853645-22-4,CAS_RN:853645-22-4,NGVDGCNFYWLIFO-UHFFFAOYSA-N,NGVDGCNFYWLIFO-UHFFFAOYSA-N,1051,CC1=NC=C(C(=C1O)C=O)COP(=O)(O)O,248.0313,[M+H],1,152.4,1.443,0.0095,152.4,1,Organic compounds,Organoheterocyclic compounds,Pyridines and derivatives,Pyridine carboxaldehydes,7,"7, 8"
Pyridoxal-5'-phosphate Hydrate,C20H25N7O6,54-47-7,CAS_RN:54-47-7,NGVDGCNFYWLIFO-UHFFFAOYSA-N,NGVDGCNFYWLIFO-UHFFFAOYSA-N,1051,CC1=NC=C(C(=C1O)C=O)COP(=O)(O)O,270.0138,[M+Na],1,161.4,0.186,0.0011,161.4,1,Organic compounds,Organoheterocyclic compounds,Pyridines and derivatives,Pyridine carboxaldehydes,6,6
Pyridoxal-5'-phosphate Hydrate,C8H10NO6P,853645-22-4,CAS_RN:853645-22-4,NGVDGCNFYWLIFO-UHFFFAOYSA-N,NGVDGCNFYWLIFO-UHFFFAOYSA-N,1051,CC1=NC=C(C(=C1O)C=O)COP(=O)(O)O,270.0148,[M+Na],1,162.4,1.838,0.0113,162.4,1,Organic compounds,Organoheterocyclic compounds,Pyridines and derivatives,Pyridine carboxaldehydes,7,"7, 8"
Pyridoxamine,C8H12N2O2,524-36-7,CAS_RN:524-36-7,NHZMQXZHNVQTQA-UHFFFAOYSA-N,NHZMQXZHNVQTQA-UHFFFAOYSA-N,1052,CC1=NC=C(C(=C1O)CN)CO,167.0826,[M-H],-1,136.4,3.016,0.0221,136.4,1,Organic compounds,Organoheterocyclic compounds,Pyridines and derivatives,Pyridoxamines,7,"7, 8"
Pyridoxamine,C8H12N2O2,524-36-7,CAS_RN:524-36-7,NHZMQXZHNVQTQA-UHFFFAOYSA-N,NHZMQXZHNVQTQA-UHFFFAOYSA-N,1052,CC1=NC=C(C(=C1O)CN)CO,169.0968,[M+H],1,134.4,0.709,0.0053,134.4,1,Organic compounds,Organoheterocyclic compounds,Pyridines and derivatives,Pyridoxamines,7,"7, 8"
Pyridoxamine,C8H12N2O2,524-36-7,CAS_RN:524-36-7,NHZMQXZHNVQTQA-UHFFFAOYSA-N,NHZMQXZHNVQTQA-UHFFFAOYSA-N,1052,CC1=NC=C(C(=C1O)CN)CO,191.0789,[M+Na],1,145.7,1.828,0.0126,145.7,1,Organic compounds,Organoheterocyclic compounds,Pyridines and derivatives,Pyridoxamines,7,"7, 8"
Pyridoxine,C8H11NO3,65-23-6,CAS_RN:65-23-6,LXNHXLLTXMVWPM-UHFFFAOYSA-N,LXNHXLLTXMVWPM-UHFFFAOYSA-N,1054,CC1=NC=C(C(=C1O)CO)CO,168.0677,[M-H],-1,134.7,0.915,0.0068,134.7,1,Organic compounds,Organoheterocyclic compounds,Pyridines and derivatives,Pyridoxines,7,"7, 8"
Pyridoxine,C8H11NO3,65-23-6,CAS_RN:65-23-6,LXNHXLLTXMVWPM-UHFFFAOYSA-N,LXNHXLLTXMVWPM-UHFFFAOYSA-N,1054,CC1=NC=C(C(=C1O)CO)CO,170.0832,[M+H],1,134.5,0.411,0.0031,134.5,1,Organic compounds,Organoheterocyclic compounds,Pyridines and derivatives,Pyridoxines,7,"7, 8"
Pyridoxine,C8H11NO3,65-23-6,CAS_RN:65-23-6,LXNHXLLTXMVWPM-UHFFFAOYSA-N,LXNHXLLTXMVWPM-UHFFFAOYSA-N,1054,CC1=NC=C(C(=C1O)CO)CO,192.0625,[M+Na],1,144.2,0.222,0.0015,144.2,1,Organic compounds,Organoheterocyclic compounds,Pyridines and derivatives,Pyridoxines,4,8
Pyrocatechol,C6H6O2,120-80-9,CAS_RN:120-80-9,YCIMNLLNPGFGHC-UHFFFAOYSA-N,YCIMNLLNPGFGHC-UHFFFAOYSA-N,289,C1=CC=C(C(=C1)O)O,109.0304,[M-H],-1,115.1,1.209,0.0105,115.1,1,Organic compounds,Benzenoids,Phenols,Benzenediols,4,8
Pyroglutamate,C5H7NO3,98-79-3,CAS_RN:98-79-3,ODHCTXKNWHHXJC-VKHMYHEASA-N,ODHCTXKNWHHXJC-VKHMYHEASA-N,7405,C1CC(=O)N[C@@H]1C(=O)O,128.035,[M-H],-1,124.6,1.031,0.0083,124.6,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
Pyroglutamate,C5H7NO3,98-79-3,CAS_RN:98-79-3,ODHCTXKNWHHXJC-VKHMYHEASA-N,ODHCTXKNWHHXJC-VKHMYHEASA-N,7405,C1CC(=O)N[C@@H]1C(=O)O,130.0492,[M+H],1,130.6,0.874,0.0067,130.6,2,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
Pyrophosphoric Acid,H4P2O7,1966-03-9,CAS_RN:1966-03-9,XPPKVPWEQAFLFU-UHFFFAOYSA-N,XPPKVPWEQAFLFU-UHFFFAOYSA-N,1023,OP(=O)(O)OP(=O)(O)O,200.933,[M+Na],1,144.7,1.065,0.0074,144.7,1,Inorganic compounds,Homogeneous non-metal compounds,Non-metal oxoanionic compounds,Non-metal pyrophosphates,3,7
Pyrrole-2-Carboxylate,C5H5NO2,634-97-9,CAS_RN:634-97-9,WRHZVMBBRYBTKZ-UHFFFAOYSA-N,WRHZVMBBRYBTKZ-UHFFFAOYSA-N,12473,C1=CNC(=C1)C(=O)O,110.0246,[M-H],-1,114.3,1.049,0.0092,114.3,1,Organic compounds,Organoheterocyclic compounds,Pyrroles,Pyrrole carboxylic acids and derivatives,4,8
Quinate,C7H12O6,77-95-2,CAS_RN:77-95-2,AAWZDTNXLSGCEK-WYWMIBKRSA-N,AAWZDTNXLSGCEK-LNVDRNJUSA-N,6508,C1[C@H](C([C@@H](CC1(C(=O)O)O)O)O)O,191.0586,[M-H],-1,134.8,0.58,0.0043,134.8,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Alcohols and polyols,4,8
Quinate,C7H12O6,77-95-2,CAS_RN:77-95-2,AAWZDTNXLSGCEK-WYWMIBKRSA-N,AAWZDTNXLSGCEK-LNVDRNJUSA-N,6508,C1[C@H](C([C@@H](CC1(C(=O)O)O)O)O)O,193.0712,[M+H],1,145,0.415,0.0029,145,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Alcohols and polyols,3,7
Quinate,C7H12O6,77-95-2,CAS_RN:77-95-2,AAWZDTNXLSGCEK-WYWMIBKRSA-N,AAWZDTNXLSGCEK-LNVDRNJUSA-N,6508,C1[C@H](C([C@@H](CC1(C(=O)O)O)O)O)O,215.0522,[M+Na],1,151.8,0.589,0.0039,151.8,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Alcohols and polyols,7,"7, 8"
Quinolinic Acid,C7H5NO4,89-00-9,CAS_RN:89-00-9,GJAWHXHKYYXBSV-UHFFFAOYSA-N,GJAWHXHKYYXBSV-UHFFFAOYSA-N,1066,C1=CC(=C(N=C1)C(=O)O)C(=O)O,166.015,[M-H],-1,128,1.515,0.0118,128,1,Organic compounds,Organoheterocyclic compounds,Pyridines and derivatives,Pyridinecarboxylic acids and derivatives,7,"7, 8"
Quinolinic Acid,C7H5NO4,89-00-9,CAS_RN:89-00-9,GJAWHXHKYYXBSV-UHFFFAOYSA-N,GJAWHXHKYYXBSV-UHFFFAOYSA-N,1066,C1=CC(=C(N=C1)C(=O)O)C(=O)O,168.0277,[M+H],1,134.9,3.077,0.0228,134.9,1,Organic compounds,Organoheterocyclic compounds,Pyridines and derivatives,Pyridinecarboxylic acids and derivatives,7,"7, 8"
Renin Substrate,C85H123N21O20,20845-02-7,CAS_RN:20845-02-7,XJFQCYIFOWHHFN-UHFFFAOYSA-N,XJFQCYIFOWHHFN-UHFFFAOYSA-N,16133225,CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CC4=CN=CN4)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CC5=CC=C(C=C5)O)C(=O)NC(CO)C(=O)O)NC(=O)C(CC6=CC=C(C=C6)O)NC(=O)C(C(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(=O)O)N,879.9705,[M+2H],2,460.8,0.476,0.001,230.4,1,Organic compounds,Organic polymers,Polypeptides,NA,6,6
Renin Substrate,C85H123N21O20,20845-02-7,CAS_RN:20845-02-7,XJFQCYIFOWHHFN-UHFFFAOYSA-N,XJFQCYIFOWHHFN-UHFFFAOYSA-N,16133225,CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CC4=CN=CN4)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CC5=CC=C(C=C5)O)C(=O)NC(CO)C(=O)O)NC(=O)C(CC6=CC=C(C=C6)O)NC(=O)C(C(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(=O)O)N,586.9829,[M+3H],3,521.5,2.915,0.0056,173.8,1,Organic compounds,Organic polymers,Polypeptides,NA,6,6
Renin Substrate,C85H123N21O20,20845-02-7,CAS_RN:20845-02-7,XJFQCYIFOWHHFN-UHFFFAOYSA-N,XJFQCYIFOWHHFN-UHFFFAOYSA-N,16133225,CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CC4=CN=CN4)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CC5=CC=C(C=C5)O)C(=O)NC(CO)C(=O)O)NC(=O)C(CC6=CC=C(C=C6)O)NC(=O)C(C(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(=O)O)N,440.4891,[M+4H],4,636.1,1.695,0.0027,159,1,Organic compounds,Organic polymers,Polypeptides,NA,6,6
Reserpine,C33H40N2O9,50-55-5,CAS_RN:50-55-5,QEVHRUUCFGRFIF-MDEJGZGSSA-N,QEVHRUUCFGRFIF-MDEJGZGSSA-N,5770,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,609.2812,[M+H],1,250.8,0.21,8.00E-04,250.8,1,Organic compounds,Alkaloids and derivatives,Yohimbine alkaloids,NA,3,1
Resolvin D1,C22H32O5,872993-05-0,CAS_RN:872993-05-0,OIWTWACQMDFHJG-UHFFFAOYSA-N,OIWTWACQMDFHJG-UHFFFAOYSA-N,53394122,CCC=CCC(C=CC=CC=CC=CC(C(CC=CCCC(=O)O)O)O)O,375.2171,[M-H],-1,198.2,0.115,6.00E-04,198.2,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,3,7
Resolvin D1,C22H32O5,872993-05-0,CAS_RN:872993-05-0,OIWTWACQMDFHJG-UHFFFAOYSA-N,OIWTWACQMDFHJG-UHFFFAOYSA-N,53394122,CCC=CCC(C=CC=CC=CC=CC(C(CC=CCCC(=O)O)O)O)O,399.2147,[M+Na],1,196.6,0.474,0.0024,196.6,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,3,7
Resolvin D2,C22H32O5,810668-37-2,CAS_RN:810668-37-2,IKFAUGXNBOBQDM-UHFFFAOYSA-N,IKFAUGXNBOBQDM-UHFFFAOYSA-N,53394040,CCC=CCC(C(C=CC=CC=CC=CC(CC=CCCC(=O)O)O)O)O,375.2171,[M-H],-1,194.2,0.1,5.00E-04,194.2,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,3,7
Resorcinol Monoacetate,C8H8O3,102-29-4,CAS_RN:102-29-4,ZZPKZRHERLGEKA-UHFFFAOYSA-N,ZZPKZRHERLGEKA-UHFFFAOYSA-N,5055,CC(=O)OC1=CC=CC(=C1)O,151.0393,[M-H],-1,126.5,0.73,0.0058,126.5,1,Organic compounds,Benzenoids,Phenols,Benzenediols,4,8
Retinoate,C20H28O2,302-79-4,CAS_RN:302-79-4,SHGAZHPCJJPHSC-YCNIQYBTSA-N,SHGAZHPCJJPHSC-YCNIQYBTSA-N,444795,CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C,323.1973,[M+Na],1,182.1,0.526,0.0029,182.1,1,Organic compounds,Lipids and lipid-like molecules,Prenol lipids,Retinoids,4,8
Rhamnose,C6H12O5,10030-85-0,CAS_RN:10030-85-0,SHZGCJCMOBCMKK-CGDLOXFJSA-N,SHZGCJCMOBCMKK-CGDLOXFJSA-N,12302973,C[C@H]1[C@H]([C@H]([C@H](C(O1)O)O)O)O,187.0576,[M+Na],1,142.7,0.206,0.0014,142.7,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
Ribitol,C5H12O5,488-81-3,CAS_RN:488-81-3,HEBKCHPVOIAQTA-ZXFHETKHSA-N,HEBKCHPVOIAQTA-NGQZWQHPSA-N,6912,C([C@H](C([C@H](CO)O)O)O)O,151.0606,[M-H],-1,126.2,0.846,0.0067,126.2,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
Ribitol,C5H12O5,488-81-3,CAS_RN:488-81-3,HEBKCHPVOIAQTA-ZXFHETKHSA-N,HEBKCHPVOIAQTA-NGQZWQHPSA-N,6912,C([C@H](C([C@H](CO)O)O)O)O,175.0584,[M+Na],1,136.1,0.097,7.00E-04,136.1,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
Riboflavin,C17H20N4O6,83-88-5,CAS_RN:83-88-5,AUNGANRZJHBGPY-SCRDCRAPSA-N,AUNGANRZJHBGPY-SCRDCRAPSA-N,493570,CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O,375.1309,[M-H],-1,187.3,1.354,0.0072,187.3,1,Organic compounds,Organoheterocyclic compounds,Pteridines and derivatives,Alloxazines and isoalloxazines,7,"7, 8"
Riboflavin,C17H20N4O6,83-88-5,CAS_RN:83-88-5,AUNGANRZJHBGPY-SCRDCRAPSA-N,AUNGANRZJHBGPY-SCRDCRAPSA-N,493570,CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O,377.1433,[M+H],1,189.7,1.433,0.0076,189.7,1,Organic compounds,Organoheterocyclic compounds,Pteridines and derivatives,Alloxazines and isoalloxazines,7,"7, 8"
Riboflavin,C17H20N4O6,83-88-5,CAS_RN:83-88-5,AUNGANRZJHBGPY-SCRDCRAPSA-N,AUNGANRZJHBGPY-SCRDCRAPSA-N,493570,CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O,399.128,[M+Na],1,198.1,0.238,0.0012,198.1,1,Organic compounds,Organoheterocyclic compounds,Pteridines and derivatives,Alloxazines and isoalloxazines,3,7
Riboflavin-5'-monophosphate Sodium Salt Hydrate 90%,C17H21N4O9P,130-40-5,CAS_RN:130-40-5,OHSHFZJLPYLRIP-BMZHGHOISA-M,FVTCRASFADXXNN-SCRDCRAPSA-N,643976,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,455.0968,[M-H],-1,200.1,0.53,0.0026,200.1,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Flavin nucleotides,NA,3,7
Riboflavin-5'-monophosphate Sodium Salt Hydrate 90%,C17H21N4O9P,130-40-5,CAS_RN:130-40-5,OHSHFZJLPYLRIP-BMZHGHOISA-M,FVTCRASFADXXNN-SCRDCRAPSA-N,643976,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,457.1124,[M+H],1,200.2,0.723,0.0036,200.2,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Flavin nucleotides,NA,3,7
