MetabolomicsWorkbenchapplication/xmlhttp://www.metabolomicsworkbench.org/rest/study/study_id/ST001873/mwtabprimaryOK200MetabolomicsMass SpectrometryESIHomo Sapienshttp://www.metabolomicsworkbench.org/data/DRCCMetadata.php?Mode=Study&StudyID=ST001873Source:Blood | MS2 CE:30VSource:Urine | MS2 CE:45VSource:Blank | MS2 CE:30VSource:Hep G2 cells | MS2 CE:30VSource:Blood | MS2 CE:45VSource:Urine | MS2 CE:30VSource:Blank | MS2 CE:45VSource:Hep G2 cells | MS2 CE:45VSource:Blank | MS2 CE:15VSource:Blood | MS2 CE:15VSource:Urine | MS2 CE:15VSource:Hep G2 cells | MS2 CE:15VUrineBloodHep G2 CellsDalian Institute Of Chemical PhysicsReversed phase POSITIVE ION MODE.MetabolomicsWorkbenchCerebrosideDEOXYCARNITINEConiferaldehydeAcenapthyleneDimethyl??sulfoxideCorticosterone1-Lauroyl-2-hydroxy-sn-glycero-3-phosphocholineSaikosaponin CDEOXYCHOLATE(4R)-4-((3R,5R,6S,7R,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acidPhenylacetylglutamineN-Acetyl-tryptophan; LC-tDDA; CE40(R)-4-((3S,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acido-Hydroxyhippuric acidFolic acidN-lauroylethanolamineUrolithin APC 17:0-20:3-d5_ISTDdioctylamineAlbuterolL-HistidineDEP_178.1226_15.3ReserpineDiazepam2-Benzoxazolinonealpha-Glutamyl-TyrosineGLYCINE4-HexylresorcinolSaikosaponin aVasicinoneGlycochenodeoxycholic acid; LC-tDDA; CE40(2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8aR,9R,12aS,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acidBiotinPC(16:0/0:0)1,5-NaphthalenediamineL-ProlinePIPECOLIC ACID1-MethylxanthineTroxipidemethyl (R)-4-((3R,5S,7R,8S,9S,10S,13R,14R,17R)-3,7,14-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate5-OHMe-UrCARVONEImidocarbTripalmitin5-Hydroxyindoleacetic acid4-MethylcoumarinTRIMETHYLAMINE N-OXIDESN-GLYCERO-3-PHOSPHOCHOLINE2-Phenylglycine [M+H-NH2]+; AIF; CE10; MS2DecMALTOTRIOSE9-HOTrEPhenylalanylphenylalanine; LC-tDDA; CE40PilocarpineRoquefortine ANCGC00385291-01_C19H30O8_3-Buten-2-one, 4-[4-(beta-D-glucopyranosyloxy)-2-hydroxy-2,6,6-trimethylcyclohexylidene]-3-Ketocholanic AcidLauramidopropyl betaine2-((4R)-4-((3R,5R,6S,7R,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acidAlliin; LC-tDDA; CE20THE(4R)-4-((3S,5R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid18:1(2S-OH) CeramideINDOLEACETALDEHYDEFERULIC ACID6-Acetyl-1,1,2,4,4,7-hexamethyltetralinSclareolFlavin??adenine??dinucleotideGLYCEROL-MYRISTATE2-HydroxyquinolineNCGC00380283-01!4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoic acidEstriolPHENYLALANINEPhytosphingosine (not validated, isomer of 1696)Galaxolidone4-Quinolinecarboxylic acidSolasodinBetaine; CE30N-Acetylglutamic acidMethyltestosterone6-MethylflavonolChrysoeriolN2_N2-DimethylguanosineCyclo(Leu-Pro)(3R,5R,7R,8S,9S,10S,12S,13R,14S,17R)-17-((R)-7-hydroxy-6-(hydroxymethyl)heptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-trioly-Linolenic