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Analysis: LC/Electro-spray /QTOF positive ion mode

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
10-HYDROXYDECANOATE10-Hydroxydecanoic acidME64362474300C02774--
11-DEHYDROCORTICOSTERONE11-DehydrocorticosteroneME6436256290C05490--
12-HYDROXY-DODECANOIC ACID12-Hydroxy lauric acidME64362679034C08317--
[13C]-ISOLEUCINEIsoleucineME6436226306---
[13C]-LEUCINELeucineME6436236106---
17ALPHA-HYDROXYPROGESTERONE17alpha-HydroxyprogesteroneME6436276238C01176--
1-METHYLADENOSINE1-MethyladenosineME64362827476C02494--
2',4'-DIHYDROXYACETOPHENONE2',4'-DihydroxyacetophenoneME6436296990C03663--
2-DEOXY-D-GLUCOSE2-Deoxy-glucoseME643630439268C00586--
2-HYDROXYBUTYRIC ACID2-Hydroxybutyric acidME64363111266C05984--
2-HYDROXYPHENYLACETIC ACID2-Hydroxyphenylacetic acidME64363211914C01983--
2-HYDROXYQUINOLINE2-HydroxyquinolineME6436336038C06338--
3ALPHA-HYDROXY-5BETA-CHOLANATELithocholic acidME6436349903C03990--
3-DEHYDROCARNITINE3-DehydrocarnitineME6436356991982C02636--
4-AMINOBUTANOATEgamma-Aminobutyric acidME643636119C00334--
4-COUMARATEcis-p-Coumaric acidME643637637542C00811--
4-IMIDAZOLEACETIC ACIDImidazoleacetic acidME64363896215C02835--
4-METHYLCATECHOL4-MethylcatecholME6436399958C06730--
5-AMINOIMIDAZOLE-4-CARBOXAMIDE-1-BETA-D-RIBOFURANO...AICARME64364165110C04677--
5-Aminoimidazole ribotideAIRME643640161500C03373--
5BETA-DIHYDROTESTOSTERONE5beta-DihydrotestosteroneME64364215C05293--
ACETYLCHOLINEAcetylcholineME643643187C01996--
ADENOSINE 3',5'-CYCLIC MONOPHOSPHATE3',5' cyclic AMPME6436446076C00575--
ALANINEAlanineME6436455950C01401--
ALLANTOATEAllantoic acidME643646203C00499--
ALPHA-TOCOPHEROLalpha-TocopherolME64364714985C02477--
ANDROSTERONEAndrosteroneME6436485879C00523--
ANTHRANILATE2-Aminobenzoic acidME643649227C00108--
ARACHIDONOYLGLYCEROPHOSPHOCHOLINELPC 20:4ME64365024779476C05208--
AZELAIC ACIDAzelaic acidME6436512266C08261--
BETAINEBetaineME643652247C00719--
BILIVERDINBiliverdinME6436535280353C00500--
BIOTINBiotinME643654171548C00120--
BIS(2-ETHYLHEXYL)PHTHALATEBis(2-ethylhexyl)phthalateME6436558343C03690--
BISPHOSPHOGLYCERATE2,3-Diphosphoglyceric acidME643656186004C01159--
BOC-ASN-ME64365782035C01410--
CARNITINECarnitineME643658288C00487--
CERAMIDE PHOSPHOCHOLINESM 18:0;O2/22:1ME64365953481362C00550--
CHOLINECholineME643660305C00114--
CITRULLINECitrullineME6436619750C00327--
COENZYME ACoenzyme AME64366287642C00010--
CORTICOSTERONECorticosteroneME6436635753C02140--
CORTISOLCortisolME6436645754C00735--
CORTISOL 21-ACETATECortisol 21-acetateME6436655744C02821--
CREATINECreatineME643666586C00300--
CREATININE FROM COMPLEXCreatinineME643667588C00791--
CYSTINECystineME643668595C01420--
CYTOSINECytosineME643669597C00380--
DEOXYCHOLATEDeoxycholic acidME643670222528C04483--
