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Analysis: Reversed phase LC-MS Positive

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
11-dehydrocorticosterone11-DehydrocorticosteroneME272923--4533.8-
1-linoleoyl-GPC (18:2)LPC 18:2/0:0ME27291311988421C041005575.9-
1-methylhistamine1-MethylhistamineME2729143614C05127585.5-
1-methylhistidine1-MethylhistidineME27291592105C01152653.6-
1-methylimidazoleacetateMethylimidazoleacetic acidME27291675810C05828833-
1-methylnicotinamide1-Methyl nicotinamideME27291710129985C02918691.3-
1-oleoyl-GPC (18:1)LPC 18:1/0:0ME27291816081932-5700-
1-palmitoleoyl-GPC (16:1)*LPC 16:1/0:0ME27291924779461-5525-
1-palmitoyl-GPC (16:0)LPC 16:0/0:0ME27292086554-5670-
1-stearoyl-GPC (18:0)LPC 18:0/0:0ME272921497299-5847-
1-stearoyl-GPE (18:0)LPE 18:0/0:0ME2729229547068-5846-
2-aminoadipatealpha-Aminoadipic acidME272926469C00956793.3-
2-aminoheptanoate2-Aminoheptanoic acidME272927227939-2530-
2-aminooctanoate2-Aminocaprylic acidME27292869522-3355-
2'-deoxyadenosine 5'-monophosphatedAMPME27292412599C003601425-
2'-deoxyuridineDeoxyuridineME27292513712C005261626.9-
2-methylbutyrylcarnitine (C5)CAR 4:0;2MeME2729296426901-2465-
2-methylmalonyl carnitineCAR DC3:0;2MeME27293053481628-1552.7-
2-palmitoleoyl-GPC (16:1)*LPC 0:0/16:1ME272931--5490-
2-palmitoyl-GPC (16:0)*LPC 0:0/16:0ME27293215061532-5610-
2-stearoylglycerol (18:0)-ME27293479075-5978-
2-stearoyl-GPC (18:0)*LPC 18:0ME27293310208382-5777-
3-methylglutarylcarnitine (1)CAR DC5:0;3MeME272935128145-1870-
3-ureidopropionateUreidopropionic acidME272936111C026421090.6-
4-guanidinobutanoate4-Guanidinobutanoic acidME272937500C010351150-
5-aminovalerate5-Aminopentanoic acidME272938138C00431835-
5-hydroxyindoleacetate5-Hydroxyindoleacetic acidME2729391826C056352559.9-
5-methyl-2'-deoxycytidine5-Methyl-2'-deoxycytidineME272940440055C035921481-
5-methylthioadenosine (MTA)5'-MethylthioadenosineME272941439176C001702444.9-
7-hydroxycholesterol (alpha or beta)7beta-HydroxycholesterolME272942--6164-
7-methylguanine7-MethylguanineME27294311361C022421395.6-
acetylcarnitineCAR 2:0ME2729441C025711166.9-
adenineAdenineME272945190C001471002-
adenosineAdenosineME27294660961C002121625.3-
adenosine 5'-monophosphate (AMP)AMPME2729476083C000201208-
alpha-hydroxyisovaleroyl carnitine*CAR 5:0;OHME272948--1863-
arginineArginineME272949232C00062700-
asparagineAsparagineME2729506267C00152679-
beta-hydroxyisovaleroylcarnitineCAR 4:0;OH,MeME272951--1701-
betaineBetaineME272952247C00719734-
betaine aldehydeBetaine aldehydeME272953249C00576646.2-
biopterinBiopterinME272954445040C063131562.7-
butyrylcarnitineCAR 4:0ME272955439829C028621977-
carnitineCarnitineME27295710917C00318688.9-
C-glycosyltryptophanC-GlycosyltryptophanME27295610981970-1907-
cholineCholineME272958305C00114675-
choline phosphateCholine phosphateME2729591014C00588692.5-
citrullineCitrullineME2729609750C00327730.3-
corticosteroneCorticosteroneME2729615753C021404851.2-
cysteine-glutathione disulfideS-Glutathionyl-cysteineME2729624247235-824-
cystineCystineME27296367678C00491675-
cytidineCytidineME2729646175C004751075.9-
cytidine 3'-monophosphate (3'-CMP)3'-CMPME27296566535C058221203-
cytidine 5'-monophosphate (5'-CMP)CMPME2729666131C00055890-