Riboflavin-5'-monophosphate Sodium Salt Hydrate 90%,C17H21N4O9P,130-40-5,CAS_RN:130-40-5,OHSHFZJLPYLRIP-BMZHGHOISA-M,FVTCRASFADXXNN-SCRDCRAPSA-N,643976,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,479.0944,[M+Na],1,209.3,0.461,0.0022,209.3,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Flavin nucleotides,NA,3,7
Ribose-5-phosphate,C5H11O8P,4300-28-1,CAS_RN:4300-28-1,KTVPXOYAKDPRHY-SOOFDHNKSA-N,KTVPXOYAKDPRHY-SOOFDHNKSA-N,439167,C([C@@H]1[C@H]([C@H](C(O1)O)O)O)OP(=O)(O)O,253.0089,[M+Na],1,153.4,0.971,0.0063,153.4,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,3,7
Rosmarinate,C18H16O8,20283-92-5,CAS_RN:20283-92-5,DOUMFZQKYFQNTF-WUTVXBCWSA-N,DOUMFZQKYFQNTF-WUTVXBCWSA-N,5281792,C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O,359.0771,[M-H],-1,172.6,0.23,0.0013,172.6,1,Organic compounds,Phenylpropanoids and polyketides,Cinnamic acids and derivatives,Hydroxycinnamic acids and derivatives,4,8
Rotenone,C23H22O6,83-79-4,CAS_RN:83-79-4,JUVIOZPCNVVQFO-HBGVWJBISA-N,JUVIOZPCNVVQFO-HBGVWJBISA-N,6758,CC(=C)[C@H]1CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC,393.1338,[M-H],-1,201.8,0.058,3.00E-04,201.8,1,Organic compounds,Phenylpropanoids and polyketides,Isoflavonoids,Isoflavans,3,7
Rotenone,C23H22O6,83-79-4,CAS_RN:83-79-4,JUVIOZPCNVVQFO-HBGVWJBISA-N,JUVIOZPCNVVQFO-HBGVWJBISA-N,6758,CC(=C)[C@H]1CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC,395.1495,[M+H],1,198.4,0.35,0.0018,198.4,1,Organic compounds,Phenylpropanoids and polyketides,Isoflavonoids,Isoflavans,3,7
Rotenone,C23H22O6,83-79-4,CAS_RN:83-79-4,JUVIOZPCNVVQFO-HBGVWJBISA-N,JUVIOZPCNVVQFO-HBGVWJBISA-N,6758,CC(=C)[C@H]1CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC,417.1314,[M+Na],1,211.8,0.908,0.0043,211.8,1,Organic compounds,Phenylpropanoids and polyketides,Isoflavonoids,Isoflavans,3,7
Rutin,C27H30O16,153-18-4,CAS_RN:153-18-4,IKGXIBQEEMLURG-NVPNHPEKSA-N,IKGXIBQEEMLURG-NVPNHPEKSA-N,5280805,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,609.1456,[M-H],-1,234.7,0.209,9.00E-04,234.7,1,Organic compounds,Phenylpropanoids and polyketides,Flavonoids,Flavonoid glycosides,3,7
Rutin,C27H30O16,153-18-4,CAS_RN:153-18-4,IKGXIBQEEMLURG-NVPNHPEKSA-N,IKGXIBQEEMLURG-NVPNHPEKSA-N,5280805,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,611.1612,[M+H],1,234.7,0.766,0.0033,234.7,1,Organic compounds,Phenylpropanoids and polyketides,Flavonoids,Flavonoid glycosides,3,7
Rutin,C27H30O16,153-18-4,CAS_RN:153-18-4,IKGXIBQEEMLURG-NVPNHPEKSA-N,IKGXIBQEEMLURG-NVPNHPEKSA-N,5280805,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,633.1431,[M+Na],1,250,0.874,0.0035,250,1,Organic compounds,Phenylpropanoids and polyketides,Flavonoids,Flavonoid glycosides,3,7
Saccharate,C6H10O8,576-42-1,CAS_RN:576-42-1,UBYZGUWQNIEQMH-UHFFFAOYSA-N,DSLZVSRJTYRBFB-UHFFFAOYSA-N,607,C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O,231.0125,[M-2H+Na],-1,137.5,0.34,0.0025,137.5,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
Saccharate,C6H10O8,576-42-1,CAS_RN:576-42-1,UBYZGUWQNIEQMH-UHFFFAOYSA-N,DSLZVSRJTYRBFB-UHFFFAOYSA-N,607,C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O,209.0301,[M-H],-1,133.4,0.129,0.001,133.4,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
Saccharate,C6H10O8,576-42-1,CAS_RN:576-42-1,UBYZGUWQNIEQMH-UHFFFAOYSA-N,DSLZVSRJTYRBFB-UHFFFAOYSA-N,607,C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O,249.0005,[M+K],1,148.7,0.342,0.0023,148.7,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
Saccharate,C6H10O8,576-42-1,CAS_RN:576-42-1,UBYZGUWQNIEQMH-UHFFFAOYSA-N,DSLZVSRJTYRBFB-UHFFFAOYSA-N,607,C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O,233.0275,[M+Na],1,148.5,0.208,0.0014,148.5,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
Salicylamide,C7H7NO2,65-45-2,CAS_RN:65-45-2,SKZKKFZAGNVIMN-UHFFFAOYSA-N,SKZKKFZAGNVIMN-UHFFFAOYSA-N,5147,C1=CC=C(C(=C1)C(=O)N)O,136.0398,[M-H],-1,121.5,0.843,0.0069,121.5,1,Organic compounds,Benzenoids,Phenols,1-hydroxy-4-unsubstituted benzenoids,4,8
Salicylamide,C7H7NO2,65-45-2,CAS_RN:65-45-2,SKZKKFZAGNVIMN-UHFFFAOYSA-N,SKZKKFZAGNVIMN-UHFFFAOYSA-N,5147,C1=CC=C(C(=C1)C(=O)N)O,138.0546,[M+H],1,124.5,0.31,0.0025,124.5,1,Organic compounds,Benzenoids,Phenols,1-hydroxy-4-unsubstituted benzenoids,4,8
Salicylate,C7H6O3,69-72-7,CAS_RN:69-72-7,YGSDEFSMJLZEOE-UHFFFAOYSA-N,YGSDEFSMJLZEOE-UHFFFAOYSA-N,338,C1=CC=C(C(=C1)C(=O)O)O,137.024,[M-H],-1,120.2,0.918,0.0076,120.2,2,Organic compounds,Benzenoids,Benzene and substituted derivatives,Benzoic acids and derivatives,4,8
Salsolinol,C10H13NO2,59709-57-8,CAS_RN:59709-57-8,IBRKLUSXDYATLG-UHFFFAOYSA-O,IBRKLUSXDYATLG-UHFFFAOYSA-N,54456,CC1C2=CC(=C(C=C2CCN1)O)O,178.0867,[M-H],-1,139.7,0.553,0.004,139.7,1,Organic compounds,Organoheterocyclic compounds,Tetrahydroisoquinolines,NA,4,8
Salsolinol,C10H13NO2,59709-57-8,CAS_RN:59709-57-8,IBRKLUSXDYATLG-UHFFFAOYSA-O,IBRKLUSXDYATLG-UHFFFAOYSA-N,54456,CC1C2=CC(=C(C=C2CCN1)O)O,180.1014,[M+H],1,142.9,0.304,0.0021,142.9,1,Organic compounds,Organoheterocyclic compounds,Tetrahydroisoquinolines,NA,4,8
Sebacate,C10H18O4,111-20-6,CAS_RN:111-20-6,CXMXRPHRNRROMY-UHFFFAOYSA-N,CXMXRPHRNRROMY-UHFFFAOYSA-N,5192,C(CCCCC(=O)O)CCCC(=O)O,223.0948,[M-2H+Na],-1,146.3,0.605,0.0041,146.3,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,4,8
Sebacate,C10H18O4,111-20-6,CAS_RN:111-20-6,CXMXRPHRNRROMY-UHFFFAOYSA-N,CXMXRPHRNRROMY-UHFFFAOYSA-N,5192,C(CCCCC(=O)O)CCCC(=O)O,201.1143,[M-H],-1,144.2,0.435,0.003,144.2,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,4,8
Sebacate,C10H18O4,111-20-6,CAS_RN:111-20-6,CXMXRPHRNRROMY-UHFFFAOYSA-N,CXMXRPHRNRROMY-UHFFFAOYSA-N,5192,C(CCCCC(=O)O)CCCC(=O)O,225.1089,[M+Na],1,152.9,0.337,0.0022,152.9,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,4,8
Secologanin,C17H24O10,19351-63-4,CAS_RN:19351-63-4,CSKKDSFETGLMSB-NRZPKYKESA-N,CSKKDSFETGLMSB-NRZPKYKESA-N,161276,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,387.1291,[M-H],-1,190.9,0.57,0.003,190.9,1,Organic compounds,Lipids and lipid-like molecules,Prenol lipids,Terpene glycosides,3,7
Secologanin,C17H24O10,19351-63-4,CAS_RN:19351-63-4,CSKKDSFETGLMSB-NRZPKYKESA-N,CSKKDSFETGLMSB-NRZPKYKESA-N,161276,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,411.1267,[M+Na],1,190.7,0.413,0.0022,190.7,1,Organic compounds,Lipids and lipid-like molecules,Prenol lipids,Terpene glycosides,3,7
Selenocystamine,C4H12N2Se2,3542-13-0,CAS_RN:3542-13-0,QNGIKJLVQNCRRC-UHFFFAOYSA-N,QNGIKJLVQNCRRC-UHFFFAOYSA-N,115119,C(C[Se][Se]CCN)N,248.9399,[M+H],1,135.9,0.606,0.0045,135.9,2,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
Selenocystamine,C4H12N2Se2,3542-13-0,CAS_RN:3542-13-0,QNGIKJLVQNCRRC-UHFFFAOYSA-N,QNGIKJLVQNCRRC-UHFFFAOYSA-N,115119,C(C[Se][Se]CCN)N,270.9212,[M+Na],1,138.9,0.648,0.0047,138.9,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
Selenomethionine,C5H11NO2Se,1464-42-2,CAS_RN:1464-42-2,RJFAYQIBOAGBLC-BYPYZUCNSA-N,RJFAYQIBOAGBLC-BYPYZUCNSA-N,105024,C[Se]CC[C@@H](C(=O)O)N,195.9888,[M-H],-1,150,0.096,6.00E-04,150,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
Selenomethionine,C5H11NO2Se,1464-42-2,CAS_RN:1464-42-2,RJFAYQIBOAGBLC-BYPYZUCNSA-N,RJFAYQIBOAGBLC-BYPYZUCNSA-N,105024,C[Se]CC[C@@H](C(=O)O)N,198.0009,[M+H],1,135.4,0.395,0.0029,135.4,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
Selenomethionine,C5H11NO2Se,1464-42-2,CAS_RN:1464-42-2,RJFAYQIBOAGBLC-BYPYZUCNSA-N,RJFAYQIBOAGBLC-BYPYZUCNSA-N,105024,C[Se]CC[C@@H](C(=O)O)N,219.9828,[M+Na],1,138.2,0.2,0.0014,138.2,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
Serotonin,C10H12N2O,50-67-9,CAS_RN:50-67-9,QZAYGJVTTNCVMB-UHFFFAOYSA-N,QZAYGJVTTNCVMB-UHFFFAOYSA-N,5202,C1=CC2=C(C=C1O)C(=CN2)CCN,175.0871,[M-H],-1,147.1,0.152,0.001,147.1,1,Organic compounds,Organoheterocyclic compounds,Indoles and derivatives,Tryptamines and derivatives,3,7
Serotonin,C10H12N2O,50-67-9,CAS_RN:50-67-9,QZAYGJVTTNCVMB-UHFFFAOYSA-N,QZAYGJVTTNCVMB-UHFFFAOYSA-N,5202,C1=CC2=C(C=C1O)C(=CN2)CCN,177.1028,[M+H],1,150.9,0.692,0.0046,150.9,1,Organic compounds,Organoheterocyclic compounds,Indoles and derivatives,Tryptamines and derivatives,3,7
Serotonin,C10H12N2O,50-67-9,CAS_RN:50-67-9,QZAYGJVTTNCVMB-UHFFFAOYSA-N,QZAYGJVTTNCVMB-UHFFFAOYSA-N,5202,C1=CC2=C(C=C1O)C(=CN2)CCN,199.0847,[M+Na],1,149.8,0.333,0.0022,149.8,1,Organic compounds,Organoheterocyclic compounds,Indoles and derivatives,Tryptamines and derivatives,3,7
Shikimic Acid,C7H10O5,138-59-0,CAS_RN:138-59-0,JXOHGGNKMLTUBP-HSUXUTPPSA-N,JXOHGGNKMLTUBP-HSUXUTPPSA-N,8742,C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)O,173.0461,[M-H],-1,137.7,1.536,0.0112,137.7,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Alcohols and polyols,7,"7, 8"
Shikimic Acid,C7H10O5,138-59-0,CAS_RN:138-59-0,JXOHGGNKMLTUBP-HSUXUTPPSA-N,JXOHGGNKMLTUBP-HSUXUTPPSA-N,8742,C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)O,175.0606,[M+H],1,148.6,0.845,0.0057,148.6,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Alcohols and polyols,3,7
Sodium Citrate Dihydrate,HOC(COONa)(CH2COONa)2,1932-03-4,CAS_RN:1932-03-4,NLJMYIDDQXHKNR-UHFFFAOYSA-K,KRKNYBCHXYNGOX-UHFFFAOYSA-N,311,C(C(=O)O)C(CC(=O)O)(C(=O)O)O,191.0192,[M-H],-1,129,0.1,8.00E-04,129,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,Tricarboxylic acids and derivatives,3,7
Sodium Citrate Dihydrate,HOC(COONa)(CH2COONa)2,1932-03-4,CAS_RN:1932-03-4,NLJMYIDDQXHKNR-UHFFFAOYSA-K,KRKNYBCHXYNGOX-UHFFFAOYSA-N,311,C(C(=O)O)C(CC(=O)O)(C(=O)O)O,215.0168,[M+Na],1,146.1,0.75,0.0051,146.1,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,Tricarboxylic acids and derivatives,3,7
Sodium Creatine Phosphate Dibasic Tetrahydrate,C4H10N3O5P,71519-72-7,CAS_RN:71519-72-7,HUWYWJSJJDCZRQ-UHFFFAOYSA-L,DRBBFCLWYRJSJZ-UHFFFAOYSA-N,9548602,CN(CC(=O)O)/C(=N/P(=O)(O)O)/N,232.0109,[M-2H+Na],-1,142.9,0.496,0.0035,142.9,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",8,8
Sodium Creatine Phosphate Dibasic Tetrahydrate,C4H10N3O5P,71519-72-7,CAS_RN:71519-72-7,HUWYWJSJJDCZRQ-UHFFFAOYSA-L,DRBBFCLWYRJSJZ-UHFFFAOYSA-N,9548602,CN(CC(=O)O)/C(=N/P(=O)(O)O)/N,212.0436,[M+H],1,144.8,0.158,0.0011,144.8,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",8,8
Sodium Deoxycholate,C24H40O4,302-95-4,CAS_RN:302-95-4,FHHPUSMSKHSNKW-SMOYURAASA-M,KXGVEGMKQFWNSR-LLQZFEROSA-N,222528,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,391.2844,[M-H],-1,202.1,0.322,0.0016,202.1,1,Organic compounds,Lipids and lipid-like molecules,Steroids and steroid derivatives,"Bile acids, alcohols and derivatives",8,8
Sodium Gluconate,C6H12O7,527-07-1,CAS_RN:527-07-1,UPMFZISCCZSDND-JJKGCWMISA-M,RGHNJXZEOKUKBD-SQOUGZDYSA-N,10690,C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O,195.0502,[M-H],-1,132.6,0.358,0.0027,132.6,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,8,8
