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Analysis: Reversed phase POSITIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
1-methyl-4-imidazoleacetateMethylimidazoleacetic acidME85593875810C05828--
1-methyl-5-imidazoleacetate1-Methyl-5-imidazoleacetic acidME8559946451814---
1-methyl-5-imidazolelactate-ME856050----
1-methylguanidineMethylguanidineME85592210111C02294--
1-methylhistamine1-MethylhistamineME8559373614C05127--
1-methylhistidine1-MethylhistidineME85592892105C01152--
2,8-quinolinediolQuinoline-2,8-diolME85601297250C06342--
2-aminoheptanoate2-Aminoheptanoic acidME856015227939---
2'-deoxycytidine 5'-monophosphatedCMPME85584013945C00239--
2'-deoxyguanosine 5'-monophosphate (dGMP)dGMPME855962135398597C00362--
2-methylbutyrylcarnitine (C5)CAR 4:0;2MeME8559596426901---
2-methylmalonylcarnitine (C4-DC)CAR DC3:0;2MeME85596653481628---
2'-O-methylcytidine2'-O-MethylcytidineME856030150971---
2-oxoarginine*2-OxoarginineME855993558C03771--
3-amino-2-piperidone3-Amino-2-piperidoneME8560415200225---
3-aminoisobutyrate3-Aminoisobutanoic acidME85589364956C05145--
3-formylindole1H-Indole-3-carboxaldehydeME85604010256C08493--
3-hydroxybutyroylglycine**-ME856038----
3-hydroxyhexanoylcarnitine (1)CAR 6:0;3OHME856043----
3-hydroxyhexanoylcarnitine (2)CAR 6:0;3OHME856044----
3-hydroxyoctanoylcarnitine (1)CAR 8:0;3OHME856051----
3-hydroxyoctanoylcarnitine (2)CAR 8:0;3OHME856052----
3-methoxytyrosine3-MethoxytyrosineME8559089307---
3-ureidopropionateUreidopropionic acidME855891111C02642--
4-acetamidobutanoate4-Acetamidobutanoic acidME85589218189C02946--
4-guanidinobutanoate4-Guanidinobutanoic acidME855914500C01035--
4-hydroxybutyrate (GHB)4-Hydroxybutyric acidME85595810413C00989--
4-hydroxyglutamateErythro-4-hydroxy-glutamic acidME855989439902C03079--
4-hydroxyphenylacetoylcarnitine-ME856025----
5,6-dihydrothymineDihydrothymineME85582493556C00906--
5-aminovalerate5-Aminopentanoic acidME855920138C00431--
5-(galactosylhydroxy)-L-lysine5-(Galactosylhydroxy)-lysineME85598766995551---
5-hydroxylysine5-HydroxylysineME8559133032849C16741--
5-methylthioadenosine (MTA)5'-MethylthioadenosineME855829439176C00170--
5-methylthioribose**5-MethylthioriboseME8559826419710---
7-methylguanine7-MethylguanineME855956135398679C02242--
acetylcarnitine (C2)CAR 2:0ME8559247045767C02571--
adenineAdenineME855885190C00147--
adenosineAdenosineME85587560961C00212--
adenosine 5'-diphosphate (ADP)ADPME8558286022C00008--
adenosine 5'-diphosphoribose (ADP-ribose)ADP-riboseME855830192C00301--
adipoylcarnitine (C6-DC)CAR DC5:0ME85602471296139---
AICA ribonucleotideAICARME85583165110C04677--
alanineAlanineME8558795950C00041--
alanylleucineAla-LeuME855979259583---
anserineAnserineME855912112072C01262--
argininate*Argininic acidME855992160437---
arginineArginineME8558326322C00062--
argininosuccinateArgininosuccinic acidME85583360150382C03406--
asparagineAsparagineME8558866267C00152--
aspartateAspartic acidME8558345960C00049--
benzoylcarnitine*BenzoylcarnitineME856016----
beta-alaninebeta-AlanineME855835239C00099--
beta-hydroxyisovaleroylcarnitineCAR 4:0;OH,MeME855965----
betaineBetaineME855876247C00719--
butenoylcarnitine (C4:1)CAR 4:1ME856035----
butyrylcarnitine (C4)CAR 4:0ME855929439829C02862--
cadaverineCadaverineME855915273C01672--
carboxyethyl-GABAN-Carboxyethyl-gamma-aminobutyric acidME8560002572---
carboxymethylarginine-ME856046----
carnitineCarnitineME855910288C00487,C00308--
carnosineCarnosineME855836439224C00386--
cholineCholineME855903305C00114--
choline phosphateCholine phosphateME8558371014C00588--
citrullineCitrullineME8558499750C00327--
creatineCreatineME855900586C00300--
creatinineCreatinineME855838588C00791--
cysteineCysteineME8558775862C00097--