acid2-NaphthalenolISOVALERYLGLYCINEOleyl sarcosineGlycitein4,4'-Sulfonyldiphenol1-palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine2-((4R)-4-((5R,7R,8R,9S,10S,12S,13R,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acidIsophorone4-Methyl-5-thiazoleethanolNCGC00169595-03_C20H32O3_[(2R,5R,8a'S)-2',5,5',5',8a'-Pentamethyl-4,4a',5,5',6',7',8',8a'-octahydro-3H,4'H-spiro[furan-2,1'-naphthalen]-5-yl]acetic acidOleamideNCGC00336197-02!(1E,4E)-1,5-bis(4-methoxyphenyl)penta-1,4-dien-3-one [IIN-based on: CCMSLIB00000847435]10-HYDROXYDECANOATEN-Acetyl-5-hydroxytryptamineStearoyl-carnitine; LC-tDDA; CE20trans-Ferulic acid; [M+H-H2O]+Decanoyl-L-carnitine D34-Pyridoxic acidINDOLE-3-ETHANOLNCGC00381425-01!8-hydroxy-8-(3-octyloxiran-2-yl)octanoic acid [IIN-based on: CCMSLIB00000846585]NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINEGuanosineArachidonoyl-carnitine; LC-tDDA; CE30Xanthurenic acidDehydrosalsolidine4-(3-hydroxybutyl)-3,5,5-trimethylcyclohex-3-en-1-olLAUROYLCARNITINESTIGMASTA-4,22-DIEN-3-ONEBuspironeValerophenoneOctaethylene glycolPhthalic acidIndole-3-acetyl-L-alanineBiliverdinNCGC00180676-03_C20H36O3_1-Naphthalenepentanoic acid, decahydro-2-hydroxy-beta,2,5,5,8a-pentamethyl-, (betaS,1R,2R,8aS)-DL-ConiineMorphine_3_Glucuronidelithocholic acidIsorhynchophyllineCYTOSINEDG(20:4(5Z,8Z,11Z,14Z)/0:0/20:4(5Z,8Z,11Z,14Z)) (d5)NCGC00385316-01_C20H32O3_1-Naphthalenepentanoic acid, 3,4,4a,5,6,7,8,8a-octahydro-beta,2,5,5,8a-pentamethyl-3-oxo-, (8aS)-Pyridine2-Methylindole4-HydroxyquinolinePterosin ARaloxifeneMMV0286945-HYDROXYINDOLE(2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acidEthylparabenN-[1,3-dihydroxyoctadec-4-en-2-yl]tetracos-15-enamidePterosin BNCGC00142553-05!5,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one [IIN-based on: CCMSLIB00000848562]IS_TRYPTOPHAN-2,4,5,6,7-D54-Acetamidobutyric acidtaurodeoxycholic acidCysteineO-Phosphocholinealpha-Linolenoyl Ethanolamide(R)-4-((3R,5R,6R,7S,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acidPYRIDOXALEquolProlineIndole-3-carbinolGLYCOCHENODEOXYCHOLATE(4R)-4-((3R,5S,7S,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acidhyocholic acidIS_PHENYLALANINE-2,3,4,5,6-D54-Methylpyrimidine4-Aminohippuric acid; AIF; CE0; MS2DecResibufogeninINDOLEACETIC ACID(R)-4-((5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acidLoliolide5-OXO-D-PROLINE13-OxoODEN1-Methylguanosine; LC-tDDA; CE40URSOCHOLIC ACIDL-ThyroxineAdenosineLACTULOSEPC(16:0/18:1(9Z))CHOLINE4-AMINOBENZOIC ACID12(13)-EpOME-[d4]Uric acid1H-indole-3-carboxylic acidhypericinLinoleic acidDEET(4R)-4-((3R,5S,7S,8R,9S,10S,12R,13R,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acidNCGC00384702-01!