Sodium Gluconate,C6H12O7,527-07-1,CAS_RN:527-07-1,UPMFZISCCZSDND-JJKGCWMISA-M,RGHNJXZEOKUKBD-SQOUGZDYSA-N,10690,C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O,219.0467,[M+Na],1,146.2,0.481,0.0033,146.2,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,8,8
Sodium Hippurate Hydrate,C9H9NO3,532-94-5,CAS_RN:532-94-5,ZBCAZEFVTIBZJS-UHFFFAOYSA-M,QIAFMBKCNZACKA-UHFFFAOYSA-N,464,C1=CC=C(C=C1)C(=O)NCC(=O)O,178.0504,[M-H],-1,147.7,0.417,0.0028,147.7,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Benzoic acids and derivatives,3,7
Sodium Hippurate Hydrate,C9H9NO3,532-94-5,CAS_RN:532-94-5,ZBCAZEFVTIBZJS-UHFFFAOYSA-M,QIAFMBKCNZACKA-UHFFFAOYSA-N,464,C1=CC=C(C=C1)C(=O)NCC(=O)O,180.0661,[M+H],1,145.9,0.099,7.00E-04,145.9,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Benzoic acids and derivatives,3,7
Sodium Hippurate Hydrate,C9H9NO3,532-94-5,CAS_RN:532-94-5,ZBCAZEFVTIBZJS-UHFFFAOYSA-M,QIAFMBKCNZACKA-UHFFFAOYSA-N,464,C1=CC=C(C=C1)C(=O)NCC(=O)O,202.048,[M+Na],1,153.1,0.554,0.0036,153.1,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Benzoic acids and derivatives,3,7
Sodium Salicylate,C7H6O3,54-21-7,CAS_RN:54-21-7,ABBQHOQBGMUPJH-UHFFFAOYSA-M,YGSDEFSMJLZEOE-UHFFFAOYSA-N,338,C1=CC=C(C(=C1)C(=O)O)O,137.0239,[M-H],-1,122.9,0.437,0.0036,122.9,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Benzoic acids and derivatives,3,7
Sophorose,C12H22O11,20429-79-2,CAS_RN:20429-79-2,PZDOWFGHCNHPQD-VNNZMYODSA-N,PZDOWFGHCNHPQD-VNNZMYODSA-N,92797,C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H](C=O)[C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O,341.1084,[M-H],-1,186.5,0.251,0.0013,186.5,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,3,7
Sophorose,C12H22O11,20429-79-2,CAS_RN:20429-79-2,PZDOWFGHCNHPQD-VNNZMYODSA-N,PZDOWFGHCNHPQD-VNNZMYODSA-N,92797,C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H](C=O)[C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O,365.106,[M+Na],1,182.5,0.366,0.002,182.5,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,3,7
Sorbitol,C6H14O6,50-70-4,CAS_RN:50-70-4,FBPFZTCFMRRESA-JGWLITMVSA-N,FBPFZTCFMRRESA-JGWLITMVSA-N,5780,C([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O,181.071,[M-H],-1,131.9,0.957,0.0073,131.9,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
Sorbitol,C6H14O6,50-70-4,CAS_RN:50-70-4,FBPFZTCFMRRESA-JGWLITMVSA-N,FBPFZTCFMRRESA-JGWLITMVSA-N,5780,C([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O,205.0686,[M+Na],1,143.1,0.342,0.0024,143.1,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
Sorbose,C6H12O6,87-79-6,CAS_RN:87-79-6,LKDRXBCSQODPBY-BGPJRJDNSA-N,LKDRXBCSQODPBY-BGPJRJDNSA-N,441484,C1[C@@H]([C@H]([C@@H]([C@](O1)(CO)O)O)O)O,203.0532,[M+Na],1,139.3,0.075,5.00E-04,139.3,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
Sorbose,C6H12O6,87-79-6,CAS_RN:87-79-6,LKDRXBCSQODPBY-BGPJRJDNSA-N,LKDRXBCSQODPBY-BGPJRJDNSA-N,441484,C1[C@@H]([C@H]([C@@H]([C@](O1)(CO)O)O)O)O,203.0532,[M+Na],1,144.2,1.841,0.0128,144.2,2,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
Sparfloxacin,C19H22F2N4O3,110871-86-8,CAS_RN:110871-86-8,DZZWHBIBMUVIIW-DTORHVGOSA-N,DZZWHBIBMUVIIW-DTORHVGOSA-N,60464,C[C@@H]1CN(C[C@@H](N1)C)C2=C(C(=C3C(=C2F)N(C=C(C3=O)C(=O)O)C4CC4)N)F,393.1731,[M+H],1,190.2,0.057,3.00E-04,190.2,1,Organic compounds,Organoheterocyclic compounds,Quinolines and derivatives,Quinoline carboxylic acids,3,1
Sparfloxacin,C19H22F2N4O3,110871-86-8,CAS_RN:110871-86-8,DZZWHBIBMUVIIW-DTORHVGOSA-N,DZZWHBIBMUVIIW-DTORHVGOSA-N,60464,C[C@@H]1CN(C[C@@H](N1)C)C2=C(C(=C3C(=C2F)N(C=C(C3=O)C(=O)O)C4CC4)N)F,393.1735,[M+H],1,214.5,0.197,9.00E-04,214.5,2,Organic compounds,Organoheterocyclic compounds,Quinolines and derivatives,Quinoline carboxylic acids,3,1
Sparfloxacin,C19H22F2N4O3,110871-86-8,CAS_RN:110871-86-8,DZZWHBIBMUVIIW-DTORHVGOSA-N,DZZWHBIBMUVIIW-DTORHVGOSA-N,60464,C[C@@H]1CN(C[C@@H](N1)C)C2=C(C(=C3C(=C2F)N(C=C(C3=O)C(=O)O)C4CC4)N)F,431.1288,[M+K],1,216.1,0.369,0.0017,216.1,1,Organic compounds,Organoheterocyclic compounds,Quinolines and derivatives,Quinoline carboxylic acids,3,1
Sparfloxacin,C19H22F2N4O3,110871-86-8,CAS_RN:110871-86-8,DZZWHBIBMUVIIW-DTORHVGOSA-N,DZZWHBIBMUVIIW-DTORHVGOSA-N,60464,C[C@@H]1CN(C[C@@H](N1)C)C2=C(C(=C3C(=C2F)N(C=C(C3=O)C(=O)O)C4CC4)N)F,415.1539,[M+Na],1,217.4,0.831,0.0038,217.4,1,Organic compounds,Organoheterocyclic compounds,Quinolines and derivatives,Quinoline carboxylic acids,3,1
Spermidine,C7H19N3,124-20-9,CAS_RN:124-20-9,ATHGHQPFGPMSJY-UHFFFAOYSA-N,ATHGHQPFGPMSJY-UHFFFAOYSA-N,1102,C(CCNCCCN)CN,146.1653,[M+H],1,131.3,0.433,0.0033,131.3,1,Organic compounds,Organic nitrogen compounds,Organonitrogen compounds,Amines,8,8
Spermidine Trihydrochloride,C7H19N3,334-50-9,CAS_RN:334-50-9,ATHGHQPFGPMSJY-UHFFFAOYSA-N,ATHGHQPFGPMSJY-UHFFFAOYSA-N,1102,C(CCNCCCN)CN,168.1472,[M+Na],1,136.2,0.255,0.0019,136.2,1,Organic compounds,Organic nitrogen compounds,Organonitrogen compounds,Amines,8,8
Spermine,C10H26N4,306-67-2,CAS_RN:306-67-2,PFNFFQXMRSDOHW-UHFFFAOYSA-N,PFNFFQXMRSDOHW-UHFFFAOYSA-N,1103,C(CCNCCCN)CNCCCN,203.2231,[M+H],1,148.6,0.082,5.00E-04,148.6,1,Organic compounds,Organic nitrogen compounds,Organonitrogen compounds,Amines,4,8
Spermine,C10H26N4,306-67-2,CAS_RN:306-67-2,PFNFFQXMRSDOHW-UHFFFAOYSA-N,PFNFFQXMRSDOHW-UHFFFAOYSA-N,1103,C(CCNCCCN)CNCCCN,225.2045,[M+Na],1,151.4,0.58,0.0038,151.4,1,Organic compounds,Organic nitrogen compounds,Organonitrogen compounds,Amines,4,8
Sphinganine,C18H39NO2,764-22-7,CAS_RN:764-22-7,OTKJDMGTUTTYMP-ZWKOTPCHSA-N,OTKJDMGTUTTYMP-ZWKOTPCHSA-N,91486,CCCCCCCCCCCCCCC[C@H]([C@H](CO)N)O,302.3046,[M+H],1,188.9,0.409,0.0022,188.9,1,Organic compounds,Organic nitrogen compounds,Organonitrogen compounds,Amines,4,8
Sphinganine,C18H39NO2,764-22-7,CAS_RN:764-22-7,OTKJDMGTUTTYMP-ZWKOTPCHSA-N,OTKJDMGTUTTYMP-ZWKOTPCHSA-N,91486,CCCCCCCCCCCCCCC[C@H]([C@H](CO)N)O,324.2865,[M+Na],1,190.8,0.532,0.0028,190.8,1,Organic compounds,Organic nitrogen compounds,Organonitrogen compounds,Amines,4,8
Stachyose,C24H42O21,54261-98-2,CAS_RN:54261-98-2,UQZIYBXSHAGNOE-XNSRJBNMSA-N,UQZIYBXSHAGNOE-XNSRJBNMSA-N,439531,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,665.2136,[M-H],-1,223.8,0.737,0.0033,223.8,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
Stachyose,C24H42O21,54261-98-2,CAS_RN:54261-98-2,UQZIYBXSHAGNOE-XNSRJBNMSA-N,UQZIYBXSHAGNOE-XNSRJBNMSA-N,439531,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,689.2107,[M+Na],1,235.2,0.283,0.0012,235.2,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
Stearic Acid (18:0),C18H36O2,57-11-4,CAS_RN:57-11-4,QIQXTHQIDYTFRH-UHFFFAOYSA-N,QIQXTHQIDYTFRH-UHFFFAOYSA-N,5281,CCCCCCCCCCCCCCCCCC(=O)O,283.2639,[M-H],-1,177.1,0.305,0.0017,177.1,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,7,"7, 8"
Stearic Acid (18:0),C18H36O2,57-11-4,CAS_RN:57-11-4,QIQXTHQIDYTFRH-UHFFFAOYSA-N,QIQXTHQIDYTFRH-UHFFFAOYSA-N,5281,CCCCCCCCCCCCCCCCCC(=O)O,283.2643,[M-H],-1,177.3,0.371,0.0021,177.3,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,6,6
Stearic Acid (18:0),C18H36O2,57-11-4,CAS_RN:57-11-4,QIQXTHQIDYTFRH-UHFFFAOYSA-N,QIQXTHQIDYTFRH-UHFFFAOYSA-N,5281,CCCCCCCCCCCCCCCCCC(=O)O,307.2613,[M+Na],1,190.6,0.521,0.0027,190.6,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,3,7
Suberate,C8H14O4,505-48-6,CAS_RN:505-48-6,TYFQFVWCELRYAO-UHFFFAOYSA-N,TYFQFVWCELRYAO-UHFFFAOYSA-N,10457,C(CCCC(=O)O)CCC(=O)O,195.064,[M-2H+Na],-1,137.7,0.581,0.0042,137.7,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,4,8
Suberate,C8H14O4,505-48-6,CAS_RN:505-48-6,TYFQFVWCELRYAO-UHFFFAOYSA-N,TYFQFVWCELRYAO-UHFFFAOYSA-N,10457,C(CCCC(=O)O)CCC(=O)O,173.0818,[M-H],-1,136,0.689,0.0051,136,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,4,8
Suberate,C8H14O4,505-48-6,CAS_RN:505-48-6,TYFQFVWCELRYAO-UHFFFAOYSA-N,TYFQFVWCELRYAO-UHFFFAOYSA-N,10457,C(CCCC(=O)O)CCC(=O)O,197.0786,[M+Na],1,144.2,0.139,0.001,144.2,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,4,8
Substance P,C63H98N18O13S,33507-63-0,CAS_RN:33507-63-0,ADNPLDHMAVUMIW-CUZNLEPHSA-N,ADNPLDHMAVUMIW-CUZNLEPHSA-N,36511,CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCN=C(N)N)N,674.3719,[M+2H],2,400,0.178,4.00E-04,200,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",6,6
Substance P,C63H98N18O13S,33507-63-0,CAS_RN:33507-63-0,ADNPLDHMAVUMIW-CUZNLEPHSA-N,ADNPLDHMAVUMIW-CUZNLEPHSA-N,36511,CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCN=C(N)N)N,449.9172,[M+3H],3,496.1,0.951,0.0019,165.4,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",6,6
Substance P,C63H98N18O13S,33507-63-0,CAS_RN:33507-63-0,ADNPLDHMAVUMIW-CUZNLEPHSA-N,ADNPLDHMAVUMIW-CUZNLEPHSA-N,36511,CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCN=C(N)N)N,1347.7359,[M+H],1,362,0.603,0.0017,362,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",6,6
Succinic acid,C4H6O4,110-15-6,CAS_RN:110-15-6,KDYFGRWQOYBRFD-UHFFFAOYSA-N,KDYFGRWQOYBRFD-UHFFFAOYSA-N,1110,C(CC(=O)O)C(=O)O,117.0198,[M-H],-1,119.1,0.616,0.0052,119.1,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,Dicarboxylic acids and derivatives,4,"7, 8"
Succinic acid,C4H6O4,110-15-6,CAS_RN:110-15-6,KDYFGRWQOYBRFD-UHFFFAOYSA-N,KDYFGRWQOYBRFD-UHFFFAOYSA-N,1110,C(CC(=O)O)C(=O)O,119.0344,[M+H],1,121.9,0.352,0.0029,121.9,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,Dicarboxylic acids and derivatives,3,7
Sucrose,C12H22O11,57-50-1,CAS_RN:57-50-1,CZMRCDWAGMRECN-UGDNZRGBSA-N,CZMRCDWAGMRECN-UGDNZRGBSA-N,5988,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,341.1084,[M-H],-1,168.2,0.043,3.00E-04,168.2,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
Sucrose,C12H22O11,57-50-1,CAS_RN:57-50-1,CZMRCDWAGMRECN-UGDNZRGBSA-N,CZMRCDWAGMRECN-UGDNZRGBSA-N,5988,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,381.0785,[M+K],1,175.5,0.163,9.00E-04,175.5,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
Sucrose,C12H22O11,57-50-1,CAS_RN:57-50-1,CZMRCDWAGMRECN-UGDNZRGBSA-N,CZMRCDWAGMRECN-UGDNZRGBSA-N,5988,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,365.1061,[M+Na],1,173.9,0.09,5.00E-04,173.9,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,4,8
Sulfadimethoxine,C12H14N4O4S,122-11-2,CAS_RN:122-11-2,ZZORFUFYDOWNEF-UHFFFAOYSA-N,ZZORFUFYDOWNEF-UHFFFAOYSA-N,5323,COC1=NC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N)OC,309.0657,[M-H],-1,171.3,0.035,2.00E-04,171.3,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Benzenesulfonamides,3,1
Sulfadimethoxine,C12H14N4O4S,122-11-2,CAS_RN:122-11-2,ZZORFUFYDOWNEF-UHFFFAOYSA-N,ZZORFUFYDOWNEF-UHFFFAOYSA-N,5323,COC1=NC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N)OC,311.0814,[M+H],1,165.8,0.134,8.00E-04,165.8,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Benzenesulfonamides,6,1