deoxycarnitine3-DehydroxycarnitineME272967134C01181742.4-
dimethylarginine (SDMA + ADMA)DimethylarginineME272968123831C03626810-
erucamide13Z-DocosenamideME2729695365371-6335-
gamma-glutamylalaninegamma-GlutamylalanineME272971440103-1116-
gamma-glutamyl-epsilon-lysineEpsilon-(gamma-Glutamyl)-lysineME27297065254-760-
gamma-glutamylglutamategamma-Glutamylglutamic acidME27297292865C052821045-
gamma-glutamylglutaminegamma-GlutamylglutamineME272973150914C05283817.9-
gamma-glutamylglycinegamma-GlutamylglycineME272974165527-773-
gamma-glutamylisoleucine*gamma-GlutamylisoleucineME27297514253342-2661-
gamma-glutamylleucinegamma-GlutamylleucineME272976151023-2757.2-
gamma-glutamylmethioninegamma-GlutamylmethionineME2729777009567-2016.5-
gamma-glutamylphenylalaninegamma-GlutamylphenylalanineME272978111299-2865-
gamma-glutamylthreonine*gamma-GlutamylthreonineME272979--996.6-
gamma-glutamyltryptophangamma-GlutamyltryptophanME2729803989307-3035-
gamma-glutamyltyrosinegamma-GlutamyltyrosineME27298194340-2080.4-
gamma-glutamylvalinegamma-GlutamylvalineME2729827015683-2045-
glucarate 1,4-lactoneGlucarate 1,4-lactoneME27298316219942-869-
glutamateGlutamic acidME272984611C00025710-
glutamineGlutamineME2729855961C00064680-
glutarylcarnitine (C5)CAR 5:0ME27298671464488-1583.3-
glutathione, oxidized (GSSG)Oxidized glutathioneME27298765359C001271512-
glutathione, reduced (GSH)GlutathioneME272988124886C000511270-
glycineGlycineME272989750C00037700-
glycylleucineGly-LeuME27299092843C021552190.9-
guanidinoacetateGuanidoacetic acidME272991763C00581711.2-
guanineGuanineME272992764C002421035-
hemeHemeME27299326945C000325003-
hexanoylcarnitineCAR 6:0ME2729946426853-3194-
homocitrullineHomocitrullineME27299565072C02427821.7-
homostachydrine*(S)-HomostachydrineME272996441447C082831211-
hydroxybutyrylcarnitine*CAR 4:0;OHME27299753481617-1477-
imidazole lactateImidazolelactic acidME272998440129C05568782.7-
imidazole propionateImidazole propanoateME27299970630-1020-
indolepropionate3-Indolepropionic acidME2730003744-4147.9-
isobutyrylcarnitineCAR 3:0;2MeME273001168379-1955.1-
isoleucineIsoleucineME2730026306C004071599-
isoleucylglycineIle-GlyME273003342532-1740-
isovalerylcarnitineCAR 4:0;3MeME2730046426851-2504.9-
kynurenineKynurenineME273005161166C003281902.1-
leucineLeucineME2730066106C001231680.2-
lysineLysineME2730075962C00047613.8-
malonylcarnitineCAR DC3:0ME27300822833583-965-
methionineMethionineME2730096137C000731250-
methyl glucopyranoside (alpha + beta)Methyl glucoseME273010--1090-
myristoylcarnitineCAR 14:0ME27301153477791-5142.1-
N1-Methyl-2-pyridone-5-carboxamideN1-Methyl-2-pyridone-5-carboxamideME27302169698C058421688-
N1-methyladenosine1-MethyladenosineME27302227476C024941399-
N1-methylguanosine1-MethylguanosineME27302396373-1869-
N2-acetyllysineN(2)-AcetyllysineME27302492907C12989836-
N6-acetyllysineN6-AcetyllysineME27302592832C027271140-
N6-carboxyethyllysineN(6)-(2-Carboxyethyl)-lysineME273026--660-
N6-methyladenosineN6-MethyladenosineME273027102175-1988-
N6-succinyladenosineSuccinyladenosineME273028--2222-
N-6-trimethyllysineN-6-TrimethyllysineME273012440120C03793690-
N-acetylarginineN-AcetylarginineME27301467427C025621116-
N-acetylasparagineN-AcetylasparagineME27301599715-961.6-