(2Z,6E,10E)-12-hydroxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid [IIN-based on: CCMSLIB00000846288]AcetylcarnitineDibucaineAdipoyl-carnitine; LC-tDDA; CE40DehydrocorydalineTri(butoxyethyl)phosphateBenzoic acidL-PhenylalanineDaidzin4-HYDROXYPHENYL ACETIC ACID5-Methylcytosine3,4-Dihydroxy-L-phenylalanineTrachelanthineTrazodoneDocosahexaenoic acidgamma-GlutamyltyrosineP-ANISALDEHYDEDErySphingosineEcgonineINDOLESpermidineh_52_drostanolone-mTriacylglycerol 16:0-18:1-18:15-AMINOLEVULINIC ACIDDisulfiramLPC 18:2LPC 18:33?-Hydroxy-7 Ketolithocholic Acid2-Naphthylamine(4R)-4-((3R,5R,6S,7S,9S,10R,13R,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acidFA 18:3+1Ogamma-GlutamylleucineDropropizineBis(2-ethylhexyl)phosphategamma-UndecalactoneThreonineC16 Lactosyl Ceramide (d18:1/16:0)LPC 18:12-((R)-4-((3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acidNALOXONEPHENYLETHANOLAMINEOCTANOYLCARNITINEGlutaryl-carnitine; AIF; CE10; MS2DecD-(+)-GlucosaminePIPECOLINIC ACID2',2'-Difluoro-2'-deoxyuridineLycopsamineN-Acetyl-tyrosine; LC-tDDA; CE20MAGLysineAcetaminophen(S)-(-)-Perillic acidSSR180711Bis[2-(2-butoxyethoxy)ethyl] hexandioateAdipoyl-carnitine; LC-tDDA; CE203-FormylindoleNICOTINURIC ACIDGlutamic acidPterosin GNCGC00381364-01!3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dioneSuberic acidN-Oleyl-LeucineN6,N6-dimethyllysineZearalenoneTHYMINEHexanoyl-carnitine; AIF; CE30; CorrDecPaeonolMMV688469URACILMeperidineGuaninePyrimidineTri-N-butyl phosphate(3S,8S,9S,10R,13R,14S,17R)-17-((2R)-7-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-olPiperineO6-MeG4-GUANIDINOBUTANOATEDeoxykhivorin17-MethyltestosteroneS-Adenosylhomocysteine (SAH)QuetiapineN-AcetylphenylalanineAdipoyl-carnitine; LC-tDDA; CE102-acetoxy-4-pentadecylbenzoic acidN-METHYLNICOTINAMIDEGlyceryl trioleateUROCANATEXanthosineS-Adenosyl-homocysteine (SAH); LC-tDDA; CE30DothiepinAspartateNCGC00384643-01_C20H32O2_(2E)-3-Methyl-5-[(1S,8aS)-5,5,8a-trimethyl-2-methylenedecahydro-1-naphthalenyl]-2-pentenoic acidGlycylleucine1-heptadecanoyl-2-hydroxy-sn-glycero-3-phosphocholineN6-Me-AdenosinePARAXANTHINEValineIsobutyryl-carnitine; LC-tDDA; CE10Glycolithocholic acidD-beta-HomophenylalanineTriphenyl phosphate (TPP)N,N-Dimethylformamide(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-oneDi-n-butyl phthalateh_315_oxymetholone_m2(R)-4-((3R,5R,6R,7R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic aciddelta4-Dafachronic acid2-HydroxychalconeThiabendazoleHexaethylene glycolDihydrobiopterinINDOLELACTIC ACIDDioctyl PhthalatePhenylacetylglycine; LC-tDDA; CE10Adenosine_DiphosphateMethylthioadenosine8-[3-oxo-2-[(E)-pent-2-enyl]cyclopenten-1-yl]octanoic acidNadololdeoxycholic acidBilirubinPhosphorylcholine; LC-tDDA; CE20CREATINEGlutathione oxidized1,4-ChrysenequinoneTAG(50:1)IbuprofenCholest-4,6-Dien-3-OneOrtophosphatePhenacetinGlutathione (reduced)2,8-Quinolinediol; AIF; CE10; CorrDecMETHYL INDOLE-3-ACETATE(4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid5-Aminovaleric