cysteine-glutathione disulfideS-Glutathionyl-cysteineME8559553080690R00900--
cysteine sulfinic acid3-Sulfino-alanineME855983109C00606--
cysteinylglycineCys-GlyME855839439498C01419--
cytidineCytidineME8558836175C00475--
cytidine 5'-diphosphocholineCDP-cholineME85589913804C00307--
deoxycarnitine3-DehydroxycarnitineME85597222620C01181--
dihydroxyacetone phosphate (DHAP)Dihydroxyacetone phosphateME855841668C00111--
dimethylarginine (SDMA + ADMA)DimethylarginineME855977-C21189,C03626--
dimethylglycineDimethylglycineME855878673C03626--
dimethyl sulfoneDimethyl sulfoneME8560136213C11142--
ergothioneineErgothioneineME8559845351619C05570--
formiminoglutamateFormiminoglutamic acidME855988439233C00439--
fructosyllysineFructosyllysineME8560189839580---
gamma-glutamyl-alpha-lysinegamma-GlutamyllysineME85603165254---
gamma-glutamyl-epsilon-lysineEpsilon-(gamma-Glutamyl)-lysineME8559427015685---
gamma-glutamylglutamategamma-Glutamylglutamic acidME85584392865C05282--
gamma-glutamylglutaminegamma-GlutamylglutamineME855895150914C05283--
gamma-glutamylglycinegamma-GlutamylglycineME855944100099---
gamma-glutamylhistidinegamma-GlutamylhistidineME8559017017195---
gamma-glutamylleucinegamma-GlutamylleucineME855905151023---
gamma-glutamylmethioninegamma-GlutamylmethionineME8559487009567---
gamma-glutamylthreoninegamma-GlutamylthreonineME85594976078708---
gamma-glutamylvalinegamma-GlutamylvalineME8559347015683---
glutamateGlutamic acidME85586833032C00025,C00217--
glutamate, gamma-methyl esterGlutamic acid, gamma-methyl esterME85593268662---
glutamineGlutamineME8558695961C00064--
glutamine_degradant*-ME855961----
glutarylcarnitine (C5-DC)CAR DC5:0ME85596471317118---
glutathione, oxidized (GSSG)Oxidized glutathioneME85585665359D00031,C00127--
glutathione, reduced (GSH)GlutathioneME855861124886D00014,C00051--
glycerophosphoethanolaminesn-Glycero-3-phosphoethanolamineME855970123874C01233--
glycerophosphoglycerolsn-Glycero-3-phosphoglycerolME85596954575349C03274--
glycerophosphoinositol*sn-Glycero-3-phosphoinositolME855971167572---
glycerophosphorylcholine (GPC)sn-Glycero-3-phosphocholineME85591871920C00670--
glycerophosphoserine*sn-Glycero-3-phosphoserineME8560323081457---
glycineGlycineME855844750C00037--
glycylisoleucineGly-IleME855975259613---
glycylleucineGly-LeuME85594192843C02155--
glycylvalineGly-ValME8559212724807---
guanidinoacetateGuanidoacetic acidME855845763C00581--
guanineGuanineME855825135398634C00242--
hexanoylcarnitine (C6)CAR 6:0ME8559236426853---
histamineHistamineME855846774C00388--
histidine betaine (hercynine)*HercynineME8560113083620---
homoarginineHomoarginineME8559259085C01924--
homocitrullineHomocitrullineME85592665072C02427--
homocysteineHomocysteineME855842778C00155--
homostachydrine*(S)-HomostachydrineME855963441447C08283--
hydroxyasparagine**HydroxyasparagineME85603715991574C20631--
hydroxy-N6,N6,N6-trimethyllysine*-ME856047----
hypotaurineHypotaurineME855847107812C00519--
imidazole lactateImidazolelactic acidME855916793C05568--
imidazole propionateImidazole propanoateME85600370630---
isobutyrylcarnitine (C4)CAR 3:0;2MeME855930168379---
isocaproylcarnitineIsocaproylcarnitineME856036----
isoleucineIsoleucineME8558486306C06418,C00407,C16424--
isoleucylhydroxyproline*IsoleucylhydroxyprolineME85604961158802---
kynurenineKynurenineME855917161166C00328--
leucineLeucineME8558516106C00123--
leucylglutamine*Leu-GlnME8559974305457---
leucylglycineLeu-GlyME85599879070---
leucylhydroxyproline*-ME85604820847829---
lysineLysineME8558525962C00739,C00047--
malonylcarnitineCAR DC3:0ME85596022833583---
methionineMethionineME8558536137C00073--
methionine sulfoneMethionine sulfoneME85601769961---
methionine sulfoxideMethionine sulfoxideME855911158980C02989--