DIHYDROOROTATE4,5-Dihydroorotic acidME643671648C00337--
DIPALMITOYLGLYCEROLDG 16:0_16:0ME643672644078C00165--
DOCOSAHEXAENOYLGLYCEROPHOSPHOCHOLINELPE 22:6ME64367353480465C04230--
EPINEPHRINEEpinephrineME6436745816C00788--
ERYTHRITOLErythritolME643675222285C00503--
ESTRADIOL 17 ALPHAEstradiol-17alphaME64367668570C02537--
ESTRIOLEstriolME6436775756C05141--
FERULATEtrans-Ferulic acidME643678445858C01494--
GLUTAMINEGlutamineME6436795961C00303--
GLYCOCHOLATEGlycocholic acidME64368010140C01921--
GUANINEGuanineME643681764C00242--
HEPTADECANOYLGLYCEROPHOSPHOCHOLINELPC 17:0ME64368253480465C04230--
HEXOSEHexoseME643683206C00738--
HIPPURATEHippuric acidME643684464C01586--
HISTIDINEHistidineME6436856274C00768--
HOMOCYSTEINEHomocysteineME643686778C05330--
HOMOSTACHYDRINE(S)-HomostachydrineME643687441447C08283--
INDOLE-3-ACETIC ACIDIndoleacetic acidME643688802C00954--
KYNURENINEKynurenineME643689161166C01718--
LENTICINLenticinME643690442106C09213--
LEUCINELeucineME6436916106C16439--
LINOLEOYLGLYCEROPHOSPHOCHOLINELPC 18:2ME6436925280646C04100--
LL-2,6-DIAMINOHEPTANEDIOATE2,6-Diaminopimelic acidME6436931549100C00666--
LYSINELysineME6436945962C16440--
METHIONINEMethionineME6436956137C01733--
METHYLIMIDAZOLEACETIC ACIDMethylimidazoleacetic acidME64369775810C05828--
METHYL JASMONATEMethyl jasmonateME6436965281929C11512--
N1-METHYL-2-PYRIDONE-5-CARBOXAMIDEN1-Methyl-2-pyridone-5-carboxamideME64369869698C05842--
N-ACETYL-L-LEUCINEN-AcetylleucineME64369975619C02710--
N-ACETYL-L-PHENYLALANINEN-AcetylphenylalanineME64370074839C03519--
N-ACETYLPUTRESCINEN-AcetylputrescineME643701122356C02714--
N-BENZYLOXYCARBONYLGLYCINEN-BenzyloxycarbonylglycineME64370214349C03710--
N-CYCLOHEXYLFORMAMIDEN-CyclohexylformamideME64370313017C11519--
N-ETHYLMALEIMIDEN-EthylmaleimideME6437044362C02441--
NICOTINATE D-RIBONUCLEOSIDED-RibosylnicotinateME643705161233C05841--
O-ACETYL-L-CARNITINECAR 2:0ME6437061C02571--
OLEOYLGLYCEROPHOSPHOCHOLINELPC 18:1ME6437075280634C03916--
ORNITHINEOrnithineME6437086262C01602--
PALMITOYLCARNITINECAR 16:0ME64370911953816C02990--
PALMITOYLGLYCEROPHOSPHOCHOLINELPC 16:0ME643710460602C04102--
PANTOLACTONEPantolactoneME643711439368C01012--
PANTOTHENIC ACIDPantothenic acidME643712988C00864--
PHENYLACETYLGLUTAMINEalpha-N-PhenylacetylglutamineME64371392258C04148--
PHENYLALANINEPhenylalanineME6437146140C02057--
PHOSPHONOACETATEPhosphonoacetateME643715546C05682--
PHTHALATEPhthalic acidME6437161017C01606--
PIPECOLIC ACIDPipecolic acidME643717849C00408--
PROLINEProlineME643718145742C16435--
PROPIONYLCARNITINECAR 3:0ME643719188824C03017--
PTERINPterinME64372073000C00715--
QUINOLINEQuinolineME6437212165C06413--
RETINOATERetinoic acidME643722444795C00777--
RIBOFLAVINRiboflavinME643723493570C00255--
S-ADENOSYL METHIONINES-AdenosylmethionineME64372434755C00019--
