Compound.Type,Column,Compound.Name,Compound.Name_old,Compound.Name_figure,Compound.Name_SQL,QE.LinRange,QE.RF.ratio,QE.RSD,TQS.LinRange,TQS.RF.ratio,TQS.RSD,Emperical.Formula,RT..min.,m.z,ionization_form,z,C0,ChEBI,ChEBI_old,Priority,Liquid.Fraction,Conc..uM,HILICMix,Date.added,KEGGNAME,IUPAC.Name,InChI.Key.Name,Canon.SMILES.Name,Classyfire
New6,HILIC,(3-Carboxypropyl)trimethylammonium,(3-Carboxypropyl)trimethylammonium (TMAB),TMAB,TMAB,NA,NA,NA,NA,NA,NA,C7H16NO2,9.91,146.118104,[M],1,NA,NA,CHEBI:1941,TRUE,Aq,4,Mix1,190715,NA,NA,NA,NA,NA
Sulfur,HILIC,"(R)-2,3-Dihydroxypropane-1-sulfonate",DHPS,DHPS,DHPS,<10 - 1000,0.548,15.2,<10 - 1000,0.712,18.2,C3H8O5S,10.67,155.001422,[M-H],-1,cpd:C19675,CHEBI:NA,CHEBI:60997,TRUE,Aq,4,Mix2,160401,"(R)-2,3-Dihydroxypropane-1-sulfonate","(2R)-2,3-dihydroxypropane-1-sulfonic acid",YPFUJZAAZJXMIP-GSVOUGTGSA-N,C(C(CS(=O)(=O)O)O)O,NA
Co-enzyme A,HILIC,(S)-3-Hydroxybutyryl-CoA,Hydroxybutyryl CoA,Hydroxybutyryl CoA,Hydroxybutyryl CoA,100 - >10000,0.622,20.4,20 - >10000,1.021,22.2,C25H42N7O18P3S,11.545,852.144174,[M-H],-1,cpd:C01144,NA,CHEBI:15453,TRUE,Aq,4,Mix1,160401,(S)-3-Hydroxybutanoyl-CoA; (S)-3-Hydroxybutyryl-CoA,"S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (3S)-3-hydroxybutanethioate",QHHKKMYHDBRONY-BEVJUKKNSA-N,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)O,NA
Phospholipid synthesis,RP,1-Palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine,1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine,"1,2,3-phosphocholine",POPC,500 - >10000,1.497,15.6,50 - >10000,0.425,14.5,C42H82NO8P,14.1,760.585632,[M+H],1,NA,NA,NA,TRUE,Org,0.25,NA,160401,NA,[(2R)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate,WTJKGGKOPKCXLL-VYOBOKEXSA-N,CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC,NA
Sulfur,HILIC,1-Propanesulfonate,Propanesulfonate,Propanesulfonate,Propanesulfonate,NA,NA,NA,NA,NA,NA,C3H7O3S,2.81,123.011592,[M],-1,NA,NA,NA,TRUE,Aq,4,Mix2,160401,NA,propane-1-sulfonate,KCXFHTAICRTXLI-UHFFFAOYSA-M,CCCS(=O)(=O)[O-],kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Organic_sulfonic_acids_and_derivatives; subclass: Organosulfonic_acids_and_derivatives; level 5: Organosulfonic_acids; level 6: Organosulfonic_acids; level 7: Organosulfonic_acids; level 8: Organosulfonic_acids
Phospholipid synthesis,RP,1-Stearoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine,1-stearoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine,"1,2,3-phosphoethanolamine",SOPE,500 - >10000,0.591,13.6,50 - >10000,0.431,13.2,C41H79NO8P,14.9,744.554331,[M],1,NA,NA,CHEBI:75038,TRUE,Org,0.25,NA,160401,NA,[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate,JQKOHRZNEOQNJE-DJEJVYNPSA-N,CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC,NA
Quorum sensing,RP,"2-(3,5-Dichlorophenylcarbamoyl)-1,2-dimethylcyclopropane-1-carboxylic acid",cinnamoyl-HSL,cinnamoyl-HSL,Cinnamoyl HSL,5 - >10000,0.407,4.6,5 - >10000,0.517,2,C13H13NO3,6.425,232.097369,[M+H],1,cpd:C15249,NA,CHEBI:79751,TRUE,Aq,0.25,NA,160401,"2-(3,5-Dichlorophenylcarbamoyl)-1,2-dimethylcyclopropane-1-carboxylic acid","2-[(3,5-dichlorophenyl)carbamoyl]-1,2-dimethylcyclopropane-1-carboxylic acid",KIHJEJVWUXTXPZ-UHFFFAOYSA-N,CC1(CC1(C)C(=O)O)C(=O)NC2=CC(=CC(=C2)Cl)Cl,NA
New6,HILIC,"2,3-Pyridinedicarboxylic acid",Pyridinedicarboxylic acid,Pyridinedicarboxylic acid,Pyridinedicarboxylic acid,NA,NA,NA,NA,NA,NA,C7H5NO4,10.17,168.029684,[M+H],1,cpd:C03722,CHEBI:16675,CHEBI:36112,TRUE,Aq,5,Mix1,190715,"Quinolinate; Pyridine-2,3-dicarboxylate; Quinolinic acid; 2,3-Pyridinedicarboxylic acid","pyridine-2,3-dicarboxylic acid",GJAWHXHKYYXBSV-UHFFFAOYSA-N,C1=CC(=C(N=C1)C(=O)O)C(=O)O,NA
PUA,RP,"2,4-Decadienal","2,4 decadienal","2,4-Decadienal",Decadienal,500 - >10000,0.675,14.7,50 - >10000,0.589,16.3,C10H16O,9.855,153.12794,[M+H],1,NA,NA,NA,TRUE,Aq,0.25,NA,160401,NA,"(2E,4E)-deca-2,4-dienal",JZQKTMZYLHNFPL-BLHCBFLLSA-N,CCCCCC=CC=CC=O,NA
PUA,RP,"2,4-Octadienal","2,4 octadienal","2,4-Octadienal",Octadienal,500 - >10000,0.81,11,500 - >10000,dl,dl,C8H12O,7.23,125.09664,[M+H],1,NA,NA,NA,TRUE,Aq,0.25,NA,160401,NA,NA,NA,NA,NA
Lignin,HILIC,"2,5-Dihydroxybenzoic acid",Resorcylic Acid,Resorcylic acid,Resorcylic acid,500 - >10000,0.745,7.2,20 - >10000,0.969,2.8,C7H6O4,4.08,153.018785,[M-H],-1,cpd:C00628,CHEBI:17189,CHEBI:58044,TRUE,Aq,4.8,Mix2,160401,"2,5-Dihydroxybenzoate; 2,5-Dihydroxybenzoic acid; Gentisic acid; Hydroquinonecarboxylic acid; Gentisate","2,5-dihydroxybenzoic acid",WXTMDXOMEHJXQO-UHFFFAOYSA-N,C1=CC(=C(C=C1O)C(=O)O)O,NA
Quorum sensing,HILIC,2-Heptyl-3-hydroxy-quinolone,PQS,PQS,PQS,<10 - 1000,0.821,26.6,<10 - 1000,0.789,37.4,C16H21NO2,2.16,260.165054,[M+H],1,cpd:C11848,NA,CHEBI:29472,TRUE,Aq,4,Mix1,160401,2-Heptyl-3-hydroxy-quinolone; 2-Heptyl-3-hydroxy-4(1H)-quinolone; 2-Heptyl-3-hydroxy-4-quinolone,2-heptyl-3-hydroxy-1H-quinolin-4-one,CEIUIHOQDSVZJQ-UHFFFAOYSA-N,CCCCCCCC1=C(C(=O)C2=CC=CC=C2N1)O,kingdom: Organic_compounds; superclass: Organoheterocyclic_compounds; class: Quinolines_and_derivatives; subclass: Quinolones_and_derivatives; level 5: Hydroxyquinolones; level 6: Hydroxyquinolones; level 7: Hydroxyquinolones; level 8: Hydroxyquinolones
Quorum sensing,RP,2-Heptyl-4(1H)-quinolone,HHQ,HHQ,HHQ,<0.5 - >10000,0.949,3.7,<0.5 - 50,0.948,1.4,C16H21NO,11.02,244.170139,[M+H],1,cpd:C20643,CHEBI:NA,CHEBI:62219,TRUE,Aq,0.25,NA,160401,2-Heptyl-4(1H)-quinolone; 2-Heptyl-4-quinolone; 2-Heptyl-4-hydroxyquinoline,2-heptyl-1H-quinolin-4-one,UYRHHBXYXSYGHA-UHFFFAOYSA-N,CCCCCCCC1=CC(=O)C2=CC=CC=C2N1,NA
New,HILIC,2-Hydroxy-4-(methylthio)butyric acid,2-Hydroxy-4-(methylthio)butyric_acid,2-Hydroxy-4-(methylthio)butyric_acid,Hydroxy 4 methylthio butyric acid,NA,NA,NA,NA,NA,NA,C5H10O3S,2.69,149.027242,[M-H],-1,NA,NA,NA,TRUE,Aq,5,Mix1,170331,NA,2-hydroxy-4-methylsulfanylbutanoic acid,ONFOSYPQQXJWGS-UHFFFAOYSA-N,CSCCC(C(=O)O)O,NA
New,HILIC,2-keto-4-methylthiobutyric acid,Keto-?-(methylthio)butyric acid,Keto-?-(methylthio)butyric acid,Keto methylthiobutyric acid,NA,NA,NA,NA,NA,NA,C5H7O3S,2.59,147.011592,[M],-1,NA,NA,NA,TRUE,Aq,5,Mix1,170331,NA,4-methylsulfanyl-2-oxobutanoic acid,SXFSQZDSUWACKX-UHFFFAOYSA-N,CSCCC(=O)C(=O)O,kingdom: Organic_compounds; superclass: Lipids_and_lipid-like_molecules; class: Fatty_Acyls; subclass: Fatty_acids_and_conjugates; level 5: Thia_fatty_acids; level 6: Thia_fatty_acids; level 7: Thia_fatty_acids; level 8: Thia_fatty_acids
Organic Acid,HILIC,2-Ketoglutaric acid,Ketoglutaric Acid,Ketoglutaric acid,Ketoglutaric acid,1000 - >10000,0.867,14.7,500 - >10000,1.114,5.9,C5H6O5,10.845,145.0137,[M-H],-1,cpd:C00026,CHEBI:16810,CHEBI:30915,TRUE,Aq,4,Mix1,160401,2-Oxoglutarate; Oxoglutaric acid; 2-Ketoglutaric acid; alpha-Ketoglutaric acid,2-oxopentanedioic acid,KPGXRSRHYNQIFN-UHFFFAOYSA-N,C(CC(=O)O)C(=O)C(=O)O,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Keto_acids_and_derivatives; subclass: Gamma-keto_acids_and_derivatives; level 5: Gamma-keto_acids_and_derivatives; level 6: Gamma-keto_acids_and_derivatives; level 7: Gamma-keto_acids_and_derivatives; level 8: Gamma-keto_acids_and_derivatives
Osmolyte,HILIC,2-O-alpha-D-Glucosylglycerol,Glucosylglycerol,Glucosylglycerol,Glucosylglycerol,NA,NA,NA,NA,NA,NA,C9H18O8,10.1,255.107995,[M+H],1,cpd:C11546,NA,CHEBI:82766,TRUE,Aq,4,Mix2,160401,2-O-(alpha-D-Glucopyranosyl)glycerol; 2-O-alpha-D-Glucosylglycerol,"(2S,3R,4S,5S,6R)-2-(1,3-dihydroxypropan-2-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol",AQTKXCPRNZDOJU-ZEBDFXRSSA-N,C(C1C(C(C(C(O1)OC(CO)CO)O)O)O)O,kingdom: Organic_compounds; superclass: Lipids_and_lipid-like_molecules; class: Glycerolipids; subclass: Glycosylglycerols; level 5: Glycosylglycerols; level 6: Glycosylglycerols; level 7: Glycosylglycerols; level 8: Glycosylglycerols
Lignin,RP,"3,4-Dihydroxybenzoic acid","3,4-Dihydroxybenzoic acid","3,4-Dihydroxybenzoic acid",Dihydroxybenzoic acid,nd,nd,nd,250 - 50000,0.666,12.2,C7H5O4,2.55,153.018785,[M],-1,cpd:C00230,CHEBI:36062,CHEBI:36241,TRUE,Aq,1.25,NA,160401,"3,4-Dihydroxybenzoate; 3,4-Dihydroxybenzoic acid; Protocatechuate; Protocatechuic acid","3,4-dihydroxybenzoic acid",YQUVCSBJEUQKSH-UHFFFAOYSA-N,C1=CC(=C(C=C1C(=O)O)O)O,NA
Intracellular signaling,HILIC,"3',5'-Cyclic AMP",cAMP,cAMP,cAMP,100 - >10000,0.661,18.7,<10 - 1000,0.859,6.7,C10H12N5O6P,4.06,328.044698,[M-H],-1,cpd:C00575,NA,CHEBI:17489,TRUE,Aq,4,Mix2,160401,"3',5'-Cyclic AMP; Cyclic adenylic acid; Cyclic AMP; Adenosine 3',5'-phosphate; Adenosine 3',5'-cyclic phosphate; cAMP","(4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol",IVOMOUWHDPKRLL-KQYNXXCUSA-N,C1C2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O,NA
Intracellular signaling,HILIC,"3',5'-Cyclic diGMP",Cyclic diGMP,Cyclic diGMP,Cyclic diGMP,100 - >10000,0.776,13.3,20 - >10000,0.886,15.8,C20H24N10O14P2,13.74,689.087051,[M-H],-1,cpd:C16463,NA,CHEBI:49537,TRUE,Aq,4,Mix2,160401,"3',5'-Cyclic diGMP; cdiGMP; 3',5'-Cyclic diguanylic acid; Bis-(3',5')-cyclic diGMP; Cyclic di-3',5'-guanylate","2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one",PKFDLKSEZWEFGL-MHARETSRSA-N,C1C2C(C(C(O2)N3C=NC4=C3N=C(NC4=O)N)O)OP(=O)(OCC5C(C(C(O5)N6C=NC7=C6N=C(NC7=O)N)O)OP(=O)(O1)O)O,NA
Intracellular signaling,HILIC,"3',5'-Cyclic GMP",cGMP,cGMP,cGMP,20 - >10000,0.598,19.1,<10 - >10000,0.822,6.4,C10H12N5O7P,8.8,344.039613,[M-H],-1,cpd:C00942,NA,CHEBI:16356,TRUE,Aq,4,Mix2,160401,"3',5'-Cyclic GMP; Guanosine 3',5'-cyclic monophosphate; Guanosine 3',5'-cyclic phosphate; Cyclic GMP; cGMP","9-[(4aR,6R,7R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1H-purin-6-one",ZOOGRGPOEVQQDX-UUOKFMHZSA-M,C1C2C(C(C(O2)N3C=NC4=C3N=C(NC4=O)N)O)OP(=O)(O1)[O-],NA
Phytohormone,RP,3-Indoleacetonitrile,3-Indoleacetonitrile,3-Indoleacetonitrile,Indoleacetonitrile,NA,0.919,22.7,NA,0.885,3.3,C10H8N2,7.09,157.076573,[M+H],1,cpd:C02938,NA,CHEBI:17566,TRUE,Aq,0.75,NA,160401,3-Indoleacetonitrile; Indol-3-ylacetonitrile; Indole-3-acetonitrile; (Indol-3-yl)acetonitrile,2-(1H-indol-3-yl)acetonitrile,DMCPFOBLJMLSNX-UHFFFAOYSA-N,C1=CC=C2C(=C1)C(=CN2)CC#N,NA
Phytohormone,RP,3-Indolepropionic acid,3 Indolepropionic Acid,3 Indolepropionic acid,Indolepropionic acid,50 - >10000,1.028,2.7,5 - >10000,0.902,2.3,C11H11NO2,6.66,190.08626,[M+H],1,NA,NA,NA,TRUE,Aq,0.25,NA,160401,NA,3-(1H-indol-3-yl)propanoic acid,GOLXRNDWAUTYKT-UHFFFAOYSA-N,C1=CC=C2C(=C1)C(=CN2)CCC(=O)O,NA
Quorum sensing,RP,3OHC12-HSL,3OHC12-HSL,3OHC12-HSL,Hydroxydodecanoyl homoserine lactone,5 - >10000,0.482,2.1,<0.5 - >10000,0.514,3.6,C16H29NO4,9.275,300.217484,[M+H],1,NA,NA,NA,TRUE,Aq,0.25,NA,160401,NA,NA,NA,NA,NA
Sugar phosphate,HILIC,3-Phosphoglycerate,Phosphoglyceric Acid,3-Phosphoglycerate,Phosphoglycerate,10000 - >10000,0.757,27.6,100 - >10000,1.253,10.1,C3H7O7P,14.755,184.985118,[M-H],-1,cpd:C00197,NA,CHEBI:17794,TRUE,Aq,4,Mix1,180130,3-Phospho-D-glycerate; D-Glycerate 3-phosphate; 3-Phospho-(R)-glycerate; 3-Phosphoglycerate,2-hydroxy-3-phosphonooxypropanoic acid,OSJPPGNTCRNQQC-UHFFFAOYSA-N,C(C(C(=O)O)O)OP(=O)(O)O,kingdom: Organic_compounds; superclass: Organic_oxygen_compounds; class: Organooxygen_compounds; subclass: Carbohydrates_and_carbohydrate_conjugates; level 5: Sugar_acids_and_derivatives; level 6: Sugar_acids_and_derivatives; level 7: Sugar_acids_and_derivatives; level 8: Sugar_acids_and_derivatives
Internal Standard,HILIC,"3-Sulfolactate, 13C3","Sulfolactic Acid, 13C3","3-Sulfolactate, 13C3",Sulfolactate 13C3,NA,NA,NA,NA,NA,NA,C(13)2H5O4S,13.27,171.9913,[M-H],-1,NA,NA,NA,TRUE,Aq,1,NA,160401,NA,NA,NA,NA,NA
Sulfur,HILIC,3-Sulfopyruvic acid,3-Sulfopyruvic Acid,3-Sulfopyruvic acid,Sulfopyruvic acid,1000 - >10000,1.078,23.1,20 - 1000,1.13,2.7,C3H4O6S,12.92,166.965037,[M-H],-1,cpd:C05528,NA,CHEBI:16894,TRUE,Aq,4,Mix2,160401,3-Sulfopyruvate; 3-Sulfopyruvic acid,2-oxo-3-sulfopropanoic acid,BUTHMSUEBYPMKJ-UHFFFAOYSA-N,C(C(=O)C(=O)O)S(=O)(=O)O,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Keto_acids_and_derivatives; subclass: Alpha-keto_acids_and_derivatives; level 5: Alpha-keto_acids_and_derivatives; level 6: Alpha-keto_acids_and_derivatives; level 7: Alpha-keto_acids_and_derivatives; level 8: Alpha-keto_acids_and_derivatives
Lignin,RP,4-Aminobenzoic acid,Aminobenzoic Acid,PABA,PABA,<0.5 - >10000,0.784,3.7,5 - >10000,0.502,1.6,C7H7NO2,2,138.055503,[M+H],1,cpd:C00568,CHEBI:17836,CHEBI:30753,TRUE,Aq,0.25,NA,160401,4-Aminobenzoate; ABEE; 4-Aminobenzoic acid; p-Aminobenzoate,4-aminobenzoic acid,ALYNCZNDIQEVRV-UHFFFAOYSA-N,C1=CC(=CC=C1C(=O)O)N,NA
Amino Acid - degraded,HILIC,4-Aminobutyric acid,Aminobutyric Acid,GABA,GABA,1000 - >10000,0.868,14.2,20 - >10000,0.895,7.6,C4H9NO2,11.155,104.071154,[M+H],1,cpd:C00334,NA,CHEBI:16865,TRUE,Aq,4,Mix1,160401,4-Aminobutanoate; 4-Aminobutanoic acid; 4-Aminobutyrate; 4-Aminobutyric acid; gamma-Aminobutyric acid; GABA,4-aminobutanoic acid,BTCSSZJGUNDROE-UHFFFAOYSA-N,C(CC(=O)O)CN,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Amino_acids_peptides_and_analogues; level 5: Amino_acids_and_derivatives; level 6: Gamma_amino_acids_and_derivatives; level 7: Gamma_amino_acids_and_derivatives; level 8: Gamma_amino_acids_and_derivatives
Lignin,RP,4-Hydroxybenzaldehyde,4-hydroxybenzaldehyde,4-hydroxybenzaldehyde,Hydroxybenzaldehyde,nd,nd,nd,500 - >10000,0.531,7.6,C7H6O2,3.775,NA,NA,-1,cpd:C00633,NA,CHEBI:17597,TRUE,Aq,0.25,NA,160401,4-Hydroxybenzaldehyde; p-Hydroxybenzaldehyde,4-hydroxybenzaldehyde,RGHHSNMVTDWUBI-UHFFFAOYSA-N,C1=CC(=CC=C1C=O)O,NA
Vitamin,RP,5-(2-Hydroxyethyl)-4-methylthiazole,Sulfurol,Sulfurol,Sulfurol,NA,0.985,3.6,NA,0.838,1,C6H9NOS,1,144.048311,[M+H],1,cpd:C04294,NA,CHEBI:17957,TRUE,Aq,0.25,NA,160401,5-(2-Hydroxyethyl)-4-methylthiazole; 4-Methyl-5-(2'-hydroxyethyl)-thiazole; 4-Methyl-5-(2-hydroxyethyl)-thiazole,"2-(4-methyl-1,3-thiazol-5-yl)ethanol",BKAWJIRCKVUVED-UHFFFAOYSA-N,CC1=C(SC=N1)CCO,NA
Osmolyte,HILIC,5-Hydroxyectoine,Hydroxyectoine,Hydroxyectoine,Hydroxyectoine,NA,NA,NA,NA,NA,NA,C6H10N2O3,11.07,159.076968,[M+H],1,cpd:C16432,NA,CHEBI:49432,TRUE,Aq,0.1,Mix2,160401,5-Hydroxyectoine,"(5S,6S)-5-hydroxy-2-methyl-1,4,5,6-tetrahydropyrimidine-6-carboxylic acid",KIIBBJKLKFTNQO-WHFBIAKZSA-N,CC1=NCC(C(N1)C(=O)O)O,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Amino_acids_peptides_and_analogues; level 5: Amino_acids_and_derivatives; level 6: Alpha_amino_acids_and_derivatives; level 7: Alpha_amino_acids; level 8: L-alpha-amino_acids
New5,HILIC,5-Methylcytosine,5-Methylcytosine,5-Methylcytosine,Methylcytosine,NA,NA,NA,NA,NA,NA,C5H7N3O,5.53,126.066737,[M+H],1,cpd:C02376,NA,CHEBI:27551,TRUE,Aq,4,Mix2,190514,5-Methylcytosine,6-amino-5-methyl-1H-pyrimidin-2-one,LRSASMSXMSNRBT-UHFFFAOYSA-N,CC1=C(NC(=O)N=C1)N,kingdom: Organic_compounds; superclass: Organoheterocyclic_compounds; class: Diazines; subclass: Pyrimidines_and_pyrimidine_derivatives; level 5: Hydroxypyrimidines; level 6: Hydroxypyrimidines; level 7: Hydroxypyrimidines; level 8: Hydroxypyrimidines
New2,HILIC,5-Oxoproline,L-Pyroglutamic acid,Pidolic acid,Pidolic acid,NA,NA,NA,NA,NA,NA,C5H7NO3,7.97,128.034768,[M-H],-1,cpd:C01879,CHEBI:18183,CHEBI:16010,TRUE,Aq,4,Mix1,180130,5-Oxoproline; Pidolic acid; Pyroglutamic acid; 5-Pyrrolidone-2-carboxylic acid; Pyroglutamate; 5-Oxo-L-proline; L-Pyroglutamic acid; L-5-Pyrrolidone-2-carboxylic acid,(2S)-5-oxopyrrolidine-2-carboxylic acid,ODHCTXKNWHHXJC-VKHMYHEASA-N,C1CC(=O)NC1C(=O)O,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Amino_acids_peptides_and_analogues; level 5: Amino_acids_and_derivatives; level 6: Alpha_amino_acids_and_derivatives; level 7: Alpha_amino_acids_and_derivatives; level 8: Alpha_amino_acids_and_derivatives
New2,HILIC,5-Oxoproline,L-Pyroglutamic acid,Pidolic acid,Pidolic acid,NA,NA,NA,NA,NA,NA,C5H7NO3,7.97,130.050419,[M+H],1,cpd:C01879,CHEBI:18183,CHEBI:16010,FALSE,Aq,4,Mix1,180130,5-Oxoproline; Pidolic acid; Pyroglutamic acid; 5-Pyrrolidone-2-carboxylic acid; Pyroglutamate; 5-Oxo-L-proline; L-Pyroglutamic acid; L-5-Pyrrolidone-2-carboxylic acid,(2S)-5-oxopyrrolidine-2-carboxylic acid,ODHCTXKNWHHXJC-VKHMYHEASA-N,C1CC(=O)NC1C(=O)O,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Amino_acids_peptides_and_analogues; level 5: Amino_acids_and_derivatives; level 6: Alpha_amino_acids_and_derivatives; level 7: Alpha_amino_acids_and_derivatives; level 8: Alpha_amino_acids_and_derivatives
Sterol,RP,7-Dehydrocholesterol,7-dehydrocholesterol,7-DHC,Dehydrocholesterol,50 - 5000,1.065,11.7,<0.5 - 5000,0.814,4.5,C27H44O,13.89,367.336475,[M-OH],1,cpd:C01164,NA,CHEBI:17759,TRUE,Org,0.25,NA,160401,"7-Dehydrocholesterol; Provitamin D3; Cholesta-5,7-dien-3beta-ol","(3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol",UCTLRSWJYQTBFZ-DDPQNLDTSA-N,CC(C)CCCC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C,NA
Phytohormone,RP,Abscisic acid,Abscisic Acid,Abscisic acid,Abscisic acid,5 - >10000,1,4.3,50 - >10000,0.828,1.8,C15H20O4,6.7,247.13342,[M-OH],1,cpd:C06082,NA,CHEBI:2365,TRUE,Aq,0.25,NA,160401,Abscisate; Abscisic acid; (+)-Abscisic acid; ABA,"(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid",JLIDBLDQVAYHNE-YKALOCIXSA-N,CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C,NA
Co-enzyme A,HILIC,Acetoacetyl-CoA,Acetoacetyl CoA,Acetoacetyl CoA,Acetoacetyl CoA,100 - >10000,dl,dl,100 - >10000,0.055,69.1,C25H40N7O18P3S,10.6,850.128524,[M-H],-1,cpd:C00332,NA,CHEBI:15345,TRUE,Aq,4,Mix1,160401,Acetoacetyl-CoA; Acetoacetyl coenzyme A; 3-Acetoacetyl-CoA,"S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-oxobutanethioate",OJFDKHTZOUZBOS-CITAKDKDSA-N,CC(=O)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,kingdom: Organic_compounds; superclass: Lipids_and_lipid-like_molecules; class: Fatty_Acyls; subclass: Fatty_acyl_thioesters; level 5: Acyl_CoAs; level 6: 3-oxo-acyl_CoAs; level 7: 3-oxo-acyl_CoAs; level 8: 3-oxo-acyl_CoAs
Lignin,RP,Acetosyringone,Acetosyringone,Acetosyringone,Acetosyringone,50 - >10000,1.044,12.1,500 - >10000,0.905,6.5,C10H12O4,5.765,197.081385,[M+H],1,cpd:C10664,NA,CHEBI:2404,TRUE,Aq,0.25,NA,160401,Acetosyringone,"1-(4-hydroxy-3,5-dimethoxyphenyl)ethanone",OJOBTAOGJIWAGB-UHFFFAOYSA-N,CC(=O)C1=CC(=C(C(=C1)OC)O)OC,NA
Lignin,RP,Acetovanillone,Acetovanillone,Acetovanillone,Acetovanillone,50 - >10000,1.03,12.2,50 - >10000,0.792,3.6,C9H10O3,5.38,167.07082,[M+H],1,cpd:C11380,NA,CHEBI:2781,TRUE,Aq,0.25,NA,160401,Apocynin; Acetovanillone,1-(4-hydroxy-3-methoxyphenyl)ethanone,DFYRUELUNQRZTB-UHFFFAOYSA-N,CC(=O)C1=CC(=C(C=C1)O)OC,NA
New4,HILIC,Acetylcholine,Acetylcholine,Acetylcholine,Acetylcholine,NA,NA,NA,NA,NA,NA,C7H16NO2,13.37,146.118104,[M],1,cpd:C01996,NA,CHEBI:15355,TRUE,Aq,4,Mix2,190514,Acetylcholine; O-Acetylcholine,2-acetyloxyethyl(trimethyl)azanium,OIPILFWXSMYKGL-UHFFFAOYSA-N,CC(=O)OCC[N+](C)(C)C,kingdom: Organic_compounds; superclass: Organic_nitrogen_compounds; class: Organonitrogen_compounds; subclass: Quaternary_ammonium_salts; level 5: Cholines; level 6: Acyl_cholines; level 7: Acyl_cholines; level 8: Acyl_cholines
Co-enzyme A,HILIC,Acetyl-CoA,Acetyl CoA,Acetyl-CoA,Acetyl CoA,20 - >10000,0.692,17.5,<10 - >10000,0.955,17.6,C23H38N7O17P3S,10.84,808.117959,[M-H],-1,cpd:C00024,NA,CHEBI:15351,TRUE,Aq,4,Mix1,160401,Acetyl-CoA; Acetyl coenzyme A,"S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] ethanethioate",ZSLZBFCDCINBPY-ZSJPKINUSA-N,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,kingdom: Organic_compounds; superclass: Lipids_and_lipid-like_molecules; class: Fatty_Acyls; subclass: Fatty_acyl_thioesters; level 5: Acyl_CoAs; level 6: Acyl_CoAs; level 7: Acyl_CoAs; level 8: Acyl_CoAs
Internal Standard,HILIC,"Acetyl-CoA, 13C2","Acetyl CoA, 13C2","Acetyl-CoA, 13C2",Acetyl CoA 13C2,NA,NA,NA,NA,NA,NA,C21C(13)2H38N7O17P3S,10.84,810.1252,[M-H],-1,NA,NA,NA,TRUE,Aq,1,NA,160401,NA,NA,NA,NA,NA
New6,HILIC,Acetylglycine,Acetylglycine,Acetylglycine,Acetylglycine,NA,NA,NA,NA,NA,NA,C4H7NO3,7.81,116.034769,[M-H],-1,NA,NA,CHEBI:40410,TRUE,Aq,5,Mix1,190715,NA,2-acetamidoacetic acid,OKJIRPAQVSHGFK-UHFFFAOYSA-N,CC(=O)NCC(=O)O,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Amino_acids_peptides_and_analogues; level 5: Amino_acids_and_derivatives; level 6: Alpha_amino_acids_and_derivatives; level 7: N-acyl-alpha_amino_acids_and_derivatives; level 8: N-acyl-alpha_amino_acids
Nucleic Acid,HILIC,Adenine,Adenine,Adenine,Adenine,NA,NA,NA,NA,NA,NA,C5H5N5,4.72,136.06232,[M+H],1,cpd:C00147,NA,CHEBI:16708,TRUE,Aq,4,Mix1,160401,Adenine; 6-Aminopurine,7H-purin-6-amine,GFFGJBXGBJISGV-UHFFFAOYSA-N,C1=NC2=NC=NC(=C2N1)N,kingdom: Organic_compounds; superclass: Organoheterocyclic_compounds; class: Imidazopyrimidines; subclass: Purines_and_purine_derivatives; level 5: 6-aminopurines; level 6: 6-aminopurines; level 7: 6-aminopurines; level 8: 6-aminopurines
Nucleic Acid,HILIC,Adenine,Adenine,Adenine,Adenine,100 - >10000,0.952,22.9,<10 - 1000,1.107,6.1,C5H5N5,4.72,134.0462,[M-H],-1,cpd:C00147,NA,CHEBI:16708,FALSE,Aq,4,Mix1,160401,Adenine; 6-Aminopurine,7H-purin-6-amine,GFFGJBXGBJISGV-UHFFFAOYSA-N,C1=NC2=NC=NC(=C2N1)N,kingdom: Organic_compounds; superclass: Organoheterocyclic_compounds; class: Imidazopyrimidines; subclass: Purines_and_purine_derivatives; level 5: 6-aminopurines; level 6: 6-aminopurines; level 7: 6-aminopurines; level 8: 6-aminopurines
Internal Standard,HILIC,"Adenine, 15N2","Adenine, 15N2","Adenine, 15N2",Adenine 15N2,NA,NA,NA,NA,NA,NA,C5H5N(15)2N3,4.64,138.0564,[M+H],1,NA,NA,NA,TRUE,Aq,1,NA,190514,NA,NA,NA,NA,NA
Nucleoside,HILIC,Adenosine,Adenosine,Adenosine,Adenosine,NA,NA,NA,NA,NA,NA,C10H13N5O4,4.46,268.10458,[M+H],1,cpd:C00212,NA,CHEBI:16335,TRUE,Aq,4,Mix2,160401,Adenosine,"(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol",OIRDTQYFTABQOQ-KQYNXXCUSA-N,C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N,kingdom: Organic_compounds; superclass: Nucleosides_nucleotides_and_analogues; class: Purine_nucleosides; subclass: Purine_nucleosides; level 5: Purine_nucleosides; level 6: Purine_nucleosides; level 7: Purine_nucleosides; level 8: Purine_nucleosides
Nucleoside,HILIC,Adenosine,Adenosine,Adenosine,Adenosine,500 - >10000,0.836,12.1,100 - >10000,0.811,22.1,C10H13N5O4,4.46,266.08948,[M-H],-1,cpd:C00212,NA,CHEBI:16335,FALSE,Aq,4,Mix2,160401,Adenosine,"(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol",OIRDTQYFTABQOQ-KQYNXXCUSA-N,C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N,kingdom: Organic_compounds; superclass: Nucleosides_nucleotides_and_analogues; class: Purine_nucleosides; subclass: Purine_nucleosides; level 5: Purine_nucleosides; level 6: Purine_nucleosides; level 7: Purine_nucleosides; level 8: Purine_nucleosides
Energy charge,HILIC,Adenosine diphosphate,ADP,ADP,Adenosine diphosphate,100 - >10000,0.23,26.4,100 - >10000,1.108,17,C10H15N5O10P2,12.09,426.021596,[M-H],-1,cpd:C00008,NA,CHEBI:16761,TRUE,Aq,4,Mix2,160401,ADP; Adenosine 5'-diphosphate,"[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate",XTWYTFMLZFPYCI-KQYNXXCUSA-N,C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N,kingdom: Organic_compounds; superclass: Nucleosides_nucleotides_and_analogues; class: Purine_nucleotides; subclass: Purine_ribonucleotides; level 5: Purine_ribonucleoside_diphosphates; level 6: Purine_ribonucleoside_diphosphates; level 7: Purine_ribonucleoside_diphosphates; level 8: Purine_ribonucleoside_diphosphates