N-acetyl-beta-alanineN-Acetyl-beta-alanineME27301376406C010731471-
N-acetylglutamateN-Acetylglutamic acidME27301670914C006241492-
N-acetylglutamineN-AcetylglutamineME273017182230C027161193-
N-acetylputrescineN-AcetylputrescineME273018122356C02714840-
N-delta-acetylornithineN(5)-Acetyl-ornithineME2730199920500-887-
nicotinamideNiacinamideME273029936C001531271.1-
N-methylprolineN-Methyl-prolineME273020557-831-
octanoylcarnitineCAR 8:0ME273030123701C028384090-
oleoylcarnitineCAR 18:1ME2730316441392-5215-
ophthalmateOphthalmic acidME2730327018721-1462-
ornithineOrnithineME2730336262C00077614-
palmitoylcarnitineCAR 16:0ME273034461C029905204-
pantothenatePantothenic acidME2730356613C008642212.4-
phenylacetylglycinePhenylacetylglycineME27303668144C055983090-
phenylalaninePhenylalanineME2730376140C000792050-
pipecolatePipecolic acidME273038849C004081120-
pro-hydroxy-proPro-hydroxyProME27303911673055-950-
prolineProlineME273040145742C00148805-
prolylglycinePro-GlyME2730417408076-875-
propionylcarnitineCAR 3:0ME273042107738C030171590-
pseudouridinePseudouridineME27304315047C020671173-
pyridoxalPyridoxalME2730441050C002501203-
pyroglutamine*PyroglutamineME273045134508-750-
riboflavin (Vitamin B2)RiboflavinME273046493570C002553098.3-
S-methylcysteineMethylcysteineME27304724417-848-
spermidineSpermidineME2730481102C00315533.5-
sphinganineSphinganineME2730493126C008365178.3-
sphingosineSphingosineME2730505353955C003195179.9-
stachydrineStachydrineME273051115244C10172838.7-
stearoylcarnitineCAR 18:0ME2730536426855-5256-
stearoyl ethanolamideStearoyl-EAME27305227902-5956.9-
succinylcarnitineCAR DC4:0ME273054--1419-
thiamin (Vitamin B1)ThiamineME2730551130C00378702-
threonineThreonineME2730566288C00188701.5-
thymidineThymidineME2730575789C002141979.5-
tiglyl carnitineCAR 4:1;2MeME27305822833596-2354-
trans-4-hydroxyprolinetrans-4-HydroxyprolineME2730595810C01157685-
trans-urocanateUrocanic acidME273060736715C007851125.4-
trigonelline (N'-methylnicotinate)TrigonellineME2730615570C01004771.8-
tryptophanTryptophanME2730626305C000782440-
tyrosineTyrosineME2730636057C000821516.3-
ureaUreaME2730641176C00086739-
valerylcarnitineCAR 5:0ME2730656426903-2555-
valineValineME2730666287C001831042.1-
valylglycineVal-GlyME273067136487-1372-
xanthosineXanthosineME27306864959C017621827-


Analysis: Reversed phase LC-MS Negative

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 acidME2731005312435-5555-
10-nonadecenoate (19:1n9)Nonadeca-10Z-enoic acidME2731015312513-5780-
10-undecenoate (11:1n1)10-Hendecenoic acidME273102--5085.8-
1-(1-enyl-oleoyl)-GPE (P-18:1)*LPE P-18:1 or LPE O-18:2ME273071--6250-
1-(1-enyl-palmitoyl)-GPE (P-16:0)*LPE P-16:0 or LPE O-16:1ME273072--6285-
1-(1-enyl-stearoyl)-GPE (P-18:0)*LPE P-18:0 or LPE O-18:1ME273073--6500-
12,13-DiHOME12,13-DiHOMEME27310310236635C148295137-
1,2,3-benzenetriol sulfate (2)Pyrogallol sulfateME273069--1709-
12-HEPE12-HEPEME27310410041593-5265-
12-HETE12-HETEME2731055312983-5326-
13-HODE + 9-HODEHODEME27310643013-5275-
1,5-anhydroglucitol (1,5-AG)1,5-AnhydrosorbitolME27307064960C07326802-
16-hydroxypalmitateJuniperic acidME27310710466C182185236.2-
17-HDoHe17-HDoHEME2731086439179-5295-
17-methylstearateXi-17-Methyloctadecanoic acidME2731093083779-5993-