SALSOLINOLSalsolinolME64372554456C09642--
SPERMINESpermineME6437261103C00750--
STEAROYL SPHINGOMYELINSM 18:1;O2/18:0ME6437276453725C00550--
SUBERIC ACIDSuberic acidME64372810457C08278--
TRANS-CYCLOHEXANE-1,2-DIOLtrans-Cyclohexane-1,2-diolME64372992886C03739--
TRIMETHYLAMINETrimethylamineME6437301146C00565--
TRYPTOPHANTryptophanME6437316305C00806--
TYROSINETyrosineME6437326057C01536--
URATEUric acidME6437331175C00366--
URIDINEUridineME6437346029C00299--
UROCANATEUrocanic acidME6437351549103C00785--
VALINEValineME6437366287C16436--


Analysis: LC/Electro-spray /QTOF negative ion mode

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
11-BETA-HYDROXYANDROST-4-ENE-3,17-DIONE11beta-Hydroxyandrost-4-ene-3,17-dioneME64374094141C05284--
15(S)-HETE15S-HETEME6437415280724C04742--
1-AMINOCYCLOPROPANE-1-CARBOXYLATE1-Aminocyclopropanecarboxylic acidME643742535C01234--
2-CARBOXY-2,3-DIHYDRO-5,6-DIHYDROXYINDOLELeucodopachromeME643743161255C05604--
2'-DEOXYURIDINE 5'-MONOPHOSPHATEdUMPME64374465063C00365--
2-HYDROXYBUTYRIC ACID2-Hydroxybutyric acidME64374511266C05984--
2-HYDROXYGLUTARATE2-Hydroxyglutaric acidME64374643C02630--
2-HYDROXYSTEARATE2-Hydroxystearic acidME643747439887C03045--
2-OXOADIPATEOxoadipic acidME64374871C00322--
3-(2-HYDROXYPHENYL)PROPANOATE3-(2-Hydroxyphenyl)propanoic acidME643749873C01198--
3,4-DIHYDROXYBENZOATEProtocatechuic acidME64375172C00230--
3-(4-HYDROXYPHENYL)LACTATEHydroxyphenyllactic acidME6437509378C03672--
3ALPHA,7ALPHA,12ALPHA,26-TETRAHYDROXY-5BETA-CHOLES...27-Deoxy-5beta-cyprinolME643752193321C05446--
3ALPHA,7ALPHA-DIHYDROXY-5BETA-CHOLESTANATE3alpha,7alpha-Dihydroxy-5beta-cholestanoic acidME643753440384C04554--
3ALPHA-HYDROXY-5BETA-CHOLANATELithocholic acidME6437549903C03990--
3-HYDROXY-3-METHYLGLUTARATE3-Hydroxymethylglutaric acidME6437551662C03761--
3-HYDROXYBENZALDEHYDE3-HydroxybenzaldehydeME643756101C03067--
3-HYDROXYBENZYL ALCOHOL3-Hydroxybenzyl alcoholME643757102C03351--
3-METHYL-2-OXOVALERIC ACID3-Methyl-2-oxovaleric acidME64375847C03465--
3-METHYLADENINE3-MethyladenineME6437591673C00913--
4-(2-AMINO-3-HYDROXYPHENYL)-2,4-DIOXOBUTANOATE4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acidME643760440741C05645--
4-(2-AMINOPHENYL)-2,4-DIOXOBUTANOATE4-(2-Aminophenyl)-2,4-dioxobutanoic acidME643761472C01252--
4-ACETAMIDOBUTANOATE4-Acetamidobutanoic acidME64376218189C02946--
4-ANDROSTEN-3BETA,17BETA-DIOL DISULFATE4-Androsten-3beta,17beta-diol disulfateME64376310634C04295--
4-HYDROXY-2-QUINOLINECARBOXYLIC ACIDKynurenic acidME6437643845C01717--
4-HYDROXYPHENYLACETATE4-Hydroxyphenyl acetateME643765127C00642--
4-METHYL-2-OXO-PENTANOIC ACIDKetoleucineME64376670C00233--
4-PYRIDOXATE4-Pyridoxic acidME6437676723C00847--
4-VINYLPHENOL SULFATE4-HydroxystyreneME64376862453C05627--
5,6-DIHYDROURACILDihydrouracilME643769649C00429--