Energy charge,HILIC,Adenosine monophosphate,AMP,AMP,Adenosine monophosphate,100 - >10000,0.813,11.2,100 - >10000,1.035,8.4,C10H14N5O7P,11.585,346.055262,[M-H],-1,cpd:C00020,NA,CHEBI:16027,TRUE,Aq,4,Mix2,160401,AMP; Adenosine 5'-monophosphate; Adenylic acid; Adenylate; 5'-AMP; 5'-Adenylic acid; 5'-Adenosine monophosphate; Adenosine 5'-phosphate,"[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate",UDMBCSSLTHHNCD-KQYNXXCUSA-N,C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O)N,kingdom: Organic_compounds; superclass: Nucleosides_nucleotides_and_analogues; class: Purine_nucleotides; subclass: Purine_ribonucleotides; level 5: Purine_ribonucleoside_monophosphates; level 6: Purine_ribonucleoside_monophosphates; level 7: Purine_ribonucleoside_monophosphates; level 8: Purine_ribonucleoside_monophosphates
Energy charge,HILIC,Adenosine triphosphate,ATP,ATP,Adenosine triphosphate,500 - >10000,0.209,75.8,100 - >10000,3.608,23.1,C10H16N5O13P3,15.35,505.987929,[M-H],-1,cpd:C00002,NA,CHEBI:15422,TRUE,Aq,4,Mix2,160401,ATP; Adenosine 5'-triphosphate,"[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate",ZKHQWZAMYRWXGA-KQYNXXCUSA-N,C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N,kingdom: Organic_compounds; superclass: Nucleosides_nucleotides_and_analogues; class: Purine_nucleotides; subclass: Purine_ribonucleotides; level 5: Purine_ribonucleoside_triphosphates; level 6: Purine_ribonucleoside_triphosphates; level 7: Purine_ribonucleoside_triphosphates; level 8: Purine_ribonucleoside_triphosphates
Vitamin B12,RP,Adenosylcobalamin,Coenzyme B12,Adenosyl B12,Adenosylcobalamin,50 - >10000,2.774,5.5,5 - >10000,1.06,2.6,C72H100CoN18O17P,5.4,790.3367,[2M+H],2,cpd:C00194,NA,CHEBI:18408,TRUE,Aq,0.25,NA,160401,"Cobamide coenzyme; Adenosylcobalamin; Adenosylcob(III)alamin; Deoxyadenosylcobalamin; Cobamamide; Vitamin B12 coenzyme; 5,6-Dimethylbenzimidazolyl-5-deoxyadenosyl-cobamide; (5'-Deoxy-5'-adenosyl)cobamide coenzyme; (5,6-Dimethylbenzimidazolyl)cobamide coenzyme; alpha-(5,6-Dimethylbenzimidazolyl)cobamide coenzyme; 5'-Deoxy-5'-adenosylcobalamin; 5'-Deoxy-5'-adenosyl vitamin B12; 5'-Deoxy-5'-adenosyl-5,6-dimethylbenzimidazolylcobamide; 5,6-Dimethylbenzimidazolyl-Co-5'-deoxy-5'-adenosylcobamide; Calomide; Cobalamin coenzyme; Coenzyme B12; DMBC coenzyme; Dibencozide; Funacomide","(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-methanidyloxolane-3,4-diol;cobalt;[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]propan-2-yl] phosphate",DFDCDQDATCDZSO-OUCXYWSSSA-L,CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[CH2-]C1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O.[Co],NA
New2,RP,Agmatine,Agmatine,Agmatine,Agmatine,NA,NA,NA,NA,NA,NA,C5H14N4,0.62,131.129671,[M+H],1,cpd:C00179,NA,CHEBI:17431,TRUE,Aq,0.5,NA,180130,Agmatine; (4-Aminobutyl) guanidine,2-(4-aminobutyl)guanidine,QYPPJABKJHAVHS-UHFFFAOYSA-N,C(CCN=C(N)N)CN,NA
New3,HILIC,Allopurinol,Allopurinol,Allopurinol,Allopurinol,NA,NA,NA,NA,NA,NA,C5H4N4O,4.16,137.046336,[M+H],1,NA,NA,CHEBI:40279,FALSE,Aq,4,Mix2,180701,NA,"1,5-dihydropyrazolo[3,4-d]pyrimidin-4-one",OFCNXPDARWKPPY-UHFFFAOYSA-N,C1=NNC2=C1C(=O)NC=N2,kingdom: Organic_compounds; superclass: Organoheterocyclic_compounds; class: Pyrazolopyrimidines; subclass: Pyrazolo[34-d]pyrimidines; level 5: Pyrazolo[34-d]pyrimidines; level 6: Pyrazolo[34-d]pyrimidines; level 7: Pyrazolo[34-d]pyrimidines; level 8: Pyrazolo[34-d]pyrimidines
New3,HILIC,Allopurinol,Allopurinol,Allopurinol,Allopurinol,NA,NA,NA,NA,NA,NA,C5H4N4O,4.16,135.030686,[M-H],-1,NA,NA,CHEBI:40279,TRUE,Aq,4,Mix2,180701,NA,"1,5-dihydropyrazolo[3,4-d]pyrimidin-4-one",OFCNXPDARWKPPY-UHFFFAOYSA-N,C1=NNC2=C1C(=O)NC=N2,kingdom: Organic_compounds; superclass: Organoheterocyclic_compounds; class: Pyrazolopyrimidines; subclass: Pyrazolo[34-d]pyrimidines; level 5: Pyrazolo[34-d]pyrimidines; level 6: Pyrazolo[34-d]pyrimidines; level 7: Pyrazolo[34-d]pyrimidines; level 8: Pyrazolo[34-d]pyrimidines
New3,RP,Allopurinol,Allopurinol,Allopurinol,Allopurinol,NA,NA,NA,NA,NA,NA,C5H4N4O,1.27,137.046336,[M+H],1,NA,NA,CHEBI:40279,FALSE,Aq,0.25,NA,180701,NA,"1,5-dihydropyrazolo[3,4-d]pyrimidin-4-one",OFCNXPDARWKPPY-UHFFFAOYSA-N,C1=NNC2=C1C(=O)NC=N2,kingdom: Organic_compounds; superclass: Organoheterocyclic_compounds; class: Pyrazolopyrimidines; subclass: Pyrazolo[34-d]pyrimidines; level 5: Pyrazolo[34-d]pyrimidines; level 6: Pyrazolo[34-d]pyrimidines; level 7: Pyrazolo[34-d]pyrimidines; level 8: Pyrazolo[34-d]pyrimidines
Vitamin (fat soluble),RP,alpha-Tocopherol,Tocopherol (Vit E),Vit E,Vitamin E,500 - >10000,0.473,33,5 - >10000,0.634,4.6,C29H50O2,14.725,431.388905,[M+H],1,cpd:C02477,CHEBI:18145,CHEBI:22470,TRUE,Org,0.25,NA,160401,alpha-Tocopherol; Vitamin E,"(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol",GVJHHUAWPYXKBD-IEOSBIPESA-N,CC1=C(C2=C(CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C(=C1O)C)C,NA
Internal Standard,RP,"alpha-Tocopherol, 2H6","Alpha-Tocopherol, D6","alpha-Tocopherol, 2H6",alpha Tocopherol 2H6,NA,NA,NA,NA,NA,NA,C29D6H44O2,14.725,436.4182,[M+H],1,NA,NA,NA,TRUE,Org,5,NA,170301,NA,NA,NA,NA,NA
Vitamin (fat soluble),RP,alpha-Tocotrienol,Tocotrienol,a-Tocotrienol,alpha Tocotrienal,2500 - >10000,0.452,31.8,5 - >10000,0.702,2.8,C29H44O2,13.88,425.341955,[M+H],1,cpd:C14153,NA,CHEBI:33270,TRUE,Org,0.25,NA,160401,alpha-Tocotrienol,"(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol",RZFHLOLGZPDCHJ-XZXLULOTSA-N,CC1=C(C2=C(CCC(O2)(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(=C1O)C)C,NA
Sulfur,HILIC,Amino Propanesulfonic Acid,Amino Propanesulfonic Acid,APA,Amino Propanesulfonic Acid,NA,NA,NA,NA,NA,NA,C3H9NO3S,11.49,138.022491,[M-H],-1,NA,NA,NA,TRUE,Aq,4,Mix2,160401,NA,3-aminopropane-1-sulfonate,SNKZJIOFVMKAOJ-UHFFFAOYSA-M,C(CN)CS(=O)(=O)[O-],kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Organic_sulfonic_acids_and_derivatives; subclass: Organosulfonic_acids_and_derivatives; level 5: Organosulfonic_acids; level 6: Organosulfonic_acids; level 7: Organosulfonic_acids; level 8: Organosulfonic_acids
Internal Standard,HILIC,"AMP, 15N5","Adenosine Monophosphate, 15N5","AMP, 15N5",AMP 15N5,NA,NA,NA,NA,NA,NA,C10H13N(15)5O7P,11.585,351.0411,[M-H],-1,NA,NA,NA,TRUE,Aq,5,NA,170301,NA,NA,NA,NA,NA
New5,HILIC,Anserine,Anserine,Anserine,Anserine,NA,NA,NA,NA,NA,NA,C10H16N4O3,8.55,241.130066,[M+H],1,cpd:C01262,NA,CHEBI:18323,TRUE,Aq,4,Mix2,190514,beta-Alanyl-N(pi)-methyl-L-histidine; Anserine,(2S)-2-(3-aminopropanoylamino)-3-(3-methylimidazol-4-yl)propanoic acid,MYYIAHXIVFADCU-QMMMGPOBSA-N,CN1C=NC=C1CC(C(=O)O)NC(=O)CCN,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Peptidomimetics; subclass: Hybrid_peptides; level 5: Hybrid_peptides; level 6: Hybrid_peptides; level 7: Hybrid_peptides; level 8: Hybrid_peptides
New5,HILIC,Anserine,Anserine,Anserine,Anserine,NA,NA,NA,NA,NA,NA,C10H16N4O3,8.55,239.114416,[M-H],-1,cpd:C01262,NA,CHEBI:18323,FALSE,Aq,4,Mix2,190514,beta-Alanyl-N(pi)-methyl-L-histidine; Anserine,(2S)-2-(3-aminopropanoylamino)-3-(3-methylimidazol-4-yl)propanoic acid,MYYIAHXIVFADCU-QMMMGPOBSA-N,CN1C=NC=C1CC(C(=O)O)NC(=O)CCN,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Peptidomimetics; subclass: Hybrid_peptides; level 5: Hybrid_peptides; level 6: Hybrid_peptides; level 7: Hybrid_peptides; level 8: Hybrid_peptides
Fatty Acid,RP,Arachidonic acid,Arachidonic Acid,ARA,Arachidonic acid,2500 - >10000,2.621,25.5,50 - >10000,2.864,19.4,C20H32O2,12.15,305.248055,[M+H],1,cpd:C00219,NA,CHEBI:15843,TRUE,Org,0.25,NA,160401,"Arachidonate; Arachidonic acid; (5Z,8Z,11Z,14Z)-Icosatetraenoic acid; cis-5,8,11,14-Eicosatetraenoic acid","(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid",YZXBAPSDXZZRGB-DOFZRALJSA-N,CCCCCC=CCC=CCC=CCC=CCCCC(=O)O,NA
Internal Standard,RP,"Arachidonic acid, 2H8","Arachiodonic Acid, D8","Arachidonic acid, 2H8",Arachidonic acid 2H8,NA,NA,NA,NA,NA,NA,C20D8H24O2,12.15,313.2977,[M+H],1,NA,NA,NA,TRUE,Org,20,NA,160401,NA,NA,NA,NA,NA
New3,HILIC,Arsenobetaine,Arsenobetaine,Arsenobetaine,Arsenobetaine,NA,NA,NA,NA,NA,NA,C5H11AsO2,7.06,179.005326,[M+H],1,cpd:C19331,NA,CHEBI:82392,TRUE,Aq,4,Mix2,180701,Arsenobetaine,2-trimethylarsoniumylacetate,SPTHHTGLGVZZRH-UHFFFAOYSA-N,C[As+](C)(C)CC(=O)[O-],kingdom: Organic_compounds; superclass: Organometallic_compounds; class: Organometalloid_compounds; subclass: Organoarsenic_compounds; level 5: Tetraorganoarsonium_salts; level 6: Tetraorganoarsonium_salts; level 7: Tetraorganoarsonium_salts; level 8: Tetraorganoarsonium_salts
New3,RP,Arsenobetaine,Arsenobetaine,Arsenobetaine,Arsenobetaine,NA,NA,NA,NA,NA,NA,C5H11AsO2,0.72,179.005326,[M+H],1,cpd:C19331,NA,CHEBI:82392,FALSE,Aq,NA,NA,180701,Arsenobetaine,2-trimethylarsoniumylacetate,SPTHHTGLGVZZRH-UHFFFAOYSA-N,C[As+](C)(C)CC(=O)[O-],kingdom: Organic_compounds; superclass: Organometallic_compounds; class: Organometalloid_compounds; subclass: Organoarsenic_compounds; level 5: Tetraorganoarsonium_salts; level 6: Tetraorganoarsonium_salts; level 7: Tetraorganoarsonium_salts; level 8: Tetraorganoarsonium_salts
Internal Standard,HILIC,"Arsenobetaine, 13C2","Arsenobetaine, 13C2","Arsenobetaine, 13C2",Arsenobetaine 13C2,NA,NA,NA,NA,NA,NA,C(13)2C3H12AsO2,7.24,181.0114,[M+H],1,NA,NA,NA,TRUE,Aq,1,NA,190715,NA,NA,NA,NA,NA
Vitamin,RP,Ascorbic acid,Vitamin C,Vit C,Ascorbic acid,NA,NA,NA,NA,NA,NA,C6H8O6,0.8,NA,NA,-1,cpd:C00072,NA,CHEBI:29073,TRUE,Aq,1,NA,160401,Ascorbate; Ascorbic acid; L-Ascorbate; L-Ascorbic acid; Vitamin C,NA,NA,NA,NA
New3,HILIC,beta-Alanine,beta-Alanine,b-Alanine,beta Alanine,NA,NA,NA,NA,NA,NA,C3H7NO2,11.39,90.055504,[M+H],1,cpd:C00099,CHEBI:NA,CHEBI:16958,TRUE,Aq,4,Mix2,180701,beta-Alanine; 3-Aminopropionic acid; 3-Aminopropanoate,3-aminopropanoic acid,UCMIRNVEIXFBKS-UHFFFAOYSA-N,C(CN)C(=O)O,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Amino_acids_peptides_and_analogues; level 5: Amino_acids_and_derivatives; level 6: Beta_amino_acids_and_derivatives; level 7: Beta_amino_acids_and_derivatives; level 8: Beta_amino_acids_and_derivatives
New4,HILIC,beta-Alaninebetaine,Trimethylammonium Propionate (TMAP),TMAP,TMAP,NA,NA,NA,NA,NA,NA,C6H13NO2,9.38,132.1018,[M+H],1,cpd:C08263,NA,CHEBI:28825,TRUE,Aq,4,Mix2,190514,beta-Alaninebetaine; beta-Alanine betaine; Propiobetaine; Trimethylalanine; Methylbetaine,3-(trimethylazaniumyl)propanoate,ACZVSMNFVFBOTM-UHFFFAOYSA-N,C[N+](C)(C)CCC(=O)[O-],kingdom: Organic_compounds; superclass: Organic_nitrogen_compounds; class: Organonitrogen_compounds; subclass: Quaternary_ammonium_salts; level 5: Tetraalkylammonium_salts; level 6: Tetraalkylammonium_salts; level 7: Tetraalkylammonium_salts; level 8: Tetraalkylammonium_salts
New2,RP,beta-Apo-8'-carotenal,B-apo-8'-carotenal,Apocarotenal,Apocarotenal,NA,NA,NA,NA,NA,NA,C30H40O,14.56,417.31574,[M+H],1,NA,NA,NA,TRUE,Org,NA,NA,NA,NA,"2-(2,6,6-trimethylcyclohexen-1-yl)acetaldehyde",VHTFHZGAMYUZEP-UHFFFAOYSA-N,CC1=C(C(CCC1)(C)C)CC=O,NA
Antioxidant pigment,RP,beta-Carotene,Carotene,b-Carotene,beta Carotene,50 - >10000,3.212,23.2,5 - >10000,0.742,8.9,C40H56,16.42,536.4382,[M],1,cpd:C02094,NA,CHEBI:17579,TRUE,Org,0.25,NA,160401,beta-Carotene; all-trans-beta-Carotene,"1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene",OENHQHLEOONYIE-JLTXGRSLSA-N,CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C)C)C,NA
New2,RP,beta-Cyclocitral,B-cyclocitral,b-Cyclocitral,beta Cyclocitral,NA,NA,NA,NA,NA,NA,C10H16O,8.39,153.12794,[M+H],1,NA,NA,CHEBI:53177,TRUE,Org,NA,NA,NA,NA,"2,6,6-trimethylcyclohexene-1-carbaldehyde",MOQGCGNUWBPGTQ-UHFFFAOYSA-N,CC1=C(C(CCC1)(C)C)C=O,NA
New5,HILIC,beta-Glutamic acid,beta-Glutamic acid,b-Glutamic acid,beta Glutamic acid,NA,NA,NA,NA,NA,NA,C5H9NO4,11.9,148.060984,[M+H],1,NA,NA,NA,TRUE,Aq,4,Mix2,190514,NA,3-aminopentanedioic acid,BBJIPMIXTXKYLZ-UHFFFAOYSA-N,C(C(CC(=O)O)N)C(=O)O,kingdom: Organic_compounds; superclass: Lipids_and_lipid-like_molecules; class: Fatty_Acyls; subclass: Fatty_acids_and_conjugates; level 5: Amino_fatty_acids; level 6: Amino_fatty_acids; level 7: Amino_fatty_acids; level 8: Amino_fatty_acids
New2,RP,beta-Ionine,B-ionine,b-Ionine,beta Ionine,NA,NA,NA,NA,NA,NA,C13H20O,9.71,193.15924,[M+H],1,NA,NA,CHEBI:32325,TRUE,Org,NA,NA,NA,NA,NA,NA,NA,NA
New2,RP,beta-Ionylidene acetaldehyde,B-ionylidene-acetaldehyde,b-Ionylidene acetaldehyde,beta Ionylidene acetaldehyde,NA,NA,NA,NA,NA,NA,C15H22O,10.85,219.17489,[M+H],1,NA,NA,NA,TRUE,Org,NA,NA,NA,NA,"(2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienal",OPSSCPNCFKJCFR-ANKZSMJWSA-N,CC1=C(C(CCC1)(C)C)C=CC(=CC=O)C,NA
New3,HILIC,Betonicine,Betonicine,Betonicine,Betonicine,NA,NA,NA,NA,NA,NA,C7H13NO3,8.45,160.097369,[M+H],1,cpd:C08269,NA,CHEBI:85533,TRUE,Aq,4,Mix2,180701,(-)-Betonicine; Betonicine; trans-4-Hydroxy-L-proline betaine,"(2S,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate",MUNWAHDYFVYIKH-RITPCOANSA-N,C[N+]1(CC(CC1C(=O)[O-])O)C,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Amino_acids_peptides_and_analogues; level 5: Amino_acids_and_derivatives; level 6: Alpha_amino_acids_and_derivatives; level 7: Proline_and_derivatives; level 8: Proline_and_derivatives
Vitamin,RP,Biotin,Vitamin B7,Vit B7,Biotin,50 - >10000,0.788,5.1,5 - >10000,0.718,1.9,C10H16N2O3S,3.75,245.09599,[M+H],1,cpd:C00120,NA,CHEBI:15956,TRUE,Aq,0.25,NA,160401,Biotin; D-Biotin; Vitamin H; Coenzyme R,"5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid",YBJHBAHKTGYVGT-ZKWXMUAHSA-N,C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2,NA
New2,HILIC,Butyrylcarnitine,Butyryl-L-carnitine,Butyryl-L-carnitine,Butyrylcarnitine,NA,NA,NA,NA,NA,NA,C11H21NO4,4.47,232.154884,[M+H],1,NA,NA,CHEBI:21949,TRUE,Aq,4,Mix1,180130,NA,(3R)-3-butanoyloxy-4-(trimethylazaniumyl)butanoate,QWYFHHGCZUCMBN-SECBINFHSA-N,CCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,kingdom: Organic_compounds; superclass: Lipids_and_lipid-like_molecules; class: Fatty_Acyls; subclass: Fatty_acid_esters; level 5: Acyl_carnitines; level 6: Acyl_carnitines; level 7: Acyl_carnitines; level 8: Acyl_carnitines
New2,RP,Butyrylcarnitine,Butyryl-L-carnitine,Butyryl-L-carnitine,Butyrylcarnitine,NA,NA,NA,NA,NA,NA,C11H21NO4,1.34,232.154884,[M+H],1,NA,NA,CHEBI:21949,FALSE,Aq,0.25,NA,180130,NA,(3R)-3-butanoyloxy-4-(trimethylazaniumyl)butanoate,QWYFHHGCZUCMBN-SECBINFHSA-N,CCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,kingdom: Organic_compounds; superclass: Lipids_and_lipid-like_molecules; class: Fatty_Acyls; subclass: Fatty_acid_esters; level 5: Acyl_carnitines; level 6: Acyl_carnitines; level 7: Acyl_carnitines; level 8: Acyl_carnitines
New6,HILIC,Butyrylglycine,Butyrylglycine,Butyrylglycine,Butyrylglycine,NA,NA,NA,NA,NA,NA,C6H11NO3,2.92,144.066069,[M-H],-1,NA,NA,CHEBI:89963,TRUE,Aq,4,Mix1,190715,NA,2-(butanoylamino)acetic acid,WPSSBBPLVMTKRN-UHFFFAOYSA-N,CCCC(=O)NCC(=O)O,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Amino_acids_peptides_and_analogues; level 5: Amino_acids_and_derivatives; level 6: Alpha_amino_acids_and_derivatives; level 7: N-acyl-alpha_amino_acids_and_derivatives; level 8: N-acyl-alpha_amino_acids
Lignin,RP,Caffeic acid,Caffeic Acid,Caffeic acid,Caffeic acid,nd,nd,nd,150 - 30000,0,dl,C9H8O4,4.83,NA,NA,-1,cpd:C01197,NA,CHEBI:16433,TRUE,Aq,0.75,NA,160401,"Caffeate; Caffeic acid; 3,4-Dihydroxy-trans-cinnamate; trans-Caffeate; (2E)-3-(3,4-Dihydroxyphenyl)prop-2-enoate","(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid",QAIPRVGONGVQAS-DUXPYHPUSA-N,C1=CC(=C(C=C1C=CC(=O)O)O)O,NA
Purine,RP,Caffeine,Caffeine,Caffeine,Caffeine,5 - >10000,0.928,3.5,<0.5 - 5000,0.862,2.3,C8H10N4O2,3.85,195.088201,[M+H],1,cpd:C07481,NA,CHEBI:27732,TRUE,Aq,0.25,NA,160401,"Caffeine; 1,3,7-Trimethylxanthine","1,3,7-trimethylpurine-2,6-dione",RYYVLZVUVIJVGH-UHFFFAOYSA-N,CN1C=NC2=C1C(=O)N(C(=O)N2C)C,NA
Vitamin (fat soluble),RP,Calciferol,Vitamin D2,Vit D2,Calciferol,500 - >10000,0.409,12.7,50 - >10000,0.54,5.1,C28H44O,13.75,397.34704,[M+H],1,cpd:C05441,NA,CHEBI:28934,TRUE,Org,1,NA,160401,Vitamin D2; Ergocalciferol,NA,NA,NA,NA
Phytohormone,RP,Camalexin,Camalexin,Camalexin,Camalexin,<0.5 - >10000,0.918,2.2,<0.5 - 500,0.937,1.2,C11H8N2S,6.96,201.048645,[M+H],1,NA,NA,CHEBI:22990,TRUE,Aq,0.25,NA,160401,NA,"2-(1H-indol-3-yl)-1,3-thiazole",IYODIJVWGPRBGQ-UHFFFAOYSA-N,C1=CC=C2C(=C1)C(=CN2)C3=NC=CS3,NA
New,HILIC,Carnitine,Carnitine,Carnitine,Carnitine,NA,NA,NA,NA,NA,NA,C7H15NO3,10.21,162.113019,[M+H],1,cpd:C00487,NA,CHEBI:17126,TRUE,Aq,1,Mix1,170331,Carnitine; gamma-Trimethyl-hydroxybutyrobetaine; 3-Hydroxy-4-trimethylammoniobutanoate,3-hydroxy-4-(trimethylazaniumyl)butanoate,PHIQHXFUZVPYII-UHFFFAOYSA-N,C[N+](C)(C)CC(CC(=O)[O-])O,kingdom: Organic_compounds; superclass: Organic_nitrogen_compounds; class: Organonitrogen_compounds; subclass: Quaternary_ammonium_salts; level 5: Carnitines; level 6: Carnitines; level 7: Carnitines; level 8: Carnitines
New5,HILIC,Carnosine,Carnosine,Carnosine,Carnosine,NA,NA,NA,NA,NA,NA,C9H14N4O3,10.47,227.114416,[M+H],1,cpd:C00386,NA,CHEBI:15727,TRUE,Aq,4,Mix2,190514,Carnosine; Nalpha-(beta-alanyl)-L-histidine,(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid,CQOVPNPJLQNMDC-ZETCQYMHSA-N,C1=C(NC=N1)CC(C(=O)O)NC(=O)CCN,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Peptidomimetics; subclass: Hybrid_peptides; level 5: Hybrid_peptides; level 6: Hybrid_peptides; level 7: Hybrid_peptides; level 8: Hybrid_peptides
New5,HILIC,Carnosine,Carnosine,Carnosine,Carnosine,NA,NA,NA,NA,NA,NA,C9H14N4O3,10.47,225.098766,[M-H],-1,cpd:C00386,NA,CHEBI:15727,FALSE,Aq,4,Mix2,190514,Carnosine; Nalpha-(beta-alanyl)-L-histidine,(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid,CQOVPNPJLQNMDC-ZETCQYMHSA-N,C1=C(NC=N1)CC(C(=O)O)NC(=O)CCN,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Peptidomimetics; subclass: Hybrid_peptides; level 5: Hybrid_peptides; level 6: Hybrid_peptides; level 7: Hybrid_peptides; level 8: Hybrid_peptides
Amino sugar,HILIC,Chitobiose,Chitobiose,Chitobiose,Chitobiose,100 - >10000,0.434,25.7,<10 - >10000,0.299,20.1,C16H28N2O11,10.21,425.177138,[M+H],1,cpd:C01674,NA,CHEBI:28681,TRUE,Aq,4,Mix2,160401,"Chitobiose; Diacetylchitobiose; N,N'-Diacetylchitobiose","N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide",PLJAKLUDUPBLGD-VLWZLFBZSA-N,CC(=O)NC1C(C(C(OC1OC(C(CO)O)C(C(C=O)NC(=O)C)O)CO)O)O,kingdom: Organic_compounds; superclass: Organic_oxygen_compounds; class: Organooxygen_compounds; subclass: Carbohydrates_and_carbohydrate_conjugates; level 5: Aminosaccharides; level 6: N-acyl-alpha-hexosamines; level 7: N-acyl-alpha-hexosamines; level 8: N-acyl-alpha-hexosamines
Sterol,RP,Cholesterol,Cholesterol,Cholesterol,Cholesterol,NA,NA,NA,NA,NA,NA,C27H46O,8.5,387.36269,[M+H],1,cpd:C00187,NA,CHEBI:16113,TRUE,Org,NA,NA,NA,Cholesterol; Cholest-5-en-3beta-ol,"(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol",HVYWMOMLDIMFJA-DPAQBDIFSA-N,CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C,NA
Vitamin (B-like),HILIC,Choline,Choline,Choline,Choline,100 - >10000,0.998,32.7,20 - >10000,0.782,11.6,C5H14NO,15.265,104.107539,[M],1,cpd:C00114,NA,CHEBI:15354,TRUE,Aq,4,Mix1,160401,Choline; Bilineurine,2-hydroxyethyl(trimethyl)azanium,OEYIOHPDSNJKLS-UHFFFAOYSA-N,C[N+](C)(C)CCO,kingdom: Organic_compounds; superclass: Organic_nitrogen_compounds; class: Organonitrogen_compounds; subclass: Quaternary_ammonium_salts; level 5: Cholines; level 6: Cholines; level 7: Cholines; level 8: Cholines
Vitamin (B-like),RP,Choline,Choline,Choline,Choline,<0.5 - >10000,0.172,2.7,<0.5 - 5000,0.136,1.8,C5H14NO,0.69,104.107539,[M],1,cpd:C00114,NA,CHEBI:15354,FALSE,Aq,0.25,NA,160401,Choline; Bilineurine,2-hydroxyethyl(trimethyl)azanium,OEYIOHPDSNJKLS-UHFFFAOYSA-N,C[N+](C)(C)CCO,kingdom: Organic_compounds; superclass: Organic_nitrogen_compounds; class: Organonitrogen_compounds; subclass: Quaternary_ammonium_salts; level 5: Cholines; level 6: Cholines; level 7: Cholines; level 8: Cholines
Organic Acid,HILIC,cis-Aconitic acid,Aconitic Acid,Aconitic acid,Aconitic acid,500 - 1000,1.196,22.6,<10 - 1000,1.175,15.5,C6H6O6,14.21,173.008615,[M-H],-1,cpd:C00417,CHEBI:16383,CHEBI:32805,TRUE,Aq,4,Mix1,160401,cis-Aconitate; cis-Aconitic acid,"(Z)-prop-1-ene-1,2,3-tricarboxylic acid",GTZCVFVGUGFEME-IWQZZHSRSA-N,C(C(=CC(=O)O)C(=O)O)C(=O)O,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Tricarboxylic_acids_and_derivatives; level 5: Tricarboxylic_acids_and_derivatives; level 6: Tricarboxylic_acids_and_derivatives; level 7: Tricarboxylic_acids_and_derivatives; level 8: Tricarboxylic_acids_and_derivatives
Organic Acid,HILIC,Citric acid,Citric Acid,Citric acid,Citric acid,500 - >10000,1.136,25,100 - >10000,0.934,6.9,C6H8O7,15.65,191.01918,[M-H],-1,cpd:C00158,CHEBI:16947,CHEBI:30769,TRUE,Aq,4,Mix2,160401,"Citrate; Citric acid; 2-Hydroxy-1,2,3-propanetricarboxylic acid; 2-Hydroxytricarballylic acid","2-hydroxypropane-1,2,3-tricarboxylic acid",KRKNYBCHXYNGOX-UHFFFAOYSA-N,C(C(=O)O)C(CC(=O)O)(C(=O)O)O,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Tricarboxylic_acids_and_derivatives; level 5: Tricarboxylic_acids_and_derivatives; level 6: Tricarboxylic_acids_and_derivatives; level 7: Tricarboxylic_acids_and_derivatives; level 8: Tricarboxylic_acids_and_derivatives
New,HILIC,Citrulline,Citrulline,Citrulline,Citrulline,NA,NA,NA,NA,NA,NA,C6H13N3O3,12.21,176.103517,[M+H],1,cpd:C00327,NA,CHEBI:16349,TRUE,Aq,4,Mix1,170331,L-Citrulline; 2-Amino-5-ureidovaleric acid; Citrulline,(2S)-2-amino-5-(carbamoylamino)pentanoic acid,RHGKLRLOHDJJDR-BYPYZUCNSA-N,C(CC(C(=O)O)N)CNC(=O)N,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Amino_acids_peptides_and_analogues; level 5: Amino_acids_and_derivatives; level 6: Alpha_amino_acids_and_derivatives; level 7: Alpha_amino_acids; level 8: L-alpha-amino_acids
Quinone,RP,Coenzyme Q1,Coenzyme Q1,Coenzyme Q1,Coenzyme Q1,50 - >10000,1.283,2.9,<0.5 - >10000,1.029,3.8,C14H18O4,9.35,251.128335,[M+H],1,NA,NA,CHEBI:46234,TRUE,Aq,0.25,NA,160401,NA,"2,3-dimethoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione",SOECUQMRSRVZQQ-UHFFFAOYSA-N,CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)C,NA
Quinone,RP,Coenzyme Q10,Coenzyme Q10,Coenzyme Q10,Coenzyme Q10,50 - >10000,13.29,15.3,5 - >10000,0.933,5.1,C59H90O4,16.61,863.691735,[M+H],1,cpd:C11378,NA,CHEBI:46245,TRUE,Org,0.25,NA,160401,Ubiquinone-10; Ubidecarenone; Coenzyme Q10,"2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione",ACTIUHUUMQJHFO-UPTCCGCDSA-N,CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C,NA
Organic Acid - nitrogenous,HILIC,Creatine,Creatine,Creatine,Creatine,20 - >10000,0.945,8.4,<10 - 1000,0.816,3.5,C4H9N3O2,11.34,132.077302,[M+H],1,cpd:C00300,NA,CHEBI:16919,TRUE,Aq,4,Mix1,160401,Creatine; alpha-Methylguanidino acetic acid; Methylglycocyamine,2-[carbamimidoyl(methyl)amino]acetic acid,CVSVTCORWBXHQV-UHFFFAOYSA-N,CN(CC(=O)O)C(=N)N,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Amino_acids_peptides_and_analogues; level 5: Amino_acids_and_derivatives; level 6: Alpha_amino_acids_and_derivatives; level 7: Alpha_amino_acids_and_derivatives; level 8: Alpha_amino_acids_and_derivatives
Co-enzyme A,HILIC,Crotonoyl-CoA,Crotonyl CoA,Crotonoyl-CoA,Crotonoyl CoA,100 - >10000,0.444,19.8,100 - >10000,0.761,16.8,C25H40N7O17P3S,8.45,834.133609,[M-H],-1,cpd:C00877,NA,CHEBI:15473,TRUE,Aq,4,Mix1,160401,Crotonoyl-CoA; Crotonyl-CoA; 2-Butenoyl-CoA; trans-But-2-enoyl-CoA; But-2-enoyl-CoA; (E)-But-2-enoyl-CoA,"S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (E)-but-2-enethioate",KFWWCMJSYSSPSK-PAXLJYGASA-N,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,kingdom: Organic_compounds; superclass: Lipids_and_lipid-like_molecules; class: Fatty_Acyls; subclass: Fatty_acyl_thioesters; level 5: Enoyl_CoAs; level 6: 2-enoyl_CoAs; level 7: 2-enoyl_CoAs; level 8: 2-enoyl_CoAs