1-arachidonoyl-GPC (20:4)*LPC 20:4/0:0ME273074-C052086074-
1-arachidonoyl-GPE (20:4)*LPE 20:4/0:0ME27307542607465-5874-
1-arachidonoyl-GPI (20:4)*LPI 20:4/0:0ME273076--5482-
1-arachidonylglycerol (20:4)MG 20:4ME2730775282281C138576450-
1-dihomo-linolenylglycerol (alpha, gamma)MG 18:3ME273078--6220-
1-dihomo-linoleoylglycerol (20:2)MG 20:2ME273079--6800-
1-docosahexaenoylglycerol (22:6)MG 22:6ME273080--6150-
1-linoleoylglycerol (18:2)MG 18:2ME2730825283469-6477-
1-linoleoylglycerophosphoserine*LPS 18:2ME273083--5500-
1-linoleoyl-GPE (18:2)*LPE 18:2/0:0ME27308152925130-5900-
1-margaroylglycerol (17:0)MG 17:0ME273084107036-6571-
1-myristoylglycerol (14:0)MG 16:3ME27308579050C018856353.3-
1-oleoylglycerol (18:1)MG 18:1/0:0/0:0ME2730895283468-6794-
1-oleoyl-GPE (18:1)LPE 18:1/0:0ME2730869547071-6125.1-
1-oleoyl-GPG (18:1)*LPG 18:1/0:0ME273087--5610-
1-oleoyl-GPS (18:1)LPS 18:1/0:0ME2730889547099-5607-
1-palmitoleoylglycerol (16:1)*MG 16:1ME273090--6094-
1-palmitoylglycerol (16:0)MG 16:0/0:0/0:0ME27309514900-6400-
1-palmitoyl-GPE (16:0)LPE 16:0/0:0ME2730919547069-6057.2-
1-palmitoyl-GPG (16:0)*LPG 16:0/0:0ME2730923300276-5570-
1-palmitoyl-GPI (16:0)*LPI 16:0/0:0ME273093--5564-
1-palmitoyl-GPS (16:0)*LPS 16:0/0:0ME2730949547100-5572-
1-pentadecanoylglycerol (15:0)MG 15:0ME273096190750-6200-
1-stearoyl-GPG (18:0)LPG 18:0/0:0ME273097--5816-
1-stearoyl-GPI (18:0)LPI 18:0/0:0ME273098--5794.3-
1-stearoyl-GPS (18:0)*LPS 18:0/0:0ME2730999547101-5800-
2,3-diphosphoglycerate2,3-Diphosphoglyceric acidME273112186004C01159555-
2-aminophenol sulfate2-Aminophenyl sulfateME273113181670-1677-
2-arachidonoylglycerol (20:4)MG 20:4ME2731145282280C138566170-
2'-deoxycytidineDeoxycytidineME27311013711C008811492.2-
2'-deoxyinosineDeoxyinosineME27311165058C055121688-
2-docosahexaenoylglcyerol*MG 22:6ME273115--6000-
2-hydroxy-3-methylvalerate2-Hydroxy-3-methyl-pentanoic acidME273116164623-1800-
2-hydroxydecanoate2-Hydroxycapric acidME27311721488-4840-
2-hydroxyhippurate (salicylurate)Salicyluric acidME27311810253C075882184-
2-hydroxyoctanoate2-Hydroxyoctanoic acidME27311994180-3736.8-
2-hydroxypalmitate2-Hydroxypalmitic acidME27312092836-5511.2-
2-hydroxystearate2-Hydroxystearic acidME27312169417C030455695-
2-linoleoylglycerol (18:2)MG 18:2ME2731225365676-6250-
2-myristoylglycerol (14:0)MG 0:0/14:0/0:0ME273123137938-6230-
2-oleoylglycerol (18:1)MG 0:0/18:1(9Z)/0:0ME2731245319879-6950-
2-oxindole-3-acetate2-Oxindole-3-acetateME2731253080590-2076-
2-palmitoleoylglycerol (16:1)*MG 16:1ME273126--6016-
2-palmitoylglycerol (16:0)MG 0:0/16:0/0:0ME273127123409-6628.9-
2-stearoyl-GPE (18:0)*LPE 0:0/18:0ME273128--6350-
3-[3-(sulfooxy)phenyl]propanoic acid3-(3-Sulfooxyphenyl)propanoic acidME273137187488-1294-
3-(4-hydroxyphenyl)lactateHydroxyphenyllactic acidME2731299378C036721379-
3-hydroxydecanoate3-Hydroxydecanoic acidME27313026612-4634.7-
3-hydroxylaurate3-Hydroxydodecanoic acidME27313194216-5175-
3-hydroxyoctanoate3-Hydroxyoctanoic acidME27313226613-3446-
3-indoxyl sulfateIndoxyl sulfateME27313310258-2222.2-
3-methylhistidine3-MethylhistidineME27313464969C01152906.3-
3-phenylpropionate (hydrocinnamate)Hydrocinnamic acidME273135107C056292860-
3-phosphoglycerate3-Phosphoglyceric acidME273136724C00597583-