Sulfaguanidine,C7H10N4O2S,57-67-0,CAS_RN:57-67-0,BRBKOPJOKNSWSG-UHFFFAOYSA-N,BRBKOPJOKNSWSG-UHFFFAOYSA-N,5324,C1=CC(=CC=C1N)S(=O)(=O)N=C(N)N,213.0446,[M-H],-1,146.6,0.161,0.0011,146.6,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Benzenesulfonamides,3,1
Sulfaguanidine,C7H10N4O2S,57-67-0,CAS_RN:57-67-0,BRBKOPJOKNSWSG-UHFFFAOYSA-N,BRBKOPJOKNSWSG-UHFFFAOYSA-N,5324,C1=CC(=CC=C1N)S(=O)(=O)N=C(N)N,215.0603,[M+H],1,149,1.151,0.0077,149,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Benzenesulfonamides,6,1
Sulfamethazine,C12H14N4O2S,57-68-1,CAS_RN:57-68-1,ASWVTGNCAZCNNR-UHFFFAOYSA-N,ASWVTGNCAZCNNR-UHFFFAOYSA-N,5327,CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C,277.0759,[M-H],-1,168.1,0.739,0.0044,168.1,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Benzenesulfonamides,3,7
Sulfamethazine,C12H14N4O2S,57-68-1,CAS_RN:57-68-1,ASWVTGNCAZCNNR-UHFFFAOYSA-N,ASWVTGNCAZCNNR-UHFFFAOYSA-N,5327,CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C,301.0735,[M+Na],1,175,0.381,0.0022,175,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Benzenesulfonamides,3,7
Sulfanilamide,C6H8N2O2S,63-74-1,CAS_RN:63-74-1,FDDDEECHVMSUSB-UHFFFAOYSA-N,FDDDEECHVMSUSB-UHFFFAOYSA-N,5333,C1=CC(=CC=C1N)S(=O)(=O)N,171.0228,[M-H],-1,141.2,0.1,7.00E-04,141.2,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Benzenesulfonamides,3,7
Sulfanilamide,C6H8N2O2S,63-74-1,CAS_RN:63-74-1,FDDDEECHVMSUSB-UHFFFAOYSA-N,FDDDEECHVMSUSB-UHFFFAOYSA-N,5333,C1=CC(=CC=C1N)S(=O)(=O)N,173.0385,[M+H],1,155.1,0.575,0.0037,155.1,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Benzenesulfonamides,3,7
Sulfanilamide,C6H8N2O2S,63-74-1,CAS_RN:63-74-1,FDDDEECHVMSUSB-UHFFFAOYSA-N,FDDDEECHVMSUSB-UHFFFAOYSA-N,5333,C1=CC(=CC=C1N)S(=O)(=O)N,195.0204,[M+Na],1,151.8,1.252,0.0082,151.8,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Benzenesulfonamides,3,7
Sulfisomidine,C12H14N4O2S  ,515-64-0,CAS_RN:515-64-0,YZMCKZRAOLZXAZ-UHFFFAOYSA-N,YZMCKZRAOLZXAZ-UHFFFAOYSA-N,5343,CC1=CC(=NC(=N1)C)NS(=O)(=O)C2=CC=C(C=C2)N,277.0759,[M-H],-1,170,1.585,0.0093,170,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Benzenesulfonamides,3,7
Sulfisomidine,C12H14N4O2S  ,515-64-0,CAS_RN:515-64-0,YZMCKZRAOLZXAZ-UHFFFAOYSA-N,YZMCKZRAOLZXAZ-UHFFFAOYSA-N,5343,CC1=CC(=NC(=N1)C)NS(=O)(=O)C2=CC=C(C=C2)N,301.0735,[M+Na],1,179,0.948,0.0053,179,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Benzenesulfonamides,3,7
Sulfolithocholic Acid,C24H40O6S,34669-57-3,CAS_RN:34669-57-3,AXDXVEYHEODSPN-UHFFFAOYSA-N,AXDXVEYHEODSPN-UHFFFAOYSA-N,4388803,CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OS(=O)(=O)O)C)C,455.2467,[M-H],-1,211.5,0.058,3.00E-04,211.5,1,Organic compounds,Lipids and lipid-like molecules,Steroids and steroid derivatives,"Bile acids, alcohols and derivatives",3,7
Tangeritin,C20H20O7,481-53-8,CAS_RN:481-53-8,ULSUXBXHSYSGDT-UHFFFAOYSA-N,ULSUXBXHSYSGDT-UHFFFAOYSA-N,68077,COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC,373.1287,[M+H],1,186.7,0.518,0.0028,186.7,1,Organic compounds,Phenylpropanoids and polyketides,Flavonoids,O-methylated flavonoids,3,7
Tangeritin,C20H20O7,481-53-8,CAS_RN:481-53-8,ULSUXBXHSYSGDT-UHFFFAOYSA-N,ULSUXBXHSYSGDT-UHFFFAOYSA-N,68077,COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC,395.1107,[M+Na],1,206.8,0.717,0.0035,206.8,1,Organic compounds,Phenylpropanoids and polyketides,Flavonoids,O-methylated flavonoids,3,7
Taurine,C2H7NO3S,107-35-7,CAS_RN:107-35-7,XOAAWQZATWQOTB-UHFFFAOYSA-N,XOAAWQZATWQOTB-UHFFFAOYSA-N,1123,C(CS(=O)(=O)O)N,124.0085,[M-H],-1,118.5,0.374,0.0032,118.5,1,Organic compounds,Organic acids and derivatives,Organic sulfonic acids and derivatives,Organosulfonic acids and derivatives,4,8
Taurine,C2H7NO3S,107-35-7,CAS_RN:107-35-7,XOAAWQZATWQOTB-UHFFFAOYSA-N,XOAAWQZATWQOTB-UHFFFAOYSA-N,1123,C(CS(=O)(=O)O)N,126.0219,[M+H],1,127.9,0.818,0.0064,127.9,1,Organic compounds,Organic acids and derivatives,Organic sulfonic acids and derivatives,Organosulfonic acids and derivatives,4,8
Taurine,C2H7NO3S,107-35-7,CAS_RN:107-35-7,XOAAWQZATWQOTB-UHFFFAOYSA-N,XOAAWQZATWQOTB-UHFFFAOYSA-N,1123,C(CS(=O)(=O)O)N,126.0219,[M+H],1,134.3,0.585,0.0044,134.3,2,Organic compounds,Organic acids and derivatives,Organic sulfonic acids and derivatives,Organosulfonic acids and derivatives,4,8
Terbutryn,C10H19N5S,886-50-0,CAS_RN:886-50-0,IROINLKCQGIITA-UHFFFAOYSA-N,IROINLKCQGIITA-UHFFFAOYSA-N,13450,CCNC1=NC(=NC(=N1)SC)NC(C)(C)C,242.1439,[M+H],1,160.2,1.02,0.0064,160.2,1,Organic compounds,Organoheterocyclic compounds,Triazines,NA,3,7
Terfenadine,C32H41NO2,50679-08-8,CAS_RN:50679-08-8,GUGOEEXESWIERI-UHFFFAOYSA-N,GUGOEEXESWIERI-UHFFFAOYSA-N,5405,CC(C)(C)C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O,472.3215,[M+H],1,226.3,0.06,3.00E-04,226.3,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Diphenylmethanes,3,1
Tetracycline,C22H24N2O8,60-54-8,CAS_RN:60-54-8,NWXMGUDVXFXRIG-WESIUVDSSA-N,NWXMGUDVXFXRIG-WESIUVDSSA-N,54675776,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,443.1454,[M-H],-1,200.2,0.058,3.00E-04,200.2,1,Organic compounds,Phenylpropanoids and polyketides,Tetracyclines,NA,3,7
Tetradecylammonium,C40H84N,14937-42-9,CAS_RN:14937-42-9,AHNISXOXSNAHBZ-UHFFFAOYSA-M,LKVHMIDEEJWEAI-UHFFFAOYSA-N,28337,CCCCCCCCCC[N+](CCCCCCCCCC)(CCCCCCCCCC)CCCCCCCCCC,578.6603,[M*],1,290.5,0.224,8.00E-04,290.5,1,Organic compounds,Organic nitrogen compounds,Organonitrogen compounds,Quaternary ammonium salts,6,"1, 2"
Tetradodecylammonium,C48H100N,14866-34-3,CAS_RN:14866-34-3,SMEFTBPJZGVAPK-UHFFFAOYSA-M,UOBBAWATEUXIQF-UHFFFAOYSA-N,3014872,CCCCCCCCCCCC[N+](CCCCCCCCCCCC)(CCCCCCCCCCCC)CCCCCCCCCCCC,690.7855,[M*],1,316.9,0.366,0.0012,316.9,1,Organic compounds,Organic nitrogen compounds,Organonitrogen compounds,Quaternary ammonium salts,6,"1, 2"
Tetraheptylammonium,C28H60N,4368-51-8,CAS_RN:4368-51-8,YQIVQBMEBZGFBY-UHFFFAOYSA-M,YFZDLRVCXDBOPH-UHFFFAOYSA-N,77072,CCCCCCC[N+](CCCCCCC)(CCCCCCC)CCCCCCC,410.4726,[M*],1,233.9,1.357,0.0058,233.9,1,Organic compounds,Organic nitrogen compounds,Organonitrogen compounds,Quaternary ammonium salts,6,"1, 2"
Tetrahexadecylammonium,C64H132N,139653-55-7,CAS_RN:139653-55-7,RBIRNUUGKIFHKK-UHFFFAOYSA-M,BEUGLNAPLFMOJS-UHFFFAOYSA-N,4195268,CCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC,915.0359,[M*],1,353.8,0.258,7.00E-04,353.8,1,Organic compounds,Organic nitrogen compounds,Organonitrogen compounds,Quaternary ammonium salts,5,1
Tetraoctadecylammonium,C72H148N,63462-99-7,CAS_RN:63462-99-7,BUXYZRAZWWVKDS-UHFFFAOYSA-M,KNANANSBRPCBAH-UHFFFAOYSA-N,3017420,CCCCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC,1027.1611,[M*],1,372.9,0.484,0.0013,372.9,1,Organic compounds,Organic nitrogen compounds,Organonitrogen compounds,Quaternary ammonium salts,6,"1, 2"
Tetraoctylammonium,C32H68N,14866-33-2,CAS_RN:14866-33-2,QBVXKDJEZKEASM-UHFFFAOYSA-M,CHYBTAZWINMGHA-UHFFFAOYSA-N,2734118,CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC,466.5351,[M*],1,254.8,0.194,8.00E-04,254.8,1,Organic compounds,Organic nitrogen compounds,Organonitrogen compounds,Quaternary ammonium salts,6,"1, 2"
Theobromine,C7H8N4O2,83-67-0,CAS_RN:83-67-0,YAPQBXQYLJRXSA-UHFFFAOYSA-N,YAPQBXQYLJRXSA-UHFFFAOYSA-N,5429,CN1C=NC2=C1C(=O)NC(=O)N2C,181.0721,[M+H],1,131.1,0.171,0.0013,131.1,1,Organic compounds,Organoheterocyclic compounds,Imidazopyrimidines,Purines and purine derivatives,4,8
Theobromine,C7H8N4O2,83-67-0,CAS_RN:83-67-0,YAPQBXQYLJRXSA-UHFFFAOYSA-N,YAPQBXQYLJRXSA-UHFFFAOYSA-N,5429,CN1C=NC2=C1C(=O)NC(=O)N2C,181.0721,[M+H],1,137.1,0.419,0.0031,137.1,2,Organic compounds,Organoheterocyclic compounds,Imidazopyrimidines,Purines and purine derivatives,4,8
Theophylline,C7H8N4O2,58-55-9,CAS_RN:58-55-9,ZFXYFBGIUFBOJW-UHFFFAOYSA-N,ZFXYFBGIUFBOJW-UHFFFAOYSA-N,2153,CN1C2=C(C(=O)N(C1=O)C)NC=N2,179.0576,[M-H],-1,133.6,1.673,0.0125,133.6,1,Organic compounds,Organoheterocyclic compounds,Imidazopyrimidines,Purines and purine derivatives,7,"7, 8"
Theophylline,C7H8N4O2,58-55-9,CAS_RN:58-55-9,ZFXYFBGIUFBOJW-UHFFFAOYSA-N,ZFXYFBGIUFBOJW-UHFFFAOYSA-N,2153,CN1C2=C(C(=O)N(C1=O)C)NC=N2,181.0709,[M+H],1,140.9,2.609,0.0185,140.9,1,Organic compounds,Organoheterocyclic compounds,Imidazopyrimidines,Purines and purine derivatives,4,"7, 8"
Theophylline,C7H8N4O2,58-55-9,CAS_RN:58-55-9,ZFXYFBGIUFBOJW-UHFFFAOYSA-N,ZFXYFBGIUFBOJW-UHFFFAOYSA-N,2153,CN1C2=C(C(=O)N(C1=O)C)NC=N2,203.053,[M+Na],1,147.7,0.98,0.0066,147.7,1,Organic compounds,Organoheterocyclic compounds,Imidazopyrimidines,Purines and purine derivatives,7,"7, 8"
Thiabendazole,C10H7N3S,148-79-8,CAS_RN:148-79-8,WJCNZQLZVWNLKY-UHFFFAOYSA-N,WJCNZQLZVWNLKY-UHFFFAOYSA-N,5430,C1=CC=C2C(=C1)NC(=N2)C3=CSC=N3,200.0282,[M-H],-1,144.1,0.654,0.0045,144.1,1,Organic compounds,Organoheterocyclic compounds,Benzimidazoles,NA,3,7
Thiabendazole,C10H7N3S,148-79-8,CAS_RN:148-79-8,WJCNZQLZVWNLKY-UHFFFAOYSA-N,WJCNZQLZVWNLKY-UHFFFAOYSA-N,5430,C1=CC=C2C(=C1)NC(=N2)C3=CSC=N3,224.0258,[M+Na],1,163.1,1.833,0.0112,163.1,1,Organic compounds,Organoheterocyclic compounds,Benzimidazoles,NA,3,7
Thiamine,C12H17N4OS,67-03-8,CAS_RN:67-03-8,JZRWCGZRTZMZEH-UHFFFAOYSA-N,JZRWCGZRTZMZEH-UHFFFAOYSA-N,1130,CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO,265.1124,[M*],1,163,0.377,0.0023,163,1,Organic compounds,Organoheterocyclic compounds,Diazines,Pyrimidines and pyrimidine derivatives,4,8
Thiamine Monophosphate,C12H17N4O4PS,273724-21-3,CAS_RN:273724-21-3,GUGWNSHJDUEHNJ-UHFFFAOYSA-N,HZSAJDVWZRBGIF-UHFFFAOYSA-O,1131,CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)O,365.0458,[M-2H+Na],-1,174,0.629,0.0036,174,1,Organic compounds,Organoheterocyclic compounds,Diazines,Pyrimidines and pyrimidine derivatives,4,8
Thiamine Monophosphate,C12H17N4O4PS,273724-21-3,CAS_RN:273724-21-3,GUGWNSHJDUEHNJ-UHFFFAOYSA-N,HZSAJDVWZRBGIF-UHFFFAOYSA-O,1131,CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)O,365.0458,[M-2H+Na],-1,179.9,0.716,0.004,179.9,2,Organic compounds,Organoheterocyclic compounds,Diazines,Pyrimidines and pyrimidine derivatives,4,8
Thiamine Monophosphate,C12H17N4O4PS,273724-21-3,CAS_RN:273724-21-3,GUGWNSHJDUEHNJ-UHFFFAOYSA-N,HZSAJDVWZRBGIF-UHFFFAOYSA-O,1131,CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)O,345.0786,[M+H],1,171.1,0.361,0.0021,171.1,1,Organic compounds,Organoheterocyclic compounds,Diazines,Pyrimidines and pyrimidine derivatives,7,"7, 8"
Thiamine Monophosphate,C12H17N4O4PS,273724-21-3,CAS_RN:273724-21-3,GUGWNSHJDUEHNJ-UHFFFAOYSA-N,HZSAJDVWZRBGIF-UHFFFAOYSA-O,1131,CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)O,367.0581,[M+Na],1,177.4,0.926,0.0052,177.4,1,Organic compounds,Organoheterocyclic compounds,Diazines,Pyrimidines and pyrimidine derivatives,4,8