Vitamin B12,RP,Cyanocobalamin,RP B12,Cyano B12,Cyanocobalamin,50 - >10000,1.129,6.4,<0.5 - 5000,0.878,4.8,C63H88CoN14O14P,5.02,678.2894,[2M+H],2,cpd:C02823,NA,CHEBI:17439,TRUE,Aq,0.25,NA,160401,Cyanocobalamin; Cyanocob(III)alamin; Dicopac; Vitamin B12 complex,"cobalt(3+);[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,5Z,7S,10Z,12S,13S,15Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-24-id-3-yl]propanoylamino]propan-2-yl] phosphate;cyanide",FDJOLVPMNUYSCM-WZHZPDAFSA-L,CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=C(C7=NC(=CC8=NC(=C(C4=N5)C)C(C8(C)C)CCC(=O)N)C(C7(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],NA
New,HILIC,"Cys-Gly, oxidized",Cys-Gly oxidized,Cys-Gly oxidized,Cys Gly oxidized,NA,NA,NA,NA,NA,NA,C10H18N4O6S2,11.85,355.074605,[M+H],1,NA,NA,NA,TRUE,Aq,4,Mix1,170331,NA,2-[[2-amino-3-[[2-amino-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]acetic acid,KDJVKDYFFTWHBO-UHFFFAOYSA-N,C(C(C(=O)NCC(=O)O)N)SSCC(C(=O)NCC(=O)O)N,NA
Nucleoside,HILIC,Cytidine,Cytidine,Cytidine,Cytidine,100 - >10000,0.348,18.4,100 - 1000,0.518,7.7,C9H13N3O5,8.55,242.077697,[M-H],-1,cpd:C00475,NA,CHEBI:17562,FALSE,Aq,4,Mix2,160401,Cytidine,"4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one",UHDGCWIWMRVCDJ-XVFCMESISA-N,C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O,kingdom: Organic_compounds; superclass: Nucleosides_nucleotides_and_analogues; class: Pyrimidine_nucleosides; subclass: Pyrimidine_nucleosides; level 5: Pyrimidine_nucleosides; level 6: Pyrimidine_nucleosides; level 7: Pyrimidine_nucleosides; level 8: Pyrimidine_nucleosides
Nucleoside,HILIC,Cytidine,Cytidine,Cytidine,Cytidine,NA,NA,NA,NA,NA,NA,C9H13N3O5,8.55,244.093347,[M+H],1,cpd:C00475,NA,CHEBI:17562,TRUE,Aq,4,Mix2,160401,Cytidine,"4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one",UHDGCWIWMRVCDJ-XVFCMESISA-N,C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O,kingdom: Organic_compounds; superclass: Nucleosides_nucleotides_and_analogues; class: Pyrimidine_nucleosides; subclass: Pyrimidine_nucleosides; level 5: Pyrimidine_nucleosides; level 6: Pyrimidine_nucleosides; level 7: Pyrimidine_nucleosides; level 8: Pyrimidine_nucleosides
Nucleic Acid,HILIC,Cytosine,Cytosine,Cytosine,Cytosine,10000 - >10000,dl,dl,500 - >10000,dl,dl,C4H5N3O,7.41,110.035437,[M-H],-1,cpd:C00380,NA,CHEBI:16040,FALSE,Aq,4,Mix2,160401,Cytosine,6-amino-1H-pyrimidin-2-one,OPTASPLRGRRNAP-UHFFFAOYSA-N,C1=C(NC(=O)N=C1)N,kingdom: Organic_compounds; superclass: Organoheterocyclic_compounds; class: Diazines; subclass: Pyrimidines_and_pyrimidine_derivatives; level 5: Pyrimidones; level 6: Pyrimidones; level 7: Pyrimidones; level 8: Pyrimidones
Nucleic Acid,HILIC,Cytosine,Cytosine,Cytosine,Cytosine,NA,NA,NA,NA,NA,NA,C4H5N3O,7.41,112.051087,[M+H],1,cpd:C00380,NA,CHEBI:16040,TRUE,Aq,4,Mix2,160401,Cytosine,6-amino-1H-pyrimidin-2-one,OPTASPLRGRRNAP-UHFFFAOYSA-N,C1=C(NC(=O)N=C1)N,kingdom: Organic_compounds; superclass: Organoheterocyclic_compounds; class: Diazines; subclass: Pyrimidines_and_pyrimidine_derivatives; level 5: Pyrimidones; level 6: Pyrimidones; level 7: Pyrimidones; level 8: Pyrimidones
Internal Standard,HILIC,"Cytosine, 13C2, 15N3","Cytosine, 13C2-15N3","Cytosine, 13C2, 15N3",Cytosine 13C2 15N3,NA,NA,NA,NA,NA,NA,C(13)2C2H5N(15)3O,6.82,117.0489,[M+H],1,NA,NA,NA,TRUE,Aq,2,NA,190514,NA,NA,NA,NA,NA
New2,RP,Decarboxylated S-Adenosylmethionine,Decarboxylated S-Adenosylmethionine,D-SAM,Decarboxylated S Adenosylmethionine,NA,NA,NA,NA,NA,NA,C14H23N6O3S,0.68,355.155236,[M],1,NA,NA,NA,TRUE,Aq,0.5,NA,180130,NA,"3-aminopropyl-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium",ZUNBITIXDCPNSD-LSRJEVITSA-N,C[S+](CCCN)CC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O,NA
New3,HILIC,Deoxyadenosine,Deoxyadenosine,Deoxyadenosine,Deoxyadenosine,NA,NA,NA,NA,NA,NA,C10H13N5O3,3.44,252.109665,[M+H],1,cpd:C00559,CHEBI:NA,CHEBI:17256,TRUE,Aq,4,Mix2,180701,Deoxyadenosine; 2'-Deoxyadenosine,"(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol",OLXZPDWKRNYJJZ-RRKCRQDMSA-N,C1C(C(OC1N2C=NC3=C(N=CN=C32)N)CO)O,kingdom: Organic_compounds; superclass: Nucleosides_nucleotides_and_analogues; class: Purine_nucleosides; subclass: Purine_2-deoxyribonucleosides; level 5: Purine_2-deoxyribonucleosides; level 6: Purine_2-deoxyribonucleosides; level 7: Purine_2-deoxyribonucleosides; level 8: Purine_2-deoxyribonucleosides
New3,RP,Deoxyadenosine,Deoxyadenosine,Deoxyadenosine,Deoxyadenosine,NA,NA,NA,NA,NA,NA,C10H13N5O3,1.14,252.109665,[M+H],1,cpd:C00559,CHEBI:NA,CHEBI:17256,FALSE,Aq,NA,NA,180701,Deoxyadenosine; 2'-Deoxyadenosine,"(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol",OLXZPDWKRNYJJZ-RRKCRQDMSA-N,C1C(C(OC1N2C=NC3=C(N=CN=C32)N)CO)O,kingdom: Organic_compounds; superclass: Nucleosides_nucleotides_and_analogues; class: Purine_nucleosides; subclass: Purine_2-deoxyribonucleosides; level 5: Purine_2-deoxyribonucleosides; level 6: Purine_2-deoxyribonucleosides; level 7: Purine_2-deoxyribonucleosides; level 8: Purine_2-deoxyribonucleosides
Vitamin,RP,Desthiobiotin,Desthiobiotin,Desthiobiotin,Desthiobiotin,5 - >10000,0.894,2.4,May-00,0.757,2.4,C10H18N2O3,4.5,215.139568,[M+H],1,cpd:C01909,NA,CHEBI:16691,TRUE,Aq,0.25,NA,160401,Dethiobiotin; Desthiobiotin,6-(5-methyl-2-oxoimidazolidin-4-yl)hexanoic acid,AUTOLBMXDDTRRT-UHFFFAOYSA-N,CC1C(NC(=O)N1)CCCCCC(=O)O,NA
New3,HILIC,Dexpanthenol,Dexpanthenol,Dexpanthenol,Dexpanthenol,NA,NA,NA,NA,NA,NA,C9H19NO4,2.27,206.139234,[M+H],1,cpd:C05944,NA,CHEBI:27373,FALSE,Aq,4,Mix2,180701,"Pantothenol; (R)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide; Dexpanthenol; 2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide; (+)-Panthenol; Bepanthen; Bepanthene; Bepantol; D-(+)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramide; Cozyme; D(+)-Panthenol; D(+)-Pantothenyl alcohol; D-P-A Injection; D-Panthenol; d-Pantothenol; d-Pantothenyl alcohol; Ilopan; Motilyn; Panadon; Panthenol; Panthoderm; Pantol; Pantothenyl alcohol; N-Pantoyl-propanolamine; Provitamin B; Synapan; Thenalton; Zentinic","(2R)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide",SNPLKNRPJHDVJA-ZETCQYMHSA-N,CC(C)(CO)C(C(=O)NCCCO)O,kingdom: Organic_compounds; superclass: Organic_oxygen_compounds; class: Organooxygen_compounds; subclass: Alcohols_and_polyols; level 5: Secondary_alcohols; level 6: Secondary_alcohols; level 7: Secondary_alcohols; level 8: Secondary_alcohols
New3,RP,Dexpanthenol,Dexpanthenol,Dexpanthenol,Dexpanthenol,NA,NA,NA,NA,NA,NA,C9H19NO4,1.11,206.139234,[M+H],1,cpd:C05944,NA,CHEBI:27373,TRUE,Aq,0.25,NA,180701,"Pantothenol; (R)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide; Dexpanthenol; 2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide; (+)-Panthenol; Bepanthen; Bepanthene; Bepantol; D-(+)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramide; Cozyme; D(+)-Panthenol; D(+)-Pantothenyl alcohol; D-P-A Injection; D-Panthenol; d-Pantothenol; d-Pantothenyl alcohol; Ilopan; Motilyn; Panadon; Panthenol; Panthoderm; Pantol; Pantothenyl alcohol; N-Pantoyl-propanolamine; Provitamin B; Synapan; Thenalton; Zentinic","(2R)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide",SNPLKNRPJHDVJA-ZETCQYMHSA-N,CC(C)(CO)C(C(=O)NCCCO)O,kingdom: Organic_compounds; superclass: Organic_oxygen_compounds; class: Organooxygen_compounds; subclass: Alcohols_and_polyols; level 5: Secondary_alcohols; level 6: Secondary_alcohols; level 7: Secondary_alcohols; level 8: Secondary_alcohols
Sugar phosphate,HILIC,D-Fructose 6-phosphate,Fructose 6 phosphate,F6-phosphate,Fructose 6 phosphate,250 - 5000,0.597,20,20 - >10000,0.882,13.6,C6H13O9P,13.51,259.021897,[M-H],-1,cpd:C00085,NA,CHEBI:15946,TRUE,Aq,4,Mix1,160401,D-Fructose 6-phosphate; D-Fructose 6-phosphoric acid; Neuberg ester,"[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] dihydrogen phosphate",GSXOAOHZAIYLCY-HSUXUTPPSA-N,C(C(C(C(C(=O)CO)O)O)O)OP(=O)(O)O,kingdom: Organic_compounds; superclass: Organic_oxygen_compounds; class: Organooxygen_compounds; subclass: Carbohydrates_and_carbohydrate_conjugates; level 5: Monosaccharides; level 6: Hexoses; level 7: Hexose_phosphates; level 8: Hexose_phosphates
Organic Acid,HILIC,D-Gluconic acid,Gluconic Acid,Gluconic acid,Gluconic acid,20 - 1000,0.568,29.4,<10 - 1000,0.748,10.6,C6H12O7,10.79,195.05048,[M-H],-1,cpd:C00257,CHEBI:18391,CHEBI:33198,TRUE,Aq,4,Mix2,160401,D-Gluconic acid; D-Gluconate; D-gluco-Hexonic acid,"(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid",RGHNJXZEOKUKBD-SQOUGZDYSA-N,C(C(C(C(C(C(=O)O)O)O)O)O)O,kingdom: Organic_compounds; superclass: Organic_oxygen_compounds; class: Organooxygen_compounds; subclass: Carbohydrates_and_carbohydrate_conjugates; level 5: Sugar_acids_and_derivatives; level 6: Sugar_acids_and_derivatives; level 7: Sugar_acids_and_derivatives; level 8: Sugar_acids_and_derivatives
Sugar phosphate,HILIC,D-Glucose 1-phosphate,Glucose 1 phosphate,Glucose 1 phosphate,Glucose 1 phosphate,500 - >10000,0.597,20,100 - >10000,0.83,9.4,C6H13O9P,13.45,259.021897,[M-H],-1,cpd:C00103,NA,CHEBI:29042,TRUE,Aq,4,Mix2,160401,D-Glucose 1-phosphate; alpha-D-Glucose 1-phosphate; Cori ester; D-Glucose alpha-1-phosphate,"[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate",HXXFSFRBOHSIMQ-VFUOTHLCSA-N,C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)O,kingdom: Organic_compounds; superclass: Organic_oxygen_compounds; class: Organooxygen_compounds; subclass: Carbohydrates_and_carbohydrate_conjugates; level 5: Monosaccharides; level 6: Monosaccharide_phosphates; level 7: Monosaccharide_phosphates; level 8: Monosaccharide_phosphates
Sugar phosphate,HILIC,D-Glucose 6-phosphate,Glucose 6 phosphate,Glucose 6 phosphate,Glucose 6 phosphate,500 - >10000,0.623,13.6,100 - >10000,0.842,2.4,C6H13O9P,14.12,259.021897,[M-H],-1,cpd:C00092,CHEBI:4170,CHEBI:17665,TRUE,Aq,4,Mix1,160401,D-Glucose 6-phosphate; Glucose 6-phosphate; Robison ester,"[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate",VFRROHXSMXFLSN-SLPGGIOYSA-N,C(C(C(C(C(C=O)O)O)O)O)OP(=O)(O)O,kingdom: Organic_compounds; superclass: Organic_oxygen_compounds; class: Organooxygen_compounds; subclass: Carbohydrates_and_carbohydrate_conjugates; level 5: Monosaccharides; level 6: Monosaccharide_phosphates; level 7: Monosaccharide_phosphates; level 8: Monosaccharide_phosphates
Calvin cycle intermediate,HILIC,Dihydroxyacetone phosphate,DHAP,DHAP,Dihydroxyacetone phosphate,10000 - >10000,0.52,12.5,500 - >10000,0.921,15.8,C3H7O6P,12.86,168.990203,[M-H],-1,cpd:C00111,NA,CHEBI:16108,TRUE,Aq,4,Mix2,160401,Glycerone phosphate; Dihydroxyacetone phosphate; 3-Hydroxy-2-oxopropyl phosphate,(3-hydroxy-2-oxopropyl) dihydrogen phosphate,GNGACRATGGDKBX-UHFFFAOYSA-N,C(C(=O)COP(=O)(O)O)O,kingdom: Organic_compounds; superclass: Organic_oxygen_compounds; class: Organooxygen_compounds; subclass: Carbohydrates_and_carbohydrate_conjugates; level 5: Monosaccharides; level 6: Monosaccharide_phosphates; level 7: Monosaccharide_phosphates; level 8: Monosaccharide_phosphates
Phytohormone,RP,Dihydrozeatin,DHZ,DHZ,Dihydrozeatin,nd,nd,nd,50 - 50,0.147,54.5,C10H15N5O,2.01,NA,NA,-1,cpd:C02029,NA,CHEBI:17874,TRUE,Aq,0.25,NA,160401,Dihydrozeatin; 2-Methyl-4-(1H-purin-6-ylamino)butan-1-ol; N6-(4-Hydroxyisopentanyl)adenine,2-methyl-4-(7H-purin-6-ylamino)butan-1-ol,XXFACTAYGKKOQB-UHFFFAOYSA-N,CC(CCNC1=NC=NC2=C1NC=N2)CO,NA
Vitamin synthesis,RP,Dimethylbenzimidazole,Dimethyl-benzimidazole,DMB,Dimethylbenzimidazole,5 - >10000,0.934,2,<0.5 - >10000,0.92,1.2,C9H10N2,3.38,147.092223,[M+H],1,cpd:C03114,NA,CHEBI:15890,TRUE,Aq,0.25,NA,160401,"Dimethylbenzimidazole; 5,6-Dimethylbenzimidazole","5,6-dimethyl-1H-benzimidazole",LJUQGASMPRMWIW-UHFFFAOYSA-N,CC1=CC2=C(C=C1C)N=CN2,NA
Amino Acid derivative,HILIC,Dimethylglycine,Dimethyl Glycine,DMG,Dimethylglycine,100 - >10000,0.464,11.8,<10 - 1000,0.773,5.2,C4H9NO2,8.97,104.071154,[M+H],1,cpd:C01026,NA,CHEBI:17724,TRUE,Aq,4,Mix1,160401,"N,N-Dimethylglycine; Dimethylglycine",2-(dimethylamino)acetic acid,FFDGPVCHZBVARC-UHFFFAOYSA-N,CN(C)CC(=O)O,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Amino_acids_peptides_and_analogues; level 5: Amino_acids_and_derivatives; level 6: Alpha_amino_acids_and_derivatives; level 7: Alpha_amino_acids; level 8: Alpha_amino_acids
Amino Acid derivative,RP,Dimethylglycine,Dimethyl glycine,DMG,Dimethylglycine,50 - >10000,0.079,71.3,50 - 5000,0.059,9.1,C4H9NO2,0.69,104.071154,[M+H],1,cpd:C01026,NA,CHEBI:17724,FALSE,Aq,0.25,NA,160401,"N,N-Dimethylglycine; Dimethylglycine",2-(dimethylamino)acetic acid,FFDGPVCHZBVARC-UHFFFAOYSA-N,CN(C)CC(=O)O,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Amino_acids_peptides_and_analogues; level 5: Amino_acids_and_derivatives; level 6: Alpha_amino_acids_and_derivatives; level 7: Alpha_amino_acids; level 8: Alpha_amino_acids
New3,HILIC,Dimethylsulfonioacetate,Dimethylsulfonioacetate (DMS-Ac),DMS-Ac,Dimethylsulfonioacetate,NA,NA,NA,NA,NA,NA,C4H9O2S,8.39,121.032327,[M],1,cpd:C03392,CHEBI:4623,CHEBI:16471,TRUE,Aq,4,Mix2,180701,Dimethylsulfonioacetate,2-dimethylsulfonioacetate,PSBDWGZCVUAZQS-UHFFFAOYSA-N,C[S+](C)CC(=O)[O-],kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Carboxylic_acid_derivatives; level 5: Carboxylic_acid_salts; level 6: Carboxylic_acid_salts; level 7: Carboxylic_acid_salts; level 8: Carboxylic_acid_salts
Sulfur,HILIC,Dimethylsulfoniopropionate,DMSP,DMSP,Dimethylsulfoniopropionate,<10 - >10000,0.324,10,<10 - 1000,0.278,9,C5H10O2S,9.325,135.047977,[M+H],1,cpd:C04022,NA,CHEBI:16457,TRUE,Aq,4,Mix2,160401,"S,S-Dimethyl-beta-propiothetin; S-Dimethylsulfonium propionic acid; Dimethylpropiothetin; DMPT; DMSP",3-dimethylsulfoniopropanoate,DFPOZTRSOAQFIK-UHFFFAOYSA-N,C[S+](C)CCC(=O)[O-],kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Carboxylic_acid_derivatives; level 5: Carboxylic_acid_salts; level 6: Carboxylic_acid_salts; level 7: Carboxylic_acid_salts; level 8: Carboxylic_acid_salts
Internal Standard,HILIC,"DL-Alanine, 2H3","DL-Alanine, D3","DL-Alanine, 2H3",DL Alanine 2H3,NA,NA,NA,NA,NA,NA,C3H4D3NO2,11.3,93.0738,[M+H],1,NA,NA,NA,TRUE,Aq,5,NA,160401,NA,NA,NA,NA,NA
Internal Standard,HILIC,"DL-Histidine, 15N","DL-Histidine, 15N","DL-Histidine, 15N",DL Histidine 15N,NA,NA,NA,NA,NA,NA,C6H9N3N(15)O2,11.45,157.0738,[M+H],1,NA,NA,NA,TRUE,Aq,2.5,NA,160401,NA,NA,NA,NA,NA
Internal Standard,HILIC,"DL-Proline, 2H7","DL-Proline, D7","DL-Proline, 2H7",DL Proline 2H7,NA,NA,NA,NA,NA,NA,C5H3D7NO2,9.49,123.1145,[M+H],1,NA,NA,NA,TRUE,Aq,1,NA,170301,NA,NA,NA,NA,NA
Internal Standard,HILIC,"DL-Valine, 2H8","DL-Valine, D8","DL-Valine, 2H8",DL Valine 2H8,NA,NA,NA,NA,NA,NA,C5H4D8NO2,9.09,126.1365,[M+H],1,NA,NA,NA,TRUE,Aq,1,NA,170301,NA,NA,NA,NA,NA
Co-enzyme A,HILIC,D-Methylmalonyl-CoA,Methyl Malonyl CoA,Methylmalonyl CoA,Methylmalonyl CoA,100 - >10000,0.625,17.5,20 - >10000,0.759,8.5,C25H40N7O19P3S,13.18,866.123439,[M-H],-1,cpd:C00683,NA,CHEBI:15466,TRUE,Aq,4,Mix1,160401,(S)-Methylmalonyl-CoA; (S)-Methylmalonyl-coenzyme A; (2S)-Methylmalonyl-CoA; D-Methylmalonyl-CoA,"(2S)-3-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2-methyl-3-oxopropanoic acid",MZFOKIKEPGUZEN-IBNUZSNCSA-N,CC(C(=O)O)C(=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,kingdom: Organic_compounds; superclass: Lipids_and_lipid-like_molecules; class: Fatty_Acyls; subclass: Fatty_acyl_thioesters; level 5: Acyl_CoAs; level 6: Acyl_CoAs; level 7: Acyl_CoAs; level 8: Acyl_CoAs
Fatty Acid,RP,Docosahexaenoic acid,DHA,DHA,Docosahexaenoic acid,5000 - >10000,2.031,31.8,50 - >10000,2.077,17.4,C22H32O2,12.23,329.248055,[M+H],1,cpd:C06429,CHEBI:28125,CHEBI:36005,TRUE,Org,0.25,NA,160401,"(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid; 4,7,10,13,16,19-Docosahexaenoic acid; Docosahexaenoic acid; Docosahexaenoate","(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid",MBMBGCFOFBJSGT-KUBAVDMBSA-N,CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O,NA
Internal Standard,RP,"Docosahexaenoic acid, 2H5","Docosahexaenoic Acid, D5","Docosahexaenoic acid, 2H5",Docosahexaenoic acid 2H5,NA,NA,NA,NA,NA,NA,C22H28D5O2,12.23,334.2789,[M+H],1,NA,NA,NA,TRUE,Org,2,NA,170301,NA,NA,NA,NA,NA
Toxin ,RP,Domoic acid,Domoic Acid,Domoic acid,Domoic acid,5 - >10000,0.836,1.3,5 - >10000,0.897,2.8,C15H21NO6,2.72,312.144714,[M+H],1,cpd:C13732,NA,CHEBI:34727,TRUE,Aq,0.25,NA,160401,Domoic acid,"(2S,3S,4S)-4-[(2Z,4E,6R)-6-carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid",VZFRNCSOCOPNDB-AOKDLOFSSA-N,CC(C=CC=C(C)C1CNC(C1CC(=O)O)C(=O)O)C(=O)O,NA
Sugar phosphate,HILIC,D-Ribose 5-phosphate,Ribose 5 phosphate,R5P,R5P,1000 - >10000,0.561,24.2,100 - >10000,1.052,16.1,C5H11O8P,13.29,229.011333,[M-H],-1,cpd:C00117,NA,CHEBI:17797,TRUE,Aq,4,Mix2,160401,D-Ribose 5-phosphate; Ribose 5-phosphate,"[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate",KTVPXOYAKDPRHY-SOOFDHNKSA-N,C(C1C(C(C(O1)O)O)O)OP(=O)(O)O,kingdom: Organic_compounds; superclass: Organic_oxygen_compounds; class: Organooxygen_compounds; subclass: Carbohydrates_and_carbohydrate_conjugates; level 5: Monosaccharides; level 6: Pentoses; level 7: Pentose_phosphates; level 8: Pentose_phosphates
Osmolyte,HILIC,Ectoine,Ectoine,Ectoine,Ectoine,100 - >10000,0.544,14,500 - 1000,1.894,12.8,C6H10N2O2,9.25,141.066403,[M-H],-1,cpd:C06231,NA,CHEBI:27592,FALSE,Aq,8,Mix2,160401,Ectoine; L-Ectoine,"(6S)-2-methyl-1,4,5,6-tetrahydropyrimidine-6-carboxylic acid",WQXNXVUDBPYKBA-YFKPBYRVSA-N,CC1=NCCC(N1)C(=O)O,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Amino_acids_peptides_and_analogues; level 5: Amino_acids_and_derivatives; level 6: Alpha_amino_acids_and_derivatives; level 7: Alpha_amino_acids; level 8: L-alpha-amino_acids
Osmolyte,HILIC,Ectoine,Ectoine,Ectoine,Ectoine,NA,NA,NA,NA,NA,NA,C6H10N2O2,9.25,143.082053,[M+H],1,cpd:C06231,NA,CHEBI:27592,TRUE,Aq,8,Mix2,160401,Ectoine; L-Ectoine,"(6S)-2-methyl-1,4,5,6-tetrahydropyrimidine-6-carboxylic acid",WQXNXVUDBPYKBA-YFKPBYRVSA-N,CC1=NCCC(N1)C(=O)O,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Amino_acids_peptides_and_analogues; level 5: Amino_acids_and_derivatives; level 6: Alpha_amino_acids_and_derivatives; level 7: Alpha_amino_acids; level 8: L-alpha-amino_acids
Fatty Acid,RP,Eicosapentaenoic acid,EPA,EPA,Eicosapentaenoic acid,5000 - >10000,10.797,6.4,50 - >10000,4.079,13.3,C20H30O2,12.095,303.232404,[M+H],1,cpd:C06428,NA,CHEBI:28364,TRUE,Org,1,NA,160401,"(5Z,8Z,11Z,14Z,17Z)-Icosapentaenoic acid; (5Z,8Z,11Z,14Z,17Z)-Eicosapentaenoic acid; Eicosapentaenoic acid; 5,8,11,14,17-Icosapentaenoic acid; (5Z,8Z,11Z,14Z,17Z)-Eicosapentaenoate","(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid",JAZBEHYOTPTENJ-JLNKQSITSA-N,CCC=CCC=CCC=CCC=CCC=CCCCC(=O)O,NA
Internal Standard,RP,"Eicosapentaenoic acid, 2H5","Eicosapentaenoic Acid, D5","Eicosapentaenoic acid, 2H5",Eicosapentaenoic acid 2H5,NA,NA,NA,NA,NA,NA,C20H26D5O2,12.095,308.2632,[M+H],1,NA,NA,NA,TRUE,Org,5,NA,170301,NA,NA,NA,NA,NA
Sterol,RP,Ergosterol,Ergosterol,Ergosterol,Ergosterol,50 - 5000,0.489,10.8,50 - 5000,0.533,6.3,C28H44O,13.76,379.336475,[M-OH],1,cpd:C01694,NA,CHEBI:16933,TRUE,Org,0.25,NA,160401,Ergosterol; Provitamin D2,"(3S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol",DNVPQKQSNYMLRS-APGDWVJJSA-N,CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C,NA
New6,HILIC,Ergothioneine,Ergothioneine,Ergothioneine,Ergothioneine,NA,NA,NA,NA,NA,NA,C9H15N3O2S,11.29,230.096324,[M+H],1,cpd:C05570,NA,CHEBI:4828,TRUE,Aq,4,Mix1,190715,Ergothioneine,"(2S)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-(trimethylazaniumyl)propanoate",SSISHJJTAXXQAX-ZETCQYMHSA-N,C[N+](C)(C)C(CC1=CNC(=S)N1)C(=O)[O-],kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Amino_acids_peptides_and_analogues; level 5: Amino_acids_and_derivatives; level 6: Alpha_amino_acids_and_derivatives; level 7: Histidine_and_derivatives; level 8: Histidine_and_derivatives
Sulfur,HILIC,Ethanesulfonic acid,Ethanesulfonic Acid,Esylic acid,Ethanesulfonic acid,NA,NA,NA,NA,NA,NA,C2H6O3S,4.29,108.995942,[M-H],-1,NA,NA,CHEBI:42465,TRUE,Aq,4,Mix2,160401,NA,ethanesulfonic acid,CCIVGXIOQKPBKL-UHFFFAOYSA-N,CCS(=O)(=O)O,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Organic_sulfonic_acids_and_derivatives; subclass: Organosulfonic_acids_and_derivatives; level 5: Organosulfonic_acids; level 6: Organosulfonic_acids; level 7: Organosulfonic_acids; level 8: Organosulfonic_acids
Lignin,HILIC,Ethyl aminobenzoate,Ethyl 3 aminobenzoate,Ethyl aminobenzoate,Ethyl aminobenzoate,NA,NA,NA,NA,NA,NA,C9H11NO2,2.01,166.086804,[M+H],1,cpd:C07527,NA,CHEBI:116735,FALSE,Aq,NA,NA,NA,Benzocaine; Ethyl aminobenzoate,ethyl 4-aminobenzoate,BLFLLBZGZJTVJG-UHFFFAOYSA-N,CCOC(=O)C1=CC=C(C=C1)N,kingdom: Organic_compounds; superclass: Benzenoids; class: Benzene_and_substituted_derivatives; subclass: Benzoic_acids_and_derivatives; level 5: Benzoic_acid_esters; level 6: Benzoic_acid_esters; level 7: Benzoic_acid_esters; level 8: Benzoic_acid_esters
Lignin,RP,Ethyl aminobenzoate,Ethyl 3 aminobenzoate,Ethyl aminobenzoate,Ethyl aminobenzoate,5 - >10000,0.924,3,<0.5 - 500,0.38,27.6,C9H11NO2,3.365,166.086804,[M+H],1,cpd:C07527,NA,CHEBI:116735,TRUE,Aq,0.25,NA,160401,Benzocaine; Ethyl aminobenzoate,ethyl 4-aminobenzoate,BLFLLBZGZJTVJG-UHFFFAOYSA-N,CCOC(=O)C1=CC=C(C=C1)N,kingdom: Organic_compounds; superclass: Benzenoids; class: Benzene_and_substituted_derivatives; subclass: Benzoic_acids_and_derivatives; level 5: Benzoic_acid_esters; level 6: Benzoic_acid_esters; level 7: Benzoic_acid_esters; level 8: Benzoic_acid_esters
Lignin,HILIC,Ethyl dihydroxybenzoate,Ethyl Dihydroxybenzoate,EDHB,Ethyl dihydroxybenzoate,<10 - >10000,0.861,16,<10 - >10000,1.074,5.4,C9H10O4,2.08,181.050085,[M-H],-1,NA,NA,CHEBI:132364,TRUE,Aq,4,Mix2,160401,NA,"ethyl 3,5-dihydroxybenzoate",APHYVLPIZUVDTK-UHFFFAOYSA-N,CCOC(=O)C1=CC(=CC(=C1)O)O,kingdom: Organic_compounds; superclass: Benzenoids; class: Benzene_and_substituted_derivatives; subclass: Benzoic_acids_and_derivatives; level 5: Benzoic_acid_esters; level 6: m-Hydroxybenzoic_acid_esters; level 7: m-Hydroxybenzoic_acid_esters; level 8: m-Hydroxybenzoic_acid_esters
Lignin,RP,Ferulic acid,Ferulic Acid,Ferulic acid,Ferulic acid,50 - >10000,0.852,4.5,5 - >10000,0.611,12.2,C10H10O4,5.97,195.065735,[M+H],1,cpd:C01494,NA,CHEBI:17620,TRUE,Aq,0.25,NA,160401,Ferulate; Ferulic acid; 4-Hydroxy-3-methoxycinnamic acid; 3-Methoxy-4-hydroxy-trans-cinnamate; 4-Hydroxy-3-methoxycinnamate,(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid,KSEBMYQBYZTDHS-HWKANZROSA-N,COC1=C(C=CC(=C1)C=CC(=O)O)O,NA
Redox,HILIC,Flavin adenine dinucleotide,FAD,FAD,Flavin adenine dinucleotide,100 - >10000,0.489,23.5,<10 - >10000,0.811,18.1,C27H33N9O15P2,7.585,784.149317,[M-H],-1,cpd:C00016,NA,CHEBI:16238,TRUE,Aq,4,Mix2,160401,FAD; Flavin adenine dinucleotide,"[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate",VWWQXMAJTJZDQX-UYBVJOGSSA-N,CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O,kingdom: Organic_compounds; superclass: Nucleosides_nucleotides_and_analogues; class: Flavin_nucleotides; subclass: Flavin_nucleotides; level 5: Flavin_nucleotides; level 6: Flavin_nucleotides; level 7: Flavin_nucleotides; level 8: Flavin_nucleotides
Vitamin,RP,Folic acid,Vitamin B9,Vit B9,Folic acid,50 - >10000,1.19,3.9,5 - >10000,0.873,3.4,C19H19N7O6,4.51,442.147508,[M+H],1,cpd:C00504,NA,CHEBI:27470,TRUE,Aq,0.25,NA,160401,Folate; Pteroylglutamic acid; Folic acid,(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid,OVBPIULPVIDEAO-LBPRGKRZSA-N,C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N,NA