acid betaineN,N-Dimethyldodecylamine N-oxidePalmitoyl-carnitine; LC-tDDA; CE20Nudifloramide; LC-tDDA; CE20Lauric isopropanolamideCHOLATELeucine_EnkephalinGlutamateAtenololHeneicosanoic acid7-Diethylamino-4-methylcoumarinTryptophan betainePhosphorylcholine; LC-tDDA; CE10Acetaminophen glucuronide2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenolMono-iso-butyl phthalateLinoleyl-carnitine; LC-tDDA; CE20GAMMA-CAPROLACTONECeratodictyolGenisteinPhosphorylcholine; LC-tDDA; CE40ASP-PHEortho-Chlorophenylpiperazine(R)-4-((1R,3S,5R,8S,9S,10S,13R,14S,17R)-1,3-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acidThymolL-beta-HomoisoleucineNorethindroneN6-Methyl-lysine; AIF; CE0; CorrDecELAIDIC ACIDPYROGLUTAMIC ACIDLysine; LC-tDDA; CE401-pentadecanoyl-2-hydroxy-sn-glycero-3-phosphocholine2,4,6-TrimethylpyridineQuinoline; LC-tDDA; CE20Glycocholic Acid3-[4-methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic acid(E,6S)-7-hydroxy-2-methyl-6-[(10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acidLuteolin-7-O-glucosideTriphenylphosphine oxideAcetyl tributyl citrateStercobilingamma-DodecalactoneTripropilamineNCGC00384702-01!(2Z,6E,10E)-12-hydroxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid [IIN-based: Match]Glycohyocholic acidHydroxyzineMonooleinDicyclohexylureaAM580MaltolSinomenine4-Hydroxy-6-methyl-2-pyrone17beta-TrenboloneC.I. Basic Red 92-HydroxybenzonitrileQuinoline; LC-tDDA; CE30OCP_295.0845_17.0N-ACETYLGALACTOSAMINEVelvioneSeneciphyllineP-OCTOPAMINENCGC00384740-01_C21H34O9_2(1H)-Azulenone, 6-(beta-D-glucopyranosyloxy)-4,5,6,7,8,8a-hexahydro-5-hydroxy-5-(1-hydroxy-1-methylethyl)-3,8-dimethyl-BETAINEN-Acetyl-cysteine; LC-tDDA; CE102-MethylpyrrolidineNaltrexoneTrospiumDodeDecanoyl-L-carnitine D31-METHYLNICOTINAMIDE4-(2,5-Diethoxy-4-nitrophenyl)morpholine2-Aminocaprylic acid; LC-tDDA; CE20HEXANOYLGLYCINEKynurenic acidbeta-Alanine[2,3-di(heptadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate4-(Dimethylamino)phenylthiocyanateMethyl trans-styryl ketoneFA 18:2+OTrigonellineINDOLEPROPIONIC ACIDN-Acetylcarnosine2,8-QuinolinediolN,N-Dimethylguanosine; LC-tDDA; CE40N-Acetyl-Asp-Glu2-methoxy-4-pentadecylbenzoic acidFlufenacet ESAMethionine4-Hydroxyhippuric acidLauryldimethylamine OxideCAFFEINE5-Hydroxyindole-3-acetic acidOctenoyl-carnitine; LC-tDDA; CE10Catechol4-HexyloxyanilineCetirizineMMV688990NCGC00169961-02!4-hydroxy-3-[(2E,6E)-4-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid [IIN-based on: CCMSLIB00000847074]Methylimidazoleacetic acid; LC-tDDA; CE30Tri(butoxyethyl) phosphateTHIAMINE7-Methylguanine; LC-tDDA; CE207-Hydroxymitragynine(4R)-4-((1R,3S,5S,7R,9S,10S,13R,14S,17R)-1,3,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acidN6-IsopentenyladenosineNonaethylene glycolRIBOFLAVINLidocaine-N-Oxide4-MethoxyanilineGabapentinHYDROXYPHENYLLACTIC