Thiamine Pyrophosphate,C12H18N4O7P2S,154-87-0,CAS_RN:154-87-0,AYEKOFBPNLCAJY-UHFFFAOYSA-O,AYEKOFBPNLCAJY-UHFFFAOYSA-O,1132,CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)O,423.0306,[M-H],-1,178.1,0.387,0.0022,178.1,1,Organic compounds,Organoheterocyclic compounds,Diazines,Pyrimidines and pyrimidine derivatives,4,8
Thiamine Pyrophosphate,C12H18N4O7P2S,154-87-0,CAS_RN:154-87-0,AYEKOFBPNLCAJY-UHFFFAOYSA-O,AYEKOFBPNLCAJY-UHFFFAOYSA-O,1132,CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)O,425.0434,[M+H],1,182,0.432,0.0024,182,1,Organic compounds,Organoheterocyclic compounds,Diazines,Pyrimidines and pyrimidine derivatives,4,8
Thiamine Pyrophosphate,C12H18N4O7P2S,154-87-0,CAS_RN:154-87-0,AYEKOFBPNLCAJY-UHFFFAOYSA-O,AYEKOFBPNLCAJY-UHFFFAOYSA-O,1132,CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)O,447.0265,[M+Na],1,187,0.337,0.0018,187,1,Organic compounds,Organoheterocyclic compounds,Diazines,Pyrimidines and pyrimidine derivatives,4,8
Thiopurine-(S)-methylether,C6H6N4S,50-66-8,CAS_RN:50-66-8,UIJIQXGRFSPYQW-UHFFFAOYSA-N,UIJIQXGRFSPYQW-UHFFFAOYSA-N,5778,CSC1=NC=NC2=C1NC=N2,165.0255,[M-H],-1,128,0.569,0.0044,128,1,Organic compounds,Organoheterocyclic compounds,Imidazopyrimidines,Purines and purine derivatives,4,8
Thiopurine-(S)-methylether,C6H6N4S,50-66-8,CAS_RN:50-66-8,UIJIQXGRFSPYQW-UHFFFAOYSA-N,UIJIQXGRFSPYQW-UHFFFAOYSA-N,5778,CSC1=NC=NC2=C1NC=N2,167.0387,[M+H],1,130,0.519,0.004,130,1,Organic compounds,Organoheterocyclic compounds,Imidazopyrimidines,Purines and purine derivatives,4,8
Thiopurine-(S)-methylether,C6H6N4S,50-66-8,CAS_RN:50-66-8,UIJIQXGRFSPYQW-UHFFFAOYSA-N,UIJIQXGRFSPYQW-UHFFFAOYSA-N,5778,CSC1=NC=NC2=C1NC=N2,189.0201,[M+Na],1,145.7,1.034,0.0071,145.7,1,Organic compounds,Organoheterocyclic compounds,Imidazopyrimidines,Purines and purine derivatives,4,8
Thromboxane B2,C20H34O6,54397-85-2,CAS_RN:54397-85-2,XNRNNGPBEPRNAR-VTCRGFIFSA-N,XNRNNGPBEPRNAR-VTCRGFIFSA-N,5280890,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,369.2277,[M-H],-1,193.8,0.1,5.00E-04,193.8,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Eicosanoids,3,7
Thromboxane B2,C20H34O6,54397-85-2,CAS_RN:54397-85-2,XNRNNGPBEPRNAR-VTCRGFIFSA-N,XNRNNGPBEPRNAR-VTCRGFIFSA-N,5280890,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,393.2253,[M+Na],1,200.8,0.557,0.0028,200.8,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Eicosanoids,3,7
Thromboxane B3,C20H32O6,71953-80-5,CAS_RN:71953-80-5,OYPPJMLKAYYWHH-OHVJZDGFSA-N,OYPPJMLKAYYWHH-OHVJZDGFSA-N,6438711,CC/C=C/CC(/C=C/C1C(C(CC(O1)O)O)C/C=C/CCCC(=O)O)O,367.2121,[M-H],-1,190.5,0.152,8.00E-04,190.5,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Eicosanoids,3,7
Thromboxane B3,C20H32O6,71953-80-5,CAS_RN:71953-80-5,OYPPJMLKAYYWHH-OHVJZDGFSA-N,OYPPJMLKAYYWHH-OHVJZDGFSA-N,6438711,CC/C=C/CC(/C=C/C1C(C(CC(O1)O)O)C/C=C/CCCC(=O)O)O,391.2096,[M+Na],1,196.1,0.417,0.0021,196.1,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Eicosanoids,3,7
Thujone,C10H16O,546-80-5,CAS_RN:546-80-5,USMNOWBWPHYOEA-MRTMQBJTSA-N,USMNOWBWPHYOEA-MRTMQBJTSA-N,261491,C[C@@H]1[C@H]2C[C@]2(CC1=O)C(C)C,153.1279,[M+H],1,140.9,0.459,0.0033,140.9,1,Organic compounds,Lipids and lipid-like molecules,Prenol lipids,Monoterpenoids,3,7
Thymidine,C10H14N2O5,50-89-5,CAS_RN:50-89-5,IQFYYKKMVGJFEH-XLPZGREQSA-N,IQFYYKKMVGJFEH-XLPZGREQSA-N,5789,CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O,241.0851,[M-H],-1,154.2,0.129,8.00E-04,154.2,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleosides,Pyrimidine 2'-deoxyribonucleosides,4,"7, 8"
Thymidine,C10H14N2O5,50-89-5,CAS_RN:50-89-5,IQFYYKKMVGJFEH-XLPZGREQSA-N,IQFYYKKMVGJFEH-XLPZGREQSA-N,5789,CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O,265.0796,[M+Na],1,161.2,0.804,0.005,161.2,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleosides,Pyrimidine 2'-deoxyribonucleosides,4,"7, 8"
Thymidine Monophosphate,C10H15N2O8P,365-07-1,CAS_RN:365-07-1,GYOZYWVXFNDGLU-XLPZGREQSA-N,GYOZYWVXFNDGLU-XLPZGREQSA-N,9700,CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O,343.0309,[M-2H+Na],-1,167.7,0.306,0.0018,167.7,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine deoxyribonucleotides,8,8
Thymidine Monophosphate,C10H15N2O8P,365-07-1,CAS_RN:365-07-1,GYOZYWVXFNDGLU-XLPZGREQSA-N,GYOZYWVXFNDGLU-XLPZGREQSA-N,9700,CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O,321.0488,[M-H],-1,163.1,0.185,0.0011,163.1,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine deoxyribonucleotides,8,8
Thymidine Monophosphate,C10H15N2O8P,365-07-1,CAS_RN:365-07-1,GYOZYWVXFNDGLU-XLPZGREQSA-N,GYOZYWVXFNDGLU-XLPZGREQSA-N,9700,CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O,345.0467,[M+Na],1,173.5,0.16,9.00E-04,173.5,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine deoxyribonucleotides,8,8
Thymidine-5'-monophosphate,C10H15N2O8P,33430-62-5,CAS_RN:33430-62-5,AGSQMPPRYZYDFV-ZJWYQBPBSA-L,GYOZYWVXFNDGLU-XLPZGREQSA-N,9700,CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O,343.0309,[M-2H+Na],-1,167.7,0.306,0.0018,167.7,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine deoxyribonucleotides,8,8
Thymidine-5'-monophosphate,C10H15N2O8P,33430-62-5,CAS_RN:33430-62-5,AGSQMPPRYZYDFV-ZJWYQBPBSA-L,GYOZYWVXFNDGLU-XLPZGREQSA-N,9700,CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O,343.0318,[M-2H+Na],-1,176.2,0.126,7.00E-04,176.2,2,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine deoxyribonucleotides,4,8
Thymidine-5'-monophosphate,C10H15N2O8P,33430-62-5,CAS_RN:33430-62-5,AGSQMPPRYZYDFV-ZJWYQBPBSA-L,GYOZYWVXFNDGLU-XLPZGREQSA-N,9700,CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O,321.0488,[M-H],-1,163.8,1.252,0.0076,163.8,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine deoxyribonucleotides,11,"7, 8"
Thymidine-5'-monophosphate,C10H15N2O8P,33430-62-5,CAS_RN:33430-62-5,AGSQMPPRYZYDFV-ZJWYQBPBSA-L,GYOZYWVXFNDGLU-XLPZGREQSA-N,9700,CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O,323.0644,[M+H],1,162.8,0.425,0.0026,162.8,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine deoxyribonucleotides,3,7
Thymidine-5'-monophosphate,C10H15N2O8P,33430-62-5,CAS_RN:33430-62-5,AGSQMPPRYZYDFV-ZJWYQBPBSA-L,GYOZYWVXFNDGLU-XLPZGREQSA-N,9700,CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O,345.0467,[M+Na],1,173.5,0.16,9.00E-04,173.5,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine deoxyribonucleotides,8,8
Thymidine-5'-triphosphate,C10H17N2O14P3,18423-43-3,CAS_RN:18423-43-3,DDAPSNKEOHDLKB-UHFFFAOYSA-N,DDAPSNKEOHDLKB-UHFFFAOYSA-N,20571,C1=CC=C2C(=C1)C=CC(=C2C3=C(C=CC4=CC=CC=C43)N)N,504.949,[M+Na],1,206.1,0.751,0.0036,206.1,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine deoxyribonucleotides,3,7
Thymine,C5H6N2O2,65-71-4,CAS_RN:65-71-4,RWQNBRDOKXIBIV-UHFFFAOYSA-N,RWQNBRDOKXIBIV-UHFFFAOYSA-N,1135,CC1=CNC(=O)NC1=O,125.0365,[M-H],-1,119.5,0.995,0.0083,119.5,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,4,8
Thymine,C5H6N2O2,65-71-4,CAS_RN:65-71-4,RWQNBRDOKXIBIV-UHFFFAOYSA-N,RWQNBRDOKXIBIV-UHFFFAOYSA-N,1135,CC1=CNC(=O)NC1=O,127.0502,[M+H],1,122.1,0.058,5.00E-04,122.1,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,4,8
Thyrotropin Releasing Hormone,C16H22N6O4,24305-27-9,CAS_RN:24305-27-9,XNSAINXGIQZQOO-SRVKXCTJSA-N,XNSAINXGIQZQOO-SRVKXCTJSA-N,638678,C1C[C@H](N(C1)C(=O)[C@H](CC2=CN=CN2)NC(=O)[C@@H]3CCC(=O)N3)C(=O)N,383.1443,[M-2H+Na],-1,183.2,0.15,8.00E-04,183.2,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
Thyrotropin Releasing Hormone,C16H22N6O4,24305-27-9,CAS_RN:24305-27-9,XNSAINXGIQZQOO-SRVKXCTJSA-N,XNSAINXGIQZQOO-SRVKXCTJSA-N,638678,C1C[C@H](N(C1)C(=O)[C@H](CC2=CN=CN2)NC(=O)[C@@H]3CCC(=O)N3)C(=O)N,361.1633,[M-H],-1,185.9,0.986,0.0053,185.9,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,"7, 8"
Thyrotropin Releasing Hormone,C16H22N6O4,24305-27-9,CAS_RN:24305-27-9,XNSAINXGIQZQOO-SRVKXCTJSA-N,XNSAINXGIQZQOO-SRVKXCTJSA-N,638678,C1C[C@H](N(C1)C(=O)[C@H](CC2=CN=CN2)NC(=O)[C@@H]3CCC(=O)N3)C(=O)N,363.1751,[M+H],1,179.7,0.528,0.0029,179.7,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,"7, 8"
Thyrotropin Releasing Hormone,C16H22N6O4,24305-27-9,CAS_RN:24305-27-9,XNSAINXGIQZQOO-SRVKXCTJSA-N,XNSAINXGIQZQOO-SRVKXCTJSA-N,638678,C1C[C@H](N(C1)C(=O)[C@H](CC2=CN=CN2)NC(=O)[C@@H]3CCC(=O)N3)C(=O)N,385.1569,[M+Na],1,183,0.449,0.0025,183,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",3,"7, 8"
Thyroxine,C15H11I4NO4,51-48-9,CAS_RN:51-48-9,XUIIKFGFIJCVMT-LBPRGKRZSA-N,XUIIKFGFIJCVMT-LBPRGKRZSA-N,5819,C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)C[C@@H](C(=O)O)N,797.6611,[M-2H+Na],-1,208.3,0.48,0.0023,208.3,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
Thyroxine,C15H11I4NO4,51-48-9,CAS_RN:51-48-9,XUIIKFGFIJCVMT-LBPRGKRZSA-N,XUIIKFGFIJCVMT-LBPRGKRZSA-N,5819,C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)C[C@@H](C(=O)O)N,775.6796,[M-H],-1,208,0.412,0.002,208,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
Thyroxine,C15H11I4NO4,51-48-9,CAS_RN:51-48-9,XUIIKFGFIJCVMT-LBPRGKRZSA-N,XUIIKFGFIJCVMT-LBPRGKRZSA-N,5819,C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)C[C@@H](C(=O)O)N,777.6917,[M+H],1,216.6,0.457,0.0021,216.6,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",4,8
Tiglyl Glycine,C7H11NO3,35842-45-6,CAS_RN:35842-45-6,WRUSVQOKJIDBLP-HWKANZROSA-N,WRUSVQOKJIDBLP-HWKANZROSA-N,6441567,C/C=C(\C)/C(=O)NCC(=O)O,156.0661,[M-H],-1,142.4,0.252,0.0018,142.4,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",3,7
Tiglyl Glycine,C7H11NO3,35842-45-6,CAS_RN:35842-45-6,WRUSVQOKJIDBLP-HWKANZROSA-N,WRUSVQOKJIDBLP-HWKANZROSA-N,6441567,C/C=C(\C)/C(=O)NCC(=O)O,180.0637,[M+Na],1,145.8,0.493,0.0034,145.8,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",3,7
trans-4-Hydroxy-L-proline,C5H9NO3,51-35-4,CAS_RN:51-35-4,PMMYEEVYMWASQN-DMTCNVIQSA-N,PMMYEEVYMWASQN-DMTCNVIQSA-N,5810,C1[C@H](CN[C@@H]1C(=O)O)O,130.0505,[M-H],-1,126.7,0.966,0.0076,126.7,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",8,8
trans-4-Hydroxy-L-proline,C5H9NO3,51-35-4,CAS_RN:51-35-4,PMMYEEVYMWASQN-DMTCNVIQSA-N,PMMYEEVYMWASQN-DMTCNVIQSA-N,5810,C1[C@H](CN[C@@H]1C(=O)O)O,132.064,[M+H],1,127.9,0.552,0.0043,127.9,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",11,"7, 8"
trans-4-Hydroxy-L-proline,C5H9NO3,51-35-4,CAS_RN:51-35-4,PMMYEEVYMWASQN-DMTCNVIQSA-N,PMMYEEVYMWASQN-DMTCNVIQSA-N,5810,C1[C@H](CN[C@@H]1C(=O)O)O,154.0466,[M+Na],1,139.4,0.424,0.003,139.4,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",8,8
trans-Aconitic Acid,C6H6O6,4023-65-8,CAS_RN:4023-65-8,GTZCVFVGUGFEME-HNQUOIGGSA-N,GTZCVFVGUGFEME-HNQUOIGGSA-N,444212,C(/C(=C\C(=O)O)/C(=O)O)C(=O)O,173.0086,[M-H],-1,131.4,0.209,0.0016,131.4,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,Tricarboxylic acids and derivatives,3,7