Organic Acid,HILIC,Fumaric acid,Fumaric Acid,Fumaric acid,Fumaric acid,dl,dl,dl,500 - >10000,0.9,16.5,C4H4O4,12.7,115.003135,[M-H],-1,cpd:C00122,NA,CHEBI:18012,TRUE,Aq,4,Mix1,160401,Fumarate; Fumaric acid; trans-Butenedioic acid,(E)-but-2-enedioic acid,VZCYOOQTPOCHFL-OWOJBTEDSA-N,C(=CC(=O)O)C(=O)O,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Dicarboxylic_acids_and_derivatives; level 5: Dicarboxylic_acids_and_derivatives; level 6: Dicarboxylic_acids_and_derivatives; level 7: Dicarboxylic_acids_and_derivatives; level 8: Dicarboxylic_acids_and_derivatives
Phytohormone,RP,Gibberellin A3,GA3,GA3,Gibberellin A3,nd,nd,nd,5 - >10000,0.437,15.7,C19H22O6,5.16,NA,NA,-1,cpd:C01699,NA,CHEBI:28833,TRUE,Aq,0.25,NA,160401,Gibberellin A3; Gibberellic acid; Gibberellin,"(1R,2R,5S,8S,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid",IXORZMNAPKEEDV-OBDJNFEBSA-N,CC12C(C=CC3(C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O)O,NA
Phytohormone,RP,Gibberellin A4,GA4,GA4,Gibberellin A4,nd,nd,nd,5 - >10000,0.603,4.4,C19H24O5,8.18,NA,NA,-1,cpd:C11864,NA,CHEBI:32902,TRUE,Aq,0.25,NA,160401,Gibberellin A4,"(1R,2R,5R,8R,9S,10R,11S,12S)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid",RSQSQJNRHICNNH-NFMPGMCNSA-N,CC12C(CCC3(C1C(C45C3CCC(C4)C(=C)C5)C(=O)O)OC2=O)O,NA
New2,HILIC,Glucosamine,Glucosamine,Glucosamine,Glucosamine,NA,NA,NA,NA,NA,NA,C6H13NO5,9.97,180.087199,[M+H],1,NA,NA,CHEBI:5417,TRUE,Aq,5,Mix1,180130,NA,"(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol",MSWZFWKMSRAUBD-IVMDWMLBSA-N,C(C1C(C(C(C(O1)O)N)O)O)O,kingdom: Organic_compounds; superclass: Organic_oxygen_compounds; class: Organooxygen_compounds; subclass: Carbohydrates_and_carbohydrate_conjugates; level 5: Monosaccharides; level 6: Hexoses; level 7: Hexoses; level 8: Hexoses
New2,RP,Glucosamine,Glucosamine,Glucosamine,Glucosamine,NA,NA,NA,NA,NA,NA,C6H13NO5,0.65,180.087199,[M+H],1,NA,NA,CHEBI:5417,FALSE,Aq,NA,NA,180130,NA,"(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol",MSWZFWKMSRAUBD-IVMDWMLBSA-N,C(C1C(C(C(C(O1)O)N)O)O)O,kingdom: Organic_compounds; superclass: Organic_oxygen_compounds; class: Organooxygen_compounds; subclass: Carbohydrates_and_carbohydrate_conjugates; level 5: Monosaccharides; level 6: Hexoses; level 7: Hexoses; level 8: Hexoses
New6,HILIC,Glutamylphenylalanine,Glutamylphenylalanine,GMPA,Glutamylphenylalanine,NA,NA,NA,NA,NA,NA,C14H18N2O5,9.55,295.129398,[M+H],1,NA,NA,CHEBI:82966,TRUE,Aq,4,Mix1,190715,NA,(2S)-2-amino-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid,XHHOHZPNYFQJKL-QWRGUYRKSA-N,C1=CC=C(C=C1)CC(C(=O)O)NC(=O)CCC(C(=O)O)N,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Amino_acids_peptides_and_analogues; level 5: Amino_acids_and_derivatives; level 6: Alpha_amino_acids_and_derivatives; level 7: Phenylalanine_and_derivatives; level 8: Phenylalanine_and_derivatives
New6,HILIC,Glutamylphenylalanine,Glutamylphenylalanine,GMPA,Glutamylphenylalanine,NA,NA,NA,NA,NA,NA,C14H18N2O5,9.55,293.113748,[M-H],-1,NA,NA,CHEBI:82966,FALSE,Aq,4,Mix1,190715,NA,(2S)-2-amino-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid,XHHOHZPNYFQJKL-QWRGUYRKSA-N,C1=CC=C(C=C1)CC(C(=O)O)NC(=O)CCC(C(=O)O)N,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Amino_acids_peptides_and_analogues; level 5: Amino_acids_and_derivatives; level 6: Alpha_amino_acids_and_derivatives; level 7: Phenylalanine_and_derivatives; level 8: Phenylalanine_and_derivatives
Antioxidant,HILIC,Glutathione,Glutathione,Glutathione,Glutathione,100 - >10000,0.112,23.3,20 - >10000,0.143,19.1,C10H17N3O6S,12,308.091634,[M+H],1,cpd:C00051,NA,CHEBI:16856,TRUE,Aq,4,Mix1,160401,Glutathione; 5-L-Glutamyl-L-cysteinylglycine; N-(N-gamma-L-Glutamyl-L-cysteinyl)glycine; gamma-L-Glutamyl-L-cysteinyl-glycine; GSH; Reduced glutathione,(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid,RWSXRVCMGQZWBV-WDSKDSINSA-N,C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Amino_acids_peptides_and_analogues; level 5: Peptides; level 6: Peptides; level 7: Peptides; level 8: Peptides
Antioxidant,RP,Glutathione,Glutathione,Glutathione,Glutathione,50 - >10000,0.025,97.5,May-00,0.001,40.2,C10H17N3O6S,0.87,308.091634,[M+H],1,cpd:C00051,NA,CHEBI:16856,FALSE,Aq,0.25,NA,160401,Glutathione; 5-L-Glutamyl-L-cysteinylglycine; N-(N-gamma-L-Glutamyl-L-cysteinyl)glycine; gamma-L-Glutamyl-L-cysteinyl-glycine; GSH; Reduced glutathione,(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid,RWSXRVCMGQZWBV-WDSKDSINSA-N,C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Amino_acids_peptides_and_analogues; level 5: Peptides; level 6: Peptides; level 7: Peptides; level 8: Peptides
Sulfur,HILIC,Glutathione disulfide,Glutathione Disulfide,GSSG,Glutathione disulfide,NA,NA,NA,NA,NA,NA,C20H32N6O12S2,14.98,613.159793,[M+H],1,cpd:C00127,NA,CHEBI:17858,TRUE,Aq,4,Mix2,160401,Glutathione disulfide; GSSG; Oxiglutatione; Oxidized glutathione,(2S)-2-amino-5-[[(2R)-3-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid,YPZRWBKMTBYPTK-BJDJZHNGSA-N,C(CC(=O)NC(CSSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C(=O)NCC(=O)O)C(C(=O)O)N,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Amino_acids_peptides_and_analogues; level 5: Peptides; level 6: Peptides; level 7: Peptides; level 8: Peptides
Sulfur,RP,Glutathione disulfide,Glutathione Disulfide,GSSG,Glutathione disulfide,NA,NA,NA,NA,NA,NA,C20H32N6O12S2,0.92,613.159793,[M+H],1,cpd:C00127,NA,CHEBI:17858,FALSE,Aq,0.5,NA,180130,Glutathione disulfide; GSSG; Oxiglutatione; Oxidized glutathione,(2S)-2-amino-5-[[(2R)-3-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid,YPZRWBKMTBYPTK-BJDJZHNGSA-N,C(CC(=O)NC(CSSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C(=O)NCC(=O)O)C(C(=O)O)N,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Amino_acids_peptides_and_analogues; level 5: Peptides; level 6: Peptides; level 7: Peptides; level 8: Peptides
New2,HILIC,Glycerophosphocholine,Glycerophosphocholine,GPP,Glycerophosphocholine,NA,NA,NA,NA,NA,NA,C8H21NO6P,10.86,258.110652,[M],1,cpd:C00670,CHEBI:16870,CHEBI:36313,TRUE,Aq,4,Mix1,180130,sn-Glycero-3-phosphocholine; Glycerophosphocholine,"[(2R)-2,3-dihydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate",SUHOQUVVVLNYQR-MRVPVSSYSA-N,C[N+](C)(C)CCOP(=O)([O-])OCC(CO)O,kingdom: Organic_compounds; superclass: Lipids_and_lipid-like_molecules; class: Glycerophospholipids; subclass: Glycerophosphocholines; level 5: Glycerophosphocholines; level 6: Glycerophosphocholines; level 7: Glycerophosphocholines; level 8: Glycerophosphocholines
New2,RP,Glycerophosphocholine,Glycerophosphocholine,GPP,Glycerophosphocholine,NA,NA,NA,NA,NA,NA,C8H21NO6P,0.66,258.110652,[M],1,cpd:C00670,CHEBI:16870,CHEBI:36313,FALSE,Aq,NA,NA,180130,sn-Glycero-3-phosphocholine; Glycerophosphocholine,"[(2R)-2,3-dihydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate",SUHOQUVVVLNYQR-MRVPVSSYSA-N,C[N+](C)(C)CCOP(=O)([O-])OCC(CO)O,kingdom: Organic_compounds; superclass: Lipids_and_lipid-like_molecules; class: Glycerophospholipids; subclass: Glycerophosphocholines; level 5: Glycerophosphocholines; level 6: Glycerophosphocholines; level 7: Glycerophosphocholines; level 8: Glycerophosphocholines
Redox,HILIC,Glycerophosphoric acid,glycerol 3 phosphate,G3-phosphate,Glycerophosphoric acid,1000 - 1000,0.83,16.7,100 - >10000,0.828,6.1,C3H9O6P,13.065,171.005853,[M-H],-1,cpd:C00093,NA,CHEBI:15978,TRUE,Aq,4,Mix2,160401,sn-Glycerol 3-phosphate; Glycerophosphoric acid; D-Glycerol 1-phosphate,"2,3-dihydroxypropyl dihydrogen phosphate",AWUCVROLDVIAJX-UHFFFAOYSA-N,C(C(COP(=O)(O)O)O)O,kingdom: Organic_compounds; superclass: Lipids_and_lipid-like_molecules; class: Glycerophospholipids; subclass: Glycerophosphates; level 5: Glycerophosphates; level 6: Glycerophosphates; level 7: Glycerophosphates; level 8: Glycerophosphates
Amino Acid,HILIC,Glycine,Glycine,Glycine,Glycine,NA,NA,NA,NA,NA,NA,C2H5NO2,11.51,76.039854,[M+H],1,cpd:C00037,NA,CHEBI:15428,TRUE,Aq,4,Mix1,160401,Glycine; Aminoacetic acid; Gly,2-aminoacetic acid,DHMQDGOQFOQNFH-UHFFFAOYSA-N,C(C(=O)O)N,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Amino_acids_peptides_and_analogues; level 5: Amino_acids_and_derivatives; level 6: Alpha_amino_acids_and_derivatives; level 7: Alpha_amino_acids; level 8: Alpha_amino_acids
Amino Acid derivative,HILIC,Glycine betaine,Betaine,Glycine betaine,Glycine betaine,100 - >10000,0.762,7.7,20 - 1000,0.229,1.7,C5H11NO2,7.86,118.086804,[M+H],1,cpd:C00719,NA,CHEBI:17750,TRUE,Aq,4,Mix1,160401,"Betaine; Trimethylaminoacetate; Glycine betaine; N,N,N-Trimethylglycine; Trimethylammonioacetate",2-(trimethylazaniumyl)acetate,KWIUHFFTVRNATP-UHFFFAOYSA-N,C[N+](C)(C)CC(=O)[O-],kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Amino_acids_peptides_and_analogues; level 5: Amino_acids_and_derivatives; level 6: Alpha_amino_acids_and_derivatives; level 7: Alpha_amino_acids; level 8: Alpha_amino_acids
Amino Acid derivative,RP,Glycine betaine,Betaine,Glycine betaine,Glycine betaine,50 - >10000,-0.411,7.9,500 - 5000,-0.436,2.7,C5H11NO2,0.71,118.086804,[M+H],1,cpd:C00719,NA,CHEBI:17750,FALSE,Aq,0.25,NA,160401,"Betaine; Trimethylaminoacetate; Glycine betaine; N,N,N-Trimethylglycine; Trimethylammonioacetate",2-(trimethylazaniumyl)acetate,KWIUHFFTVRNATP-UHFFFAOYSA-N,C[N+](C)(C)CC(=O)[O-],kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Amino_acids_peptides_and_analogues; level 5: Amino_acids_and_derivatives; level 6: Alpha_amino_acids_and_derivatives; level 7: Alpha_amino_acids; level 8: Alpha_amino_acids
Internal Standard,HILIC,"Glycine betaine, 13C5, 15N","Betaine, 13C5-15N","Glycine betaine, 13C5, 15N",Glycine betaine 13C5 15N,NA,NA,NA,NA,NA,NA,C(13)5H11N(15)O2,7.27,124.1006,[M+H],1,NA,NA,NA,TRUE,Aq,1,NA,190514,NA,NA,NA,NA,NA
Internal Standard,HILIC,"GMP, 15N5","Guanosine Monophosphate, 15N5","GMP, 15N5",GMP 15N5,NA,NA,NA,NA,NA,NA,C10H13N(15)5O8P,13.85,367.0364,[M-H],-1,NA,NA,NA,TRUE,Aq,2,NA,170301,NA,NA,NA,NA,NA
New3,HILIC,Gonyol,Gonyol,Gonyol,Gonyol,NA,NA,NA,NA,NA,NA,C7H14O3S,10.74,179.074191,[M+H],1,NA,NA,NA,TRUE,Aq,4,Mix2,180701,NA,(3S)-5-(Dimethylsulfonio)-3-hydroxypentanoate,BGFHLXJVANJCHK-ZCFIWIBFSA-N,C[S+](C)CCC(CC(=O)[O-])O,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Hydroxy_acids_and_derivatives; subclass: Beta_hydroxy_acids_and_derivatives; level 5: Beta_hydroxy_acids_and_derivatives; level 6: Beta_hydroxy_acids_and_derivatives; level 7: Beta_hydroxy_acids_and_derivatives; level 8: Beta_hydroxy_acids_and_derivatives
Nucleic Acid,HILIC,Guanine,Guanine,Guanine,Guanine,NA,1.159,12.2,NA,1.617,8.5,C5H5N5O,8.61,150.041585,[M-H],-1,cpd:C00242,NA,CHEBI:16235,FALSE,Aq,4,Mix2,160401,Guanine; 2-Amino-6-hydroxypurine,"2-amino-1,7-dihydropurin-6-one",UYTPUPDQBNUYGX-UHFFFAOYSA-N,C1=NC2=C(N1)C(=O)NC(=N2)N,kingdom: Organic_compounds; superclass: Organoheterocyclic_compounds; class: Imidazopyrimidines; subclass: Purines_and_purine_derivatives; level 5: Purines_and_purine_derivatives; level 6: Purines_and_purine_derivatives; level 7: Purines_and_purine_derivatives; level 8: Purines_and_purine_derivatives
Nucleic Acid,HILIC,Guanine,Guanine,Guanine,Guanine,NA,NA,NA,NA,NA,NA,C5H5N5O,8.61,152.057235,[M+H],1,cpd:C00242,NA,CHEBI:16235,TRUE,Aq,4,Mix2,160401,Guanine; 2-Amino-6-hydroxypurine,"2-amino-1,7-dihydropurin-6-one",UYTPUPDQBNUYGX-UHFFFAOYSA-N,C1=NC2=C(N1)C(=O)NC(=N2)N,kingdom: Organic_compounds; superclass: Organoheterocyclic_compounds; class: Imidazopyrimidines; subclass: Purines_and_purine_derivatives; level 5: Purines_and_purine_derivatives; level 6: Purines_and_purine_derivatives; level 7: Purines_and_purine_derivatives; level 8: Purines_and_purine_derivatives
Internal Standard,HILIC,"Guanine, 13C, 15N2","Guanine, 13C-15N2","Guanine, 13C, 15N2",Guanine 13C 15N2,NA,NA,NA,NA,NA,NA,C(13)C4H5N(15)2N3O,8.18,155.0547,[M+H],1,NA,NA,NA,TRUE,Aq,2,NA,190514,NA,NA,NA,NA,NA
Nucleoside,HILIC,Guanosine,Guanosine,Guanosine,Guanosine,NA,NA,NA,NA,NA,NA,C10H13N5O5,9.06,284.099495,[M+H],1,cpd:C00387,NA,CHEBI:16750,TRUE,Aq,4,Mix2,160401,Guanosine,"2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one",NYHBQMYGNKIUIF-UUOKFMHZSA-N,C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(NC2=O)N,kingdom: Organic_compounds; superclass: Nucleosides_nucleotides_and_analogues; class: Purine_nucleosides; subclass: Purine_nucleosides; level 5: Purine_nucleosides; level 6: Purine_nucleosides; level 7: Purine_nucleosides; level 8: Purine_nucleosides
Nucleoside,HILIC,Guanosine,Guanosine,Guanosine,Guanosine,100 - >10000,0.609,13.7,<10 - 1000,4.329,16.5,C10H13N5O5,9.06,282.083845,[M-H],-1,cpd:C00387,NA,CHEBI:16750,FALSE,Aq,4,Mix2,160401,Guanosine,"2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one",NYHBQMYGNKIUIF-UUOKFMHZSA-N,C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(NC2=O)N,kingdom: Organic_compounds; superclass: Nucleosides_nucleotides_and_analogues; class: Purine_nucleosides; subclass: Purine_nucleosides; level 5: Purine_nucleosides; level 6: Purine_nucleosides; level 7: Purine_nucleosides; level 8: Purine_nucleosides
Energy charge,HILIC,Guanosine monophosphate,GMP,GMP,Guanosine monophosphate,100 - >10000,0.248,28.8,100 - >10000,0.577,13,C10H14N5O8P,13.85,362.050178,[M-H],-1,cpd:C00144,NA,CHEBI:17345,TRUE,Aq,4,Mix2,160401,GMP; Guanosine 5'-phosphate; Guanosine monophosphate; Guanosine 5'-monophosphate; Guanylic acid,"[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate",RQFCJASXJCIDSX-UUOKFMHZSA-N,C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)N=C(NC2=O)N,kingdom: Organic_compounds; superclass: Nucleosides_nucleotides_and_analogues; class: Purine_nucleotides; subclass: Purine_ribonucleotides; level 5: Purine_ribonucleoside_monophosphates; level 6: Purine_ribonucleoside_monophosphates; level 7: Purine_ribonucleoside_monophosphates; level 8: Purine_ribonucleoside_monophosphates
Energy charge,HILIC,Guanosine triphosphate,GTP,GTP,Guanosine triphosphate,100 - >10000,0.493,92.4,500 - >10000,1.978,20.5,C10H16N5O14P3,16.58,521.982844,[M-H],-1,cpd:C00044,NA,CHEBI:15996,TRUE,Aq,4,Mix2,160401,GTP; Guanosine 5'-triphosphate,"[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate",XKMLYUALXHKNFT-UUOKFMHZSA-N,C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,kingdom: Organic_compounds; superclass: Nucleosides_nucleotides_and_analogues; class: Purine_nucleotides; subclass: Purine_ribonucleotides; level 5: Purine_ribonucleoside_triphosphates; level 6: Purine_ribonucleoside_triphosphates; level 7: Purine_ribonucleoside_triphosphates; level 8: Purine_ribonucleoside_triphosphates
Osmolyte,HILIC,Homarine,Homarine,Homarine,Homarine,NA,1.23,10.4,NA,1.177,9.4,C7H7NO2,6.19,138.055503,[M+H],1,NA,NA,CHEBI:69061,TRUE,Aq,4,Mix2,160401,NA,1-methylpyridin-1-ium-2-carboxylate,BRTLKRNVNFIOPJ-UHFFFAOYSA-N,C[N+]1=CC=CC=C1C(=O)[O-],kingdom: Organic_compounds; superclass: Organoheterocyclic_compounds; class: Pyridines_and_derivatives; subclass: Pyridinecarboxylic_acids_and_derivatives; level 5: Pyridinecarboxylic_acids; level 6: Pyridinecarboxylic_acids; level 7: Pyridinecarboxylic_acids; level 8: Pyridinecarboxylic_acids
Internal Standard,HILIC,"Homarine, 2H3","Homarine, 2H3","Homarine, 2H3",Homarine 2H3,NA,NA,NA,NA,NA,NA,C7D3H4NO2,6.19,141.0743,[M+H],1,NA,NA,NA,TRUE,Aq,4,NA,191017,NA,NA,NA,NA,NA
New,HILIC,Homocysteine thiolactone,Homocysteine Thiolactone,Homocysteine thiolactone,Homocysteine thiolactone,NA,NA,NA,NA,NA,NA,C4H7NOS,2.78,118.032661,[M+H],1,NA,NA,CHEBI:60315,TRUE,Aq,4,Mix1,170331,NA,(3S)-3-aminothiolan-2-one,KIWQWJKWBHZMDT-VKHMYHEASA-N,C1CSC(=O)C1N,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Amino_acids_peptides_and_analogues; level 5: Amino_acids_and_derivatives; level 6: Alpha_amino_acids_and_derivatives; level 7: Alpha_amino_acids_and_derivatives; level 8: Alpha_amino_acids_and_derivatives
New2,RP,Homoserine lactone,Homoserine lactone,AHL,Homoserine lactone,NA,NA,NA,NA,NA,NA,C4H7NO2,0.68,102.055504,[M+H],1,cpd:C02926,NA,CHEBI:17289,TRUE,Aq,0.25,NA,180130,Homoserine lactone; 2-Aminobutan-4-olide,3-aminooxolan-2-one,QJPWUUJVYOJNMH-UHFFFAOYSA-N,C1COC(=O)C1N,NA
New3,HILIC,Hordenine,Hordenine,Hordenine,Hordenine,NA,NA,NA,NA,NA,NA,C10H15NO,3.34,166.123189,[M+H],1,cpd:C06199,NA,CHEBI:5764,TRUE,Aq,4,Mix2,180701,Hordenine; 4-[2-(Dimethylamino)ethyl]phenol,4-[2-(dimethylamino)ethyl]phenol,KUBCEEMXQZUPDQ-UHFFFAOYSA-N,CN(C)CCC1=CC=C(C=C1)O,kingdom: Organic_compounds; superclass: Benzenoids; class: Benzene_and_substituted_derivatives; subclass: Phenethylamines; level 5: Phenethylamines; level 6: Phenethylamines; level 7: Phenethylamines; level 8: Phenethylamines
New3,RP,Hordenine,Hordenine,Hordenine,Hordenine,NA,NA,NA,NA,NA,NA,C10H15NO,1.29,166.123189,[M+H],1,cpd:C06199,NA,CHEBI:5764,FALSE,Aq,NA,NA,180701,Hordenine; 4-[2-(Dimethylamino)ethyl]phenol,4-[2-(dimethylamino)ethyl]phenol,KUBCEEMXQZUPDQ-UHFFFAOYSA-N,CN(C)CCC1=CC=C(C=C1)O,kingdom: Organic_compounds; superclass: Benzenoids; class: Benzene_and_substituted_derivatives; subclass: Phenethylamines; level 5: Phenethylamines; level 6: Phenethylamines; level 7: Phenethylamines; level 8: Phenethylamines
Vitamin B12,RP,Hydroxocobalamin,Hydroxo B12,Hydroxo B12,Hydroxocobalamin,50 - >10000,0.662,2.7,50 - >10000,0.452,5.2,C62H89CoN13O15P,4.35,664.7861,[2M-OH],2,cpd:C08230,NA,CHEBI:27786,TRUE,Aq,0.25,NA,160401,Hydroxocobalamin; Vitamin B12a; Hydroxycobalamin; Hydroxycob(lll)alamin,"cobalt(2+);[5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2S)-1-[3-[(2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]propan-2-yl] phosphate;hydrate",DQOCFCZRZOAIBN-IQFXPAJWSA-L,CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.O.[Co+2],NA
New3,HILIC,Hydroxyisoleucine,4-Hydroxyisoleucine,4-Hydroxyisoleucine,Hydroxyisoleucine,NA,NA,NA,NA,NA,NA,C6H13NO3,8.34,148.097369,[M+H],1,cpd:C20802,CHEBI:NA,CHEBI:79079,TRUE,Aq,4,Mix2,180701,(4S)-4-Hydroxy-L-isoleucine; Hydroxyisoleucine,"(2S,3R,4S)-2-amino-4-hydroxy-3-methylpentanoic acid",OSCCDBFHNMXNME-YUPRTTJUSA-N,CC(C(C)O)C(C(=O)O)N,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Amino_acids_peptides_and_analogues; level 5: Amino_acids_and_derivatives; level 6: Alpha_amino_acids_and_derivatives; level 7: Isoleucine_and_derivatives; level 8: Isoleucine_and_derivatives
New3,HILIC,Hydroxyisoleucine,4-Hydroxyisoleucine,4-Hydroxyisoleucine,Hydroxyisoleucine,NA,NA,NA,NA,NA,NA,C6H13NO3,8.34,146.081719,[M-H],-1,cpd:C20802,CHEBI:NA,CHEBI:79079,FALSE,Aq,4,Mix2,180701,(4S)-4-Hydroxy-L-isoleucine; Hydroxyisoleucine,"(2S,3R,4S)-2-amino-4-hydroxy-3-methylpentanoic acid",OSCCDBFHNMXNME-YUPRTTJUSA-N,CC(C(C)O)C(C(=O)O)N,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Amino_acids_peptides_and_analogues; level 5: Amino_acids_and_derivatives; level 6: Alpha_amino_acids_and_derivatives; level 7: Isoleucine_and_derivatives; level 8: Isoleucine_and_derivatives
Amino Acid - collagen,HILIC,Hydroxyproline,trans Hydroxyl proline,THP,Hydroxyproline,20 - >10000,0.764,13.5,<10 - >10000,0.726,7,C5H9NO3,10.07,132.066069,[M+H],1,cpd:C01157,NA,CHEBI:18095,TRUE,Aq,4,Mix1,160401,Hydroxyproline; L-Hydroxyproline; trans-4-Hydroxy-L-proline,"(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid",PMMYEEVYMWASQN-DMTCNVIQSA-N,C1C(CNC1C(=O)O)O,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Amino_acids_peptides_and_analogues; level 5: Amino_acids_and_derivatives; level 6: Alpha_amino_acids_and_derivatives; level 7: Proline_and_derivatives; level 8: Proline_and_derivatives
Sulfur,HILIC,Hypotaurine,Hypotaurine,Hypotaurine,Hypotaurine,NA,NA,NA,NA,NA,NA,C2H7NO2S,11.36,110.027576,[M+H],1,cpd:C00519,NA,CHEBI:16668,TRUE,Aq,4,Mix2,160401,Hypotaurine; 2-Aminoethanesulfinic acid,2-aminoethanesulfinic acid,VVIUBCNYACGLLV-UHFFFAOYSA-N,C(CS(=O)O)N,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Sulfinic_acids_and_derivatives; subclass: Sulfinic_acids; level 5: Sulfinic_acids; level 6: Sulfinic_acids; level 7: Sulfinic_acids; level 8: Sulfinic_acids
New5,HILIC,Hypoxanthine,Hypoxanthine,Hypoxanthine,Hypoxanthine,NA,NA,NA,NA,NA,NA,C5H4N4O,5.51,137.046336,[M+H],1,cpd:C00262,NA,CHEBI:17368,TRUE,Aq,4,Mix2,190514,Hypoxanthine; Purine-6-ol,"1,7-dihydropurin-6-one",FDGQSTZJBFJUBT-UHFFFAOYSA-N,C1=NC2=C(N1)C(=O)NC=N2,kingdom: Organic_compounds; superclass: Organoheterocyclic_compounds; class: Imidazopyrimidines; subclass: Purines_and_purine_derivatives; level 5: Purinones; level 6: Hypoxanthines; level 7: Hypoxanthines; level 8: Hypoxanthines
New5,HILIC,Hypoxanthine,Hypoxanthine,Hypoxanthine,Hypoxanthine,NA,NA,NA,NA,NA,NA,C5H4N4O,5.51,135.030686,[M-H],-1,cpd:C00262,NA,CHEBI:17368,FALSE,Aq,4,Mix2,190514,Hypoxanthine; Purine-6-ol,"1,7-dihydropurin-6-one",FDGQSTZJBFJUBT-UHFFFAOYSA-N,C1=NC2=C(N1)C(=O)NC=N2,kingdom: Organic_compounds; superclass: Organoheterocyclic_compounds; class: Imidazopyrimidines; subclass: Purines_and_purine_derivatives; level 5: Purinones; level 6: Hypoxanthines; level 7: Hypoxanthines; level 8: Hypoxanthines
Phytohormone,RP,Indole-3-acetamide,Indole 3 acetamide,Indole 3 acetamide,Indole 3 acetamide,50 - >10000,0.967,3.2,5 - >10000,0.844,5.8,C10H10N2O,4.02,175.087138,[M+H],1,cpd:C02693,NA,CHEBI:16031,TRUE,Aq,0.25,NA,160401,(Indol-3-yl)acetamide; Indole-3-acetamide,2-(1H-indol-3-yl)acetamide,ZOAMBXDOGPRZLP-UHFFFAOYSA-N,C1=CC=C2C(=C1)C(=CN2)CC(=O)N,NA
Phytohormone,RP,Indole-3-acetic acid,IAA,IAA,IAA,50 - >10000,0.904,3.2,<0.5 - >10000,0.757,4.4,C10H9NO2,5.41,176.071154,[M+H],1,cpd:C00954,NA,CHEBI:16411,TRUE,Aq,0.25,NA,160401,Indole-3-acetate; Indole-3-acetic acid; (Indol-3-yl)acetate; Indoleacetate; Indoleacetic acid; IAA,2-(1H-indol-3-yl)acetic acid,SEOVTRFCIGRIMH-UHFFFAOYSA-N,C1=CC=C2C(=C1)C(=CN2)CC(=O)O,NA
Internal Standard,RP,"Indole-3-acetic acid, 2H5","Indole 3 Acetic Acid, D5","Indole-3-acetic acid, 2H5",Indole 3 acetic acid 2H5,NA,NA,NA,NA,NA,NA,C10D5H4NO2,5.35,181.1021,[M+H],1,NA,NA,NA,TRUE,Aq,5,NA,160401,NA,NA,NA,NA,NA
Phytohormone,HILIC,Indole-3-carbinol,Indole 3 carbinol,Indole-3-carbinol,Indole 3 carbinol,100 - >10000,1.007,10.1,500 - >10000,0.973,16.3,C9H9NO,2.395,146.060589,[M-H],-1,NA,NA,CHEBI:24814,TRUE,Aq,4,Mix2,160401,NA,1H-indol-3-ylmethanol,IVYPNXXAYMYVSP-UHFFFAOYSA-N,C1=CC=C2C(=C1)C(=CN2)CO,kingdom: Organic_compounds; superclass: Organoheterocyclic_compounds; class: Indoles_and_derivatives; subclass: Indoles; level 5: 3-alkylindoles; level 6: 3-alkylindoles; level 7: 3-alkylindoles; level 8: 3-alkylindoles
Phytohormone,RP,Indole-3-carboxylic acid,Indole 3 carboxylic acid,Indole-3-carboxylic acid,Indole 3 carboxylic acid,50 - >10000,0.92,13.5,5 - >10000,0.824,3.7,C9H7NO2,5.44,162.055503,[M+H],1,cpd:C19837,CHEBI:NA,CHEBI:24809,TRUE,Aq,0.25,NA,160401,Indole-3-carboxylate; Indole-3-carboxylic acid,1H-indole-3-carboxylic acid,KMAKOBLIOCQGJP-UHFFFAOYSA-N,C1=CC=C2C(=C1)C(=CN2)C(=O)O,NA
Phytohormone,RP,Indole-3-methyl acetate,Indole 3 methyl acetate,Indole-3-methyl acetate,Indole 3 methyl acetate,50 - >10000,0.933,5.1,5 - >10000,0.754,2.6,C11H11NO2,7.31,190.086804,[M+H],1,cpd:C20635,CHEBI:NA,CHEBI:72782,TRUE,Aq,0.25,NA,160401,Methyl (indol-3-yl)acetate,methyl 2-(1H-indol-3-yl)acetate,KTHADMDGDNYQRX-UHFFFAOYSA-N,COC(=O)CC1=CNC2=CC=CC=C21,NA
New2,RP,Indoleacrylic acid,Indoleacrylic acid,IAA,Indoleacrylic acid,NA,NA,NA,NA,NA,NA,C11H9NO2,6.76,188.071154,[M+H],1,NA,NA,CHEBI:132244,TRUE,Aq,0.5,NA,180130,NA,3-(1H-indol-3-yl)prop-2-enoic acid,PLVPPLCLBIEYEA-UHFFFAOYSA-N,C1=CC=C2C(=C1)C(=CN2)C=CC(=O)O,NA