methyl glucopyranoside (alpha + beta)Methyl glucoseME856022----
methylphosphateMethanolphosphateME85597613130---
methylsuccinoylcarnitine-ME856028----
methylureaN-MethylureaME85595111719C16363--
N1-methyladenosine1-MethyladenosineME85590227476C02494--
N1-methylinosine1-MethylinosineME855952650095---
(N(1) + N(8))-acetylspermidineAsparagineME856034-C01029,C00612--
N2,N2-dimethylguanosineN2,N2-DimethylguanosineME855953135501639---
N4-acetylcytidineN4-AcetylcytidineME855954107461---
N6-carboxymethyllysineN(6)-Carboxymethyl-lysineME855974123800---
N6-methyllysineN(6)-MethyllysineME856002164795C02728--
N6,N6,N6-trimethyllysineN-6-TrimethyllysineME855826440120C03793--
N-acetylarginineN-AcetylarginineME85594367427C02562--
N-acetylasparagineN-AcetylasparagineME85594099715---
N-acetyl-aspartyl-glutamate (NAAG)N-Acetyl-Asp-GluME855968188803C12270--
N-acetylcarnosineN-AcetylcarnosineME8560109903482---
N-acetylglucosaminylasparagineAspartylglycosamineME855898123826C04540--
N-acetylglutamateN-Acetylglutamic acidME85591970914C00624--
N-acetylglutamineN-AcetylglutamineME855939182230C02716--
N-acetylglycineN-AcetylglycineME85592710972---
N-acetylmethionine sulfoxideN-Acetylmethionine sulfoxideME85602111902949---
N-acetylneuraminateN-Acetylneuraminic acidME855896439197C00270--
N-acetylputrescineN-AcetylputrescineME855827122356C02714--
N-(ADP-ribosyl)-arginine (1)*-ME856045----
N-glycolylneuraminate-ME855957123802C03410--
nicotinamideNiacinamideME855854936C00153--
nicotinamide adenine dinucleotide (NAD+)-ME8559065892C00003--
nicotinamide N-oxideNicotinamide N-oxideME85599172661---
nicotinamide ribonucleotide (NMN)Nicotinamide ribotideME85590714180C00455--
nicotinamide ribosideNicotinamide ribosideME855946439924C03150--
nicotinateNicotinic acidME855873938C00253--
N-methylalanineN-MethylalanineME8559784377C02721--
N-methyl-GABA4-(Methylamino)butyric acidME85599670703C15987--
N-methylpipecolateN-methyl pipecolic acidME85601911286529---
N,N-dimethylalanineN,N-DimethylalanineME8560425488191---
N,N-dimethyl-pro-pro-ME856053----
N,N,N-trimethyl-5-aminovalerateN,N,N-trimethyl-5-aminovalerateME85603314274897---
N,N,N-trimethyl-alanylproline betaine (TMAP)N,N,N-Trimethyl-alanylproline betaineME856039----
O-methyltyrosineO-MethyltyrosineME855981-D00762--
ophthalmateOphthalmic acidME8559477018721---
ornithineOrnithineME8558556262C00077--
O-sulfo-L-tyrosineSulfotyrosineME856020514186---
o-Tyrosineo-TyrosineME85601491482---
oxindolylalanineOxyindolylalanineME85605420977764---
phenethylaminePhenylethylamineME8558971001C05332--
phenylacetylcarnitine-ME856023101724840---
phenylalaninePhenylalanineME8558576140C00079--
phenylalanylglycinePhe-GlyME8560046992304---
pipecolatePipecolic acidME855890----
piperidinePiperidineME8559868082C01746--
pro-hydroxy-proPro-hydroxyProME85593611902893---
prolineProlineME855858-C00148,C000763--
prolylglycinePro-GlyME8560086426709---
propionylcarnitine (C3)CAR 3:0ME855935107738C03017--
pseudouridinePseudouridineME85588115047C02067--
putrescinePutrescineME8558221045C00134--
pyridoxalPyridoxalME8558591050C00250--
pyridoxaminePyridoxamineME8558741052C00534--
pyridoxamine phosphatePyridoxamine 5'-phosphateME8558601053C00647--
pyridoxine (Vitamin B6)PyridoxineME8558871054D08454--
(R)-3-hydroxybutyrylcarnitineCAR 4:0;3OHME85600953481617---
(S)-3-hydroxybutyrylcarnitineCAR 4:0;3OHME85602771464477---
saccharopineSaccharopineME855850160556C00449--
S-adenosylmethionine (SAM)S-AdenosylmethionineME85590434755C00019--
sarcosineSarcosineME8558891088C00213--
serineSerineME8558625951C00065--
serotoninSerotoninME8558635202C00780--
S-lactoylglutathioneS-LactoylglutathioneME855909440018C03451--
S-methylcysteineMethylcysteineME855990----
S-methylcysteine sulfoxide2-amino-3-methanesulfinylpropanoic acidME85599582142---