4-allylphenol sulfate4-Allylphenol sulfateME273138--3805-
4-ethylphenylsulfate4-EthylphenolME273139-C136373580-
4-hydroxy-nonenal-glutathione-ME273140--3260.2-
4-hydroxyphenylpyruvate4-Hydroxyphenylpyruvic acidME273141979C011791690.1-
4-methyl-2-oxopentanoateKetoleucineME27314270C002332170-
4-vinylphenol sulfate4-HydroxystyreneME2731436426766C056273320-
5-dodecenoate (12:1n7)5-Dodecenoic acidME2731445312378-5224-
5-HETE5-HETEME2731455280733C048055382-
5-KETE5-Oxo-ETEME2731465283159C147325372-
5-oxoprolinePyroglutamic acidME2731477405C01879738.5-
6-keto prostaglandin F1alpha6-Keto-PGF1alphaME2731485280888C059614190-
6-phosphogluconate6-Phosphogluconic acidME27314991493C00345583.9-
7-ketodeoxycholate7-Ketodeoxycholic acidME273150188292-4821-
8-hydroxyoctanoate8-Hydroxyoctanoic acidME27315169820-2300.4-
9,10-DiHOME9,10-DiHOMEME2731529966640C148285180-
adenosine 2'-monophosphate (2'-AMP)Adenosine 2'-phosphateME27315394136C009461497.7-
adenosine 3',5'-cyclic monophosphate (cAMP)3',5' cyclic AMPME2731546076C005751952.2-
adenosine 3',5'-diphosphateAdenosine 3',5'-diphosphateME273155159296C00054575-
adenosine 3'-monophosphate (3'-AMP)3'-AMPME27315641211C013671245-
adenosine 5'-diphosphate (ADP)ADPME2731576022C00008680-
adrenate (22:4n6)Adrenic acidME2731585497181C165275678-
alpha-hydroxycaproate2-Hydroxyhexanoic acidME27315999824-1920-
alpha-hydroxyisocaproate2-Hydroxyisocaproic acidME27316083697C032641840-
anserineAnserineME273161112072C012621124.8-
arachidate (20:0)Arachidic acidME27316210467C064256295-
arachidonate (20:4n6)Arachidonic acidME273163444899C002195535-
argininosuccinateArgininosuccinic acidME27316416950C03406638.1-
azelate (nonanedioate)Azelaic acidME2731652266C082611276-
benzoateBenzoic acidME273166243C001801750-
butyrylglycineN-ButyrylglycineME27316788412-1470-
caprate (10:0)Capric acidME2731682969C015715090.7-
caproate (6:0)Caproic acidME2731698892C015852713.7-
caprylate (8:0)Caprylic acidME273170379C064234362-
carnosineCarnosineME273171439224C00386804-
catechol sulfateCatechol sulfateME2731723083879C000901906-
cholateCholic acidME273173221493C006955165-
cinnamoylglycineCinnamoylglycineME273174709625-3127-
creatineCreatineME273175586C00300763-
creatinineCreatinineME273176588C007911071.8-
cysteine s-sulfateCysteine-S-sulfateME273177115015C05824640.9-
cytidine diphosphateCDPME2731786132C00112580-
daidzeinDaidzeinME2731795281708C102083566-
dihomo-linoleate (20:2n6)11Z,14Z-Eicosadienoic acidME2731806439848C165255730-
dihomo-linolenate (20:3n3 or n6)Dihomo-gamma-linolenic acidME2731815280581C032425596-
dihydrobiopterin4a-Carbinolamine tetrahydrobiopterinME2731821879C002681552.3-
docosadienoate (22:2n6)13Z,16Z-Docosadienoic acidME2731835282807C165336034-
docosahexaenoate (DHA; 22:6n3)DHAME273184445580C064295525-
docosapentaenoate (n3 DPA; 22:5n3)DPAME2731856441454C165135571-
docosatrienoate (22:3n3)13,16,19-Docosatrienoic acidME2731865312556C165345823-
dopamine sulfate (2)-ME273187--1556.2-
eicosapentaenoate (EPA; 20:5n3)EPAME273188446284C064285450-
eicosenoate (20:1)cis-Gondoic acidME2731895282768-5950-
equol sulfateEquol 4'-sulfateME273190--3630-
ergothioneineErgothioneineME2731913032311C05570821-
erucate (22:1n9)cis-Erucic acidME2731925281116C083166355.6-