Phytohormone,RP,Indolebutyric acid,3 Indolebutyric Acid,Indolebutyric acid,Indolebutyric acid,50 - >10000,1.289,3.4,5 - >10000,1.174,1.1,C12H13NO2,7.45,204.10191,[M+H],1,cpd:C11284,NA,CHEBI:33070,TRUE,Aq,0.25,NA,160401,Indolebutyric acid; Indole-3-butyric acid; IBA,4-(1H-indol-3-yl)butanoic acid,JTEDVYBZBROSJT-UHFFFAOYSA-N,C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O,NA
Phytohormone,RP,Indolelactate,Indole 3 Lactic Acid,Indoleactate,Indolelactate,50 - >10000,1.867,1.5,5 - >10000,0.843,4.8,C11H11NO3,4.65,206.081719,[M+H],1,cpd:C02043,CHEBI:17282,CHEBI:24813,TRUE,Aq,0.25,NA,160401,Indolelactate,2-hydroxy-3-(1H-indol-3-yl)propanoic acid,XGILAAMKEQUXLS-UHFFFAOYSA-N,C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)O,NA
Phytohormone,HILIC,Indolepyruvic acid,Indole 3 Pyruvic Acid,I3P acid,Indolepyruvic acid,500 - >10000,0.662,5.1,NA - 1000,1.377,30.4,C11H9NO3,2.375,202.050419,[M-H],-1,cpd:C00331,NA,CHEBI:29750,TRUE,Aq,4,Mix2,160401,Indolepyruvate; Indolepyruvic acid; (Indol-3-yl)pyruvate; Indole-3-pyruvate; ,3-(1H-indol-3-yl)-2-oxopropanoic acid,RSTKLPZEZYGQPY-UHFFFAOYSA-N,C1=CC=C2C(=C1)C(=CN2)CC(=O)C(=O)O,kingdom: Organic_compounds; superclass: Organoheterocyclic_compounds; class: Indoles_and_derivatives; subclass: Indolyl_carboxylic_acids_and_derivatives; level 5: Indolyl_carboxylic_acids_and_derivatives; level 6: Indolyl_carboxylic_acids_and_derivatives; level 7: Indolyl_carboxylic_acids_and_derivatives; level 8: Indolyl_carboxylic_acids_and_derivatives
New3,HILIC,Inosine,Inosine,Inosine,Inosine,NA,NA,NA,NA,NA,NA,C10H12N4O5,7.57,269.088596,[M+H],1,cpd:C00294,NA,CHEBI:17596,FALSE,Aq,4,Mix2,180701,Inosine,"9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one",UGQMRVRMYYASKQ-KQYNXXCUSA-N,C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)CO)O)O,kingdom: Organic_compounds; superclass: Nucleosides_nucleotides_and_analogues; class: Purine_nucleosides; subclass: Purine_nucleosides; level 5: Purine_nucleosides; level 6: Purine_nucleosides; level 7: Purine_nucleosides; level 8: Purine_nucleosides
New3,HILIC,Inosine,Inosine,Inosine,Inosine,NA,NA,NA,NA,NA,NA,C10H12N4O5,7.57,267.072946,[M-H],-1,cpd:C00294,NA,CHEBI:17596,TRUE,Aq,4,Mix2,180701,Inosine,"9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one",UGQMRVRMYYASKQ-KQYNXXCUSA-N,C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)CO)O)O,kingdom: Organic_compounds; superclass: Nucleosides_nucleotides_and_analogues; class: Purine_nucleosides; subclass: Purine_nucleosides; level 5: Purine_nucleosides; level 6: Purine_nucleosides; level 7: Purine_nucleosides; level 8: Purine_nucleosides
New3,RP,Inosine,Inosine,Inosine,Inosine,NA,NA,NA,NA,NA,NA,C10H12N4O5,1.01,269.088596,[M+H],1,cpd:C00294,NA,CHEBI:17596,FALSE,Aq,NA,NA,180701,Inosine,"9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one",UGQMRVRMYYASKQ-KQYNXXCUSA-N,C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)CO)O)O,kingdom: Organic_compounds; superclass: Nucleosides_nucleotides_and_analogues; class: Purine_nucleosides; subclass: Purine_nucleosides; level 5: Purine_nucleosides; level 6: Purine_nucleosides; level 7: Purine_nucleosides; level 8: Purine_nucleosides
Sulfur,HILIC,Isethionic acid,Isethionic Acid,Isethionic acid,Isethionic acid,<10 - 1000,0.758,17.5,<10 - 1000,0.747,6.1,C2H6O4S,7.2,124.990857,[M-H],-1,cpd:C05123,NA,CHEBI:1157,TRUE,Aq,4,Mix2,160401,2-Hydroxyethanesulfonate; 2-Hydroxyethanesulfonic acid; 2-Hydroxyethane-1-sulfonic acid; Isethionic acid; Isethionate,2-hydroxyethanesulfonic acid,SUMDYPCJJOFFON-UHFFFAOYSA-N,C(CS(=O)(=O)O)O,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Organic_sulfonic_acids_and_derivatives; subclass: Organosulfonic_acids_and_derivatives; level 5: Organosulfonic_acids; level 6: Organosulfonic_acids; level 7: Organosulfonic_acids; level 8: Organosulfonic_acids
Internal Standard,HILIC,"Isethionic acid, 13C2","Isethionic Acid, 13C2","Isethionic acid, 13C2",Isethionic acid 13C2,NA,NA,NA,NA,NA,NA,C(13)2H6O4S,7.2,126.9981,[M-H],-1,NA,NA,NA,TRUE,Aq,0.5,NA,160401,NA,NA,NA,NA,NA
New2,RP,Isobutyryl-carnitine,Isobutyryl-L-carnitine,Isobutyryl-L-carnitine,Isobutyryl L carnitine,NA,NA,NA,NA,NA,NA,C11H21NO4,1.3,232.154884,[M+H],1,NA,NA,CHEBI:84838,TRUE,Aq,4,NA,180130,NA,(3R)-3-(2-methylpropanoyloxy)-4-(trimethylazaniumyl)butanoate,LRCNOZRCYBNMEP-SECBINFHSA-N,CC(C)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C,NA
Organic Acid,HILIC,Isocitric acid,Isocitric Acid,Isocitric acid,Isocitric acid,500 - >10000,0.929,44.7,20 - >10000,0.982,18.4,C6H8O7,15.65,191.01918,[M-H],-1,cpd:C00311,CHEBI:16087,CHEBI:30887,TRUE,Aq,4,Mix1,160401,"Isocitrate; Isocitric acid; 1-Hydroxytricarballylic acid; 1-Hydroxypropane-1,2,3-tricarboxylic acid","1-hydroxypropane-1,2,3-tricarboxylic acid",ODBLHEXUDAPZAU-UHFFFAOYSA-N,C(C(C(C(=O)O)O)C(=O)O)C(=O)O,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Tricarboxylic_acids_and_derivatives; level 5: Tricarboxylic_acids_and_derivatives; level 6: Tricarboxylic_acids_and_derivatives; level 7: Tricarboxylic_acids_and_derivatives; level 8: Tricarboxylic_acids_and_derivatives
Phytohormone,RP,Kinetin,Kinetin,Kinetin,Kinetin,5000 - >10000,0.962,6.1,<0.5 - >10000,0.879,0.9,C10H9N5O,3.37,216.088535,[M+H],1,cpd:C08272,NA,CHEBI:27407,TRUE,Aq,0.25,NA,160401,Kinetin; 6-Furfuryladenine,N-(furan-2-ylmethyl)-7H-purin-6-amine,QANMHLXAZMSUEX-UHFFFAOYSA-N,C1=COC(=C1)CNC2=NC=NC3=C2NC=N3,NA
New3,HILIC,Lactose,Lactose,Lactose,Lactose,NA,NA,NA,NA,NA,NA,C12H22O11,12.53,341.10839,[M-H],-1,cpd:C00243,CHEBI:NA,CHEBI:17716,TRUE,Aq,4,Mix2,180701,Lactose; 1-beta-D-Galactopyranosyl-4-D-glucopyranose; beta-D-Gal-(1->4)-D-Glc; Milk sugar,"(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol",GUBGYTABKSRVRQ-DCSYEGIMSA-N,C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O,kingdom: Organic_compounds; superclass: Organic_oxygen_compounds; class: Organooxygen_compounds; subclass: Carbohydrates_and_carbohydrate_conjugates; level 5: Glycosyl_compounds; level 6: O-glycosyl_compounds; level 7: O-glycosyl_compounds; level 8: O-glycosyl_compounds
New3,HILIC,Lactose,Lactose,Lactose,Lactose,NA,NA,NA,NA,NA,NA,C12H22O11,12.53,343.12404,[M+H],1,cpd:C00243,CHEBI:NA,CHEBI:17716,FALSE,Aq,4,Mix2,180701,Lactose; 1-beta-D-Galactopyranosyl-4-D-glucopyranose; beta-D-Gal-(1->4)-D-Glc; Milk sugar,"(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol",GUBGYTABKSRVRQ-DCSYEGIMSA-N,C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O,kingdom: Organic_compounds; superclass: Organic_oxygen_compounds; class: Organooxygen_compounds; subclass: Carbohydrates_and_carbohydrate_conjugates; level 5: Glycosyl_compounds; level 6: O-glycosyl_compounds; level 7: O-glycosyl_compounds; level 8: O-glycosyl_compounds
Amino Acid,HILIC,L-Alanine,Alanine,Alanine,Alanine,1000 - >10000,0.903,8.5,20 - >10000,0.814,9.8,C3H7NO2,11.3,90.055504,[M+H],1,cpd:C00041,NA,CHEBI:16977,TRUE,Aq,4,Mix1,160401,L-Alanine; L-2-Aminopropionic acid; L-alpha-Alanine,(2S)-2-aminopropanoic acid,QNAYBMKLOCPYGJ-REOHCLBHSA-N,CC(C(=O)O)N,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Amino_acids_peptides_and_analogues; level 5: Amino_acids_and_derivatives; level 6: Alpha_amino_acids_and_derivatives; level 7: Alanine_and_derivatives; level 8: Alanine_and_derivatives
Amino Acid,HILIC,L-Arginine,Arginine,Arginine,Arginine,<10 - >10000,0.849,16.8,<10 - >10000,0.933,11.6,C6H14N4O2,17.93,175.119501,[M+H],1,cpd:C00062,NA,CHEBI:16467,TRUE,Aq,4,Mix1,160401,L-Arginine; (S)-2-Amino-5-guanidinovaleric acid; L-Arg,(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid,ODKSFYDXXFIFQN-BYPYZUCNSA-N,C(CC(C(=O)O)N)CN=C(N)N,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Amino_acids_peptides_and_analogues; level 5: Amino_acids_and_derivatives; level 6: Alpha_amino_acids_and_derivatives; level 7: Alpha_amino_acids; level 8: L-alpha-amino_acids
New,HILIC,L-Arginosuccinic acid,Argininosuccinic Acid,Argininosuccinate,Argininosuccinate,NA,NA,NA,NA,NA,NA,C10H18N4O6,13.69,291.13046,[M+H],1,cpd:C03406,NA,CHEBI:15682,TRUE,Aq,4,Mix1,170331,N-(L-Arginino)succinate; 2-(Nomega-L-Arginino)succinate; L-Argininosuccinate; L-Argininosuccinic acid; L-Arginosuccinic acid,(2S)-2-[[N'-[(4S)-4-amino-4-carboxybutyl]carbamimidoyl]amino]butanedioic acid,KDZOASGQNOPSCU-WDSKDSINSA-N,C(CC(C(=O)O)N)CN=C(N)NC(CC(=O)O)C(=O)O,NA
Amino Acid,HILIC,L-Asparagine,Asparagine,Asparagine,Asparagine,100 - >10000,0.824,16.1,20 - 1000,0.894,6.5,C4H8N2O3,11.86,133.061318,[M+H],1,cpd:C00152,NA,CHEBI:17196,TRUE,Aq,4,Mix1,160401,L-Asparagine; 2-Aminosuccinamic acid,"(2S)-2,4-diamino-4-oxobutanoic acid",DCXYFEDJOCDNAF-REOHCLBHSA-N,C(C(C(=O)O)N)C(=O)N,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Amino_acids_peptides_and_analogues; level 5: Amino_acids_and_derivatives; level 6: Alpha_amino_acids_and_derivatives; level 7: Asparagine_and_derivatives; level 8: Asparagine_and_derivatives
Amino Acid,HILIC,L-Aspartic acid,Aspartic acid,Aspartic acid,Aspartic acid,100 - >10000,0.899,37.3,100 - >10000,0.818,11.6,C4H7NO4,12.86,134.045334,[M+H],1,cpd:C00049,NA,CHEBI:17053,TRUE,Aq,4,Mix1,160401,L-Aspartate; L-Aspartic acid; 2-Aminosuccinic acid; L-Asp,(2S)-2-aminobutanedioic acid,CKLJMWTZIZZHCS-REOHCLBHSA-N,C(C(C(=O)O)N)C(=O)O,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Amino_acids_peptides_and_analogues; level 5: Amino_acids_and_derivatives; level 6: Alpha_amino_acids_and_derivatives; level 7: Aspartic_acid_and_derivatives; level 8: Aspartic_acid_and_derivatives
Amino Acid synthesis,HILIC,L-Cystathionine,Cystathionine,Cystathionine,Cystathionine,NA,0.74,18.3,NA,0.829,18.5,C7H14N2O4S,13.14,223.075255,[M+H],1,cpd:C02291,NA,CHEBI:17482,TRUE,Aq,4,Mix2,160401,L-Cystathionine,(2S)-2-amino-4-[(2R)-2-amino-2-carboxyethyl]sulfanylbutanoic acid,ILRYLPWNYFXEMH-WHFBIAKZSA-N,C(CSCC(C(=O)O)N)C(C(=O)O)N,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Amino_acids_peptides_and_analogues; level 5: Amino_acids_and_derivatives; level 6: Alpha_amino_acids_and_derivatives; level 7: Cysteine_and_derivatives; level 8: L-cysteine-S-conjugates
Sulfur,HILIC,L-Cysteic acid,Cysteic Acid,Cysteic acid,Cysteic acid,20 - >10000,0.834,13.6,100 - >10000,0.99,7.5,C3H7NO5S,12.15,167.996671,[M-H],-1,cpd:C00506,NA,CHEBI:17285,TRUE,Aq,4,Mix2,160401,L-Cysteate; L-Cysteic acid; 3-Sulfoalanine; 2-Amino-3-sulfopropionic acid,(2R)-2-amino-3-sulfopropanoic acid,XVOYSCVBGLVSOL-REOHCLBHSA-N,C(C(C(=O)O)N)S(=O)(=O)O,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Amino_acids_peptides_and_analogues; level 5: Amino_acids_and_derivatives; level 6: Alpha_amino_acids_and_derivatives; level 7: Alpha_amino_acids; level 8: L-alpha-amino_acids
Internal Standard,HILIC,"L-Cysteic acid, 2H3","L-Cysteic Acid, D3","L-Cysteic acid, 2H3",L Cysteic acid 2H3,NA,NA,NA,NA,NA,NA,C3D3H4NO5S,12.15,171.0161,[M-H],-1,NA,NA,NA,TRUE,Aq,1,NA,160401,NA,NA,NA,NA,NA
Amino Acid,HILIC,L-Cysteine,Cysteine,Cysteine,Cysteine,NA,NA,NA,NA,NA,NA,C3H7NO2S,7,122.027576,[M+H],1,cpd:C00097,NA,CHEBI:17561,TRUE,Aq,NA,NA,NA,L-Cysteine; L-2-Amino-3-mercaptopropionic acid,(2R)-2-amino-3-sulfanylpropanoic acid,XUJNEKJLAYXESH-REOHCLBHSA-N,C(C(C(=O)O)N)S,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Amino_acids_peptides_and_analogues; level 5: Amino_acids_and_derivatives; level 6: Alpha_amino_acids_and_derivatives; level 7: Cysteine_and_derivatives; level 8: Cysteine_and_derivatives
New4,HILIC,L-Cysteinesulfinic acid,Cysteinesulfinic acid,CSA,CSA,NA,NA,NA,NA,NA,NA,C3H7NO4S,10.74,154.017406,[M+H],1,cpd:C00606,NA,CHEBI:16345,FALSE,Aq,5,Mix2,190514,3-Sulfino-L-alanine; L-Cysteinesulfinic acid; 3-Sulphino-L-alanine; 3-Sulfinoalanine,(2R)-2-amino-3-sulfinopropanoic acid,ADVPTQAUNPRNPO-REOHCLBHSA-N,C(C(C(=O)O)N)S(=O)O,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Amino_acids_peptides_and_analogues; level 5: Amino_acids_and_derivatives; level 6: Alpha_amino_acids_and_derivatives; level 7: Alpha_amino_acids; level 8: L-alpha-amino_acids
New4,HILIC,L-Cysteinesulfinic acid,Cysteinesulfinic acid,CSA,CSA,NA,NA,NA,NA,NA,NA,C3H7NO4S,10.74,152.001756,[M-H],-1,cpd:C00606,NA,CHEBI:16345,TRUE,Aq,5,Mix2,190514,3-Sulfino-L-alanine; L-Cysteinesulfinic acid; 3-Sulphino-L-alanine; 3-Sulfinoalanine,(2R)-2-amino-3-sulfinopropanoic acid,ADVPTQAUNPRNPO-REOHCLBHSA-N,C(C(C(=O)O)N)S(=O)O,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Amino_acids_peptides_and_analogues; level 5: Amino_acids_and_derivatives; level 6: Alpha_amino_acids_and_derivatives; level 7: Alpha_amino_acids; level 8: L-alpha-amino_acids
New,HILIC,L-Cysteinylglycine,Cys-Gly,Cys-Gly,Cys Gly,NA,NA,NA,NA,NA,NA,C5H10N2O3S,9.53,179.04904,[M+H],1,cpd:C01419,NA,CHEBI:4047,FALSE,Aq,5,Mix1,170331,Cys-Gly; L-Cysteinylglycine,2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetic acid,ZUKPVRWZDMRIEO-VKHMYHEASA-N,C(C(C(=O)NCC(=O)O)N)S,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Amino_acids_peptides_and_analogues; level 5: Peptides; level 6: Dipeptides; level 7: Dipeptides; level 8: Dipeptides
New,RP,L-Cysteinylglycine,Cys-Gly,Cys-Gly,Cys Gly,NA,NA,NA,NA,NA,NA,C5H10N2O3S,0.72,179.04904,[M+H],1,cpd:C01419,NA,CHEBI:4047,TRUE,Aq,0.25,NA,170331,Cys-Gly; L-Cysteinylglycine,2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetic acid,ZUKPVRWZDMRIEO-VKHMYHEASA-N,C(C(C(=O)NCC(=O)O)N)S,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Amino_acids_peptides_and_analogues; level 5: Peptides; level 6: Dipeptides; level 7: Dipeptides; level 8: Dipeptides
Amino Acid,HILIC,L-Cystine,Cystine,Cystine,Cystine,10000 - >10000,0.385,15.4,100 - >10000,0.261,15.1,C6H12N2O4S2,13.1,241.031677,[M+H],1,cpd:C00491,NA,CHEBI:16283,TRUE,Aq,4,Mix1,160401,L-Cystine; L-Dicysteine; L-alpha-Diamino-beta-dithiolactic acid,(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid,LEVWYRKDKASIDU-IMJSIDKUSA-N,C(C(C(=O)O)N)SSCC(C(=O)O)N,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Amino_acids_peptides_and_analogues; level 5: Amino_acids_and_derivatives; level 6: Alpha_amino_acids_and_derivatives; level 7: Cysteine_and_derivatives; level 8: L-cysteine-S-conjugates
Amino Acid,HILIC,L-Glutamic acid,Glutamic acid,Glutamic acid,Glutamic acid,1000 - >10000,1.83,30.9,100 - >10000,0.938,14.4,C5H9NO4,12.41,148.060984,[M+H],1,cpd:C00025,NA,CHEBI:16015,TRUE,Aq,4,Mix1,160401,L-Glutamate; L-Glutamic acid; L-Glutaminic acid; Glutamate,(2S)-2-aminopentanedioic acid,WHUUTDBJXJRKMK-VKHMYHEASA-N,C(CC(=O)O)C(C(=O)O)N,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Amino_acids_peptides_and_analogues; level 5: Amino_acids_and_derivatives; level 6: Alpha_amino_acids_and_derivatives; level 7: Glutamic_acid_and_derivatives; level 8: Glutamic_acid_and_derivatives
Amino Acid,HILIC,L-Glutamine,Glutamine,Glutamine,Glutamine,1000 - >10000,0.912,21.2,20 - >10000,0.793,6.4,C5H10N2O3,11.7,147.076968,[M+H],1,cpd:C00064,NA,CHEBI:18050,TRUE,Aq,4,Mix1,160401,L-Glutamine; L-2-Aminoglutaramic acid,"(2S)-2,5-diamino-5-oxopentanoic acid",ZDXPYRJPNDTMRX-VKHMYHEASA-N,C(CC(=O)N)C(C(=O)O)N,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Amino_acids_peptides_and_analogues; level 5: Amino_acids_and_derivatives; level 6: Alpha_amino_acids_and_derivatives; level 7: Alpha_amino_acids; level 8: L-alpha-amino_acids
Amino Acid,HILIC,L-Histidine,Histidine,Histidine,Histidine,100 - >10000,0.759,23,<10 - 1000,0.704,6.9,C6H9N3O2,11.45,156.077302,[M+H],1,cpd:C00135,NA,CHEBI:15971,TRUE,Aq,4,Mix1,160401,L-Histidine; (S)-alpha-Amino-1H-imidazole-4-propionic acid,(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid,HNDVDQJCIGZPNO-YFKPBYRVSA-N,C1=C(NC=N1)CC(C(=O)O)N,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Amino_acids_peptides_and_analogues; level 5: Amino_acids_and_derivatives; level 6: Alpha_amino_acids_and_derivatives; level 7: Histidine_and_derivatives; level 8: Histidine_and_derivatives
Amino Acid synthesis,HILIC,L-Homocysteine,L-Homocysteine,Homocysteine,Homocysteine,100 - >10000,0,dl,100 - >10000,0,dl,C4H9NO2S,8.7,136.043226,[M+H],1,cpd:C00155,NA,CHEBI:17588,TRUE,Aq,4,Mix2,160401,L-Homocysteine; L-2-Amino-4-mercaptobutyric acid; Homocysteine,(2S)-2-amino-4-sulfanylbutanoic acid,FFFHZYDWPBMWHY-VKHMYHEASA-N,C(CS)C(C(=O)O)N,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Amino_acids_peptides_and_analogues; level 5: Amino_acids_and_derivatives; level 6: Alpha_amino_acids_and_derivatives; level 7: Alpha_amino_acids; level 8: L-alpha-amino_acids
New,HILIC,L-Homocystine,Homocystine,Homocystine,Homocystine,NA,NA,NA,NA,NA,NA,C8H16N2O4S2,12.58,269.062977,[M+H],1,cpd:C01817,CHEBI:141698,CHEBI:89698,TRUE,Aq,4,Mix1,170331,L-Homocystine; Homocystine,(2S)-2-amino-4-[[(3S)-3-amino-3-carboxypropyl]disulfanyl]butanoic acid,ZTVZLYBCZNMWCF-WDSKDSINSA-N,C(CSSCCC(C(=O)O)N)C(C(=O)O)N,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Amino_acids_peptides_and_analogues; level 5: Amino_acids_and_derivatives; level 6: Alpha_amino_acids_and_derivatives; level 7: Alpha_amino_acids; level 8: L-alpha-amino_acids
New,HILIC,L-Homoserine,Homoserine,Homoserine,Homoserine,NA,NA,NA,NA,NA,NA,C4H9NO3,11.32,120.066069,[M+H],1,cpd:C00263,NA,CHEBI:15699,TRUE,Aq,4,Mix1,170331,L-Homoserine; 2-Amino-4-hydroxybutyric acid,(2S)-2-amino-4-hydroxybutanoic acid,UKAUYVFTDYCKQA-VKHMYHEASA-N,C(CO)C(C(=O)O)N,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Amino_acids_peptides_and_analogues; level 5: Amino_acids_and_derivatives; level 6: Alpha_amino_acids_and_derivatives; level 7: Alpha_amino_acids; level 8: L-alpha-amino_acids
Amino Acid - collagen,HILIC,L-Hydroxylysine,Hydroxylysine,Hydroxylysine,Hydroxylysine,10000 - >10000,0.796,25.4,20 - >10000,0.974,18.8,C6H14N2O3,16.37,163.108268,[M+H],1,cpd:C16741,CHEBI:18040,CHEBI:21994,TRUE,Aq,4,Mix1,160401,L-Hydroxylysine; 5-Hydroxy-L-lysine; L-erythro-5-Hydroxylysine; (5R)-5-Hydroxy-L-lysine,"(2S,5R)-2,6-diamino-5-hydroxyhexanoic acid",YSMODUONRAFBET-UHNVWZDZSA-N,C(CC(C(=O)O)N)C(CN)O,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Amino_acids_peptides_and_analogues; level 5: Amino_acids_and_derivatives; level 6: Alpha_amino_acids_and_derivatives; level 7: Alpha_amino_acids; level 8: L-alpha-amino_acids
Organic Acid,HILIC,Lipoic acid,Lipoic Acid,Lipoic acid,Lipoic acid,500 - >10000,0.93,14.2,20 - >10000,1.022,7.8,C8H14O2S2,2.42,205.035699,[M-H],-1,cpd:C00725,NA,CHEBI:16494,TRUE,Aq,4,Mix1,160401,Lipoate; Lipoic acid; Thioctic acid; dl-alpha-Lipoic acid; DL-Thioctic acid,5-[(3R)-dithiolan-3-yl]pentanoic acid,AGBQKNBQESQNJD-SSDOTTSWSA-N,C1CSSC1CCCCC(=O)O,kingdom: Organic_compounds; superclass: Organoheterocyclic_compounds; class: Dithiolanes; subclass: Lipoic_acids_and_derivatives; level 5: Lipoic_acids_and_derivatives; level 6: Lipoic_acids_and_derivatives; level 7: Lipoic_acids_and_derivatives; level 8: Lipoic_acids_and_derivatives
Amino Acid,HILIC,L-Isoleucine,Isoleucine,Isoleucine,Isoleucine,1000 - >10000,0.681,14.7,100 - >10000,0.956,9.3,C6H13NO2,8.17,132.102454,[M+H],1,cpd:C00407,NA,CHEBI:17191,TRUE,Aq,4,Mix1,160401,L-Isoleucine; 2-Amino-3-methylvaleric acid,"(2S,3S)-2-amino-3-methylpentanoic acid",AGPKZVBTJJNPAG-WHFBIAKZSA-N,CCC(C)C(C(=O)O)N,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Amino_acids_peptides_and_analogues; level 5: Amino_acids_and_derivatives; level 6: Alpha_amino_acids_and_derivatives; level 7: Isoleucine_and_derivatives; level 8: Isoleucine_and_derivatives
Internal Standard,HILIC,"L-Isoleucine, 15N","L-Isoleucine, 15N","L-Isoleucine, 15N",L Isoleucine 15N,NA,NA,NA,NA,NA,NA,C6H13N(15)O2,8.17,133.0989,[M+H],1,NA,NA,NA,TRUE,Aq,0.5,NA,160401,NA,NA,NA,NA,NA
Amino Acid,HILIC,L-Kynurenine,Kynurenine,Kynurenine,Kynurenine,NA,NA,NA,NA,NA,NA,C10H12N2O3,4.345,209.092618,[M+H],1,cpd:C00328,NA,CHEBI:16946,FALSE,Aq,NA,NA,160401,L-Kynurenine; 3-Anthraniloyl-L-alanine,(2S)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid,YGPSJZOEDVAXAB-QMMMGPOBSA-N,C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N,kingdom: Organic_compounds; superclass: Organic_oxygen_compounds; class: Organooxygen_compounds; subclass: Carbonyl_compounds; level 5: Ketones; level 6: Aryl_ketones; level 7: Phenylketones; level 8: Alkyl-phenylketones
Amino Acid,RP,L-Kynurenine,Kynurenine,Kynurenine,Kynurenine,NA,0.564,4.1,NA,0.482,4.6,C10H12N2O3,1.27,209.092618,[M+H],1,cpd:C00328,NA,CHEBI:16946,TRUE,Aq,0.25,NA,160401,L-Kynurenine; 3-Anthraniloyl-L-alanine,(2S)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid,YGPSJZOEDVAXAB-QMMMGPOBSA-N,C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N,kingdom: Organic_compounds; superclass: Organic_oxygen_compounds; class: Organooxygen_compounds; subclass: Carbonyl_compounds; level 5: Ketones; level 6: Aryl_ketones; level 7: Phenylketones; level 8: Alkyl-phenylketones
Amino Acid,HILIC,L-Leucine,Leucine,Leucine,Leucine,1000 - >10000,0.895,10.3,20 - >10000,0.743,4,C6H13NO2,7.63,132.102454,[M+H],1,cpd:C00123,NA,CHEBI:15603,TRUE,Aq,4,Mix1,160401,L-Leucine; 2-Amino-4-methylvaleric acid; (2S)-alpha-2-Amino-4-methylvaleric acid; (2S)-alpha-Leucine,(2S)-2-amino-4-methylpentanoic acid,ROHFNLRQFUQHCH-YFKPBYRVSA-N,CC(C)CC(C(=O)O)N,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Amino_acids_peptides_and_analogues; level 5: Amino_acids_and_derivatives; level 6: Alpha_amino_acids_and_derivatives; level 7: Leucine_and_derivatives; level 8: Leucine_and_derivatives
Amino Acid,HILIC,L-Lysine,Lysine,Lysine,Lysine,10000 - >10000,0.822,20,<10 - >10000,0.967,13.1,C6H14N2O2,17.5,147.113353,[M+H],1,cpd:C00047,NA,CHEBI:18019,TRUE,Aq,4,Mix1,160401,"L-Lysine; Lysine acid; 2,6-Diaminohexanoic acid","(2S)-2,6-diaminohexanoic acid",KDXKERNSBIXSRK-YFKPBYRVSA-N,C(CCN)CC(C(=O)O)N,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Amino_acids_peptides_and_analogues; level 5: Amino_acids_and_derivatives; level 6: Alpha_amino_acids_and_derivatives; level 7: Alpha_amino_acids; level 8: L-alpha-amino_acids
Amino Acid,HILIC,L-Methionine,Methionine,Methionine,Methionine,1000 - >10000,0.85,12,<10 - 1000,1.021,18.5,C5H11NO2S,7.96,150.058876,[M+H],1,cpd:C00073,CHEBI:16643,CHEBI:16811,TRUE,Aq,4,Mix1,160401,L-Methionine; Methionine; L-2-Amino-4methylthiobutyric acid,(2S)-2-amino-4-methylsulfanylbutanoic acid,FFEARJCKVFRZRR-BYPYZUCNSA-N,CSCCC(C(=O)O)N,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Amino_acids_peptides_and_analogues; level 5: Amino_acids_and_derivatives; level 6: Alpha_amino_acids_and_derivatives; level 7: Methionine_and_derivatives; level 8: Methionine_and_derivatives
New,HILIC,L-Methionine S-oxide,Methionine Sulfoxide,Methionine sulfoxide,Methionine sulfoxide,NA,NA,NA,NA,NA,NA,C5H11NO3S,9.73,166.053791,[M+H],1,cpd:C02989,NA,CHEBI:17016,TRUE,Aq,4,Mix1,170331,L-Methionine S-oxide,(2S)-2-amino-4-methylsulfinylbutanoic acid,QEFRNWWLZKMPFJ-YGVKFDHGSA-N,CS(=O)CCC(C(=O)O)N,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Amino_acids_peptides_and_analogues; level 5: Amino_acids_and_derivatives; level 6: Alpha_amino_acids_and_derivatives; level 7: Alpha_amino_acids; level 8: L-alpha-amino_acids
Internal Standard,HILIC,"L-Methionine, 2H3","L-Methionine, D3","L-Methionine, 2H3",L Methionine 2H3,NA,NA,NA,NA,NA,NA,C5D3H8NO2S,7.96,153.0771,[M+H],1,NA,NA,NA,TRUE,Aq,1,NA,160401,NA,NA,NA,NA,NA
New,HILIC,L-Ornithine,Ornithine,Ornithine,Ornithine,NA,NA,NA,NA,NA,NA,C5H12N2O2,16.79,133.097703,[M+H],1,cpd:C00077,NA,CHEBI:15729,TRUE,Aq,5,Mix1,170331,"L-Ornithine; (S)-2,5-Diaminovaleric acid; (S)-2,5-Diaminopentanoic acid; (S)-2,5-Diaminopentanoate","(2S)-2,5-diaminopentanoic acid",AHLPHDHHMVZTML-BYPYZUCNSA-N,C(CC(C(=O)O)N)CN,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Amino_acids_peptides_and_analogues; level 5: Amino_acids_and_derivatives; level 6: Alpha_amino_acids_and_derivatives; level 7: Alpha_amino_acids; level 8: L-alpha-amino_acids