S-methylmethionineS-MethylmethionineME855985458C05319--
spermidineSpermidineME8558231102C00315--
spermineSpermineME8558641103C00750--
stachydrineStachydrineME855945115244C10172--
succinylcarnitine (C4-DC)CAR DC4:0ME85598071464481---
succinylglutamine-ME856029----
taurineTaurineME8558651123C00245--
thiamin monophosphateThiamine monophosphateME855866-C01081--
thiamin (Vitamin B1)ThiamineME8558841130DG00125,C00378,D08580--
thioprolineThioprolineME85602693176---
threonineThreonineME8558706288C00188--
threonylphenylalanineThr-PheME8559337010580---
tiglylcarnitine (C5:1-DC)CAR DC5:1ME85596722833596---
trans-4-hydroxyprolinetrans-4-HydroxyprolineME8558885810C01157--
trigonelline (N'-methylnicotinate)TrigonellineME8559315570C01004--
trimethylamine N-oxideTrimethylamine N-oxideME8560011145C01104--
tryptophanTryptophanME8558716305C00078--
tryptophan betaineLenticinME855973442106C09213--
tryptophylglycineTrp-GlyME856005263471---
tyramineTyramineME8558945610C00483--
tyrosineTyrosineME8558806057C00082--
uracilUracilME8558821174C00106--
ureaUreaME8558671176C00086--
valerylcarnitine (C5)CAR 5:0ME8559506426903---
valineValineME8558726287C00183--
valylglutamineVal-GlnME8560065253209---
valylglycineVal-GlyME856007136487---
valylleucineVal-LeuME855999352039---


Analysis: Reversed phase POSITIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
1-stearoyl-2-arachidonoyl-GPS (18:0/20:4)PS 18:0/20:4ME85607024779545---
1-stearoyl-2-dihomo-linolenoyl-GPS (18:0/20:3n3 or...-ME856081----
1-stearoyl-2-docosapentaenoyl-GPS (18:0/22:5n3)*-ME85608053480355---
1-stearoyl-2-oleoyl-GPS (18:0/18:1)PS 18:0/18:1ME8560619547087---
1-stearoyl-GPS (18:0)*LPS 18:0/0:0ME85607574819135---
3-decenoylcarnitineCAR 10:1ME856103----
3-hydroxydecanoylcarnitineCAR 10:0;3OHME856104121454166---
3-hydroxyoleoylcarnitineCAR 18:1(9Z);3OHME856101129637446---
3-hydroxypalmitoylcarnitineCAR 16:0;3OHME856100126456228---
4-cholesten-3-oneCholestenoneME85607191477C00599--
5-dodecenoylcarnitine (C12:1)CAR 12:1(5)ME85609991825571---
7-ketocholesterol7-Oxo-cholesterolME85606391474---
adrenoylcarnitine (C22:4)*CAR 22:4ME856097----
alpha-tocopherolalpha-TocopherolME85605886472C02477--
arachidonoylcarnitine (C20:4)CAR 20:4ME856088136212424---
arachidoylcarnitine (C20)*CAR 20:0ME85608553477833---
behenoylcarnitine (C22)*CAR 22:0ME85608471464577---
cerotoylcarnitine (C26)*CAR 26:0ME85608753477828---
cholesterolCholesterolME856055-C00187--
cis-3,4-methyleneheptanoylcarnitine-ME856105----
decanoylcarnitine (C10)CAR 10:0ME85606510245190---
dihomo-linolenoylcarnitine (C20:3n3 or 6)*CAR 20:3ME856091----
dihomo-linoleoylcarnitine (C20:2)*CAR 20:2ME856090----
docosadienoylcarnitine (C22:2)*CAR 22:2ME85609571464511---
docosapentaenoylcarnitine (C22:5n3)*CAR 22:5ME85609871464594---
docosatrienoylcarnitine (C22:3)*CAR 22:3ME856096----
eicosenoylcarnitine (C20:1)*CAR 20:1ME856089----
erucoylcarnitine (C22:1)*CAR 22:1ME856092----
gamma-tocopherol/beta-tocopherolbeta-tocopherolME856078-C14152,C02483--
laurylcarnitine (C12)CAR 12:0ME856068168381---
lignoceroylcarnitine (C24)*CAR 24:0ME856086----
linolenoylcarnitine (C18:3)*CAR 18:3ME856083----
linoleoylcarnitine (C18:2)*CAR 18:2ME8560736450015---
margaroylcarnitine (C17)*CAR 17:0ME85607453477803---
myristoleoylcarnitine (C14:1)*CAR 14:1ME856076129691961---
myristoylcarnitine (C14)CAR 14:0ME8560666426854---
nervonoylcarnitine (C24:1)*CAR 24:1ME856093----
nonanoylcarnitine (C9)CAR 9:0ME85607791825642---
octanoylcarnitine (C8)CAR 8:0ME856064-C02838--
oleoylcarnitine (C18:1)CAR 18:1ME8560696441392---
oleoyl ethanolamideOleoyl-EAME8560595283454---
palmitoleoylcarnitine (C16:1)*CAR 16:1ME85607971464547---
palmitoylcarnitine (C16)CAR 16:0ME856062461C02990--