trans-Aconitic Acid,C6H6O6,4023-65-8,CAS_RN:4023-65-8,GTZCVFVGUGFEME-HNQUOIGGSA-N,GTZCVFVGUGFEME-HNQUOIGGSA-N,444212,C(/C(=C\C(=O)O)/C(=O)O)C(=O)O,175.0243,[M+H],1,152,0.58,0.0038,152,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,Tricarboxylic acids and derivatives,3,7
trans-Aconitic Acid,C6H6O6,4023-65-8,CAS_RN:4023-65-8,GTZCVFVGUGFEME-HNQUOIGGSA-N,GTZCVFVGUGFEME-HNQUOIGGSA-N,444212,C(/C(=C\C(=O)O)/C(=O)O)C(=O)O,197.0062,[M+Na],1,148.2,0.697,0.0047,148.2,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,Tricarboxylic acids and derivatives,3,7
trans-Cinnamaldehyde,C9H8O,104-55-2,CAS_RN:104-55-2,KJPRLNWUNMBNBZ-QPJJXVBHSA-N,KJPRLNWUNMBNBZ-QPJJXVBHSA-N,637511,C1=CC=C(C=C1)/C=C/C=O,133.0653,[M+H],1,121.5,0.28,0.0023,121.5,1,Organic compounds,Phenylpropanoids and polyketides,Cinnamaldehydes,NA,4,8
Trehalose-6-phosphate Dipotassium Salt,C12H23O14P,136632-28-5,CAS_RN:136632-28-5,YKCUKYNZTFYPHM-UHFFFAOYSA-L,LABSPYBHMPDTEL-UHFFFAOYSA-N,1144,C(C1C(C(C(C(O1)OC2C(C(C(C(O2)COP(=O)(O)O)O)O)O)O)O)O)O,421.0747,[M-H],-1,180.9,0.153,8.00E-04,180.9,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,3,7
Trehalose-6-phosphate Dipotassium Salt,C12H23O14P,136632-28-5,CAS_RN:136632-28-5,YKCUKYNZTFYPHM-UHFFFAOYSA-L,LABSPYBHMPDTEL-UHFFFAOYSA-N,1144,C(C1C(C(C(C(O1)OC2C(C(C(C(O2)COP(=O)(O)O)O)O)O)O)O)O)O,445.0723,[M+Na],1,191.2,0.468,0.0024,191.2,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,3,7
Tributylammonium,C12H28N,5975-18-8,CAS_RN:5975-18-8,SWFDTFBWXCNRGN-UHFFFAOYSA-N,IMFACGCPASFAPR-UHFFFAOYSA-O,3724478,CCCC[NH+](CCCC)CCCC,187.23,[M+H],1,150.4,0.474,0.0032,150.4,1,Organic compounds,Organic nitrogen compounds,Organonitrogen compounds,Amines,3,7
Tricosanoate,C23H46O2,2433-96-7,CAS_RN:2433-96-7,XEZVDURJDFGERA-UHFFFAOYSA-N,XEZVDURJDFGERA-UHFFFAOYSA-N,17085,CCCCCCCCCCCCCCCCCCCCCCC(=O)O,353.3407,[M-H],-1,196.7,0.286,0.0015,196.7,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,4,8
Tricosanoate,C23H46O2,2433-96-7,CAS_RN:2433-96-7,XEZVDURJDFGERA-UHFFFAOYSA-N,XEZVDURJDFGERA-UHFFFAOYSA-N,17085,CCCCCCCCCCCCCCCCCCCCCCC(=O)O,377.3368,[M+Na],1,205.4,1.292,0.0063,205.4,1,Organic compounds,Lipids and lipid-like molecules,Fatty acyls,Fatty acids and conjugates,4,8
Trifluoroacetic Acid,CF3COOH,3336-58-1,CAS_RN:3336-58-1,FIDKCDNWQRYSNL-UHFFFAOYSA-M,DTQVDTLACAAQTR-UHFFFAOYSA-N,6422,C(=O)(C(F)(F)F)O,112.985,[M-H],-1,108.4,0.203,0.0019,108.4,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,Alpha-halocarboxylic acids and derivatives,9,6
Trigonelline,C7H7NO2,6138-41-6,CAS_RN:6138-41-6,TZSYLWAXZMNUJB-UHFFFAOYSA-N,WWNNZCOKKKDOPX-UHFFFAOYSA-O,5571,C[N+]1=CC=CC(=C1)C(=O)O,138.0554,[M+H],1,124.1,0.189,0.0015,124.1,1,Organic compounds,Alkaloids and derivatives,NA,NA,4,8
Trigonelline,C7H7NO2,6138-41-6,CAS_RN:6138-41-6,TZSYLWAXZMNUJB-UHFFFAOYSA-N,WWNNZCOKKKDOPX-UHFFFAOYSA-O,5571,C[N+]1=CC=CC(=C1)C(=O)O,160.0368,[M+Na],1,135.9,0.05,4.00E-04,135.9,1,Organic compounds,Alkaloids and derivatives,NA,NA,4,8
Triphenylene,C18H12,217-59-4,CAS_RN:217-59-4,SLGBZMMZGDRARJ-UHFFFAOYSA-N,SLGBZMMZGDRARJ-UHFFFAOYSA-N,9170,C1=CC=C2C(=C1)C3=CC=CC=C3C4=CC=CC=C24,228.0939,[M*],1,143.6,0.949,0.0066,143.6,1,Organic compounds,Benzenoids,Phenanthrenes and derivatives,NA,4,"1, 7"
Triphenylene,C18H12,217-59-4,CAS_RN:217-59-4,SLGBZMMZGDRARJ-UHFFFAOYSA-N,SLGBZMMZGDRARJ-UHFFFAOYSA-N,9170,C1=CC=C2C(=C1)C3=CC=CC=C3C4=CC=CC=C24,229.1017,[M+H],1,147.5,0.973,0.0066,147.5,1,Organic compounds,Benzenoids,Phenanthrenes and derivatives,NA,5,1
Tris(2-carboxyethyl)phosphine Hydrochloride,C9H17O6P,51805-45-9,CAS_RN:51805-45-9,PBVAJRFEEOIAGW-UHFFFAOYSA-N,PZBFGYYEXUXCOF-UHFFFAOYSA-N,119411,C(CP(CCC(=O)O)CCC(=O)O)C(=O)O,251.0684,[M-H],-1,149.1,0.322,0.0022,149.1,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,Tricarboxylic acids and derivatives,3,7
Tryptamine,C10H12N2,61-54-1,CAS_RN:61-54-1,APJYDQYYACXCRM-UHFFFAOYSA-N,APJYDQYYACXCRM-UHFFFAOYSA-N,1150,C1=CC=C2C(=C1)C(=CN2)CCN,161.1079,[M+H],1,127.6,0.296,0.0023,127.6,1,Organic compounds,Organoheterocyclic compounds,Indoles and derivatives,Tryptamines and derivatives,3,7
Tyramine,C8H11NO,51-67-2,CAS_RN:51-67-2,DZGWFCGJZKJUFP-UHFFFAOYSA-N,DZGWFCGJZKJUFP-UHFFFAOYSA-N,5610,C1=CC(=CC=C1CCN)O,138.0919,[M+H],1,122.6,0.345,0.0028,122.6,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Phenethylamines,3,7
Tyramine,C8H11NO,51-67-2,CAS_RN:51-67-2,DZGWFCGJZKJUFP-UHFFFAOYSA-N,DZGWFCGJZKJUFP-UHFFFAOYSA-N,5610,C1=CC(=CC=C1CCN)O,160.0738,[M+Na],1,138.4,1.05,0.0076,138.4,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Phenethylamines,3,7
Tyrosol,C8H10O2,501-94-0,CAS_RN:501-94-0,YCCILVSKPBXVIP-UHFFFAOYSA-N,YCCILVSKPBXVIP-UHFFFAOYSA-N,10393,C1=CC(=CC=C1CCO)O,137.0603,[M-H],-1,138.2,0.116,8.00E-04,138.2,1,Organic compounds,Benzenoids,Phenols,Tyrosols and derivatives,3,7
Umbelliferone,C9H6O3,93-35-6,CAS_RN:93-35-6,ORHBXUUXSCNDEV-UHFFFAOYSA-N,ORHBXUUXSCNDEV-UHFFFAOYSA-N,5281426,C1=CC(=CC2=C1C=CC(=O)O2)O,161.0239,[M-H],-1,130.1,0.153,0.0012,130.1,1,Organic compounds,Phenylpropanoids and polyketides,Coumarins and derivatives,Hydroxycoumarins,3,7
Umbelliferone,C9H6O3,93-35-6,CAS_RN:93-35-6,ORHBXUUXSCNDEV-UHFFFAOYSA-N,ORHBXUUXSCNDEV-UHFFFAOYSA-N,5281426,C1=CC(=CC2=C1C=CC(=O)O2)O,185.0215,[M+Na],1,153.5,0.381,0.0025,153.5,1,Organic compounds,Phenylpropanoids and polyketides,Coumarins and derivatives,Hydroxycoumarins,3,7
Uracil,C4H4N2O2,66-22-8,CAS_RN:66-22-8,ISAKRJDGNUQOIC-UHFFFAOYSA-N,ISAKRJDGNUQOIC-UHFFFAOYSA-N,1174,C1=CNC(=O)NC1=O,111.0201,[M-H],-1,113.5,1.109,0.0098,113.5,1,Organic compounds,Organoheterocyclic compounds,Diazines,Pyrimidines and pyrimidine derivatives,4,8
Uracil,C4H4N2O2,66-22-8,CAS_RN:66-22-8,ISAKRJDGNUQOIC-UHFFFAOYSA-N,ISAKRJDGNUQOIC-UHFFFAOYSA-N,1174,C1=CNC(=O)NC1=O,113.0351,[M+H],1,126.2,0.531,0.0042,126.2,1,Organic compounds,Organoheterocyclic compounds,Diazines,Pyrimidines and pyrimidine derivatives,3,7
Uracil-5-carboxylate,C5H4N2O4,23945-44-0,CAS_RN:23945-44-0,ZXYAAVBXHKCJJB-UHFFFAOYSA-N,ZXYAAVBXHKCJJB-UHFFFAOYSA-N,90301,C1=C(C(=O)NC(=O)N1)C(=O)O,155.0103,[M-H],-1,119.3,0.762,0.0064,119.3,1,Organic compounds,Organoheterocyclic compounds,Diazines,Pyrimidines and pyrimidine derivatives,4,8
Uracil-5-carboxylate,C5H4N2O4,23945-44-0,CAS_RN:23945-44-0,ZXYAAVBXHKCJJB-UHFFFAOYSA-N,ZXYAAVBXHKCJJB-UHFFFAOYSA-N,90301,C1=C(C(=O)NC(=O)N1)C(=O)O,179.0064,[M+Na],1,140.1,0.465,0.0033,140.1,1,Organic compounds,Organoheterocyclic compounds,Diazines,Pyrimidines and pyrimidine derivatives,4,8
Ureidopropionate,C4H8N2O3,462-88-4,CAS_RN:462-88-4,JSJWCHRYRHKBBW-UHFFFAOYSA-N,JSJWCHRYRHKBBW-UHFFFAOYSA-N,111,C(CNC(=O)N)C(=O)O,155.0425,[M+Na],1,132.5,0.1,8.00E-04,132.5,1,Organic compounds,Organic acids and derivatives,Organic carbonic acids and derivatives,Ureas,4,8
Uric Acid,C5H4N4O3,69-93-2,CAS_RN:69-93-2,LEHOTFFKMJEONL-UHFFFAOYSA-N,LEHOTFFKMJEONL-UHFFFAOYSA-N,1175,C12=C(NC(=O)N1)NC(=O)NC2=O,167.0205,[M-H],-1,126.2,0.69,0.0055,126.2,1,Organic compounds,Organoheterocyclic compounds,Imidazopyrimidines,Purines and purine derivatives,7,"7, 8"
Uric Acid,C5H4N4O3,69-93-2,CAS_RN:69-93-2,LEHOTFFKMJEONL-UHFFFAOYSA-N,LEHOTFFKMJEONL-UHFFFAOYSA-N,1175,C12=C(NC(=O)N1)NC(=O)NC2=O,167.0211,[M-H],-1,126.2,0.754,0.006,126.2,1,Organic compounds,Organoheterocyclic compounds,Imidazopyrimidines,Purines and purine derivatives,6,6
Uric Acid,C5H4N4O3,69-93-2,CAS_RN:69-93-2,LEHOTFFKMJEONL-UHFFFAOYSA-N,LEHOTFFKMJEONL-UHFFFAOYSA-N,1175,C12=C(NC(=O)N1)NC(=O)NC2=O,169.0362,[M+H],1,130.5,0.48,0.0037,130.5,1,Organic compounds,Organoheterocyclic compounds,Imidazopyrimidines,Purines and purine derivatives,7,"7, 8"
Uric Acid,C5H4N4O3,69-93-2,CAS_RN:69-93-2,LEHOTFFKMJEONL-UHFFFAOYSA-N,LEHOTFFKMJEONL-UHFFFAOYSA-N,1175,C12=C(NC(=O)N1)NC(=O)NC2=O,191.0181,[M+Na],1,142.6,1.291,0.0091,142.6,1,Organic compounds,Organoheterocyclic compounds,Imidazopyrimidines,Purines and purine derivatives,3,7
Uridine,C9H12N2O6,58-96-8,CAS_RN:58-96-8,DRTQHJPVMGBUCF-XVFCMESISA-N,DRTQHJPVMGBUCF-XVFCMESISA-N,6029,C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O,243.0631,[M-H],-1,152,1.59,0.0105,152,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleosides,NA,7,"7, 8"
Uridine,C9H12N2O6,58-96-8,CAS_RN:58-96-8,DRTQHJPVMGBUCF-XVFCMESISA-N,DRTQHJPVMGBUCF-XVFCMESISA-N,6029,C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O,245.0774,[M+H],1,161.1,0.911,0.0057,161.1,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleosides,NA,3,7
Uridine,C9H12N2O6,58-96-8,CAS_RN:58-96-8,DRTQHJPVMGBUCF-XVFCMESISA-N,DRTQHJPVMGBUCF-XVFCMESISA-N,6029,C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O,267.0581,[M+Na],1,162.5,2.359,0.0145,162.5,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleosides,NA,7,"7, 8"
Uridine Diphosphate Glucose,C15H24N2O17P2,133-89-1,CAS_RN:133-89-1,HSCJRCZFDFQWRP-JZMIEXBBSA-N,HSCJRCZFDFQWRP-JZMIEXBBSA-N,8629,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,587.0294,[M-2H+Na],-1,215.7,0.183,8.00E-04,215.7,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine nucleotide sugars,8,8
Uridine Diphosphate Glucose,C15H24N2O17P2,133-89-1,CAS_RN:133-89-1,HSCJRCZFDFQWRP-JZMIEXBBSA-N,HSCJRCZFDFQWRP-JZMIEXBBSA-N,8629,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,565.0496,[M-H],-1,207.3,0.314,0.0015,207.3,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine nucleotide sugars,8,8
Uridine Diphosphate Glucose,C15H24N2O17P2,133-89-1,CAS_RN:133-89-1,HSCJRCZFDFQWRP-JZMIEXBBSA-N,HSCJRCZFDFQWRP-JZMIEXBBSA-N,8629,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,605.0069,[M+K],1,216.4,0.183,8.00E-04,216.4,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine nucleotide sugars,8,8
Uridine Diphosphate Glucose,C15H24N2O17P2,133-89-1,CAS_RN:133-89-1,HSCJRCZFDFQWRP-JZMIEXBBSA-N,HSCJRCZFDFQWRP-JZMIEXBBSA-N,8629,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,589.0422,[M+Na],1,210.5,0.189,9.00E-04,210.5,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine nucleotide sugars,8,8
Uridine Diphosphate Glucuronic Acid,C15H22N2O18P2,63700-19-6,CAS_RN:63700-19-6,XXXUNWUNTOMVIG-QWGSIYABSA-K,HDYANYHVCAPMJV-LXQIFKJMSA-N,17473,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,601.0086,[M-2H+Na],-1,204.3,0.457,0.0022,204.3,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine nucleotide sugars,4,8
Uridine Diphosphate Glucuronic Acid,C15H22N2O18P2,63700-19-6,CAS_RN:63700-19-6,XXXUNWUNTOMVIG-QWGSIYABSA-K,HDYANYHVCAPMJV-LXQIFKJMSA-N,17473,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,579.0291,[M-H],-1,211.9,0.245,0.0012,211.9,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine nucleotide sugars,4,8