Amino Acid,RP,L-Phenylalanine,Phenylalanine,Phenylalanine,Phenylalanine,5 - >10000,0.632,2.1,<0.5 - >10000,0.438,2.7,C9H11NO2,1.15,166.086804,[M+H],1,cpd:C00079,NA,CHEBI:17295,TRUE,Aq,0.25,NA,160401,L-Phenylalanine; (S)-alpha-Amino-beta-phenylpropionic acid,(2S)-2-amino-3-phenylpropanoic acid,COLNVLDHVKWLRT-QMMMGPOBSA-N,C1=CC=C(C=C1)CC(C(=O)O)N,NA
Internal Standard,RP,"L-Phenylalanine, 2H8","L-Phenylalanine, D8","L-Phenylalanine, 2H8",L Phenylalanine 2H8,NA,NA,NA,NA,NA,NA,C9D8H3O2,1.15,174.1365,[M+H],1,NA,NA,NA,TRUE,Aq,0.1,NA,160401,NA,NA,NA,NA,NA
Amino Acid,HILIC,L-Proline,Proline,Proline,Proline,100 - >10000,0.331,5.9,<10 - >10000,0.251,23.2,C5H9NO2,9.49,116.071154,[M+H],1,cpd:C00148,NA,CHEBI:17203,TRUE,Aq,4,Mix1,160401,L-Proline; 2-Pyrrolidinecarboxylic acid,(2S)-pyrrolidine-2-carboxylic acid,ONIBWKKTOPOVIA-BYPYZUCNSA-N,C1CC(NC1)C(=O)O,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Amino_acids_peptides_and_analogues; level 5: Amino_acids_and_derivatives; level 6: Alpha_amino_acids_and_derivatives; level 7: Proline_and_derivatives; level 8: Proline_and_derivatives
Amino Acid,HILIC,L-Serine,Serine,Serine,Serine,10000 - >10000,0.748,19.1,500 - 1000,0.899,16.5,C3H7NO3,11.86,106.050419,[M+H],1,cpd:C00065,NA,CHEBI:17115,TRUE,Aq,4,Mix1,160401,L-Serine; L-2-Amino-3-hydroxypropionic acid; L-3-Hydroxy-alanine; Serine,(2S)-2-amino-3-hydroxypropanoic acid,MTCFGRXMJLQNBG-REOHCLBHSA-N,C(C(C(=O)O)N)O,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Amino_acids_peptides_and_analogues; level 5: Amino_acids_and_derivatives; level 6: Alpha_amino_acids_and_derivatives; level 7: Serine_and_derivatives; level 8: Serine_and_derivatives
Amino Acid,HILIC,L-Threonine,Threonine,Threonine,Threonine,1000 - >10000,0.694,12.9,100 - >10000,0.715,11.2,C4H9NO3,10.92,120.066069,[M+H],1,cpd:C00188,NA,CHEBI:16857,TRUE,Aq,4,Mix1,160401,L-Threonine; 2-Amino-3-hydroxybutyric acid,"(2S,3R)-2-amino-3-hydroxybutanoic acid",AYFVYJQAPQTCCC-GBXIJSLDSA-N,CC(C(C(=O)O)N)O,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Amino_acids_peptides_and_analogues; level 5: Amino_acids_and_derivatives; level 6: Alpha_amino_acids_and_derivatives; level 7: Alpha_amino_acids; level 8: L-alpha-amino_acids
Amino Acid,RP,L-Tryptophan,Tryptophan,Tryptophan,Tryptophan,5 - >10000,0.826,2,5 - >10000,0.64,1.3,C11H12N2O2,2.07,205.097703,[M+H],1,cpd:C00078,NA,CHEBI:16828,TRUE,Aq,0.25,NA,160401,L-Tryptophan; Tryptophan; (S)-alpha-Amino-beta-(3-indolyl)-propionic acid,(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid,QIVBCDIJIAJPQS-VIFPVBQESA-N,C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N,NA
Internal Standard,RP,"L-Tryptophan, 2H3","L-Tryptophan, D3","L-Tryptophan, 2H3",L Tryptophan 2H3,NA,NA,NA,NA,NA,NA,C11D3H9N2O2,2.23,208.1161,[M+H],1,NA,NA,NA,TRUE,Aq,0.1,NA,160401,NA,NA,NA,NA,NA
Amino Acid,HILIC,L-Tyrosine,Tyrosine,Tyrosine,Tyrosine,100 - >10000,0.673,15,<10 - 1000,0.272,17.6,C9H11NO3,9.76,182.081719,[M+H],1,cpd:C00082,NA,CHEBI:17895,TRUE,Aq,4,Mix1,160401,L-Tyrosine; (S)-3-(p-Hydroxyphenyl)alanine; (S)-2-Amino-3-(p-hydroxyphenyl)propionic acid; Tyrosine,(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid,OUYCCCASQSFEME-QMMMGPOBSA-N,C1=CC(=CC=C1CC(C(=O)O)N)O,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Amino_acids_peptides_and_analogues; level 5: Amino_acids_and_derivatives; level 6: Alpha_amino_acids_and_derivatives; level 7: Tyrosine_and_derivatives; level 8: Tyrosine_and_derivatives
Amino Acid,RP,L-Tyrosine,Tyrosine,Tyrosine,Tyrosine,NA,NA,NA,NA,NA,NA,C9H11NO3,1.01,182.081719,[M+H],1,cpd:C00082,NA,CHEBI:17895,FALSE,Aq,NA,NA,160401,L-Tyrosine; (S)-3-(p-Hydroxyphenyl)alanine; (S)-2-Amino-3-(p-hydroxyphenyl)propionic acid; Tyrosine,(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid,OUYCCCASQSFEME-QMMMGPOBSA-N,C1=CC(=CC=C1CC(C(=O)O)N)O,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Amino_acids_peptides_and_analogues; level 5: Amino_acids_and_derivatives; level 6: Alpha_amino_acids_and_derivatives; level 7: Tyrosine_and_derivatives; level 8: Tyrosine_and_derivatives
Amino Acid,HILIC,L-Valine,Valine,Valine,Valine,100 - >10000,0.762,7.7,<10 - 1000,0.438,14.9,C5H11NO2,9.09,118.086804,[M+H],1,cpd:C00183,NA,CHEBI:16414,TRUE,Aq,4,Mix1,160401,L-Valine; 2-Amino-3-methylbutyric acid,(2S)-2-amino-3-methylbutanoic acid,KZSNJWFQEVHDMF-BYPYZUCNSA-N,CC(C)C(C(=O)O)N,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Amino_acids_peptides_and_analogues; level 5: Amino_acids_and_derivatives; level 6: Alpha_amino_acids_and_derivatives; level 7: Valine_and_derivatives; level 8: Valine_and_derivatives
Organic Acid,HILIC,Malic acid,Malic Acid,Malic acid,Malic acid,100 - >10000,0.725,17.8,100 - 1000,0.982,21.4,C4H6O5,11.97,133.0137,[M-H],-1,cpd:C00149,CHEBI:15589,CHEBI:6650,TRUE,Aq,4,Mix1,160401,(S)-Malate; L-Malate; L-Apple acid; L-Malic acid; L-2-Hydroxybutanedioic acid; Malate; Malic acid,2-hydroxybutanedioic acid,BJEPYKJPYRNKOW-UHFFFAOYSA-N,C(C(C(=O)O)O)C(=O)O,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Hydroxy_acids_and_derivatives; subclass: Beta_hydroxy_acids_and_derivatives; level 5: Beta_hydroxy_acids_and_derivatives; level 6: Beta_hydroxy_acids_and_derivatives; level 7: Beta_hydroxy_acids_and_derivatives; level 8: Beta_hydroxy_acids_and_derivatives
Co-enzyme A,HILIC,Malonyl-CoA,Malonyl CoA,Malonyl-CoA,Malonyl CoA,100 - >10000,0.441,50,100 - >10000,0.281,10.7,C24H38N7O19P3S,13.525,852.107789,[M-H],-1,cpd:C00083,NA,CHEBI:15531,TRUE,Aq,4,Mix1,160401,Malonyl-CoA; Malonyl coenzyme A,"3-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-3-oxopropanoic acid",LTYOQGRJFJAKNA-DVVLENMVSA-N,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(=O)O)O,kingdom: Organic_compounds; superclass: Lipids_and_lipid-like_molecules; class: Fatty_Acyls; subclass: Fatty_acyl_thioesters; level 5: Acyl_CoAs; level 6: Acyl_CoAs; level 7: Acyl_CoAs; level 8: Acyl_CoAs
New3,HILIC,Maltose,Maltose,Maltose,Maltose,NA,NA,NA,NA,NA,NA,C12H22O11,12.31,341.10839,[M-H],-1,cpd:C00208,CHEBI:NA,CHEBI:17306,TRUE,Aq,4,Mix2,180701,Maltose; Malt sugar; alpha-D-Glucopyranosyl-(1->4)-D-glucopyranose,"(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol",GUBGYTABKSRVRQ-QUYVBRFLSA-N,C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O,kingdom: Organic_compounds; superclass: Organic_oxygen_compounds; class: Organooxygen_compounds; subclass: Carbohydrates_and_carbohydrate_conjugates; level 5: Glycosyl_compounds; level 6: O-glycosyl_compounds; level 7: O-glycosyl_compounds; level 8: O-glycosyl_compounds
New2,HILIC,Maltotetraose,Maltotetraose,Maltotetraose,Maltotetraose,NA,NA,NA,NA,NA,NA,C24H42O21,13.78,665.21404,[M-H],-1,cpd:C02052,CHEBI:143180,CHEBI:28460,TRUE,Aq,NA,NA,NA,Maltotetraose,"(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol",LUEWUZLMQUOBSB-ZLBHSGTGSA-N,C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)O)CO)CO)CO)O)O)O)O,kingdom: Organic_compounds; superclass: Organic_oxygen_compounds; class: Organooxygen_compounds; subclass: Carbohydrates_and_carbohydrate_conjugates; level 5: Oligosaccharides; level 6: Oligosaccharides; level 7: Oligosaccharides; level 8: Oligosaccharides
New2,HILIC,Maltotriose,Maltotriose,Maltotriose,Maltotriose,NA,NA,NA,NA,NA,NA,C18H32O16,13.03,503.161215,[M-H],-1,cpd:C01835,CHEBI:27931,CHEBI:61993,TRUE,Aq,NA,NA,NA,Maltotriose; Amylotriose,"(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol",FYGDTMLNYKFZSV-DZOUCCHMSA-N,C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O,kingdom: Organic_compounds; superclass: Organic_oxygen_compounds; class: Organooxygen_compounds; subclass: Carbohydrates_and_carbohydrate_conjugates; level 5: Oligosaccharides; level 6: Oligosaccharides; level 7: Oligosaccharides; level 8: Oligosaccharides
New3,HILIC,Melamine,Melamine,Melamine,Melamine,NA,NA,NA,NA,NA,NA,C3H6N6,6.68,127.073219,[M+H],1,cpd:C08737,CHEBI:NA,CHEBI:27915,TRUE,Aq,4,Mix2,180701,"Melamine; 2,4,6-Triamino-1,3,5-triazine","1,3,5-triazine-2,4,6-triamine",JDSHMPZPIAZGSV-UHFFFAOYSA-N,C1(=NC(=NC(=N1)N)N)N,kingdom: Organic_compounds; superclass: Organoheterocyclic_compounds; class: Triazines; subclass: 135-triazines; level 5: 135-triazines; level 6: 135-triazines; level 7: 135-triazines; level 8: 135-triazines
Circadian,RP,Melatonin,Melatonin,Melatonin,Melatonin,5 - >10000,1.492,3.3,<0.5 - 500,1.121,1,C13H16N2O2,6.51,233.129003,[M+H],1,cpd:C01598,NA,CHEBI:16796,TRUE,Aq,0.25,NA,160401,Melatonin; N-Acetyl-5-methoxytryptamine,N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide,DRLFMBDRBRZALE-UHFFFAOYSA-N,CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC,NA
Quinone,RP,Menaquinone,Vitamin K2,Vit K2,Menaquinone,50 - >10000,0.58,10.1,<0.5 - >10000,0.703,4.7,C31H40O2,14.14,445.310655,[M+H],1,cpd:C00828,NA,CHEBI:16374,TRUE,Org,0.25,NA,160401,Menaquinone; Vitamin K2,NA,NA,NA,NA
Phytohormone,RP,Methyl indole-3-carboxylate,Methyl indole 3 carboxylate,Methyl indole-3-carboxylate,Methyl indole 3 carboxylate,5 - >10000,0.953,8.9,<0.5 - >10000,0.918,1.8,C10H9NO2,7.25,176.071154,[M+H],1,NA,NA,NA,TRUE,Aq,0.25,NA,160401,NA,methyl 1H-indole-3-carboxylate,QXAUTQFAWKKNLM-UHFFFAOYSA-N,COC(=O)C1=CNC2=CC=CC=C21,NA
Vitamin B12,RP,Methylcobalamin,Methyl B12,Methyl B12,Methylcobalamin,50 - >10000,1.216,5.8,May-00,0.706,3.9,C63H91CoN13O14P,6.29,672.8011,[2M+H],2,cpd:C06453,NA,CHEBI:28115,TRUE,Aq,0.25,NA,160401,Methylcobalamin; Methylcob(III)alamin,"carbanide;cobalt(3+);[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(1R,2R,3R,5Z,7S,10Z,12S,13S,15Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-24-id-3-yl]propanoylamino]propan-2-yl phosphate",ZFLASALABLFSNM-WYVZQNDMSA-L,[CH3-].CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=C(C7=NC(=CC8=NC(=C(C4=N5)C)C(C8(C)C)CCC(=O)N)C(C7(C)CC(=O)N)CCC(=O)N)C)[N-]6)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[Co+3],NA
Organic Acid,HILIC,Methylphosphonic acid,Methylphosphonic Acid,MPA,Methylphosphonic acid,1000 - >10000,dl,dl,100 - >10000,0.759,8.5,CH5O3P,11,94.989808,[M-H],-1,NA,NA,CHEBI:45129,TRUE,Aq,4,Mix1,160401,NA,methylphosphonic acid,YACKEPLHDIMKIO-UHFFFAOYSA-N,CP(=O)(O)O,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Organic_phosphonic_acids_and_derivatives; subclass: Organic_phosphonic_acids; level 5: Organic_phosphonic_acids; level 6: Organic_phosphonic_acids; level 7: Organic_phosphonic_acids; level 8: Organic_phosphonic_acids
Sulfur,RP,Methylthioadenosine,Methylthioadenosine,MTA,Methylthioadenosine,NA,NA,NA,NA,NA,NA,C11H15N5O3S,2.1,298.097387,[M+H],1,cpd:C00170,NA,CHEBI:17509,TRUE,Aq,0.25,NA,160401,5'-Methylthioadenosine; Methylthioadenosine; S-Methyl-5'-thioadenosine; 5-Methylthioadenosine; 5'-Deoxy-5'-(methylthio)adenosine; Thiomethyladenosine; MTA,"(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol",WUUGFSXJNOTRMR-IOSLPCCCSA-N,CSCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O,NA
Antibiotic,RP,Monesin,Monesin,Monesin,Monesin,50 - >10000,1.97,4.7,<0.5 - >10000,3.839,6.3,C36H61NaO11,11.79,693.418985,[M+H],1,NA,NA,NA,TRUE,Aq,0.25,NA,160401,NA,"(2S,3S,4R)-4-[(2S,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid",GAOZTHIDHYLHMS-QVJPPVPRSA-N,CCC1(CCC(O1)C2(CCC3(O2)CC(C(C(O3)C(C)C(C(C)C(=O)O)OC)C)O)C)C4C(CC(O4)C5C(CC(C(O5)(CO)O)C)C)C,NA
Peptidoglycan,HILIC,Muramic acid,Muramic Acid,Muramic acid,Muramic acid,1000 - >10000,0.545,23.8,20 - 1000,0.63,15,C9H17NO7,11,252.108329,[M+H],1,cpd:C06470,CHEBI:7027,CHEBI:44312,TRUE,Aq,4,Mix1,160401,Muramic acid; 3-O-alpha-Carboxyethyl-D-glucosamine; 2-Amino-3-O-[(R)-1-carboxyethyl]-2-deoxy-D-glucopyranose,"(2R)-2-[(3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid",MSFSPUZXLOGKHJ-PGYHGBPZSA-N,CC(C(=O)O)OC1C(C(OC(C1O)CO)O)N,kingdom: Organic_compounds; superclass: Organic_oxygen_compounds; class: Organooxygen_compounds; subclass: Carbohydrates_and_carbohydrate_conjugates; level 5: Sugar_acids_and_derivatives; level 6: Sugar_acids_and_derivatives; level 7: Sugar_acids_and_derivatives; level 8: Sugar_acids_and_derivatives
Quorum sensing,RP,N-(3-Oxodecanoyl)homoserine lactone,3OC10-HSL,3OC10-HSL,Oxodecanoyl homoserine lactone,5 - >10000,0.238,3.3,<0.5 - >10000,0.234,4.5,C14H23NO4,8.255,270.170534,[M+H],1,NA,NA,NA,TRUE,Aq,0.25,NA,160401,NA,NA,NA,NA,NA
Quorum sensing,RP,N-(3-Oxododecanoyl)homoserine lactone,3OC12-HSL,3O12-HSL,Oxododecanoyl homoserine lactone,5 - >10000,0.175,6.2,<0.5 - >10000,0.253,6,C16H27NO4,9.75,298.201834,[M+H],1,NA,NA,NA,TRUE,Aq,0.25,NA,160401,NA,3-oxo-N-(2-oxooxolan-3-yl)dodecanamide,PHSRRHGYXQCRPU-UHFFFAOYSA-N,CCCCCCCCCC(=O)CC(=O)NC1CCOC1=O,NA
Quorum sensing,RP,N-(3-Oxohexanoyl)homoserine lactone,3OC6-HSL,3OC6-HSL,Oxohexanoyl homoserine lactone,5000 - >10000,0.13,8.5,<0.5 - >10000,0.054,8.8,C10H15NO4,1.96,214.107934,[M+H],1,cpd:C11839,NA,CHEBI:29640,TRUE,Aq,0.25,NA,160401,N-(3-Oxohexanoyl)homoserine lactone,3-oxo-N-(2-oxooxolan-3-yl)hexanamide,YRYOXRMDHALAFL-UHFFFAOYSA-N,CCCC(=O)CC(=O)NC1CCOC1=O,NA
Quorum sensing,RP,N-(3-Oxooctanoyl)homoserine lactone,3OC8-HSL,3OC8-HSL,Oxooctanoyl homoserine lactone,NA,0.244,7.3,NA,0.185,1,C12H19NO4,5.28,242.139234,[M+H],1,cpd:C11841,NA,NA,TRUE,Aq,0.25,NA,160401,N-(3-Oxooctanoyl)homoserine lactone; N-(3-Oxooctanoyl)-L-homoserine lactone; OOHL,3-oxo-N-[(3S)-2-oxooxolan-3-yl]octanamide,FXCMGCFNLNFLSH-JTQLQIEISA-N,CCCCCC(=O)CC(=O)NC1CCOC1=O,NA
Quorum sensing,RP,N-(4-Coumaroyl)-L-homoserine lactone,p-Coumoroyl-HSL,p-Coumoroyl-HSL,p Coumoroyl HSL,5 - >10000,0.448,1.6,5 - >10000,0.237,5.3,C13H13NO4,5.46,248.092284,[M+H],1,cpd:C20677,CHEBI:NA,CHEBI:74974,TRUE,Aq,0.25,NA,160401,N-(4-Coumaroyl)-L-homoserine lactone,3-(4-hydroxyphenyl)-N-[(3S)-2-oxooxolan-3-yl]prop-2-enamide,CCIXZFJYFQJTGK-NSHDSACASA-N,C1COC(=O)C1NC(=O)C=CC2=CC=C(C=C2)O,NA
Quorum sensing,RP,N-3-Oxo-dodecanoyl-L-homoserine lactone,C12-HSL,C12-HSL,C12 HSL,5 - >10000,0.489,3.9,<0.5 - >10000,0.774,3.8,C16H29NO3,10.35,284.222569,[M+H],1,cpd:C21201,NA,NA,TRUE,Aq,0.25,NA,160401,N-3-Oxo-dodecanoyl-L-homoserine lactone; 3-Oxo-C12-HSL; 3-Oxo-N-[(3S)-tetrahydro-2-oxo-3-furanyl]-dodecanamide,3-oxo-N-[(3S)-2-oxooxolan-3-yl]dodecanamide,PHSRRHGYXQCRPU-AWEZNQCLSA-N,CCCCCCCCCC(=O)CC(=O)NC1CCOC1=O,NA
New5,HILIC,"N6,N6,N6-Trimethyl-L-lysine",Trimethyl-L-lysine,Trimethyl-L-lysine,Trimethyl L lysine,NA,NA,NA,NA,NA,NA,C9H20N2O2,17.14,189.160303,[M+H],1,cpd:C03793,CHEBI:17311,CHEBI:58100,TRUE,Aq,4,Mix2,190514,"N6,N6,N6-Trimethyl-L-lysine",(2S)-2-amino-6-(trimethylazaniumyl)hexanoate,MXNRLFUSFKVQSK-QMMMGPOBSA-N,C[N+](C)(C)CCCCC(C(=O)[O-])N,NA
New,HILIC,N6-Acetyl-L-lysine,N(e)-Acetyl-Lysine,N(e)-Acetyl-Lysine,Ne Acetyl lysine,NA,NA,NA,NA,NA,NA,C8H16N2O3,9.71,189.123918,[M+H],1,cpd:C02727,NA,CHEBI:17752,TRUE,Aq,4,Mix1,170331,N6-Acetyl-L-lysine,(2S)-6-acetamido-2-aminohexanoic acid,DTERQYGMUDWYAZ-ZETCQYMHSA-N,CC(=O)NCCCCC(C(=O)O)N,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Amino_acids_peptides_and_analogues; level 5: Amino_acids_and_derivatives; level 6: Alpha_amino_acids_and_derivatives; level 7: Alpha_amino_acids; level 8: L-alpha-amino_acids
Phytohormone,RP,N6-Dimethylallyladenine,2iP,2iP,Dimethylallyladenine,nd,nd,nd,5 - >10000,0.587,13.3,C10H13N5,4.18,NA,NA,-1,cpd:C04083,NA,CHEBI:17660,TRUE,Aq,0.25,NA,160401,"N6-(delta2-Isopentenyl)-adenine; N6-(3-Methylbut-2-enyl)adenine; 6-(gamma,gamma-Dimethylallylamino)purine; N6-Dimethylallyladenine",N-(3-methylbut-2-enyl)-7H-purin-6-amine,HYVABZIGRDEKCD-UHFFFAOYSA-N,CC(=CCNC1=NC=NC2=C1NC=N2)C,NA
New5,HILIC,N6-Methyladenine,6-Methyladenine,N6-Methyladenine,N6 Methyladenine,NA,NA,NA,NA,NA,NA,C6H7N5,3.97,150.07797,[M+H],1,cpd:C08434,NA,CHEBI:28871,TRUE,Aq,4,Mix2,190514,6-Methylaminopurine; N6-Methyladenine,N-methyl-7H-purin-6-amine,CKOMXBHMKXXTNW-UHFFFAOYSA-N,CNC1=NC=NC2=C1NC=N2,kingdom: Organic_compounds; superclass: Organoheterocyclic_compounds; class: Imidazopyrimidines; subclass: Purines_and_purine_derivatives; level 5: 6-aminopurines; level 6: 6-alkylaminopurines; level 7: 6-alkylaminopurines; level 8: 6-alkylaminopurines
New5,HILIC,N-Acetyl-D-glucosamine,N-Acetylglucosamine,N-Acetylglucosamine,N Acetylglucosamine,NA,NA,NA,NA,NA,NA,C8H15NO6,8.55,222.097764,[M+H],1,cpd:C00140,NA,CHEBI:506227,TRUE,Aq,6,Mix2,190514,N-Acetyl-D-glucosamine; N-Acetylchitosamine; 2-Acetamido-2-deoxy-D-glucose; GlcNAc,"N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide",OVRNDRQMDRJTHS-RTRLPJTCSA-N,CC(=O)NC1C(C(C(OC1O)CO)O)O,kingdom: Organic_compounds; superclass: Organic_oxygen_compounds; class: Organooxygen_compounds; subclass: Carbohydrates_and_carbohydrate_conjugates; level 5: Aminosaccharides; level 6: Amino_sugars; level 7: Acylaminosugars; level 8: Acylaminosugars
New6,HILIC,N-Acetyl-L-glutamic acid,Acetylglutamic acid,Acetylglutamic acid,Acetylglutamic acid,NA,NA,NA,NA,NA,NA,C7H11NO5,11.84,188.055899 ,[M-H],-1,cpd:C00624,NA,CHEBI:17533,TRUE,Aq,4,Mix1,190715,N-Acetyl-L-glutamate; N-Acetyl-L-glutamic acid,(2S)-2-acetamidopentanedioic acid,RFMMMVDNIPUKGG-YFKPBYRVSA-N,CC(=O)NC(CCC(=O)O)C(=O)O,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Amino_acids_peptides_and_analogues; level 5: Amino_acids_and_derivatives; level 6: Alpha_amino_acids_and_derivatives; level 7: Glutamic_acid_and_derivatives; level 8: Glutamic_acid_and_derivatives
New6,HILIC,N-Acetyl-L-glutamic acid,Acetylglutamic acid,Acetylglutamic acid,Acetylglutamic acid,NA,NA,NA,NA,NA,NA,C7H11NO5,11.84,190.071549,[M+H],1,cpd:C00624,NA,CHEBI:17533,FALSE,Aq,4,Mix1,190715,N-Acetyl-L-glutamate; N-Acetyl-L-glutamic acid,(2S)-2-acetamidopentanedioic acid,RFMMMVDNIPUKGG-YFKPBYRVSA-N,CC(=O)NC(CCC(=O)O)C(=O)O,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Amino_acids_peptides_and_analogues; level 5: Amino_acids_and_derivatives; level 6: Alpha_amino_acids_and_derivatives; level 7: Glutamic_acid_and_derivatives; level 8: Glutamic_acid_and_derivatives
New5,HILIC,N-Acetylmuramic acid,N-Acetylmuramic acid,MurNAc,MurNAc,NA,NA,NA,NA,NA,NA,C11H19NO8,3.35,294.118894,[M+H],1,cpd:C02713,NA,CHEBI:21615,TRUE,Aq,5,Mix2,190514,N-Acetylmuramate; N-Acetylmuramic acid; N-Acetyl-D-muramoate,"(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid",MNLRQHMNZILYPY-MKFCKLDKSA-N,CC(C(=O)O)OC1C(C(OC(C1O)CO)O)NC(=O)C,kingdom: Organic_compounds; superclass: Organic_oxygen_compounds; class: Organooxygen_compounds; subclass: Carbohydrates_and_carbohydrate_conjugates; level 5: Aminosaccharides; level 6: Amino_sugars; level 7: Acylaminosugars; level 8: Acylaminosugars
New5,HILIC,N-Acetylmuramic acid,N-Acetylmuramic acid,MurNAc,MurNAc,NA,NA,NA,NA,NA,NA,C11H19NO8,3.35,292.103244,[M-H],-1,cpd:C02713,NA,CHEBI:21615,FALSE,Aq,5,Mix2,190514,N-Acetylmuramate; N-Acetylmuramic acid; N-Acetyl-D-muramoate,"(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid",MNLRQHMNZILYPY-MKFCKLDKSA-N,CC(C(=O)O)OC1C(C(OC(C1O)CO)O)NC(=O)C,kingdom: Organic_compounds; superclass: Organic_oxygen_compounds; class: Organooxygen_compounds; subclass: Carbohydrates_and_carbohydrate_conjugates; level 5: Aminosaccharides; level 6: Amino_sugars; level 7: Acylaminosugars; level 8: Acylaminosugars
Sulfur,HILIC,N-Acetyltaurine,N-acetyltaurine,N-acetyltaurine,N acetyltaurine,<10 - 1000,1.111,9.9,20 - 1000,1.079,2.1,C4H9NO4S,3.74,166.017406,[M-H],-1,NA,NA,CHEBI:84415,TRUE,Aq,4,Mix2,160401,NA,2-acetamidoethanesulfonic acid,CXJAAWRLVGAKDV-UHFFFAOYSA-N,CC(=O)NCCS(=O)(=O)O,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Organic_sulfonic_acids_and_derivatives; subclass: Organosulfonic_acids_and_derivatives; level 5: Organosulfonic_acids; level 6: Organosulfonic_acids; level 7: Organosulfonic_acids; level 8: Organosulfonic_acids
Redox,HILIC,NAD,NAD,NAD,NAD,100 - >10000,0.594,15.9,20 - >10000,1.022,19.3,C21H27N7O14P2,10.6,662.101304,[M-H],-1,cpd:C00003,NA,CHEBI:15846,TRUE,Aq,4,Mix2,160401,NAD+; NAD; Nicotinamide adenine dinucleotide; DPN; Diphosphopyridine nucleotide; Nadide; beta-NAD+,"[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate",BAWFJGJZGIEFAR-NNYOXOHSSA-N,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,kingdom: Organic_compounds; superclass: Nucleosides_nucleotides_and_analogues; class: (5->5)-dinucleotides; subclass: (5->5)-dinucleotides; level 5: (5->5)-dinucleotides; level 6: (5->5)-dinucleotides; level 7: (5->5)-dinucleotides; level 8: (5->5)-dinucleotides
Redox,HILIC,NADH,NADH,NADH,NADH,100 - >10000,0.85,16.5,500 - >10000,1.106,17.6,C21H27N7O14P2,11.26,664.116954,[M-H],-1,cpd:C00004,NA,CHEBI:16908,TRUE,Aq,4,Mix2,160401,NADH; DPNH; Reduced nicotinamide adenine dinucleotide,"[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate",BOPGDPNILDQYTO-NNYOXOHSSA-N,C1C=CN(C=C1C(=O)N)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,kingdom: Organic_compounds; superclass: Nucleosides_nucleotides_and_analogues; class: (5->5)-dinucleotides; subclass: (5->5)-dinucleotides; level 5: (5->5)-dinucleotides; level 6: (5->5)-dinucleotides; level 7: (5->5)-dinucleotides; level 8: (5->5)-dinucleotides
Redox,HILIC,NADP,NADP,NADP,NADP,100 - >10000,0.741,23.3,100 - >10000,0.8,13.7,C21H29N7O17P3,12.74,742.067637,[M-2H],-1,cpd:C00006,NA,CHEBI:18009,TRUE,Aq,4,Mix2,160401,NADP+; NADP; Nicotinamide adenine dinucleotide phosphate; beta-Nicotinamide adenine dinucleotide phosphate; TPN; Triphosphopyridine nucleotide; beta-NADP+,"[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate",XJLXINKUBYWONI-NNYOXOHSSA-O,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,kingdom: Organic_compounds; superclass: Nucleosides_nucleotides_and_analogues; class: (5->5)-dinucleotides; subclass: (5->5)-dinucleotides; level 5: (5->5)-dinucleotides; level 6: (5->5)-dinucleotides; level 7: (5->5)-dinucleotides; level 8: (5->5)-dinucleotides
Redox,HILIC,NADPH,NADPH,NADPH,NADPH,100 - >10000,0.182,64.4,500 - >10000,1.483,53.8,C21H29N7O17P3,13.345,744.083287,[M],-1,cpd:C00005,NA,CHEBI:16474,TRUE,Aq,4,Mix2,160401,NADPH; TPNH; Reduced nicotinamide adenine dinucleotide phosphate,"[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate",ACFIXJIJDZMPPO-NNYOXOHSSA-N,C1C=CN(C=C1C(=O)N)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,kingdom: Organic_compounds; superclass: Nucleosides_nucleotides_and_analogues; class: (5->5)-dinucleotides; subclass: (5->5)-dinucleotides; level 5: (5->5)-dinucleotides; level 6: (5->5)-dinucleotides; level 7: (5->5)-dinucleotides; level 8: (5->5)-dinucleotides
Quorum sensing,RP,N-Butyryl-L-homoserine lactone,C4-HSL,C4-HSL,C4 HSL,50 - >10000,0.347,5.4,5 - >10000,0.367,3.4,C8H13NO3,1.47,172.097369,[M+H],1,cpd:C11837,NA,CHEBI:29643,TRUE,Aq,0.25,NA,160401,N-Butyryl-L-homoserine lactone,N-[(3S)-2-oxooxolan-3-yl]butanamide,VFFNZZXXTGXBOG-LURJTMIESA-N,CCCC(=O)NC1CCOC1=O,NA
Quorum sensing,RP,N-Decanoyl-L-homoserine lactone,C10-HSL,C10-HSL,C10 HSL,5 - >10000,0.596,2.9,<0.5 - >10000,0.608,4.9,C14H25NO3,9.21,256.191269,[M+H],1,NA,NA,NA,TRUE,Aq,0.25,NA,160401,NA,N-[(3S)-2-oxooxolan-3-yl]decanamide,TZWZKDULKILUPV-LBPRGKRZSA-N,CCCCCCCCCC(=O)NC1CCOC1=O,NA
Quorum sensing,RP,N-Hexanoyl-L-homoserine lactone,C6-HSL,C6-HSL,C6 HSL,5 - >10000,0.477,5.2,5 - >10000,0.427,3.1,C10H17NO3,4.06,200.128669,[M+H],1,cpd:C21197,NA,NA,TRUE,Aq,0.25,NA,160401,N-Hexanoyl-L-homoserine lactone; C6-HSL; N-[(3S)-Tetrahydro-2-oxo-3-furanyl]-hexanamide,N-[(3S)-2-oxooxolan-3-yl]hexanamide,ZJFKKPDLNLCPNP-QMMMGPOBSA-N,CCCCCC(=O)NC1CCOC1=O,NA