palmitoyl ethanolamidePalmitoyl-EAME8560604671C16512--
sphingadienineSphingadienineME8560826449795---
sphinganineSphinganineME8560573126C00836--
sphingosineSphingosineME8560565280335C00319--
stearoylcarnitine (C18)CAR 18:0ME8560673006797---
stearoyl ethanolamideStearoyl-EAME85607227902---
tetracosadienoylcarnitine (C24:2)*CAR 24:2ME856094----
undecenoylcarnitine (C11:1)CAR 11:1ME856102----
X-23782-ME856106----
X-24027-ME856107----


Analysis: Reversed phase NEGATIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
10-heptadecenoate (17:1n7)10Z-Heptadecenoic acidME8561985312435---
10-nonadecenoate (19:1n9)Nonadeca-10Z-enoic acidME8561975312513---
12-HETE12-HETEME8562215283155C14777--
(12 or 13)-methylmyristate (a15:0 or i15:0)Isopentadecylic acidME856226151014---
13-HODE + 9-HODEHODEME856223-C14767,C14762--
(14 or 15)-methylpalmitate (a17:0 or i17:0)Methylpalmitic acidME856230-C16995--
1,5-anhydroglucitol (1,5-AG)1,5-AnhydrosorbitolME85617864960C07326--
15-HETE15-HETEME8561779966861C04742--
(16 or 17)-methylstearate (a19:0 or i19:0)Methyloctadecanoic acidME8562273083779---
1-linolenoyl-GPG (18:3)*-ME856257----
1-linoleoyl-GPG (18:2)*LPG 18:2/0:0ME856253----
1-oleoyl-GPG (18:1)*LPG 18:1/0:0ME856243----
1-oleoyl-GPS (18:1)LPS 18:1/0:0ME85617985036846---
1-palmitoyl-GPG (16:0)*LPG 16:0/0:0ME8562443300276---
1-stearoyl-GPG (18:0)LPG 18:0/0:0ME856207----
2,3-dihydroxy-5-methylthio-4-pentenoate (DMTPA)*2,3-Dihydroxy-5-methylthio-4-pentenoic acidME856259----
2,4-di-tert-butylphenol2,4-Ditert-butylphenolME856262----
2,8-quinolinediol sulfate-ME856240----
2'-deoxyinosineDeoxyinosineME856169135398593C05512--
2'-deoxyuridineDeoxyuridineME85613513712C00526--
2-hydroxy-3-methylvalerate2-Hydroxy-3-methyl-pentanoic acidME856210164623---
2-hydroxydecanoate2-Hydroxycapric acidME85623721488---
2-hydroxyoctanoate2-Hydroxyoctanoic acidME856182----
2-hydroxypalmitate2-Hydroxypalmitic acidME856211----
2-methylbutyrylglycine2-MethylbutyrylglycineME856190193872---
2-oleoyl-GPG (18:1)*-ME856245----
2-oleoyl-GPS (18:1)*-ME856225----
3-(4-hydroxyphenyl)lactateHydroxyphenyllactic acidME8561189378C03672--
(3'-5')-adenylylcytidineApCME85625210875494---
3-hydroxyhippurate3-Hydroxyhippuric acidME856219450268---
3-hydroxyoctanoate3-Hydroxyoctanoic acidME85618326613C20793--
3-indoxyl sulfateIndoxyl sulfateME85617510258---
3-methyl-2-oxovalerate3-Methyl-2-oxovaleric acidME856167-C03465,C06008,C00671--
3-methylhistidine3-MethylhistidineME85616864969C01152--
3-phosphoglycerate3-Phosphoglyceric acidME856109724C00597--
4-ethylphenylsulfate4-EthylphenylsulfateME85621720822574C13637--
4-hydroxy-nonenal-glutathione-ME85624892970719---
4-hydroxyphenylacetate4-Hydroxyphenyl acetateME856111127C00642--
4-hydroxyphenylpyruvate4-Hydroxyphenylpyruvic acidME856157979C01179--
4-methyl-2-oxopentanoateKetoleucineME85617670C00233--
4-methylcatechol sulfate-ME85623854104170---
5,6-dihydrouracilDihydrouracilME856155649C00429--
5,6-dihydrouridine5,6-DihydrouridineME85620494312---
5-HETE5-HETEME8562205280733C04805--
5-methyluridine (ribothymidine)RibothymidineME856205445408---
5-oxoprolinePyroglutamic acidME856146-C02237,C01879--
6-oxopiperidine-2-carboxylate6-oxopiperidine-2-carboxylic acidME8562413014237---
6-phosphogluconate6-Phosphogluconic acidME85617291493C00345--
8-hydroxyoctanoate8-Hydroxyoctanoic acidME85618669820---
aconitate [cis or trans]cis-Aconitic acidME856202-C004174,C02341--
adrenate (22:4n6)Adrenic acidME856192-C16527--
alpha-hydroxyisocaproate2-Hydroxyisocaproic acidME856181-C03264--
arachidate (20:0)Arachidic acidME85614010467C06425--
arachidonate (20:4n6)Arachidonic acidME856117444899C00219--
azelate (C9-DC)Azelaic acidME8561632266C08261--
behenate (22:0)*Behenic acidME8561208215C08281--