Uridine Diphosphate Glucuronic Acid,C15H22N2O18P2,63700-19-6,CAS_RN:63700-19-6,XXXUNWUNTOMVIG-QWGSIYABSA-K,HDYANYHVCAPMJV-LXQIFKJMSA-N,17473,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,618.9852,[M+K],1,218.4,0.359,0.0016,218.4,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine nucleotide sugars,4,8
Uridine Diphosphate Glucuronic Acid,C15H22N2O18P2,63700-19-6,CAS_RN:63700-19-6,XXXUNWUNTOMVIG-QWGSIYABSA-K,HDYANYHVCAPMJV-LXQIFKJMSA-N,17473,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,603.0207,[M+Na],1,210.9,0.15,7.00E-04,210.9,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine nucleotide sugars,4,8
Uridine Diphosphate-N-Acetylgalactosamine,C17H27N3O17P2,108320-87-2,CAS_RN:108320-87-2,HXWKMJZFIJNGES-QCVFHWOISA-L,LFTYTUAZOPRMMI-CBKXPRBGSA-N,439185,CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H](C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O,628.0567,[M-2H+Na],-1,228.4,0.383,0.0017,228.4,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine nucleotide sugars,4,8
Uridine Diphosphate-N-Acetylgalactosamine,C17H27N3O17P2,108320-87-2,CAS_RN:108320-87-2,HXWKMJZFIJNGES-QCVFHWOISA-L,LFTYTUAZOPRMMI-CBKXPRBGSA-N,439185,CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H](C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O,606.0748,[M-H],-1,223.9,0.236,0.0011,223.9,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine nucleotide sugars,4,8
Uridine Diphosphate-N-Acetylgalactosamine,C17H27N3O17P2,108320-87-2,CAS_RN:108320-87-2,HXWKMJZFIJNGES-QCVFHWOISA-L,LFTYTUAZOPRMMI-CBKXPRBGSA-N,439185,CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H](C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O,608.0861,[M+H],1,216.2,0.05,2.00E-04,216.2,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine nucleotide sugars,4,8
Uridine Diphosphate-N-Acetylgalactosamine,C17H27N3O17P2,108320-87-2,CAS_RN:108320-87-2,HXWKMJZFIJNGES-QCVFHWOISA-L,LFTYTUAZOPRMMI-CBKXPRBGSA-N,439185,CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H](C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O,646.0325,[M+K],1,227.2,0.216,0.001,227.2,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine nucleotide sugars,4,8
Uridine Diphosphate-N-Acetylgalactosamine,C17H27N3O17P2,108320-87-2,CAS_RN:108320-87-2,HXWKMJZFIJNGES-QCVFHWOISA-L,LFTYTUAZOPRMMI-CBKXPRBGSA-N,439185,CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H](C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O,630.0673,[M+Na],1,218.2,0.222,0.001,218.2,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine nucleotide sugars,4,8
Uridine Diphosphate-N-Acetylglucosamine,C17H27N3O17P2,91183-98-1,CAS_RN:91183-98-1,HXWKMJZFIJNGES-YZVFIFBQSA-L,LFTYTUAZOPRMMI-CFRASDGPSA-N,445675,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,628.0566,[M-2H+Na],-1,227.9,0.271,0.0012,227.9,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine nucleotide sugars,4,8
Uridine Diphosphate-N-Acetylglucosamine,C17H27N3O17P2,91183-98-1,CAS_RN:91183-98-1,HXWKMJZFIJNGES-YZVFIFBQSA-L,LFTYTUAZOPRMMI-CFRASDGPSA-N,445675,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,606.074,[M-H],-1,223.9,0.37,0.0017,223.9,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine nucleotide sugars,4,8
Uridine Diphosphate-N-Acetylglucosamine,C17H27N3O17P2,91183-98-1,CAS_RN:91183-98-1,HXWKMJZFIJNGES-YZVFIFBQSA-L,LFTYTUAZOPRMMI-CFRASDGPSA-N,445675,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,608.0864,[M+H],1,210.4,0.395,0.0019,210.4,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine nucleotide sugars,4,8
Uridine Diphosphate-N-Acetylglucosamine,C17H27N3O17P2,91183-98-1,CAS_RN:91183-98-1,HXWKMJZFIJNGES-YZVFIFBQSA-L,LFTYTUAZOPRMMI-CFRASDGPSA-N,445675,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,630.0679,[M+Na],1,217.9,0.519,0.0024,217.9,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine nucleotide sugars,4,8
Uridine Diphosphogalactose,C15H24N2O17P2,137868-52-1,CAS_RN:137868-52-1,PKJQEQVCYGYYMM-IYKCBEKVSA-L,HSCJRCZFDFQWRP-CJVDFHDFSA-N,56845790,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,587.0295,[M-2H+Na],-1,215.7,0.183,8.00E-04,215.7,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine nucleotide sugars,8,8
Uridine Diphosphogalactose,C15H24N2O17P2,137868-52-1,CAS_RN:137868-52-1,PKJQEQVCYGYYMM-IYKCBEKVSA-L,HSCJRCZFDFQWRP-CJVDFHDFSA-N,56845790,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,565.0467,[M-H],-1,207.3,0.314,0.0015,207.3,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine nucleotide sugars,8,8
Uridine Diphosphogalactose,C15H24N2O17P2,137868-52-1,CAS_RN:137868-52-1,PKJQEQVCYGYYMM-IYKCBEKVSA-L,HSCJRCZFDFQWRP-CJVDFHDFSA-N,56845790,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,605.0065,[M+K],1,216.4,0.183,8.00E-04,216.4,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine nucleotide sugars,8,8
Uridine Diphosphogalactose,C15H24N2O17P2,137868-52-1,CAS_RN:137868-52-1,PKJQEQVCYGYYMM-IYKCBEKVSA-L,HSCJRCZFDFQWRP-CJVDFHDFSA-N,56845790,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,589.0419,[M+Na],1,210.5,0.189,9.00E-04,210.5,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine nucleotide sugars,8,8
Uridine Triphosphate,C9H15N2O15P3,19817-92-6,CAS_RN:19817-92-6,MMJGIWFJVDOPJF-LLWADOMFSA-K,PGAVKCOVUIYSFO-XVFCMESISA-N,6133,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,504.9426,[M-2H+Na],-1,190.2,0.096,5.00E-04,190.2,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine ribonucleotides,4,8
Uridine Triphosphate,C9H15N2O15P3,108321-53-5,CAS_RN:108321-53-5,NHMNWWVJZZPKSL-IAIGYFSYSA-N,PGAVKCOVUIYSFO-XVFCMESISA-N,6133,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,504.9426,[M-2H+Na],-1,190.2,0.096,5.00E-04,190.2,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine ribonucleotides,4,8
Uridine Triphosphate,C9H15N2O15P3,19817-92-6,CAS_RN:19817-92-6,MMJGIWFJVDOPJF-LLWADOMFSA-K,PGAVKCOVUIYSFO-XVFCMESISA-N,6133,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,482.9623,[M-H],-1,180.1,0.334,0.0019,180.1,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine ribonucleotides,8,8
Uridine Triphosphate,C9H15N2O15P3,108321-53-5,CAS_RN:108321-53-5,NHMNWWVJZZPKSL-IAIGYFSYSA-N,PGAVKCOVUIYSFO-XVFCMESISA-N,6133,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,482.9623,[M-H],-1,180.1,0.334,0.0019,180.1,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine ribonucleotides,8,8
Uridine Triphosphate,C9H15N2O15P3,19817-92-6,CAS_RN:19817-92-6,MMJGIWFJVDOPJF-LLWADOMFSA-K,PGAVKCOVUIYSFO-XVFCMESISA-N,6133,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,484.9755,[M+H],1,186.9,0.236,0.0013,186.9,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine ribonucleotides,4,8
Uridine Triphosphate,C9H15N2O15P3,108321-53-5,CAS_RN:108321-53-5,NHMNWWVJZZPKSL-IAIGYFSYSA-N,PGAVKCOVUIYSFO-XVFCMESISA-N,6133,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,484.9755,[M+H],1,186.9,0.236,0.0013,186.9,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine ribonucleotides,4,8
Uridine Triphosphate,C9H15N2O15P3,19817-92-6,CAS_RN:19817-92-6,MMJGIWFJVDOPJF-LLWADOMFSA-K,PGAVKCOVUIYSFO-XVFCMESISA-N,6133,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,506.9545,[M+Na],1,188.5,0.789,0.0042,188.5,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine ribonucleotides,4,8
Uridine Triphosphate,C9H15N2O15P3,108321-53-5,CAS_RN:108321-53-5,NHMNWWVJZZPKSL-IAIGYFSYSA-N,PGAVKCOVUIYSFO-XVFCMESISA-N,6133,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,506.9545,[M+Na],1,188.5,0.789,0.0042,188.5,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine ribonucleotides,4,8
Uridine-5'-diphosphate,C9H14N2O12P2,27821-45-0,CAS_RN:27821-45-0,ZQKVPFKBNNAXCE-WFIJOQBCSA-L,XCCTYIAWTASOJW-XVFCMESISA-N,6031,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,424.9773,[M-2H+Na],-1,178.7,0.222,0.0012,178.7,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine ribonucleotides,4,8
Uridine-5'-diphosphate,C9H14N2O12P2,27821-45-0,CAS_RN:27821-45-0,ZQKVPFKBNNAXCE-WFIJOQBCSA-L,XCCTYIAWTASOJW-XVFCMESISA-N,6031,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,402.9956,[M-H],-1,172.9,0.191,0.0011,172.9,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine ribonucleotides,4,8
Uridine-5'-diphosphate,C9H14N2O12P2,27821-45-0,CAS_RN:27821-45-0,ZQKVPFKBNNAXCE-WFIJOQBCSA-L,XCCTYIAWTASOJW-XVFCMESISA-N,6031,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,405.0095,[M+H],1,176.5,0.723,0.0041,176.5,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine ribonucleotides,4,8
Uridine-5'-diphosphate,C9H14N2O12P2,27821-45-0,CAS_RN:27821-45-0,ZQKVPFKBNNAXCE-WFIJOQBCSA-L,XCCTYIAWTASOJW-XVFCMESISA-N,6031,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,426.9909,[M+Na],1,178.1,0.785,0.0044,178.1,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine ribonucleotides,4,8
Uridine-5'-diphosphate,C9H14N2O12P2,27821-45-0,CAS_RN:27821-45-0,ZQKVPFKBNNAXCE-WFIJOQBCSA-L,XCCTYIAWTASOJW-XVFCMESISA-N,6031,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,426.9909,[M+Na],1,181.7,0.265,0.0015,181.7,2,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine ribonucleotides,4,8
Uridine-5'-Monophosphate,C9H13N2O9P,58-97-9,CAS_RN:58-97-9,DJJCXFVJDGTHFX-XVFCMESISA-N,DJJCXFVJDGTHFX-XVFCMESISA-N,6030,C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O,345.0122,[M-2H+Na],-1,164.1,0.99,0.006,164.1,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine ribonucleotides,4,8
Uridine-5'-Monophosphate,C9H13N2O9P,58-97-9,CAS_RN:58-97-9,DJJCXFVJDGTHFX-XVFCMESISA-N,DJJCXFVJDGTHFX-XVFCMESISA-N,6030,C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O,323.0317,[M-H],-1,162.3,1.066,0.0066,162.3,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine ribonucleotides,7,"7, 8"
Uridine-5'-Monophosphate,C9H13N2O9P,58-97-9,CAS_RN:58-97-9,DJJCXFVJDGTHFX-XVFCMESISA-N,DJJCXFVJDGTHFX-XVFCMESISA-N,6030,C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O,325.0437,[M+H],1,167,1.684,0.0101,167,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine ribonucleotides,7,"7, 8"
Uridine-5'-Monophosphate,C9H13N2O9P,58-97-9,CAS_RN:58-97-9,DJJCXFVJDGTHFX-XVFCMESISA-N,DJJCXFVJDGTHFX-XVFCMESISA-N,6030,C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O,347.0256,[M+Na],1,172.8,1.229,0.0071,172.8,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Pyrimidine nucleotides,Pyrimidine ribonucleotides,7,"7, 8"
Urocanate,C6H6N2O2,104-98-3,CAS_RN:104-98-3,LOIYMIARKYCTBW-OWOJBTEDSA-N,LOIYMIARKYCTBW-OWOJBTEDSA-N,736715,C1=C(NC=N1)/C=C/C(=O)O,137.0351,[M-H],-1,121.3,0.829,0.0068,121.3,1,Organic compounds,Organoheterocyclic compounds,Azoles,Imidazoles,4,8