5-AMINOLEVULINIC ACID5-Amino-levulinic acidME643770137C00430--
5-HYDROXYINDOLE-3-ACETIC ACID5-Hydroxyindoleacetic acidME6437711826C05635--
5-HYDROXY-L-TRYPTOPHAN5-Hydroxy-tryptophanME643772439280C00643--
5-OXO-PROLINEPyroglutamic acidME643773499C01879--
7-ALPHA-HYDROXY-3-OXO-4-CHOLESTENOATE7alpha-Hydroxy-3-oxo-4-cholestenoic acidME64377453481411C17337--
9(10)-EPOME9(10)-EpOMEME6437755316080C14825--
ACETYLENEDICARBOXYLATEAcetylenedicarboxylateME643776371C03248--
ACONITATEtrans-Aconitic acidME643777444212C00417--
ADENOSINE 3`,5`-CYCLIC MONOPHOSPHATE3',5' cyclic AMPME6437786076C00575--
ALDOSTERONEAldosteroneME6437795839C01780--
ALPHA-TOCOPHEROLalpha-TocopherolME64378014985C02477--
ANDROSTERONE GLUCURONIDEAndrosterone 3-glucuronideME643781114833C11135--
ANDROSTERONE SULFATE5alpha-Androstane-3alpha-ol-17-one sulfateME64378210634C04295--
ARGININEArginineME6437836322C02385--
ASPARTATEAspartic acidME6437845960C16433--
AZELAIC ACIDAzelaic acidME6437852266C08261--
B-ALANYL-N(PAI)-METHYL-L-HISTIDINEAnserineME643786112072C01262--
BENZOATEBenzoic acidME643787243C00180--
BILIVERDINBiliverdinME6437885280353C00500--
[C13] PHENYLALANINEPhenylalanineME6437396140C02057--
CAPRYLIC ACIDCaprylic acidME643789379C06423--
CATECHOLPyrocatecholME643790289C00090--
CHENODEOXYCHOLATEChenodeoxycholic acidME64379110133C02528--
CHOLATECholic acidME643792221493C00695--
CHOLESTEROLCholesterolME6437935997C00187--
CINNAVALININATECinnavalininateME643794114918C05640--
CITRATECitric acidME643795311C00158--
CORTICOSTERONECorticosteroneME6437965753C02140--
CYS-GLYCys-GlyME643797439498C01419--
CYSTEIC ACIDCysteic acidME64379872886C00506--
DECANOATECapric acidME6437992969C01571--
DEHYDROISOANDROSTERONE 3-SULFATEDehydroepiandrosterone sulfateME64380012594C04555--
DODECANEDIOATEDodecanedioic acidME64380112736C02678--
DOPAMINE 3-O-SULFATEDopamine 3-O-sulfateME643802122136C13690--
ESTRONE GLUCURONIDEEstrone 3-glucuronideME643803115255C11133--
FORMYL-L-METHIONINEN-FormylmethionineME6438046995182C03145--
FUMARIC ACIDFumaric acidME643805444972C00122--
GAMMA-LINOLENIC ACIDgamma-Linolenic acidME6438065280933C06426--
GLUCONIC ACIDGluconic acidME64380710690C00257--
GLUTAMINEGlutamineME6438085961C00303--
GLYCOCHOLATEGlycocholic acidME64380910140C01921--
GLYCODEOXYCHOLATE / GLYCOCHENODEOXYCHOLATEGlycodeoxycholic acidME64381022833539C05464--
GLYOXALGlyoxalME6438117860C14448--
GULONO-1,4-LACTONED-GulonolactoneME643812165105C05410--
HEXADECANEDIOATEHexadecanedioic acidME64381310459C19615--
HEXANOATECaproic acidME6438148892C01585--
HEXOSEHexoseME643815206C01381--
HIPPURATEHippuric acidME643816464C01586--
HYPOXANTHINEHypoxanthineME643817790C00262--
INDICANIndicanME64381892769C08481--
INDOLE-3-ACETIC ACIDIndoleacetic acidME643819802C00954--
INOSINE 5`-DIPHOSPHATEIDPME6438206831C00104--