ACIDStearoyl Ethanolamide6-beta-HydroxycortisolCitrininLINOLENIC ACIDLauryldiethanolamine(R)-4-((3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-enoic acidQuinaldic acidAzacyclotridecan-2-oneArachidonoyl EthanolamideL-Tryptophan(Z)-3-(4-hydroxyphenyl)-N-[4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butyl]prop-2-enamideThymidine; LC-tDDA; CE30delta-Aminolevulinic acidTentoxinPYRIDOXINEThreonylleucine (isomer of 809, 926)GlycocyamineN-Acetyl-cysteine; LC-tDDA; CE20N-(CINNAMOYL)GLYCINENordihydroguaiaretic acidPropionyl-carnitineN-OleoylethanolamineDiethyl-phthalateALPHA-D-GLUCOSE 1-PHOSPHATEAniline; AIF; CE30; CorrDecCholesterolL-beta-HomoleucinePantothenate2-QUINOLINECARBOXYLIC ACIDWalleminoneDibutylphthalateTaurine; LC-tDDA; CE10(R)-4-((3R,5R,6R,7R,8R,9S,10R,12S,13R,14S,17R)-3,6,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acidEtilefrineHexylamine[6]-GingerolXanthoxylin(2S,3S,4S,5R,6R)-6-(((3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((R)-4-carboxybutan-2-yl)-7,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid4-AMINOBUTANOIC ACID1,7-Dimethyluric acidTaurodeoxycholate8-HydroxyquinolineDivarinolTryptamineTaurocholatetaurocholic acidGLYCOCHENODEOXYCHOLIC ACIDValeryl-carnitine; AIF; CE10; CorrDec5?-CHOLANIC ACID-3?_ 6?_7?-TRIOLNCGC00385854-01_C14H19N3O4_N~5~-Carbamoyl-N~2~-(phenylacetyl)ornithineMorphineN-Acetylcytidine??-GentiobioseAnabasamineHeptadecanoyl EthanolamideDiaveridineTricinTaurine; LC-tDDA; CE40THEOBROMINEN6-Succinyladenosine; AIF; CE0; MS2Dec(R)-4-((3S,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acidNordiazepamFenpropimorphFlavone base + 3O, 2MeO, O-guaiacylglycerol2-Acetylpyrazine2-Oxindole; LC-tDDA; CE10LaurocapramLeucyl-leucine; LC-tDDA; CE40TyrosineQuinolone4-hydroxybenzaldehyde(4R)-4-((5S,7R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acidLPC 16:02-AminoethanethiolN2,N2-DimethylguanosineN-ACETYL-ASPARTIC ACIDC17_Sphingosine2-ETHYL-3-HYDROXY-4H-PYRAN-4-ONESpermineSphinganine (C17 base)OPHTHALMIC ACIDFERULATEHypoxanthineLeucyl-leucine; LC-tDDA; CE306-QuinolinolNicotineL-ArginineNCGC00385110-01_C20H38O2_(2R)-1-(5-Hydroxy-3-methylpentyl)-2,5,5,8a-tetramethyldecahydro-2-naphthalenolCARNITINEHippuric acid6-methoxyquinolinedimethyl(tetradecyl)amineEnterolactoneLysoPC(0:0/18:0)ANTHRANILATE(4R)-4-((3R,5R,6S,7R,9S,10R,12S,13R,14S,17R)-3,6,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acidNCGC00380830-01!methyl 2-[(2-hydroxy-3-methylbutanoyl)amino]-3-methylbutanoate [IIN-based on: CCMSLIB00000845070]N8-Acetylspermidine(4S,4aR,8aS)-4-[(3R)-3-hydroxy-3-methylpent-4-enyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-oneTributylamineLiquiritigenin(4R)-4-((3R,5R,6S,7R,9S,10R,12S,13R,17R)-3,6,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acidFlumequineglycoursodeoxycholic acidMyristoyl-carnitine; LC-tDDA; CE30DECANOYLCARNITINETRIMETHYLAMINEPSICOSEIsoleucineL-Glutamic acidTREHALOSE7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-oneSPHINGANINEAdenineURSODEOXYCHOLATEN-Acetylmuramic AcidCortisone7,8-dimethylalloxazine (lumichrome)3-HYDROXY-2-METHYL-4-PYRONEEthylrhoeagenine(R)-4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acidBenzyl-butyl-phthalateNCGC00385702-01!