Vitamin,HILIC,Nicotinic acid,Vitamin B3,Vit B3,Nicotinic acid,NA,0.989,7.1,NA,1.071,9.4,C6H5NO2,2.68,124.039854,[M+H],1,cpd:C00253,NA,CHEBI:15940,FALSE,Aq,4,Mix2,160401,Nicotinate; Nicotinic acid; Niacin; 3-Pyridinecarboxylic acid,pyridine-3-carboxylic acid,PVNIIMVLHYAWGP-UHFFFAOYSA-N,C1=CC(=CN=C1)C(=O)O,kingdom: Organic_compounds; superclass: Organoheterocyclic_compounds; class: Pyridines_and_derivatives; subclass: Pyridinecarboxylic_acids_and_derivatives; level 5: Pyridinecarboxylic_acids; level 6: Pyridinecarboxylic_acids; level 7: Pyridinecarboxylic_acids; level 8: Pyridinecarboxylic_acids
Vitamin,RP,Nicotinic acid,Vitamin B3,Vit B3,Nicotinic acid,50 - >10000,0.414,1.8,2500 - >10000,0.236,2.6,C6H5NO2,0.88,124.039854,[M+H],1,cpd:C00253,CHEBI:15940,CHEBI:32544,TRUE,Aq,0.25,NA,160401,Nicotinate; Nicotinic acid; Niacin; 3-Pyridinecarboxylic acid,pyridine-3-carboxylic acid,PVNIIMVLHYAWGP-UHFFFAOYSA-N,C1=CC(=CN=C1)C(=O)O,kingdom: Organic_compounds; superclass: Organoheterocyclic_compounds; class: Pyridines_and_derivatives; subclass: Pyridinecarboxylic_acids_and_derivatives; level 5: Pyridinecarboxylic_acids; level 6: Pyridinecarboxylic_acids; level 7: Pyridinecarboxylic_acids; level 8: Pyridinecarboxylic_acids
Sulfur,HILIC,N-Methyltaurine,N-methyltaurine,N-methyltaurine,N methyltaurine,NA,NA,NA,NA,NA,NA,C3H9NO3S,6.06,140.038141,[M+H],1,NA,NA,NA,TRUE,Aq,4,Mix2,160401,NA,2-(methylamino)ethanesulfonic acid,SUZRRICLUFMAQD-UHFFFAOYSA-N,CNCCS(=O)(=O)O,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Organic_sulfonic_acids_and_derivatives; subclass: Organosulfonic_acids_and_derivatives; level 5: Organosulfonic_acids; level 6: Organosulfonic_acids; level 7: Organosulfonic_acids; level 8: Organosulfonic_acids
Quorum sensing,RP,N-Octanoyl-L-homoserine lactone,C8-HSL,C8-HSL,C8 HSL,5 - >10000,0.532,0.8,<0.5 - >10000,0.608,2.1,C12H21NO3,7.36,228.159969,[M+H],1,cpd:C21199,NA,NA,TRUE,Aq,0.25,NA,160401,N-Octanoyl-L-homoserine lactone; C8-HSL; N-[(3S)-Tetrahydro-2-oxo-3-furanyl]octanamide,N-[(3S)-2-oxooxolan-3-yl]octanamide,JKEJEOJPJVRHMQ-JTQLQIEISA-N,CCCCCCCC(=O)NC1CCOC1=O,NA
Quorum sensing,RP,N-Tetradecanoyl-DL-homoserine lactone,C14-HSL,C14-HSL,C14 HSL,50 - >10000,0.566,11,<0.5 - >10000,0.639,9.2,C18H33NO3,11.4,312.253869,[M+H],1,NA,NA,NA,TRUE,Aq,0.25,NA,160401,NA,N-(2-oxooxolan-3-yl)tetradecanamide,ZQAYHOXXVBVXPZ-UHFFFAOYSA-N,CCCCCCCCCCCCCC(=O)NC1CCOC1=O,NA
New2,HILIC,O-Acetylcarnitine,Acetyl-L-carnitine,Acetyl-L-carnitine,Acetyl L carnitine,NA,NA,NA,NA,NA,NA,C9H17NO4,7.22,204.123584,[M+H],1,cpd:C02571,CHEBI:15960,CHEBI:57589,TRUE,Aq,4,Mix1,180130,O-Acetylcarnitine; O-Acetyl-L-carnitine,[(2S)-2-acetyloxy-3-carboxypropyl]-trimethylazanium  ,RDHQFKQIGNGIED-QMMMGPOBSA-O  ,CC(=O)OC(CC(=O)O)C[N+](C)(C)C,kingdom: Organic_compounds; superclass: Lipids_and_lipid-like_molecules; class: Fatty_Acyls; subclass: Fatty_acid_esters; level 5: Acyl_carnitines; level 6: Acyl_carnitines; level 7: Acyl_carnitines; level 8: Acyl_carnitines
New2,RP,O-Acetylcarnitine,Acetyl-L-carnitine,Acetyl-L-carnitine,Acetyl L carnitine,NA,NA,NA,NA,NA,NA,C9H17NO4,0.82,204.123584,[M+H],1,cpd:C02571,CHEBI:15960,CHEBI:57589,FALSE,Aq,0.25,NA,180130,O-Acetylcarnitine; O-Acetyl-L-carnitine,(3R)-3-acetyloxy-4-(trimethylazaniumyl)butanoate,RDHQFKQIGNGIED-MRVPVSSYSA-N,CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,kingdom: Organic_compounds; superclass: Lipids_and_lipid-like_molecules; class: Fatty_Acyls; subclass: Fatty_acid_esters; level 5: Acyl_carnitines; level 6: Acyl_carnitines; level 7: Acyl_carnitines; level 8: Acyl_carnitines
New,HILIC,O-Acetyl-L-serine,N-Acetyl-Serine,N-Acetylserine,N Acetylserine,NA,NA,NA,NA,NA,NA,C5H9NO4,6.27,148.060984,[M+H],1,cpd:C00979,NA,CHEBI:17981,TRUE,Aq,4,Mix1,170331,O-Acetyl-L-serine; O3-Acetyl-L-serine,(2S)-3-acetyloxy-2-aminopropanoic acid,VZXPDPZARILFQX-BYPYZUCNSA-N,CC(=O)OCC(C(=O)O)N,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Amino_acids_peptides_and_analogues; level 5: Amino_acids_and_derivatives; level 6: Alpha_amino_acids_and_derivatives; level 7: Alpha_amino_acids; level 8: L-alpha-amino_acids
New3,HILIC,O-Methylmalonyl-L-carnitine,Methylmalonyl carnitine,MMC,MMC,NA,NA,NA,NA,NA,NA,C11H19NO6,9.67,262.129063,[M+H],1,NA,NA,CHEBI:85473,TRUE,Aq,4,Mix2,180701,NA,(3R)-3-(2-carboxypropanoyloxy)-4-(trimethylazaniumyl)butanoate,XROYFEWIXXCPAW-BRFYHDHCSA-N,CC(C(=O)O)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C,kingdom: Organic_compounds; superclass: Lipids_and_lipid-like_molecules; class: Fatty_Acyls; subclass: Fatty_acid_esters; level 5: Acyl_carnitines; level 6: Acyl_carnitines; level 7: Acyl_carnitines; level 8: Acyl_carnitines
New2,HILIC,Ophthalmic acid,Ophthalmic Acid,Ophthalmate,Ophthalmic acid,NA,NA,NA,NA,NA,NA,C11H19N3O6,10.73,290.135212,[M+H],1,NA,NA,CHEBI:84058,TRUE,Aq,5,Mix1,180130,NA,(2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-1-oxobutan-2-yl]amino]-5-oxopentanoic acid,JCMUOFQHZLPHQP-BQBZGAKWSA-N,CCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Amino_acids_peptides_and_analogues; level 5: Peptides; level 6: Oligopeptides; level 7: Oligopeptides; level 8: Oligopeptides
New2,RP,Ophthalmic acid,Ophthalmic Acid,Ophthalmate,Ophthalmic acid,NA,NA,NA,NA,NA,NA,C11H19N3O6,0.77,290.135212,[M+H],1,NA,NA,CHEBI:84058,FALSE,Aq,NA,NA,180130,NA,(2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-1-oxobutan-2-yl]amino]-5-oxopentanoic acid,JCMUOFQHZLPHQP-BQBZGAKWSA-N,CCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Amino_acids_peptides_and_analogues; level 5: Peptides; level 6: Oligopeptides; level 7: Oligopeptides; level 8: Oligopeptides
New2,HILIC,O-Propionylcarnitine,Propionyl-L-carnitine,O-Propionylcarnitine,O Propionylcarnitine,NA,NA,NA,NA,NA,NA,C10H19NO4,5.63,218.139234,[M+H],1,cpd:C03017,NA,CHEBI:28867,TRUE,Aq,4,Mix1,180130,O-Propanoylcarnitine; O-Propionylcarnitine,3-propanoyloxy-4-(trimethylazaniumyl)butanoate,UFAHZIUFPNSHSL-UHFFFAOYSA-N,CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,kingdom: Organic_compounds; superclass: Lipids_and_lipid-like_molecules; class: Fatty_Acyls; subclass: Fatty_acid_esters; level 5: Acyl_carnitines; level 6: Acyl_carnitines; level 7: Acyl_carnitines; level 8: Acyl_carnitines
New2,RP,O-Propionylcarnitine,Propionyl-L-carnitine,O-Propionylcarnitine,O Propionylcarnitine,NA,NA,NA,NA,NA,NA,C10H19NO4,0.99,218.139234,[M+H],1,cpd:C03017,CHEBI:28867,CHEBI:74974,FALSE,Aq,0.25,NA,180130,O-Propanoylcarnitine; O-Propionylcarnitine,3-propanoyloxy-4-(trimethylazaniumyl)butanoate,UFAHZIUFPNSHSL-UHFFFAOYSA-N,CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,kingdom: Organic_compounds; superclass: Lipids_and_lipid-like_molecules; class: Fatty_Acyls; subclass: Fatty_acid_esters; level 5: Acyl_carnitines; level 6: Acyl_carnitines; level 7: Acyl_carnitines; level 8: Acyl_carnitines
Organic Acid,HILIC,Orotic acid,Orotic Acid,Orotic acid,Orotic acid,100 - 1000,0.78,13.9,<10 - 1000,0.554,3.7,C5H4N2O4,4.195,155.009283,[M-H],-1,cpd:C00295,NA,CHEBI:16742,TRUE,Aq,4,Mix1,160401,Orotate; Orotic acid; Uracil-6-carboxylic acid,"2,4-dioxo-1H-pyrimidine-6-carboxylic acid",PXQPEWDEAKTCGB-UHFFFAOYSA-N,C1=C(NC(=O)NC1=O)C(=O)O,kingdom: Organic_compounds; superclass: Organoheterocyclic_compounds; class: Diazines; subclass: Pyrimidines_and_pyrimidine_derivatives; level 5: Pyrimidinecarboxylic_acids_and_derivatives; level 6: Pyrimidinecarboxylic_acids; level 7: Pyrimidinecarboxylic_acids; level 8: Pyrimidinecarboxylic_acids
Organic Acid,HILIC,Oxalic acid,Oxalic Acid,Oxalic acid,Oxalic acid,500 - >10000,dl,dl,500 - >10000,0.717,19.8,C2H2O4,13.235,88.987485,[M-H],-1,cpd:C00209,NA,CHEBI:16995,TRUE,Aq,4,Mix1,160401,Oxalate; Oxalic acid; Ethanedioic acid,Oxalic acid,MUBZPKHOEPUJKR-UHFFFAOYSA-N,C(=O)(C(=O)O)O,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Dicarboxylic_acids_and_derivatives; level 5: Dicarboxylic_acids_and_derivatives; level 6: Dicarboxylic_acids_and_derivatives; level 7: Dicarboxylic_acids_and_derivatives; level 8: Dicarboxylic_acids_and_derivatives
Vitamin,RP,Pantothenic acid,Vitamin B5,Vit B5,Pantothenic acid,May-00,0.403,10.7,<0.5 - 5000,0.103,12.5,C9H17NO5,1.17,220.118498,[M+H],1,cpd:C00864,CHEBI:29032,CHEBI:7916,TRUE,Aq,0.25,NA,160401,Pantothenate; Pantothenic acid; (R)-Pantothenate,"3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid",GHOKWGTUZJEAQD-ZETCQYMHSA-N,CC(C)(CO)C(C(=O)NCCC(=O)O)O,NA
Lignin,RP,p-Coumaric acid,p-Coumaric Acid,p-Coumaric acid,p Coumaric acid,<0.5 - >10000,0,dl,50 - >10000,0.545,8.2,C9H8O3,5.385,165.05517,[M+H],1,cpd:C00811,CHEBI:32374,CHEBI:36090,TRUE,Aq,0.25,NA,160401,4-Coumarate; p-Coumaric acid; trans-4-Hydroxycinnamate; trans-p-Hydroxycinnamate; 4-Hydroxycinnamic acid; 4-Hydroxycinnamate,(E)-3-(4-hydroxyphenyl)prop-2-enoic acid,NGSWKAQJJWESNS-ZZXKWVIFSA-N,C1=CC(=CC=C1C=CC(=O)O)O,NA
Organic Acid,HILIC,Phosphoenolpyruvic acid,PEP,PEP,Phosphoenolpyruvic acid,1000 - >10000,0.668,30.4,500 - >10000,1.369,27.7,C3H5O6P,13.865,166.974553,[M-H],-1,cpd:C00074,NA,CHEBI:18021,TRUE,Aq,4,Mix1,160401,Phosphoenolpyruvate; Phosphoenolpyruvic acid; PEP,2-phosphonooxyprop-2-enoic acid,DTBNBXWJWCWCIK-UHFFFAOYSA-N,C=C(C(=O)O)OP(=O)(O)O,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Organic_phosphoric_acids_and_derivatives; subclass: Phosphate_esters; level 5: Phosphate_esters; level 6: Phosphate_esters; level 7: Phosphate_esters; level 8: Phosphate_esters
Quinone,RP,Phytonadione,Vitamin K1,Vit K1,Phytonadione,50 - >10000,0.903,12,<0.5 - >10000,0.683,8.2,C31H46O2,14.78,451.357605,[M+H],1,cpd:C02059,NA,CHEBI:18067,TRUE,Org,0.25,NA,160401,"Phylloquinone; Vitamin K1; Phytonadione; 2-Methyl-3-phytyl-1,4-naphthoquinone",NA,NA,NA,NA
New,HILIC,Proline betaine,Stachydrine hydrochloride,Proline betaine,Proline betaine,NA,NA,NA,NA,NA,NA,C7H13NO2,7.18,144.102454,[M+H],1,cpd:C10172,NA,CHEBI:35280,TRUE,Aq,0.5,Mix1,170331,Stachydrine; Proline betaine; L-Proline betaine,"(2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylate",CMUNUTVVOOHQPW-LURJTMIESA-N,C[N+]1(CCCC1C(=O)[O-])C,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Amino_acids_peptides_and_analogues; level 5: Amino_acids_and_derivatives; level 6: Alpha_amino_acids_and_derivatives; level 7: Proline_and_derivatives; level 8: Proline_and_derivatives
Co-enzyme A,HILIC,Propionyl-CoA,Propionyl CoA,Propionyl-CoA,Propionyl CoA,100 - >10000,0.527,20.5,20 - >10000,0.957,18,C24H40N7O17P3S,8.83,822.133609,[M-H],-1,cpd:C00100,NA,CHEBI:15539,TRUE,Aq,4,Mix1,160401,Propanoyl-CoA; Propionyl-CoA; Propionyl coenzyme A,NA,NA,NA,NA
New6,HILIC,Propionylglycine,Propionylglycine,Propionylglycine,Propionylglycine,NA,NA,NA,NA,NA,NA,C5H9NO3,5.52,130.050419,[M-H],-1,NA,NA,CHEBI:89836,TRUE,Aq,5,Mix1,190715,NA,2-(propanoylamino)acetic acid,WOMAZEJKVZLLFE-UHFFFAOYSA-N,CCC(=O)NCC(=O)O,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Amino_acids_peptides_and_analogues; level 5: Amino_acids_and_derivatives; level 6: Alpha_amino_acids_and_derivatives; level 7: N-acyl-alpha_amino_acids_and_derivatives; level 8: N-acyl-alpha_amino_acids
Vitamin,RP,Pyridoxal,Pyridoxal,Pyridoxal,Pyridoxal,5 - >10000,0.315,3.9,250 - >10000,0.246,3.8,C8H9NO3,0.86,168.066069,[M+H],1,cpd:C00250,NA,CHEBI:17310,TRUE,Aq,0.25,NA,160401,Pyridoxal,3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde,RADKZDMFGJYCBB-UHFFFAOYSA-N,CC1=NC=C(C(=C1O)C=O)CO,NA
Vitamin,RP,Pyridoxal phosphate,Pyridoxal Phosphate,PLP,Pyridoxal phosphate,50 - >10000,0.017,11.6,<0.5 - 5000,0.108,10.2,C8H10NO6P,0.78,248.032402,[M+H],1,cpd:C00018,NA,CHEBI:18405,TRUE,Aq,0.25,NA,160401,Pyridoxal phosphate; Pyridoxal 5-phosphate; Pyridoxal 5'-phosphate; PLP,(4-formyl-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate,NGVDGCNFYWLIFO-UHFFFAOYSA-N,CC1=NC=C(C(=C1O)C=O)COP(=O)(O)O,NA
Internal Standard,RP,"Pyridoxal, 2H3","Pyridoxal, D3","Pyridoxal, 2H3",Pyridoxal 2H3,NA,NA,NA,NA,NA,NA,C8D3H7NO3,0.86,171.0843,[M+H],1,NA,NA,NA,TRUE,Aq,0.2,NA,170301,NA,NA,NA,NA,NA
Vitamin,RP,Pyridoxamine,Pyridoxamine,Pyridoxamine,Pyridoxamine,50 - >10000,0.055,2.3,<0.5 - 500,0.01,9.8,C8H12N2O2,0.65,169.097703,[M+H],1,cpd:C00534,NA,CHEBI:16410,TRUE,Aq,0.25,NA,160401,Pyridoxamine; PM,4-(aminomethyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol,NHZMQXZHNVQTQA-UHFFFAOYSA-N,CC1=NC=C(C(=C1O)CN)CO,NA
Vitamin,RP,Pyridoxine,Vitamin B6,Vit B6,Pyridoxine,5 - >10000,0.286,2.6,5000 - 5000,0.25,3.4,C8H11NO3,0.88,170.081719,[M+H],1,cpd:C00314,NA,CHEBI:16709,TRUE,Aq,0.25,NA,160401,Pyridoxine; Pyridoxol,NA,NA,NA,NA
Vitamin rhodopsin,RP,Retinal,trans Retinal,Retinal,Retinal,50 - >10000,0.635,21.8,5 - >10000,0.596,6.3,C20H28O,12.52,285.22184,[M+H],1,cpd:C00376,NA,CHEBI:17898,TRUE,Org,NA,NA,160401,Retinal; Vitamin A aldehyde; Retinene; all-trans-Retinal; all-trans-Vitamin A aldehyde; all-trans-Retinene,"(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal",NCYCYZXNIZJOKI-OVSJKPMPSA-N,CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=O)C)C,NA
Vitamin rhodopsin,RP,Retinoic acid,Retinoic Acid,Retinoic acid,Retinoic acid,50 - >10000,2.058,10.3,5 - >10000,2.006,7.2,C20H28O2,11.97,301.216755,[M+H],1,cpd:C00777,NA,CHEBI:15367,TRUE,Org,0.25,NA,160401,Retinoate; Retinoic acid; Vitamin A acid; all-trans-Retinoate; Tretin M; all-trans-Vitamin A1 acid,"(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid",SHGAZHPCJJPHSC-YCNIQYBTSA-N,CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C,NA
Vitamin,RP,Riboflavin,Vitamin B2,Vit B2,Riboflavin,5 - >10000,0.89,3.5,<0.5 - >10000,0.739,2.6,C17H20N4O6,4.39,377.146111,[M+H],1,cpd:C00255,NA,CHEBI:17015,TRUE,Aq,0.25,NA,160401,"Riboflavin; Lactoflavin; 7,8-Dimethyl-10-ribitylisoalloxazine; Vitamin B2",NA,NA,NA,NA
Redox,HILIC,Riboflavin-5-phosphate,Riboflavin Monophosphate,RMP,RMP,100 - >10000,0.552,17.9,20 - >10000,0.902,12,C17H21N4O9P,8.6,455.096794,[M-H],-1,cpd:C00061,NA,CHEBI:17621,FALSE,Aq,4,Mix2,160401,FMN; Riboflavin-5-phosphate; Flavin mononucleotide,"[(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] dihydrogen phosphate",FVTCRASFADXXNN-SCRDCRAPSA-N,CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O,kingdom: Organic_compounds; superclass: Nucleosides_nucleotides_and_analogues; class: Flavin_nucleotides; subclass: Flavin_nucleotides; level 5: Flavin_nucleotides; level 6: Flavin_nucleotides; level 7: Flavin_nucleotides; level 8: Flavin_nucleotides
Redox,HILIC,Riboflavin-5-phosphate,Riboflavin Monophosphate,RMP,RMP,NA,NA,NA,NA,NA,NA,C17H21N4O9P,8.6,457.112444,[M+H],1,cpd:C00061,NA,CHEBI:17621,TRUE,Aq,4,Mix2,160401,FMN; Riboflavin-5-phosphate; Flavin mononucleotide,"[(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] dihydrogen phosphate",FVTCRASFADXXNN-SCRDCRAPSA-N,CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O,kingdom: Organic_compounds; superclass: Nucleosides_nucleotides_and_analogues; class: Flavin_nucleotides; subclass: Flavin_nucleotides; level 5: Flavin_nucleotides; level 6: Flavin_nucleotides; level 7: Flavin_nucleotides; level 8: Flavin_nucleotides
Redox,RP,Riboflavin-5-phosphate,Riboflavin Monophosphate,RMP,RMP,NA,NA,NA,NA,NA,NA,C17H21N4O9P,3.1,455.096794,[M-H],-1,cpd:C00061,NA,CHEBI:17621,FALSE,Aq,0.5,NA,180130,FMN; Riboflavin-5-phosphate; Flavin mononucleotide,"[(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] dihydrogen phosphate",FVTCRASFADXXNN-SCRDCRAPSA-N,CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O,kingdom: Organic_compounds; superclass: Nucleosides_nucleotides_and_analogues; class: Flavin_nucleotides; subclass: Flavin_nucleotides; level 5: Flavin_nucleotides; level 6: Flavin_nucleotides; level 7: Flavin_nucleotides; level 8: Flavin_nucleotides
Redox,RP,Riboflavin-5-phosphate,Riboflavin Monophosphate,RMP,RMP,NA,NA,NA,NA,NA,NA,C17H21N4O9P,3.1,455.096794,[M-H],-1,cpd:C00061,NA,CHEBI:17621,FALSE,Aq,0.5,NA,180130,FMN; Riboflavin-5-phosphate; Flavin mononucleotide,"[(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] dihydrogen phosphate",FVTCRASFADXXNN-SCRDCRAPSA-N,CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O,kingdom: Organic_compounds; superclass: Nucleosides_nucleotides_and_analogues; class: Flavin_nucleotides; subclass: Flavin_nucleotides; level 5: Flavin_nucleotides; level 6: Flavin_nucleotides; level 7: Flavin_nucleotides; level 8: Flavin_nucleotides
Amino Acid synthesis,HILIC,S-Adenosylhomocysteine,Adenosyl Homocysteine,SAH,SAH,100 - >10000,0.81,18.9,<10 - 1000,0.7,11.9,C14H20N6O5S,10.85,385.129416,[M+H],1,cpd:C00021,NA,CHEBI:16680,FALSE,Aq,4,Mix1,160401,S-Adenosyl-L-homocysteine; S-Adenosylhomocysteine,"(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid",ZJUKTBDSGOFHSH-WFMPWKQPSA-N,C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N,kingdom: Organic_compounds; superclass: Nucleosides_nucleotides_and_analogues; class: 5-deoxyribonucleosides; subclass: 5-deoxy-5-thionucleosides; level 5: 5-deoxy-5-thionucleosides; level 6: 5-deoxy-5-thionucleosides; level 7: 5-deoxy-5-thionucleosides; level 8: 5-deoxy-5-thionucleosides
Amino Acid synthesis,RP,S-Adenosylhomocysteine,Adenosyl Homocysteine,SAH,SAH,50 - >10000,0.245,35.9,May-00,0.118,2.2,C14H20N6O5S,0.96,385.129416,[M+H],1,cpd:C00021,NA,CHEBI:16680,TRUE,Aq,0.25,NA,160401,S-Adenosyl-L-homocysteine; S-Adenosylhomocysteine,"(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid",ZJUKTBDSGOFHSH-WFMPWKQPSA-N,C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N,kingdom: Organic_compounds; superclass: Nucleosides_nucleotides_and_analogues; class: 5-deoxyribonucleosides; subclass: 5-deoxy-5-thionucleosides; level 5: 5-deoxy-5-thionucleosides; level 6: 5-deoxy-5-thionucleosides; level 7: 5-deoxy-5-thionucleosides; level 8: 5-deoxy-5-thionucleosides
Amino Acid synthesis,HILIC,S-Adenosylmethionine,Adenosyl Methionine,SAM,SAM,1000 - >10000,0.817,35.3,20 - >10000,1.066,22.8,C15H22N6O5S,13.01,399.145066,[M+H],1,cpd:C00019,NA,CHEBI:15414,FALSE,Aq,4,Mix1,160401,S-Adenosyl-L-methionine; S-Adenosylmethionine; AdoMet; SAM,"(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate",MEFKEPWMEQBLKI-AIRLBKTGSA-N,C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O,kingdom: Organic_compounds; superclass: Nucleosides_nucleotides_and_analogues; class: 5-deoxyribonucleosides; subclass: 5-deoxy-5-thionucleosides; level 5: 5-deoxy-5-thionucleosides; level 6: 5-deoxy-5-thionucleosides; level 7: 5-deoxy-5-thionucleosides; level 8: 5-deoxy-5-thionucleosides
Amino Acid synthesis,RP,S-Adenosylmethionine,Adenosyl Methionine,SAM,SAM,500 - >10000,0.064,7,50 - >10000,0.091,4.4,C15H22N6O5S,0.71,399.145066,[M+H],1,cpd:C00019,NA,CHEBI:15414,TRUE,Aq,0.25,NA,160401,S-Adenosyl-L-methionine; S-Adenosylmethionine; AdoMet; SAM,"(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate",MEFKEPWMEQBLKI-AIRLBKTGSA-N,C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O,kingdom: Organic_compounds; superclass: Nucleosides_nucleotides_and_analogues; class: 5-deoxyribonucleosides; subclass: 5-deoxy-5-thionucleosides; level 5: 5-deoxy-5-thionucleosides; level 6: 5-deoxy-5-thionucleosides; level 7: 5-deoxy-5-thionucleosides; level 8: 5-deoxy-5-thionucleosides
Antioxidant,HILIC,Salicylic acid,Salicylic Acid,Salicylic acid,Salicylic acid,<10 - >10000,0.945,12.3,<10 - >10000,1.047,4.1,C7H6O3,2.2,137.02387,[M-H],-1,cpd:C00805,CHEBI:16914,CHEBI:30762,TRUE,Aq,4,Mix1,160401,Salicylate; o-Hydroxybenzoic acid; Salicylic acid,2-hydroxybenzoic acid,YGSDEFSMJLZEOE-UHFFFAOYSA-N,C1=CC=C(C(=C1)C(=O)O)O,kingdom: Organic_compounds; superclass: Benzenoids; class: Benzene_and_substituted_derivatives; subclass: Benzoic_acids_and_derivatives; level 5: Hydroxybenzoic_acid_derivatives; level 6: Salicylic_acid_and_derivatives; level 7: Salicylic_acids; level 8: Salicylic_acids
Glycine metabolite,HILIC,Sarcosine,Sarcosine,Sarcosine,Sarcosine,1000 - >10000,0.628,28,20 - 1000,0.397,5.8,C3H7NO2,10.6,90.055504,[M+H],1,cpd:C00213,NA,CHEBI:15611,TRUE,Aq,4,Mix2,160401,Sarcosine; N-Methylglycine,2-(methylamino)acetic acid,FSYKKLYZXJSNPZ-UHFFFAOYSA-N,CNCC(=O)O,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Amino_acids_peptides_and_analogues; level 5: Amino_acids_and_derivatives; level 6: Alpha_amino_acids_and_derivatives; level 7: Alpha_amino_acids; level 8: Alpha_amino_acids
New2,HILIC,S-Farnesyl-L-cysteine methyl ester,S-Farnesyl-L-cysteine Methyl Ester,S-Fcme,S Fcme,NA,NA,NA,NA,NA,NA,C19H33NO2S,1.58,340.231026,[M+H],1,NA,NA,CHEBI:87167,FALSE,Aq,NA,NA,180130,NA,"methyl (2R)-2-amino-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate",SIEHZFPZQUNSAS-GCVUPTOQSA-N,CC(=CCCC(=CCCC(=CCSCC(C(=O)OC)N)C)C)C,kingdom: Organic_compounds; superclass: Lipids_and_lipid-like_molecules; class: Prenol_lipids; subclass: Sesquiterpenoids; level 5: Sesquiterpenoids; level 6: Sesquiterpenoids; level 7: Sesquiterpenoids; level 8: Sesquiterpenoids
New2,RP,S-Farnesyl-L-cysteine methyl ester,S-Farnesyl-L-cysteine Methyl Ester,S-Fcme,S Fcme,NA,NA,NA,NA,NA,NA,C19H33NO2S,10.43,340.231026,[M+H],1,NA,NA,CHEBI:90511,TRUE,Aq,0.5,NA,180130,NA,"methyl (2R)-2-amino-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate",SIEHZFPZQUNSAS-GCVUPTOQSA-N,CC(=CCCC(=CCCC(=CCSCC(C(=O)OC)N)C)C)C,kingdom: Organic_compounds; superclass: Lipids_and_lipid-like_molecules; class: Prenol_lipids; subclass: Sesquiterpenoids; level 5: Sesquiterpenoids; level 6: Sesquiterpenoids; level 7: Sesquiterpenoids; level 8: Sesquiterpenoids
Amino Acid synthesis,HILIC,Shikimic acid,Shikimic Acid,Shikimic acid,Shikimic acid,<10 - 1000,dl,dl,100 - 1000,0.938,13.8,C7H10O5,10.97,173.045,[M-H],-1,cpd:C00493,NA,CHEBI:16119,TRUE,Aq,5,Mix1,160401,"Shikimate; Shikimic acid; 3,4,5-Trihydroxy-1-cyclohexenecarboxylic acid","(3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylic acid",JXOHGGNKMLTUBP-HSUXUTPPSA-N,C1C(C(C(C=C1C(=O)O)O)O)O,kingdom: Organic_compounds; superclass: Organic_oxygen_compounds; class: Organooxygen_compounds; subclass: Alcohols_and_polyols; level 5: Cyclic_alcohols_and_derivatives; level 6: Cyclitols_and_derivatives; level 7: Shikimic_acids_and_derivatves; level 8: Shikimic_acids_and_derivatves
Lignin,RP,Sinapic acid,Sinapic Acid,Sinapic acid,Sinapic acid,<0.5 - >10000,0.707,2.2,50 - >10000,0.7,4.5,C11H12O5,5.985,225.0763,[M+H],1,cpd:C00482,CHEBI:15714,CHEBI:77131,TRUE,Aq,0.25,NA,160401,"Sinapate; Sinapic acid; 3,5-Dimethoxy-4-hydroxycinnamic acid","(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid",PCMORTLOPMLEFB-ONEGZZNKSA-N,COC1=CC(=CC(=C1O)OC)C=CC(=O)O,NA
Sulfur,HILIC,Sodium 2-mercaptoethanesulfonate,MESNA (Sodium 2-mercaptoethanesulfonate),MESNA,MESNA,<10 - 1000,0.266,20.6,<10 - 1000,0.953,7.8,C2H5O3S2,2.67,140.968013,[M],-1,NA,NA,CHEBI:31824,TRUE,Aq,4,Mix2,160401,NA,sodium;2-sulfanylethanesulfonate,XOGTZOOQQBDUSI-UHFFFAOYSA-M,C(CS(=O)(=O)[O-])S.[Na+],kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Organic_sulfonic_acids_and_derivatives; subclass: Organosulfonic_acids_and_derivatives; level 5: Organosulfonic_acids; level 6: Organosulfonic_acids; level 7: Organosulfonic_acids; level 8: Organosulfonic_acids
Sterol precursor,RP,Squalene,Squalene,Squalene,Squalene,NA,NA,NA,NA,NA,NA,C30H50,15.02,411.399075,[M+H],1,cpd:C00751,NA,CHEBI:15440,TRUE,Org,0.25,NA,160401,Squalene; Spinacene; Supraene,"(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene",YYGNTYWPHWGJRM-AAJYLUCBSA-N,CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC=C(C)C)C)C)C,NA
Organic Acid,HILIC,Succinic acid,Succinic Acid,Succinic acid,Succinic acid,1000 - >10000,dl,dl,500 - 1000,0.965,12.2,C4H6O4,11.9,117.018785,[M-H],-1,cpd:C00042,NA,CHEBI:15741,TRUE,Aq,4,Mix1,160401,Succinate; Succinic acid; Butanedionic acid; Ethylenesuccinic acid,butanedioic acid,KDYFGRWQOYBRFD-UHFFFAOYSA-N,C(CC(=O)O)C(=O)O,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Dicarboxylic_acids_and_derivatives; level 5: Dicarboxylic_acids_and_derivatives; level 6: Dicarboxylic_acids_and_derivatives; level 7: Dicarboxylic_acids_and_derivatives; level 8: Dicarboxylic_acids_and_derivatives