LACTATELactic acidME643821107689C01432--
LAURIC ACIDLauric acidME6438223893C02679--
LEUKOTRIENE A4LTA4ME6438235280383C00909--
LL-2,6-DIAMINOHEPTANEDIOATE2,6-Diaminopimelic acidME6438241549100C00666--
MALATEMalic acidME643825222656C00711--
MALEIMIDEMaleimideME64382610935C07272--
MELATONINMelatoninME643827896C01598--
METHIONINEMethionineME6438286137C01733--
METHYL BETA-D-GALACTOSIDEMethyl beta-D-galactosideME64382994214C03619--
MYRISTIC ACIDMyristic acidME64383011005C06424--
MYRISTOLEIC ACIDMyristoleic acidME6438315281119C08322--
N2-SUCCINYL-L-GLUTAMATEN2-SuccinylglutamateME643832440847C05931--
N-ACETYL-D-HEXOSAMINEN-AcetylhexosamineME643833439916C03136--
N-ACETYL-D-TRYPTOPHANN-Acetyl-D-tryptophanME643834439917C03137--
N-ACETYL-L-PHENYLALANINEN-AcetylphenylalanineME64383574839C03519--
N-ACETYLNEURAMINATEN-Acetylneuraminic acidME643836439197C00270--
NONANOATEPelargonic acidME6438378158C01601--
ORNITHINEOrnithineME6438386262C00515--
OXALOSUCCINATEOxalosuccinic acidME643839972C05379--
PALMITOLEIC ACIDPalmitoleic acidME643840445638C08362--
PANTOATE(R)-Pantoic acidME643841439251C00522--
PANTOTHENIC ACIDPantothenic acidME643842988C00864--
PHENYLACETATEPhenyl acetateME643843999C07086--
PHOSPHATEPhosphoric acidME6438441004C00009--
PREGN STEROID MONOSULFATEPregnenolone sulfateME643845105074C18044--
PROSTAGLANDIN B1PGB1ME6438464954C00959--
PROSTAGLANDIN E3PGE3ME6438475229250C06439--
PROSTAGLANDIN F2 ALPHAPGF2alphaME6438485280363C00639--
PYRIDINE-2,3-DICARBOXYLATEQuinolinic acidME6438491066C03722--
PYRIDOXALPyridoxalME6438501050C00250--
PYRUVATEPyruvic acidME6438511060C00022--
QUINATEQuinic acidME6438526508C00296--
RIBOFLAVINRiboflavinME643853493570C00255--
(S)-DIHYDROOROTATE4,5-Dihydroorotic acidME643737648C00337--
SERINESerineME6438555951C00716--
S-(FORMYLMETHYL)GLUTATHIONES-(Formylmethyl)glutathioneME64385411954074C14871--
(S)-LACTATELactic acidME643738107689C00186--
SPHINGOSINE 1-PHOSPHATESphingosine 1-phosphateME6438565283560C06124--
STEARIDONATEStearidonic acidME6438575282837C16300--
TAURINETaurineME6438581123C00245--
TAUROCHENODEOXYCHOLATETaurochenodeoxycholic acidME643859387316C05465--
TAUROCHOLATETaurocholic acidME6438606675C05122--
TAUROLITHOCHOLATETaurolithocholic acidME643861439763C02592--
TESTOSTERONETestosteroneME6438626013C00535--
THIOPURINE S-METHYLETHER6-MethylthiopurineME6438635778C03542--
THYMIDINE 5`-MONOPHOSPHATETMPME64386412803287C00364--
THYROTROPIN RELEASING HORMONEThyrotropin releasing hormoneME643865638678C03958--
THYROXINEThyroxineME6438665819C01829--
TRYPTOPHANTryptophanME6438676305C00078--
URATEUric acidME6438681175C00366--
URIDINEUridineME6438696029C00299--
URSODIOLUrsodeoxycholic acidME64387031401C07880--
XANTHINEXanthineME6438711188C00385--


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