benzoateBenzoic acidME856165243C00180--
beta-citrylglutamateBeta-Citryl-glutamic acidME856234189741C20775--
butyrylglycine-ME85618988412---
caprate (10:0)Capric acidME8561372969C01571--
caproate (6:0)Caproic acidME8561428892C01585--
caprylate (8:0)Caprylic acidME856143379C06423--
catechol sulfateCatechol sulfateME8562133083879---
C-glycosyltryptophanC-GlycosyltryptophanME85624910981970---
cholateCholic acidME856110221493C00695--
cinnamoylglycineCinnamoylglycineME856224709625---
citrateCitric acidME856154311C00158--
dehydroascorbateDehydroascorbic acidME856119440667C05422--
dihomo-linoleate (20:2n6)11Z,14Z-Eicosadienoic acidME8561586439848C16525--
dihomo-linolenate (20:3n3 or n6)Dihomo-gamma-linolenic acidME8562165280581C03242--
docosadienoate (22:2n6)13Z,16Z-Docosadienoic acidME8561915282807C16533--
docosahexaenoate (DHA; 22:6n3)DHAME856180445580C06429--
eicosapentaenoate (EPA; 20:5n3)EPAME856164446284C06428--
eicosenoate (20:1)cis-Gondoic acidME856200-C16526--
erucate (22:1n9)cis-Erucic acidME856152-C08316--
flavin adenine dinucleotide (FAD)FADME856121643975C00016--
flavin mononucleotide (FMN)FMNME856170643976C00061--
fructose 1,6-diphosphate/glucose 1,6-diphosphate/m...Fructose 1,6-bisphosphateME856222-C01231,C00354,C05378--
gamma-glutamylisoleucine*gamma-GlutamylisoleucineME85620822885096---
glycerolGlycerolME856159753C00116--
glycochenodeoxycholateGlycochenodeoxycholic acidME85616012544C05466--
glycocholateGlycocholic acidME85612210140C01921--
glycodeoxycholateGlycodeoxycholic acidME8561733035026C05464--
guaiacol sulfateGuaiacol sulfateME85623922473---
guanosineGuanosineME8561536802C00387--
guanosine 5'-monophosphate (5'-GMP)GMPME8561236804C00144--
heptadecatrienoate (17:3)*Heptadecatrienoic acidME85625816061034C16344--
heptanoate (7:0)Heptylic acidME8561418094C17714--
hexadecadienoate (16:2n6)7Z,10Z-Hexadecadienoic acidME85625413932172---
hippurateHippuric acidME856166464C01586--
histidineHistidineME8561246274C00135--
hypoxanthineHypoxanthineME856112-C00262--
indolelactateIndolelactic acidME85617492904C02043--
inosineInosineME8561256021C00294--
inosine 5'-monophosphate (IMP)IMPME8561268582C00130--
isobutyrylglycineIsobutyrylglycineME85621210855600---
isoleucylglycineIle-GlyME856232342532---
isovalerylglycineIsovalerylglycineME856206546304---
kynurenateKynurenic acidME8561083845C01717--
laurate (12:0)Lauric acidME8561143893C02679--
linoleate (18:2n6)Linoleic acidME8561135280450C01595--
linolenate [alpha or gamma; (18:3n3 or 6)]gamma-Linolenic acidME856201-C06426,C06427--
linoleoyl ethanolamideLinoleoyl-EAME8562505283446---
malateMalic acidME856127525C00149,C00711,C00497--
margarate (17:0)Margaric acidME85613810465---
myristate (14:0)Myristic acidME85613311005C06424--
myristoleate (14:1n5)Myristoleic acidME8561935281119C08322--
N6-succinyladenosineSuccinyladenosineME856215165243---
N-acetylleucineN-AcetylleucineME85614970912C02710--
N-acetylmethionineN-AcetylmethionineME856150448580C02712--
N-acetylphenylalanineN-AcetylphenylalanineME85619474839C03519--
N-acetylthreonineN-AcetylthreonineME856195152204---
N-acetylvalineN-AcetylvalineME85615166789---
NADHX*-ME856261-C20482,C04856--
N-delta-acetylornithineN(5)-Acetyl-ornithineME8562429920500C00437--
N-formylmethionineN-FormylmethionineME856115439750C03145--
N-formylphenylalanineN-FormylphenylalanineME856246----
nicotinamide adenine dinucleotide reduced (NADH)NADHME856129439153C00004--
N-oleoyltaurineNA-Taurine 18:1(9Z)ME8562316437033---
nonadecanoate (19:0)Nonadecenoic acidME85613912591C16535--
N-palmitoyltaurineNA-Taurine 16:0ME85623314504290---
octadecenedioate (C18:1-DC)-ME8562559543674---
oleate/vaccenate (18:1)Oleic acidME856251-C21944,C08367,C01712,C00712--