(2S,3R,5R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one [IIN-based on: CCMSLIB00000845083]N7-Et-GD-ribo-PhytosphingosineN6-Threonylcarbamoyladenosine2-Deoxyadenosine; LC-tDDA; CE10N-Oleoyl-PhenylalanineInosineMyristoyl-carnitine; LC-tDDA; CE203?-Hydroxy-12 Ketolithocholic Acid7-Oxocholesterol2-Oxindole; LC-tDDA; CE20SerylleucinePhenytoinGlutamineErgothioneine; LC-tDDA; CE30h_60_epimethendiolNCGC00380990-01!(2E,4E)-12-hydroxy-13-(hydroxymethyl)-14-methoxy-3,5,7-trimethyl-14-oxotetradeca-2,4-dienoic acid(4R)-3-methylidene-4-[(E)-3-methyl-4-(4-methyl-5-oxooxolan-2-yl)but-2-enyl]oxolan-2-oneNICOTINIC ACIDdG-C8-4-CADeethylatrazineCholic acidGlutamic acid gamma methyl ester(Z)-5,8,11-trihydroxyoctadec-9-enoic acidBenzoylecgonine2-((4R)-4-((3R,5S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acidHistidine(+)-Costunolide5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-oneDehydrophytosphingosine (not validated, isomer of 1679)Oleoyl-carnitine; LC-tDDA; CE203-MethylhistidineStearamideTyramine4-HydroxybenzoylcholinePentadecanoyl Ethanolamide4-Cholesten-3-oneCucurbitacin I2-Phenylglycine [M+H-NH2]+; AIF; CE0; MS2Dec2-Pyrrolidinone; AIF; CE10; CorrDecHIPPURATEDecaethylene glycol2,2'-(Tetradecylimino)diethanolCeramide (d18:1/18:0)Naphthalene1,6-ANHYDRO-B-GLUCOSEOleanane -4H, + 2OMelezitose4-ACETAMIDOPHENOLNicotinamideCysteinylglycine5-VALEROLACTONE9-HODEFormononetinoroxindin2-Oxindole; LC-tDDA; CE40Atractylenolide IIIN-C18:0 Phytoceramidealpha-HederinHexanoyl-L-CarnitineTrilostane3-Indoleacrylic acid [M+H-H2O]+; AIF: CE0; MS2DecSARCOSINEN-Acetyl-leucine; LC-tDDA; CE201-(4-Methoxyphenyl)-1-pentene-3-oneDodemorphalpha-TOCHOPHERYL ACETATEPicolinic acidButyryl-carnitine; AIF; CE10; CorrDec(6R)-2-(hydroxymethyl)-6-((3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptyl hydrogen sulfateDiisobutyl phthalate1-Dodecyl-2-pyrrolidinoneKynureninetaurohyodeoxycholic acid5-hydroxyculmorin2-HYDROXYPYRIDINEPyridoxamine9(10)-EpOME-[d4]Salicylic acidDodecanedioic acidTryptophanm-Cumenyl methylcarbamatePyroglutamateMagnololXanthine(R)-4-((3R,5R,6R,8R,9S,10R,12S,13R,14S,17R)-3,6,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acidD-sphingosineN6-Succinyladenosine; AIF; CE30; MS2Dec2-PHENYLACETAMIDE4,6-Di-tert-butyl-m-cresolKetamineL-GlutamineMefenamic acidGlutaryl-carnitine; AIF; CE30; CorrDecPharmaGSID_48507COUMARINCREATININELPE 18:1LPE 18:2LPE 18:3Adenosine 5'-monophosphateAtrazine-desethylNCGC00015088-09_C12H14N2O_N-[2-(1H-Indol-3-yl)ethyl]acetamidemethyl (R)-4-((3R,5S,7R,8R,9S,10S,13R,14S,15S,17R)-3,7,15-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate2,6-di-tert-ButylphenolCINNAMIC ACID(R)-4-((3R,5R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-6-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acidIndolinetauroursodeoxycholic acidDG(20:5/0:0/20:5) (d5)AnilineNaproxenTramadolSPHINGOMYELINAdenosine monophosphate (AMP)Myristamidopropyl betainedibutyladipateNCGC00178486-02!5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one(2S,3S,4S,5R,6R)-6-(((3R,5R,8R,9S,10S,12S,13R,14S,17R)-17-((R)-4-carboxybutan-2-yl)-12-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acidCotinine(R)-4-((8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-2,3,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid5,6-Benzoflavoneisochromophilone VIAtenolol acidCrystal violetN-acetyl putrescineNCGC00384578-01!5-[5-(acetyloxymethyl)-1,2,4a-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid [IIN-based on: CCMSLIB00000847365]AcacetinANDROSTERONEErucamideS-(5'-Adenosyl)-L-methionineExemestaneNCGC00380823-01!2-(14-methylpentadecanoylamino)-3-phenylpropanoic acid [IIN-based on: CCMSLIB00000845077]?-Tauromuricholic acidBufalin1-OLEOYL-RAC-GLYCEROL5-S-Methylthioadenosine; LC-tDDA; CE30Methyltyrosinateh_128_methyl_1_testosteroneDimethyl sulfoxide4-OHE2-1-N7GuaDiosgenin3'-Dephosphocoenzyme ATraversianal2-Piperidone3-Aminophenol; LC-tDDA; CE10Coumaric acid (isomer of 189, 194)Epigallocatechin5-Cholesten-3-beta-7-alpha-diolHetisineNCGC00169827-03!(2E,4E)-12-hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid [IIN-based on: CCMSLIB00000847643]2,6-XylidineLeucine5-methoxyindole-3-carbaldehydeCitalopramHeliotrine N-oxideLinoleoyl EthanolamideAzelaic acidBENZALDEHYDE3-METHYL-2-OXOBUTANOIC ACIDIntermedine N-oxideLinoleyl-carnitine; AIF; CE30; CorrDec2-Aminobenzoic acidGentisyl alcoholPyrrolidineBUTANAL4-Androstene-3,17-dioneBaicalinEthoxyquinLeucyl-Alanine; LC-tDDA; CE40DiethyltoluamideFeruloylcholineThioninEcgonine-methyl-ester (EME)(R)-4-((3S,5R,6S,7S,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acidLauryl diethanolamide5?-CHOLANIC ACID-3?-OL-6_7-DIONECaffeoylcholineCeramide (d18:1/16:0)N-IsovalerylglycineNCGC00380823-01!2-(14-methylpentadecanoylamino)-3-phenylpropanoic acid [IIN-based: Match]3-METHYLHISTAMINEGlycodeoxycholic acid2-((4R)-4-((3R,5S,7R,9S,10S,13R,14R,17R)-3,7,14-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acidNorvalineN-(2-Phenylethyl)acetamideEstrone4-NonylphenolGlycochenodeoxycholic acid; LC-tDDA; CE20Daidzein3-HYDROXYBENZOIC ACID1-Stearoyl-sn-glycero-3-phosphocholine2-AminoacetophenoneMetabonomic, chemical analysis., assay, Metabonomics, Metabolomic, determinationbackward, reversed.falseMetabolomics analysis of multiple samples on AB 5600-Part 1ST0018739606