Urocanate,C6H6N2O2,104-98-3,CAS_RN:104-98-3,LOIYMIARKYCTBW-OWOJBTEDSA-N,LOIYMIARKYCTBW-OWOJBTEDSA-N,736715,C1=C(NC=N1)/C=C/C(=O)O,139.0493,[M+H],1,134.8,0.37,0.0027,134.8,1,Organic compounds,Organoheterocyclic compounds,Azoles,Imidazoles,4,8
Ursocholic Acid,C24H40O5,2955-27-3,CAS_RN:2955-27-3,BHQCQFFYRZLCQQ-UTLSPDKDSA-N,BHQCQFFYRZLCQQ-UTLSPDKDSA-N,122340,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,407.2798,[M-H],-1,203.3,0.622,0.0031,203.3,1,Organic compounds,Lipids and lipid-like molecules,Steroids and steroid derivatives,"Bile acids, alcohols and derivatives",3,7
Val-Tyr-Val,C19H29N3O5,17355-22-5,CAS_RN:17355-22-5,ZNGPROMGGGFOAA-JYJNAYRXSA-N,ZNGPROMGGGFOAA-JYJNAYRXSA-N,7015710,CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](C(C)C)C(=O)O)N,378.2029,[M-H],-1,185.2,0.034,2.00E-04,185.2,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",3,1
Val-Tyr-Val,C19H29N3O5,17355-22-5,CAS_RN:17355-22-5,ZNGPROMGGGFOAA-JYJNAYRXSA-N,ZNGPROMGGGFOAA-JYJNAYRXSA-N,7015710,CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](C(C)C)C(=O)O)N,380.2185,[M+H],1,188.4,0.324,0.0017,188.4,1,Organic compounds,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",6,1
Vanylglycol,C9H12O4,534-82-7,CAS_RN:534-82-7,FBWPWWWZWKPJFL-UHFFFAOYSA-N,FBWPWWWZWKPJFL-UHFFFAOYSA-N,10805,COC1=C(C=CC(=C1)C(CO)O)O,207.0633,[M+Na],1,158,0.355,0.0022,158,1,Organic compounds,Benzenoids,Phenols,Methoxyphenols,3,7
Verapamil,C27H38N2O4,52-53-9,CAS_RN:52-53-9,SGTNSNPWRIOYBX-UHFFFAOYSA-N,SGTNSNPWRIOYBX-UHFFFAOYSA-N,2520,CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC,455.291,[M+H],1,203.4,0.095,5.00E-04,203.4,1,Organic compounds,Benzenoids,Benzene and substituted derivatives,Phenylbutylamines,3,1
Vitamin B12,C63H88CoN14O14P,68-19-9,CAS_RN:68-19-9,RMRCNWBMXRMIRW-UVKKECPRSA-L,FDJOLVPMNUYSCM-WZHZPDAFSA-L,5311498,CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)([O-])O[C@H](C)CNC(=O)CC[C@@]4([C@H]([C@@H]5[C@]6([C@@]([C@@H](/C(=C(/C7=N/C(=C\C8=N/C(=C(\C4=N5)/C)/[C@H](C8(C)C)CCC(=O)N)/[C@H]([C@]7(C)CC(=O)N)CCC(=O)N)\C)/[N-]6)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+3],1353.5595,[M-H],-1,337.8,1.66,0.0049,337.8,1,Organic compounds,Organoheterocyclic compounds,Tetrapyrroles and derivatives,Corrinoids,3,7
Vitamin B12,C63H88CoN14O14P,68-19-9,CAS_RN:68-19-9,RMRCNWBMXRMIRW-UVKKECPRSA-L,FDJOLVPMNUYSCM-WZHZPDAFSA-L,5311498,CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)([O-])O[C@H](C)CNC(=O)CC[C@@]4([C@H]([C@@H]5[C@]6([C@@]([C@@H](/C(=C(/C7=N/C(=C\C8=N/C(=C(\C4=N5)/C)/[C@H](C8(C)C)CCC(=O)N)/[C@H]([C@]7(C)CC(=O)N)CCC(=O)N)\C)/[N-]6)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+3],678.6979,[M+2H],2,372.2,1.439,0.0039,186.1,1,Organic compounds,Organoheterocyclic compounds,Tetrapyrroles and derivatives,Corrinoids,3,7
Vitamin B12,C63H88CoN14O14P,68-19-9,CAS_RN:68-19-9,RMRCNWBMXRMIRW-UVKKECPRSA-L,FDJOLVPMNUYSCM-WZHZPDAFSA-L,5311498,CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)([O-])O[C@H](C)CNC(=O)CC[C@@]4([C@H]([C@@H]5[C@]6([C@@]([C@@H](/C(=C(/C7=N/C(=C\C8=N/C(=C(\C4=N5)/C)/[C@H](C8(C)C)CCC(=O)N)/[C@H]([C@]7(C)CC(=O)N)CCC(=O)N)\C)/[N-]6)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+3],689.6889,[M+2Na],2,373.5,1.441,0.0039,186.7,1,Organic compounds,Organoheterocyclic compounds,Tetrapyrroles and derivatives,Corrinoids,3,7
Vitamin B12,C63H88CoN14O14P,68-19-9,CAS_RN:68-19-9,RMRCNWBMXRMIRW-UVKKECPRSA-L,FDJOLVPMNUYSCM-WZHZPDAFSA-L,5311498,CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)([O-])O[C@H](C)CNC(=O)CC[C@@]4([C@H]([C@@H]5[C@]6([C@@]([C@@H](/C(=C(/C7=N/C(=C\C8=N/C(=C(\C4=N5)/C)/[C@H](C8(C)C)CCC(=O)N)/[C@H]([C@]7(C)CC(=O)N)CCC(=O)N)\C)/[N-]6)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+3],1355.5752,[M+H],1,336.3,0.676,0.002,336.3,1,Organic compounds,Organoheterocyclic compounds,Tetrapyrroles and derivatives,Corrinoids,3,7
Vitamin B12,C63H88CoN14O14P,68-19-9,CAS_RN:68-19-9,RMRCNWBMXRMIRW-UVKKECPRSA-L,FDJOLVPMNUYSCM-WZHZPDAFSA-L,5311498,CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)([O-])O[C@H](C)CNC(=O)CC[C@@]4([C@H]([C@@H]5[C@]6([C@@]([C@@H](/C(=C(/C7=N/C(=C\C8=N/C(=C(\C4=N5)/C)/[C@H](C8(C)C)CCC(=O)N)/[C@H]([C@]7(C)CC(=O)N)CCC(=O)N)\C)/[N-]6)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+3],1377.5571,[M+Na],1,338.1,1.053,0.0031,338.1,1,Organic compounds,Organoheterocyclic compounds,Tetrapyrroles and derivatives,Corrinoids,3,7
Vitamin K2,C31H40O2,863-61-6,CAS_RN:863-61-6,DKHGMERMDICWDU-GHDNBGIDSA-N,DKHGMERMDICWDU-GHDNBGIDSA-N,5282367,CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C,445.3106,[M+H],1,197.4,0.98,0.005,197.4,1,Organic compounds,Lipids and lipid-like molecules,Prenol lipids,Quinone and hydroquinone lipids,3,7
Xanthine,C5H4N4O2,69-89-6,CAS_RN:69-89-6,LRFVTYWOQMYALW-UHFFFAOYSA-N,LRFVTYWOQMYALW-UHFFFAOYSA-N,1188,C1=NC2=C(N1)C(=O)NC(=O)N2,151.0277,[M-H],-1,122.2,1.69,0.0138,122.2,1,Organic compounds,Organoheterocyclic compounds,Imidazopyrimidines,Purines and purine derivatives,7,"7, 8"
Xanthine,C5H4N4O2,69-89-6,CAS_RN:69-89-6,LRFVTYWOQMYALW-UHFFFAOYSA-N,LRFVTYWOQMYALW-UHFFFAOYSA-N,1188,C1=NC2=C(N1)C(=O)NC(=O)N2,153.0402,[M+H],1,129.7,0.403,0.0031,129.7,1,Organic compounds,Organoheterocyclic compounds,Imidazopyrimidines,Purines and purine derivatives,4,8
Xanthine,C5H4N4O2,69-89-6,CAS_RN:69-89-6,LRFVTYWOQMYALW-UHFFFAOYSA-N,LRFVTYWOQMYALW-UHFFFAOYSA-N,1188,C1=NC2=C(N1)C(=O)NC(=O)N2,153.0402,[M+H],1,137.3,0.669,0.0049,137.3,2,Organic compounds,Organoheterocyclic compounds,Imidazopyrimidines,Purines and purine derivatives,4,"1, 7"
Xanthine,C5H4N4O2,69-89-6,CAS_RN:69-89-6,LRFVTYWOQMYALW-UHFFFAOYSA-N,LRFVTYWOQMYALW-UHFFFAOYSA-N,1188,C1=NC2=C(N1)C(=O)NC(=O)N2,175.0232,[M+Na],1,144.5,0.383,0.0026,144.5,1,Organic compounds,Organoheterocyclic compounds,Imidazopyrimidines,Purines and purine derivatives,3,1
Xanthosine,C10H12N4O6,5968-90-1,CAS_RN:5968-90-1,UBORTCNDUKBEOP-UUOKFMHZSA-N,UBORTCNDUKBEOP-UUOKFMHZSA-N,64959,C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)NC2=O,305.0496,[M-2H+Na],-1,162.4,0.777,0.0048,162.4,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleosides,NA,4,8
Xanthosine,C10H12N4O6,5968-90-1,CAS_RN:5968-90-1,UBORTCNDUKBEOP-UUOKFMHZSA-N,UBORTCNDUKBEOP-UUOKFMHZSA-N,64959,C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)NC2=O,283.0684,[M-H],-1,159.5,1.279,0.008,159.5,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleosides,NA,7,"7, 8"
Xanthosine,C10H12N4O6,5968-90-1,CAS_RN:5968-90-1,UBORTCNDUKBEOP-UUOKFMHZSA-N,UBORTCNDUKBEOP-UUOKFMHZSA-N,64959,C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)NC2=O,285.0805,[M+H],1,162.1,0.222,0.0014,162.1,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleosides,NA,4,8
Xanthosine,C10H12N4O6,5968-90-1,CAS_RN:5968-90-1,UBORTCNDUKBEOP-UUOKFMHZSA-N,UBORTCNDUKBEOP-UUOKFMHZSA-N,64959,C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)NC2=O,323.0359,[M+K],1,172.9,0.183,0.0011,172.9,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleosides,NA,4,8
Xanthosine,C10H12N4O6,5968-90-1,CAS_RN:5968-90-1,UBORTCNDUKBEOP-UUOKFMHZSA-N,UBORTCNDUKBEOP-UUOKFMHZSA-N,64959,C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)NC2=O,307.0624,[M+Na],1,173.4,0.171,0.001,173.4,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleosides,NA,4,8
Xanthosine-Monophosphate,C10H13N4O9P,25899-70-1,CAS_RN:25899-70-1,QQPVYRBCIRHGSZ-LGVAUZIVSA-L,DCTLYFZHFGENCW-UUOKFMHZSA-N,73323,C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)NC(=O)NC2=O,385.0171,[M-2H+Na],-1,171,0.238,0.0014,171,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Purine ribonucleotides,4,8
Xanthosine-Monophosphate,C10H13N4O9P,25899-70-1,CAS_RN:25899-70-1,QQPVYRBCIRHGSZ-LGVAUZIVSA-L,DCTLYFZHFGENCW-UUOKFMHZSA-N,73323,C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)NC(=O)NC2=O,363.0352,[M-H],-1,166.2,0.206,0.0012,166.2,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Purine ribonucleotides,4,8
Xanthosine-Monophosphate,C10H13N4O9P,25899-70-1,CAS_RN:25899-70-1,QQPVYRBCIRHGSZ-LGVAUZIVSA-L,DCTLYFZHFGENCW-UUOKFMHZSA-N,73323,C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)NC(=O)NC2=O,365.0477,[M+H],1,175.5,0.191,0.0011,175.5,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Purine ribonucleotides,4,8
Xanthosine-Monophosphate,C10H13N4O9P,25899-70-1,CAS_RN:25899-70-1,QQPVYRBCIRHGSZ-LGVAUZIVSA-L,DCTLYFZHFGENCW-UUOKFMHZSA-N,73323,C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)NC(=O)NC2=O,387.0293,[M+Na],1,176.6,0.163,9.00E-04,176.6,1,Organic compounds,"Nucleosides, nucleotides, and analogues",Purine nucleotides,Purine ribonucleotides,4,8
Xanthurenate,C10H7NO4,59-00-7,CAS_RN:59-00-7,FBZONXHGGPHHIY-UHFFFAOYSA-N,FBZONXHGGPHHIY-UHFFFAOYSA-N,5699,C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)O,204.0317,[M-H],-1,134.6,0.606,0.0045,134.6,1,Organic compounds,Organoheterocyclic compounds,Quinolines and derivatives,Quinoline carboxylic acids,4,8
Xanthurenate,C10H7NO4,59-00-7,CAS_RN:59-00-7,FBZONXHGGPHHIY-UHFFFAOYSA-N,FBZONXHGGPHHIY-UHFFFAOYSA-N,5699,C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)O,206.0446,[M+H],1,140.4,0.05,4.00E-04,140.4,1,Organic compounds,Organoheterocyclic compounds,Quinolines and derivatives,Quinoline carboxylic acids,4,8
Xanthurenate,C10H7NO4,59-00-7,CAS_RN:59-00-7,FBZONXHGGPHHIY-UHFFFAOYSA-N,FBZONXHGGPHHIY-UHFFFAOYSA-N,5699,C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)O,228.0265,[M+Na],1,148,0.379,0.0026,148,1,Organic compounds,Organoheterocyclic compounds,Quinolines and derivatives,Quinoline carboxylic acids,4,8
Xylitol,C5H12O5,87-99-0,CAS_RN:87-99-0,HEBKCHPVOIAQTA-SCDXWVJYSA-N,HEBKCHPVOIAQTA-NGQZWQHPSA-N,6912,C([C@H](C([C@H](CO)O)O)O)O,151.0607,[M-H],-1,126.1,1.384,0.011,126.1,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,7,"7, 8"
Xylitol,C5H12O5,87-99-0,CAS_RN:87-99-0,HEBKCHPVOIAQTA-SCDXWVJYSA-N,HEBKCHPVOIAQTA-NGQZWQHPSA-N,6912,C([C@H](C([C@H](CO)O)O)O)O,175.0577,[M+Na],1,137.3,2.422,0.0176,137.3,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,7,"7, 8"
Xylobiose,C10H18O9,6860-47-5,CAS_RN:6860-47-5,LGQKSQQRKHFMLI-WSNPFVOISA-N,LGQKSQQRKHFMLI-WSNPFVOISA-N,439538,C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2COC([C@@H]([C@H]2O)O)O)O)O)O,281.0873,[M-H],-1,166.4,0.648,0.0039,166.4,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,3,7
Xylobiose,C10H18O9,6860-47-5,CAS_RN:6860-47-5,LGQKSQQRKHFMLI-WSNPFVOISA-N,LGQKSQQRKHFMLI-WSNPFVOISA-N,439538,C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2COC([C@@H]([C@H]2O)O)O)O)O)O,305.0848,[M+Na],1,166.3,0.378,0.0023,166.3,1,Organic compounds,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,3,7