oxalate (ethanedioate)Oxalic acidME856185971C00209--
palmitate (16:0)Palmitic acidME856128985C00249--
palmitoleate (16:1n7)Palmitoleic acidME856131445638C08362--
pantothenatePantothenic acidME8561476613C00864--
p-cresol glucuronide*P-Cresol glucuronideME856247154035---
p-cresol sulfatep-Cresol sulfateME8561994615423---
pentadecanoate (15:0)Pentadecylic acidME85614413849C16537--
phenol sulfatePhenyl hydrogen sulfateME85620974426C02180--
phenylacetylglutaminealpha-N-PhenylacetylglutamineME85620392258C04148--
phenylacetylglycinePhenylacetylglycineME85619668144C05598--
phenylalanylalaninePhe-AlaME8562355488196---
phenyllactate (PLA)Phenyllactic acidME8561843848C05607--
phosphatePhosphoric acidME8561321061C00009--
phosphoethanolaminePhosphoethanolamineME8561481015C00346--
propionylglycinePropionylglycineME85618898681---
pyridoxate4-Pyridoxic acidME8561876723C00847--
pyrralinePyrralineME85621814274616C21013--
S-(1,2-dicarboxyethyl)glutathione-ME8562609802383---
S-adenosylhomocysteine (SAH)S-AdenosylhomocysteineME856116439155C00021--
stearate (18:0)Stearic acidME8561305281C01530--
sulfate*SulfateME8562285152822C00059--
taurocholateTaurocholic acidME856161-C05122--
taurodeoxycholateTaurodeoxycholic acidME8561622733768C05463--
tetradecadienoate (14:2)*Tetradecadienoic acidME8562565312409---
thymidineThymidineME8561365789C00214--
tyrosylglycineTyr-GlyME8562367021854---
undecanedioate (C11-DC)Undecanedioic acidME85621415816---
urateUric acidME8561561175C00366--
uric acid ribonucleoside*3-(beta-D-Ribofuranosyl)uric acidME856229164933C05513--
uridineUridineME8561346029C00299--
X-11979-ME856263----
X-12015-ME856264----
X-17010-ME856265----
X-18059-ME856266----
X-21796-ME856267----
X-22776-ME856268----
X-23974-ME856269----
X-25004-ME856270----
X-25102-ME856271----
X-25921-ME856272----
X-25940-ME856273----
X-25984-ME856274----
X-26127-ME856275----
xanthineXanthineME8561451188C00385--
xanthosineXanthosineME85617164959C01762--


Analysis: HILIC NEGATIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
2,3-dihydroxy-2-methylbutyrate2,3-Dihydroxy-2-methylbutanoic acidME856368301941---
2,3-dihydroxyisovalerate2,3-Dihydroxyisovaleric acidME856353677C04039--
2,4-dihydroxybutyrate2,4-Dihydroxybutanoic acidME856351192742---
2,6-dihydroxybenzoic acid2,6-Dihydroxybenzoic acidME8563729338---
2-aminoadipatealpha-Aminoadipic acidME85629692136C00956--
2-hydroxyadipate2-Hydroxyadipic acidME856334193530C02360--
2-hydroxybutyrate/2-hydroxyisobutyrate2-Hydroxybutyric acid/2-Hydroxyisobutyric acidME856367-C21297,C05984--
2-hydroxyglutarate2-Hydroxyglutaric acidME85634943C02630--
2-hydroxyheptanoate*2-Hydroxy enanthoic acidME8563692750949---
2-hydroxysebacate2-Hydroxy-decanedioic acidME856371128458---
2-ketogluconate2-Dehydro-D-gluconic acidME8563613035456---
2-ketogulonate-ME856321102424C15673--
2-methylcitrate2-Methylcitric acidME85627812898022C02225--
2-O-methylascorbic acid2-O-Methylascorbic acidME85635754726398---
2R,3R-dihydroxybutyrate4-Deoxyerythronic acidME85635213120901---
2S,3R-dihydroxybutyrate4-Deoxythreonic acidME85635010964471---
3-hydroxy-2-ethylpropionate2-Ethyl-hydracrylic acidME856335188979---
3-hydroxy-3-methylglutarate3-Hydroxymethylglutaric acidME856281-C03761--
3-hydroxyadipate3-Hydroxy-adipic acidME856359151913---
3-hydroxybutyrate (BHBA)3-Hydroxybutyric acidME856287-C03197,C01089--
3-hydroxyglutarate-ME856333181976---
3-hydroxyhexanoate3S-Hydroxyhexanoic acidME856364151492---
3-hydroxyisobutyrate3-Hydroxyisobutyric acidME85628011966314C01188,C06001--
3-methylglutaconate3E-Methylglutaconic acidME8563541551553---
4-imidazoleacetateImidazoleacetic acidME85633696215C02835--
acetylphosphateAcetylphosphateME856314186C00227--
adenosine 2'-monophosphate (2'-AMP)Adenosine 2'-phosphateME85634594136C00946--