Internal Standard,HILIC,"Succinic acid, 2H4","Succinic Acid, D4","Succinic acid, 2H4",Succinic acid 2H4,NA,NA,NA,NA,NA,NA,C4D4H2O4,11.9,121.0444,[M-H],-1,NA,NA,NA,TRUE,Aq,10,NA,160401,NA,NA,NA,NA,NA
New3,HILIC,Succinic semialdehyde,Succinic semialdehyde,SSA,Succinic semialdehyde,NA,NA,NA,NA,NA,NA,C4H6O3,6.51,101.02387,[M-H],-1,cpd:C00232,NA,CHEBI:16265,TRUE,Aq,4,Mix2,180701,Succinate semialdehyde; Succinic semialdehyde; 4-Oxobutanoate,4-oxobutanoic acid,UIUJIQZEACWQSV-UHFFFAOYSA-N,C(CC(=O)O)C=O,kingdom: Organic_compounds; superclass: Lipids_and_lipid-like_molecules; class: Fatty_Acyls; subclass: Fatty_acids_and_conjugates; level 5: Straight_chain_fatty_acids; level 6: Straight_chain_fatty_acids; level 7: Straight_chain_fatty_acids; level 8: Straight_chain_fatty_acids
Co-enzyme A,HILIC,Succinyl-CoA,Succinyl CoA,Succinyl-CoA,Succinyl CoA,100 - >10000,0.637,17.5,20 - >10000,0.968,21.2,C25H40N7O19P3S,12.965,866.123439,[M-H],-1,cpd:C00091,NA,CHEBI:15380,TRUE,Aq,4,Mix1,160401,Succinyl-CoA; Succinyl coenzyme A,"4-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4-oxobutanoic acid",VNOYUJKHFWYWIR-ITIYDSSPSA-N,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)CCC(=O)O)O,kingdom: Organic_compounds; superclass: Lipids_and_lipid-like_molecules; class: Fatty_Acyls; subclass: Fatty_acyl_thioesters; level 5: Acyl_CoAs; level 6: Acyl_CoAs; level 7: Acyl_CoAs; level 8: Acyl_CoAs
New6,HILIC,Succinylglycine,Succinylglycine,Succinylglycine,Succinylglycine,NA,NA,NA,NA,NA,NA,C6H9NO5,12.58,176.055899,[M+H],1,NA,NA,NA,TRUE,Aq,4,Mix1,190715,NA,4-(carboxymethylamino)-4-oxobutanoic acid,HQESMQVYRAJTEA-UHFFFAOYSA-N,C(CC(=O)O)C(=O)NCC(=O)O,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Amino_acids_peptides_and_analogues; level 5: Amino_acids_and_derivatives; level 6: Alpha_amino_acids_and_derivatives; level 7: N-acyl-alpha_amino_acids_and_derivatives; level 8: N-acyl-alpha_amino_acids
New,HILIC,Sucrose,Sucrose,Sucrose,Sucrose,NA,NA,NA,NA,NA,NA,C12H22O11,11.93,341.10839,[M-H],-1,cpd:C00089,NA,CHEBI:17992,TRUE,Aq,5,Mix1,170331,Sucrose; Cane sugar; Saccharose; 1-alpha-D-Glucopyranosyl-2-beta-D-fructofuranoside,"(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol",CZMRCDWAGMRECN-UGDNZRGBSA-N,C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O,kingdom: Organic_compounds; superclass: Organic_oxygen_compounds; class: Organooxygen_compounds; subclass: Carbohydrates_and_carbohydrate_conjugates; level 5: Glycosyl_compounds; level 6: O-glycosyl_compounds; level 7: O-glycosyl_compounds; level 8: O-glycosyl_compounds
Internal Standard,HILIC,"Sucrose, 13C","Sucrose, 13C","Sucrose, 13C",Sucrose 13C,NA,NA,NA,NA,NA,NA,C(13)12H22O11,11.77,353.1497,[M-H],-1,NA,NA,NA,TRUE,Aq,5,NA,170601,NA,NA,NA,NA,NA
New3,HILIC,Sulfanilic acid,Sulfanilic Acid,Sulfanilic acid,Sulfanilic acid,NA,NA,NA,NA,NA,NA,C6H7NO3S,7.23,172.006841,[M-H],-1,cpd:C06335,CHEBI:27500,CHEBI:20313,TRUE,Aq,4,Mix2,180701,4-Aminobenzenesulfonate; 4-Aminobenzenesulfonic acid; p-Aminobenzenesulfonic acid; Sulfanilic acid,4-aminobenzenesulfonic acid,HVBSAKJJOYLTQU-UHFFFAOYSA-N,C1=CC(=CC=C1N)S(=O)(=O)O,kingdom: Organic_compounds; superclass: Benzenoids; class: Benzene_and_substituted_derivatives; subclass: Benzenesulfonic_acids_and_derivatives; level 5: Benzenesulfonic_acids_and_derivatives; level 6: Benzenesulfonic_acids_and_derivatives; level 7: Benzenesulfonic_acids_and_derivatives; level 8: Benzenesulfonic_acids_and_derivatives
Sulfur,HILIC,Sulfoacetic acid,Sulfoacetic Acid,Sulfoacetic acid,Sulfoacetic acid,<10 - >10000,0.906,19.8,<10 - 1000,0.909,3,C2H4O5S,13.9,138.970122,[M-H],-1,cpd:C14179,NA,CHEBI:50519,TRUE,Aq,4,Mix2,160401,Sulfoacetate; Sulfoacetic acid,2-sulfoacetic acid,AGGIJOLULBJGTQ-UHFFFAOYSA-N,C(C(=O)O)S(=O)(=O)O,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Organic_sulfonic_acids_and_derivatives; subclass: Organosulfonic_acids_and_derivatives; level 5: Organosulfonic_acids; level 6: Organosulfonic_acids; level 7: Organosulfonic_acids; level 8: Organosulfonic_acids
Internal Standard,HILIC,"Sulfoacetic acid, 13C2","Sulfoacetic Acid, 13C2","Sulfoacetic acid, 13C2",Sulfoacetic acid 13C2,NA,NA,NA,NA,NA,NA,C(13)2H4O5S,13.9,140.9774,[M-H],-1,NA,NA,NA,TRUE,Aq,2.5,NA,160401,NA,NA,NA,NA,NA
Sulfur,HILIC,Sulfolactic Acid,Sulfolactic Acid,Sulfolactic acid,Sulfolactic Acid,10000 - >10000,1.416,19.1,10000 - >10000,1.768,9.1,C3H6O6S,13.275,168.980687,[M-H],-1,cpd:C11537,CHEBI:48291,CHEBI:50519,TRUE,Aq,16,Mix2,160401,(2R)-3-Sulfolactate; (R)-3-Sulfolactate,2-hydroxy-2-sulfopropanoic acid,COMVEZIIQHBEJL-UHFFFAOYSA-N,CC(C(=O)O)(O)S(=O)(=O)O,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Hydroxy_acids_and_derivatives; subclass: Alpha_hydroxy_acids_and_derivatives; level 5: Alpha_hydroxy_acids_and_derivatives; level 6: Alpha_hydroxy_acids_and_derivatives; level 7: Alpha_hydroxy_acids_and_derivatives; level 8: Alpha_hydroxy_acids_and_derivatives
Lignin,RP,Syringaldehyde,Syringaldehyde,Syringaldehyde,Syringaldehyde,50 - >10000,0.823,10.1,50 - >10000,0.67,5.2,C9H10O4,5.48,183.065735,[M+H],1,NA,NA,CHEBI:67380,TRUE,Aq,0.25,NA,160401,NA,"4-hydroxy-3,5-dimethoxybenzaldehyde",KCDXJAYRVLXPFO-UHFFFAOYSA-N,COC1=CC(=CC(=C1O)OC)C=O,NA
Lignin,RP,Syringic acid,Syringic Acid,Syringic acid,Syringic acid,500 - >10000,0.716,9.7,50 - >10000,1.125,8.9,C9H10O5,4.88,199.06065,[M+H],1,cpd:C10833,NA,CHEBI:68329,TRUE,Aq,0.25,NA,160401,"Syringic acid; Syringate; 4-Hydroxy-3,5-dimethoxybenzoate; Gallic acid 3,5-dimethyl ether","4-hydroxy-3,5-dimethoxybenzoic acid",JMSVCTWVEWCHDZ-UHFFFAOYSA-N,COC1=CC(=CC(=C1O)OC)C(=O)O,NA
Sulfur,HILIC,Taurine,Taurine,Taurine,Taurine,<10 - 1000,0.481,5.2,<10 - 1000,0.228,3.3,C2H7NO3S,11.13,124.006841,[M-H],-1,cpd:C00245,NA,CHEBI:15891,TRUE,Aq,4,Mix2,160401,Taurine; 2-Aminoethanesulfonic acid; Aminoethylsulfonic acid,2-aminoethanesulfonic acid,XOAAWQZATWQOTB-UHFFFAOYSA-N,C(CS(=O)(=O)O)N,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Organic_sulfonic_acids_and_derivatives; subclass: Organosulfonic_acids_and_derivatives; level 5: Organosulfonic_acids; level 6: Organosulfonic_acids; level 7: Organosulfonic_acids; level 8: Organosulfonic_acids
Sulfur,HILIC,Taurine,Taurine,Taurine,Taurine,NA,NA,NA,NA,NA,NA,C2H7NO3S,11.12,126.022491,[M+H],1,cpd:C00245,NA,CHEBI:15891,FALSE,Aq,4,Mix2,160401,Taurine; 2-Aminoethanesulfonic acid; Aminoethylsulfonic acid,2-aminoethanesulfonic acid,XOAAWQZATWQOTB-UHFFFAOYSA-N,C(CS(=O)(=O)O)N,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Organic_sulfonic_acids_and_derivatives; subclass: Organosulfonic_acids_and_derivatives; level 5: Organosulfonic_acids; level 6: Organosulfonic_acids; level 7: Organosulfonic_acids; level 8: Organosulfonic_acids
Internal Standard,HILIC,"Taurine, 2H4","Taurine, D4","Taurine, 2H4",Taurine 2H4,NA,NA,NA,NA,NA,NA,C2D4H3NO3S,10,128.0325,[M-H],-1,NA,NA,NA,TRUE,Aq,1,NA,160401,NA,NA,NA,NA,NA
Vitamin,RP,Thiamine,Vitamin B1,Vit B1,Thiamine,500 - >10000,0.34,3.2,50 - 2500,0.086,6.6,C12H17N4OS,0.69,265.112308,[M],1,cpd:C00378,NA,CHEBI:18385,TRUE,Aq,0.25,NA,160401,Thiamine; Thiamin; Vitamin B1; Aneurin; Antiberiberi factor,"2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol",JZRWCGZRTZMZEH-UHFFFAOYSA-N,CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO,NA
Vitamin (B1-derivative),HILIC,Thiamine diphosphate,Thiamine pyrophosphate,TPP,Thiamine diphosphate,100 - >10000,0.929,23.1,100 - >10000,1.164,19.6,C12H19N4O7P2S,13.765,425.044974,[M],1,cpd:C00068,NA,CHEBI:9532,TRUE,Aq,4,Mix1,160401,Thiamin diphosphate; Thiamine diphosphate; Thiamin pyrophosphate; TPP; ThPP,"2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate",AYEKOFBPNLCAJY-UHFFFAOYSA-O,CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)O,kingdom: Organic_compounds; superclass: Organoheterocyclic_compounds; class: Diazines; subclass: Pyrimidines_and_pyrimidine_derivatives; level 5: Thiamines; level 6: Thiamine_phosphates; level 7: Thiamine_phosphates; level 8: Thiamine_phosphates
Vitamin (B1-derivative),RP,Thiamine diphosphate,thiamine pyrophosphate,TPP,Thiamine diphosphate,NA,0.026,65.4,NA,0.073,12.8,C12H19N4O7P2S,0.67,425.044974,[M],1,cpd:C00068,NA,CHEBI:9532,FALSE,Aq,0.25,NA,160401,Thiamin diphosphate; Thiamine diphosphate; Thiamin pyrophosphate; TPP; ThPP,"2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate",AYEKOFBPNLCAJY-UHFFFAOYSA-O,CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)O,kingdom: Organic_compounds; superclass: Organoheterocyclic_compounds; class: Diazines; subclass: Pyrimidines_and_pyrimidine_derivatives; level 5: Thiamines; level 6: Thiamine_phosphates; level 7: Thiamine_phosphates; level 8: Thiamine_phosphates
Vitamin (B1-derivative),HILIC,Thiamine monophosphate,Thiamine monophosphate,TMP,Thiamine monophosphate,100 - >10000,0.821,13.5,<10 - >10000,1.08,17.3,C12H18N4O4PS,11.5,345.078641,[M],1,cpd:C01081,NA,CHEBI:9533,TRUE,Aq,4,Mix1,160401,Thiamin monophosphate; Thiamine monophosphate; Thiamin phosphate; Thiamine phosphate; TMP,"2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl dihydrogen phosphate",HZSAJDVWZRBGIF-UHFFFAOYSA-O,CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)O,kingdom: Organic_compounds; superclass: Organoheterocyclic_compounds; class: Diazines; subclass: Pyrimidines_and_pyrimidine_derivatives; level 5: Thiamines; level 6: Thiamine_phosphates; level 7: Thiamine_phosphates; level 8: Thiamine_phosphates
Vitamin (B1-derivative),RP,Thiamine monophosphate,Thiamine monophosphate,TMP,Thiamine monophosphate,NA,0.014,27.6,NA,0.01,13.8,C12H18N4O4PS,0.67,345.078641,[M],1,cpd:C01081,NA,CHEBI:9533,FALSE,Aq,0.25,NA,160401,Thiamin monophosphate; Thiamine monophosphate; Thiamin phosphate; Thiamine phosphate; TMP,"2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl dihydrogen phosphate",HZSAJDVWZRBGIF-UHFFFAOYSA-O,CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)O,kingdom: Organic_compounds; superclass: Organoheterocyclic_compounds; class: Diazines; subclass: Pyrimidines_and_pyrimidine_derivatives; level 5: Thiamines; level 6: Thiamine_phosphates; level 7: Thiamine_phosphates; level 8: Thiamine_phosphates
Internal Standard,RP,"Thiamine, 13C3","Thiamine Hydrochloride, 13C3","Thiamine, 13C3",Thiamine 13C3,NA,NA,NA,NA,NA,NA,C(13)4C8H17N4OS,0.69,269.1252,[M],1,NA,NA,CHEBI:49105,TRUE,Aq,0.2,NA,170301,NA,NA,NA,NA,NA
Antibiotic,RP,Thiotropocin,Tropodithietic acid,Thiotropocin,Thiotropocin,500 - >10000,0,223.6,50 - 5000,0.05,38.5,C8H4O3S2,6.47,212.968013,[M+H],1,cpd:C12105,NA,CHEBI:29694,TRUE,Aq,0.25,NA,160401,Thiotropocin,"8-sulfanylcyclohepta[c]oxathiole-3,4-dione",RWJXTYSZCDAMCD-UHFFFAOYSA-N,C1=CC(=O)C2=C(C(=C1)S)SOC2=O,NA
New6,HILIC,Threonic acid,Threonic acid,Threonic acid,Threonic acid,NA,NA,NA,NA,NA,NA,C4H8O5,10.37,135.02935,[M-H],-1,NA,NA,CHEBI:15908,TRUE,Aq,4,Mix1,190715,NA,"(2S,3R)-2,3,4-trihydroxybutanoic acid",JPIJQSOTBSSVTP-GBXIJSLDSA-N,C(C(C(C(=O)O)O)O)O,kingdom: Organic_compounds; superclass: Organic_oxygen_compounds; class: Organooxygen_compounds; subclass: Carbohydrates_and_carbohydrate_conjugates; level 5: Sugar_acids_and_derivatives; level 6: Sugar_acids_and_derivatives; level 7: Sugar_acids_and_derivatives; level 8: Sugar_acids_and_derivatives
Nucleoside,HILIC,Thymidine,Thymidine,Thymidine,Thymidine,1000 - >10000,0.909,17.7,500 - 1000,1.336,21.1,C10H14N2O5,3.27,241.082448,[M-H],-1,cpd:C00214,NA,CHEBI:17748,TRUE,Aq,4,Mix1,160401,Thymidine; Deoxythymidine,"1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione",IQFYYKKMVGJFEH-XLPZGREQSA-N,CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O,kingdom: Organic_compounds; superclass: Nucleosides_nucleotides_and_analogues; class: Pyrimidine_nucleosides; subclass: Pyrimidine_2-deoxyribonucleosides; level 5: Pyrimidine_2-deoxyribonucleosides; level 6: Pyrimidine_2-deoxyribonucleosides; level 7: Pyrimidine_2-deoxyribonucleosides; level 8: Pyrimidine_2-deoxyribonucleosides
Nucleic Acid,HILIC,Thymine,Thymine,Thymine,Thymine,NA,NA,NA,NA,NA,NA,C5H6N2O2,3.02,127.050753,[M+H],1,cpd:C00178,NA,CHEBI:17821,FALSE,Aq,4,Mix2,160401,Thymine; 5-Methyluracil,"5-methyl-1H-pyrimidine-2,4-dione",RWQNBRDOKXIBIV-UHFFFAOYSA-N,CC1=CNC(=O)NC1=O,kingdom: Organic_compounds; superclass: Organoheterocyclic_compounds; class: Diazines; subclass: Pyrimidines_and_pyrimidine_derivatives; level 5: Hydroxypyrimidines; level 6: Hydroxypyrimidines; level 7: Hydroxypyrimidines; level 8: Hydroxypyrimidines
Nucleic Acid,HILIC,Thymine,Thymine,Thymine,Thymine,100 - >10000,0.913,10.4,100 - 1000,1.113,2.5,C5H6N2O2,3.02,125.035103,[M-H],-1,cpd:C00178,NA,CHEBI:17821,TRUE,Aq,4,Mix2,160401,Thymine; 5-Methyluracil,"5-methyl-1H-pyrimidine-2,4-dione",RWQNBRDOKXIBIV-UHFFFAOYSA-N,CC1=CNC(=O)NC1=O,kingdom: Organic_compounds; superclass: Organoheterocyclic_compounds; class: Diazines; subclass: Pyrimidines_and_pyrimidine_derivatives; level 5: Hydroxypyrimidines; level 6: Hydroxypyrimidines; level 7: Hydroxypyrimidines; level 8: Hydroxypyrimidines
Internal Standard,HILIC,"Thymine, 2H4","Thymine, D4","Thymine, 2H4",Thymine 2H4,NA,NA,NA,NA,NA,NA,C5D4H2N2O2,3.06,129.0602,[M-H],-1,NA,NA,NA,TRUE,Aq,6,NA,190514,NA,NA,NA,NA,NA
Lignin,RP,trans-Cinnamic acid,trans cinnamic acid,trans-Cinnamic acid,trans Cinnamic acid,50 - >10000,0.467,4.2,500 - >10000,0.546,2.9,C9H8O2,6.2,131.04969,[M-OH],1,cpd:C00423,CHEBI:15669,CHEBI:35697,TRUE,Aq,0.25,NA,160401,trans-Cinnamate; trans-Cinnamic acid; (E)-Cinnamate; (2E)-3-Phenylprop-2-enoate,(E)-3-phenylprop-2-enoic acid,WBYWAXJHAXSJNI-VOTSOKGWSA-N,C1=CC=C(C=C1)C=CC(=O)O,NA
Antioxidant,HILIC,Trehalose,Trehalose,Trehalose,Trehalose,100 - >10000,0.751,18.1,500 - >10000,1.046,8.4,C12H22O11,13,341.10839,[M-H],-1,cpd:C01083,NA,CHEBI:16551,TRUE,Aq,4,Mix2,160401,"alpha,alpha-Trehalose; alpha,alpha'-Trehalose; Trehalose","(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol",HDTRYLNUVZCQOY-LIZSDCNHSA-N,C(C1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O,kingdom: Organic_compounds; superclass: Organic_oxygen_compounds; class: Organooxygen_compounds; subclass: Carbohydrates_and_carbohydrate_conjugates; level 5: Glycosyl_compounds; level 6: O-glycosyl_compounds; level 7: O-glycosyl_compounds; level 8: O-glycosyl_compounds
Internal Standard,HILIC,"Trehalose, 13C","Trehalose, 13C","Trehalose, 13C",Trehalose 13C,NA,NA,NA,NA,NA,NA,C(13)12H22O11,12.63,353.1497,[M-H],-1,NA,NA,NA,TRUE,Aq,5,NA,170601,NA,NA,NA,NA,NA
New,HILIC,Trigonelline,Trigonelline,Trigonelline,Trigonelline,NA,NA,NA,NA,NA,NA,C7H7NO2,8.36,138.055503,[M+H],1,cpd:C01004,NA,CHEBI:18123,TRUE,Aq,0.5,Mix1,170331,N-Methylnicotinate; Trigonelline; Trigenelline; 1-Methylpyridinio-3-carboxylate; Betaine nicotinate; Caffearin; Gynesine,1-methylpyridin-1-ium-3-carboxylate,WWNNZCOKKKDOPX-UHFFFAOYSA-N,C[N+]1=CC=CC(=C1)C(=O)[O-],kingdom: Organic_compounds; superclass: Alkaloids_and_derivatives; class: Alkaloids_and_derivatives; subclass: Alkaloids_and_derivatives; level 5: Alkaloids_and_derivatives; level 6: Alkaloids_and_derivatives; level 7: Alkaloids_and_derivatives; level 8: Alkaloids_and_derivatives
New2,HILIC,Trimethylamine,Trimethylamine,Trimethylamine,Trimethylamine,NA,NA,NA,NA,NA,NA,C3H9N,5.96,60.081324,[M+H],1,cpd:C00565,NA,CHEBI:18139,TRUE,Aq,10,Mix1,180130,"Trimethylamine; (CH3)3N; N,N-Dimethylmethanamine","N,N-dimethylmethanamine",GETQZCLCWQTVFV-UHFFFAOYSA-N,CN(C)C,kingdom: Organic_compounds; superclass: Organic_nitrogen_compounds; class: Organonitrogen_compounds; subclass: Amines; level 5: Tertiary_amines; level 6: Trialkylamines; level 7: Trialkylamines; level 8: Trialkylamines
New2,HILIC,Trimethylamine N-oxide,Trimethylamine N-oxide,TMAO,TMAO,NA,NA,NA,NA,NA,NA,C3H9NO,6.59,76.076239,[M+H],1,cpd:C01104,NA,CHEBI:15724,TRUE,Aq,4,Mix1,180130,Trimethylamine N-oxide; (CH3)3NO,"N,N-dimethylmethanamine oxide",UYPYRKYUKCHHIB-UHFFFAOYSA-N,C[N+](C)(C)[O-],kingdom: Organic_compounds; superclass: Organic_nitrogen_compounds; class: Organonitrogen_compounds; subclass: Aminoxides; level 5: Trialkyl_amine_oxides; level 6: Trialkyl_amine_oxides; level 7: Trialkyl_amine_oxides; level 8: Trialkyl_amine_oxides
Antioxidant,RP,Trolox,Trolox,Trolox,Trolox,NA,NA,NA,NA,NA,NA,C14H18O4,7,NA,NA,-1,NA,NA,CHEBI:82625,TRUE,Aq,NA,NA,160401,NA,"6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid",GLEVLJDDWXEYCO-UHFFFAOYSA-N,CC1=C(C2=C(CCC(O2)(C)C(=O)O)C(=C1O)C)C,NA
Phytohormone,RP,Tryptamine,Tryptamine,Tryptamine,Tryptamine,50 - >10000,0.801,1.8,50 - >10000,0.816,7,C10H12N2,2.55,161.107872,[M+H],1,cpd:C00398,NA,CHEBI:16765,TRUE,Aq,0.25,NA,160401,Tryptamine; 3-(2-Aminoethyl)indole,NA,NA,NA,NA
Internal Standard,RP,"Tryptamine, 2H4","Tryptamine Hydrochloride, D4","Tryptamine, 2H4",Tryptamine 2H4,NA,NA,NA,NA,NA,NA,C10D4H8N2,2.55,165.1325,[M+H],1,NA,NA,NA,TRUE,Aq,2.5,NA,160401,NA,NA,NA,NA,NA
Phytohormone,RP,Tryptophol,Tryptophol,Tryptophol,Tryptophol,50 - >10000,0.907,5.9,5 - >10000,0.806,6.2,C10H11NO,5.33,162.091889,[M+H],1,cpd:C00955,NA,CHEBI:17890,TRUE,Aq,0.25,NA,160401,Indole-3-ethanol; Tryptophol,2-(1H-indol-3-yl)ethanol,MBBOMCVGYCRMEA-UHFFFAOYSA-N,C1=CC=C2C(=C1)C(=CN2)CCO,NA
New3,HILIC,Turicine,Turicine,Turicine,Turicine,NA,NA,NA,NA,NA,NA,C7H13NO3,8.48,160.097369,[M+H],1,cpd:C21513,CHEBI:NA,CHEBI:85534,TRUE,Aq,4,Mix2,180701,Turicine; (+)-Turicine; cis-4-Hydroxy-D-proline betaine,"(2R,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate",MUNWAHDYFVYIKH-PHDIDXHHSA-N,C[N+]1(CC(CC1C(=O)[O-])O)C,kingdom: Organic_compounds; superclass: Organic_acids_and_derivatives; class: Carboxylic_acids_and_derivatives; subclass: Amino_acids_peptides_and_analogues; level 5: Amino_acids_and_derivatives; level 6: Alpha_amino_acids_and_derivatives; level 7: Proline_and_derivatives; level 8: Proline_and_derivatives
Nucleotide sugar,HILIC,UDP-glucose,UDP-glucose,UDP-glucose,UDP glucose,20 - >10000,0.747,14.6,<10 - >10000,0.928,9.4,C15H24N2O17P2,13.59,565.047204,[M-H],-1,cpd:C00029,NA,CHEBI:18066,TRUE,Aq,4,Mix2,160401,UDP-glucose; UDPglucose; UDP-D-glucose; Uridine diphosphate glucose; UDP-alpha-D-glucose,"[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate",HSCJRCZFDFQWRP-JZMIEXBBSA-N,C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O)O,kingdom: Organic_compounds; superclass: Nucleosides_nucleotides_and_analogues; class: Pyrimidine_nucleotides; subclass: Pyrimidine_nucleotide_sugars; level 5: Pyrimidine_nucleotide_sugars; level 6: Pyrimidine_nucleotide_sugars; level 7: Pyrimidine_nucleotide_sugars; level 8: Pyrimidine_nucleotide_sugars
Nucleotide sugar,HILIC,UDP-N-acetylglucosamine,UDP-glucosamine,UDP-glucosamine,UDP glucosamine,20 - >10000,0.881,16.5,100 - >10000,1.068,12.3,C17H27N3O17P2,12.75,606.073753,[M-H],-1,cpd:C00043,NA,CHEBI:16264,TRUE,Aq,4,Mix2,160401,UDP-N-acetyl-alpha-D-glucosamine; UDP-N-acetyl-D-glucosamine; UDP-N-acetylglucosamine,"[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate",LFTYTUAZOPRMMI-CFRASDGPSA-N,CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O,kingdom: Organic_compounds; superclass: Nucleosides_nucleotides_and_analogues; class: Pyrimidine_nucleotides; subclass: Pyrimidine_nucleotide_sugars; level 5: Pyrimidine_nucleotide_sugars; level 6: Pyrimidine_nucleotide_sugars; level 7: Pyrimidine_nucleotide_sugars; level 8: Pyrimidine_nucleotide_sugars
Nucleic Acid,HILIC,Uracil,Uracil,Uracil,Uracil,500 - 1000,0.825,5.2,20 - 1000,0.794,11,C4H4N2O2,4,111.019453,[M-H],-1,cpd:C00106,NA,CHEBI:17568,TRUE,Aq,4,Mix2,160401,Uracil,"1H-pyrimidine-2,4-dione",ISAKRJDGNUQOIC-UHFFFAOYSA-N,C1=CNC(=O)NC1=O,kingdom: Organic_compounds; superclass: Organoheterocyclic_compounds; class: Diazines; subclass: Pyrimidines_and_pyrimidine_derivatives; level 5: Pyrimidones; level 6: Pyrimidones; level 7: Pyrimidones; level 8: Pyrimidones
Internal Standard,HILIC,"Uracil, 15N2, 2H2","Uracil, 15N2-D2","Uracil, 15N2, 2H2",Uracil 15N2 2H2,NA,NA,NA,NA,NA,NA,C4D2H2N(15)2O2,3.73,115.0261,[M-H],-1,NA,NA,NA,TRUE,Aq,8,NA,190514,NA,NA,NA,NA,NA
Nucleoside,HILIC,Uridine,Uridine,Uridine,Uridine,100 - >10000,0.91,13.1,<10 - 1000,0.965,22.1,C9H12N2O6,6.02,243.061713,[M-H],-1,cpd:C00299,NA,CHEBI:16704,TRUE,Aq,4,Mix2,160401,Uridine,"1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione",DRTQHJPVMGBUCF-XVFCMESISA-N,C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O,kingdom: Organic_compounds; superclass: Nucleosides_nucleotides_and_analogues; class: Pyrimidine_nucleosides; subclass: Pyrimidine_nucleosides; level 5: Pyrimidine_nucleosides; level 6: Pyrimidine_nucleosides; level 7: Pyrimidine_nucleosides; level 8: Pyrimidine_nucleosides
New3,HILIC,Urocanic acid,Imidazoleacrylic Acid,Urocanate,Urocanic acid,NA,NA,NA,NA,NA,NA,C6H6N2O2,8.16,139.050753,[M+H],1,cpd:C00785,CHEBI:27247,CHEBI:27248,FALSE,Aq,4,Mix2,180701,Urocanate; Urocanic acid,(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid,LOIYMIARKYCTBW-OWOJBTEDSA-N,C1=C(NC=N1)C=CC(=O)O,kingdom: Organic_compounds; superclass: Organoheterocyclic_compounds; class: Azoles; subclass: Imidazoles; level 5: Substituted_imidazoles; level 6: Imidazolyl_carboxylic_acids_and_derivatives; level 7: Imidazolyl_carboxylic_acids_and_derivatives; level 8: Imidazolyl_carboxylic_acids_and_derivatives
New3,HILIC,Urocanic acid,Imidazoleacrylic Acid,Urocanate,Urocanic acid,NA,NA,NA,NA,NA,NA,C6H6N2O2,8.16,137.035103,[M-H],-1,cpd:C00785,CHEBI:27247,CHEBI:27248,TRUE,Aq,4,Mix2,180701,Urocanate; Urocanic acid,(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid,LOIYMIARKYCTBW-OWOJBTEDSA-N,C1=C(NC=N1)C=CC(=O)O,kingdom: Organic_compounds; superclass: Organoheterocyclic_compounds; class: Azoles; subclass: Imidazoles; level 5: Substituted_imidazoles; level 6: Imidazolyl_carboxylic_acids_and_derivatives; level 7: Imidazolyl_carboxylic_acids_and_derivatives; level 8: Imidazolyl_carboxylic_acids_and_derivatives
Lignin,RP,Vanillic acid,Vanillic Acid,Vanillic acid,Vanillic acid,2500 - >10000,0.952,13.3,50 - >10000,1.007,2.8,C8H8O4,4.115,169.050085,[M+H],1,cpd:C06672,CHEBI:16632,CHEBI:30816,TRUE,Aq,0.25,NA,160401,Vanillate; Vanillic acid; 4-Hydroxy-3-methoxybenzoate; 4-Hydroxy-3-methoxybenzoic acid,4-hydroxy-3-methoxybenzoic acid,WKOLLVMJNQIZCI-UHFFFAOYSA-N,COC1=C(C=CC(=C1)C(=O)O)O,NA
Lignin,RP,Vanillin,Vanillin,Vanillin,Vanillin,50 - >10000,0.937,7.9,50 - >10000,0.749,4.7,C8H8O3,4.69,153.05517,[M+H],1,cpd:C00755,NA,CHEBI:18346,TRUE,Aq,0.25,NA,160401,4-Hydroxy-3-methoxy-benzaldehyde; Vanillin; Vanillaldehyde; 4-Hydroxy-3-methoxybenzaldehyde,4-hydroxy-3-methoxybenzaldehyde,MWOOGOJBHIARFG-UHFFFAOYSA-N,COC1=C(C=CC(=C1)C=O)O,NA
Internal Standard,RP,"Vitamin B2, 13C4, 15N2","Riboflavin-dioxopyrimidine, 13C4, 15N2","Vitamin B2, 13C4, 15N2",Vitamin B12 13C4 15N2,NA,NA,NA,NA,NA,NA,C(13)4C13H20N(15)2N2O6,4.39,383.1531,[M+H],1,NA,NA,NA,TRUE,Aq,0.1,NA,160401,NA,NA,NA,NA,NA
Purine,RP,Xanthine,Xanthine,Xanthine,Xanthine,NA,0.243,7.5,NA,0.274,3.5,C5H4N4O2,1.11,153.041251,[M+H],1,cpd:C00385,CHEBI:17712,CHEBI:15318,TRUE,Aq,0.25,NA,160401,Xanthine,"3,7-dihydropurine-2,6-dione",LRFVTYWOQMYALW-UHFFFAOYSA-N,C1=NC2=C(N1)C(=O)NC(=O)N2,NA
Phytohormone,RP,Zeatin,Zeatin,Zeatin,Zeatin,nd,nd,nd,May-50,0.144,34.8,C10H13N5O,2.02,NA,NA,-1,cpd:C00371,NA,CHEBI:16522,TRUE,Aq,0.25,NA,160401,Zeatin; N6-(4-Hydroxyisopentenyl)adenine; (E)-2-Methyl-4-(1H-purin-6-ylamino)but-2-en-1-ol; trans-Zeatin,(E)-2-methyl-4-(7H-purin-6-ylamino)but-2-en-1-ol,UZKQTCBAMSWPJD-FARCUNLSSA-N,CC(=CCNC1=NC=NC2=C1NC=N2)CO,NA