adenosine 3'-monophosphate (3'-AMP)3'-AMPME85634141211C01267--
adenosine 5'-monophosphate (AMP)AMPME8562826083C00020--
allantoic acidAllantoic acidME856283203C00499--
allantoinAllantoinME856311-C02348,C01551,C02350--
alpha-hydroxyisovalerate2-Hydroxy-3-methylbutyric acidME85633899823---
alpha-ketoglutarate2-Oxoglutaric acidME85627951C00026--
arabinoseArabinoseME85630566308C00216--
arabitol/xylitolArabitolME856365-C00379,C00542,C01904--
arabonate/xylonateArabinonic acid/Xylonic acidME856362-C00502,C05411--
beta-hydroxyisovalerate3-Hydroxyisovaleric acidME85631769362---
cholesterol sulfateCholesterol sulfateME85634365076C18043--
citraconate/glutaconateCitraconic acid/Glutaconic acidME856366-C02226,C02214--
cytidine-5'-diphosphoethanolamineCDP-EthanolamineME856340123727C00570--
cytidine 5'-monophosphate (5'-CMP)CMPME8562886131C00055--
erythritolErythritolME856329222285C00503--
erythronate*Erythronic acidME8563392781043---
ethylmalonateEthylmalonic acidME85631911756---
fructoseFructoseME8563072723872C00095--
fumarateFumaric acidME856291444972C00122--
gluconateGluconic acidME856292-C00257--
glucosamine-6-phosphateGlucosamine 6-phosphateME856289440997C00352--
glucoseGlucoseME8563015793C00031--
glucose 6-phosphateGlucose 6-phosphateME8562905958C00092--
glucuronateGlucuronic acidME856322-C16245--
glutarate (C5-DC)Glutaric acidME856293-C00489--
glycerateGlyceric acidME856312-C00258--
glycerol 2-phosphatesn-Glycero-2-phosphateME856332-C02979--
glycerol 3-phosphatesn-Glycero-3-phosphateME856323754C0093--
gulonate*Gulonic acidME856342152304C00800--
homocarnosineHomocarnosineME856277-C00884--
inositol 1-phosphate (I1P)Inositol 3-phosphateME856295440194C01177--
lactateLactic acidME856299612C00186--
lyxonateD-Lyxonic acidME856370----
maleateMaleic acidME856327444266C01384--
malonateMalonic acidME856303867C00383--
maltoseMaltoseME85630810991489C00208--
maltotrioseMaltotrioseME856324439586C01835--
mannitol/sorbitolSorbitolME856347-C00392,C00794--
mannonate*Mannonic acidME8563583246006---
mannoseMannoseME856302-C00159,C02209,C00936--
methylmalonate (MMA)Methylmalonic acidME856297487C02170--
methylsuccinateMethylsuccinic acidME85631810349---
myo-inositolMyo-inositolME856294892C00137--
N6-acetyllysineN6-AcetyllysineME85634692832C02727--
N-acetylalanineN-AcetylalanineME85631388064C02847--
N-acetylaspartate (NAA)N-Acetylaspartic acidME85632865065C01042--
N-acetyl-glucosamine 1-phosphateN-Acetylglucosamine 1-phosphateME856315440364C04256--
N-acetylglucosamine 6-phosphateN-Acetyl-glucosamine 6-phosphateME856316439219C00357--
N-acetylserineN-AcetylserineME85634865249---
N-acetyltaurineN-AcetyltaurineME856360159864---
orotateOrotic acidME856298967C00295--
phenylpyruvatePhenylpyruvic acidME856285997C00166--
pyruvatePyruvic acidME8563041060C00022--
quinateQuinic acidME8563266508C00296--
ribitolRibitolME8563256912C00379,C01904,C00474,C00532--
ribonateRibonic acidME8563305460677C01685--
riboseRiboseME8563095779C00121--
ribose 1-phosphateRibose 1-phosphateME856284439236C00620--
ribose 5-phosphateRibose 5-phosphateME856276439167C00117--
ribulose/xyluloseXyluloseME856363----
salicylateSalicylic acidME856300338C00805--
sebacate (C10-DC)Sebacic acidME8563375192C08277--
sedoheptuloseSedoheptuloseME8563555459879C02076--
sedoheptulose-7-phosphateSedoheptulose 7-phosphateME856344616C05382--
suberate (C8-DC)Suberic acidME85632010457C08278--
succinateSuccinic acidME8562861110C00042--
sucroseSucroseME8563105988C00089--
threonateThreonic acidME856331-C01620--
UDP-N-acetylglucosamine/galactosamineUDP-N-acetylgalactosamineME856356-C00203,C00043--
uridine 5'-monophosphate (UMP)UMPME8563066030C00105--


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