ferulic acid 4-sulfateFerulic acid 4-sulfateME2731936305574-1225-
flavin adenine dinucleotide (FAD)FADME273194643975C000162425-
flavin mononucleotide (FMN)FMNME273195710C000612390-
glycerolGlycerolME273196753C00116758-
glycerol 3-phosphatesn-Glycero-3-phosphateME273197754C00093613.2-
guanosineGuanosineME2731986802C003871662-
guanosine 3'-monophosphate (3'-GMP)Guanosine 3'-monophosphateME2731993522-773.9-
heptanoate (7:0)Heptylic acidME2732008094C177143670-
hexanoylglycineHexanoylglycineME27320199463-2900-
hippurateHippuric acidME273202464C015862106.9-
histidineHistidineME2732036274C00135755.9-
hypoxanthineHypoxanthineME273204790C002621291.2-
indole-3-carboxylic acidIndole-3-carboxylic acidME27320569867C198371708.8-
indolelactateIndolelactic acidME27320692904C020432286-
inosineInosineME2732076021C002941602.1-
isobutyrylglycineIsobutyrylglycineME27320810855600-1420-
isovalerylglycineIsovalerylglycineME273209546304-1950-
kynurenateKynurenic acidME2732103845C017172224-
lactateLactic acidME273211612C00186681.6-
laurate (12:0)Lauric acidME2732123893C026795300-
linoleamide (18:2n6)LinoleamideME2732136435901-6205-
linoleate (18:2n6)Linoleic acidME2732145280450C015955535-
linolenate [alpha or gamma; (18:3n3 or 6)]Octadecatrienoic acidME2732155280934C064265450-
malateMalic acidME273216525C00149615.6-
margarate (17:0)Margaric acidME27321710465-5731-
methionine sulfoxideMethionine sulfoxideME273218158980C02989728-
myristate (14:0)Myristic acidME27321911005C064245440-
myristoleate (14:1n5)Myristoleic acidME2732205281119C083225346.9-
N2-methylguanosine2-MethylguanosineME2732363035422-1988-
N6-carbamoylthreonyladenosineN6-Carbamoyl-L-threonyladenosineME273237161466-2164-
N-acetylglycineN-AcetylglycineME27322110972-731-
N-acetylisoleucineN-AcetylisoleucineME2732222802421-2325-
N-acetylleucineN-AcetylleucineME27322370912C027102400-
N-acetylmethionineN-AcetylmethionineME273224448580C027121787-
N-acetylmethionine sulfoxideN-Acetylmethionine sulfoxideME273225193368-942-
N-acetylphenylalanineN-AcetylphenylalanineME27322674839C035192597-
N-acetyltaurineN-AcetyltaurineME273227159864-800-
N-acetylthreonineN-AcetylthreonineME273228152204C01118821.6-
N-acetyltyrosineN-AcetyltyrosineME27322968310-1680-
N-acetylvalineN-AcetylvalineME27323066789-1704-
N-formylmethionineN-FormylmethionineME273231439750C031451543.8-
N-formylphenylalanineN-FormylphenylalanineME273232759256-2336-
nicotinamide adenine dinucleotide (NAD+)NADME2732385893C000031434-
nicotinateNicotinic acidME273239938C002531180-
N-oleoyltaurineN-Oleoyl taurineME2732336437033-5610-
nonadecanoate (19:0)Nonadecylic acidME27324012591C165356068-
N-palmitoyltaurineN-Palmitoyl taurineME273234--5560-
N-stearoyltaurineN-Stearoyl taurineME273235168274-5782-
oleamideOleamideME2732425283387C196706581.5-
oleic ethanolamideOleoyl-EAME2732435283454-6900-
O-sulfo-L-tyrosineSulfotyrosineME273241514186-990-
oxalate (ethanedioate)Oxalic acidME273244971C00209603-
palmitate (16:0)Palmitic acidME273246985C002495618-
palmitoleate (16:1n7)Palmitoleic acidME273247445638C083625475-
palmitoyl ethanolamidePalmitoyl-EAME2732484671C165126760-
p-cresol-glucuronide*P-Cresol glucuronideME273245154035-2420-
pelargonate (9:0)Pelargonic acidME2732498158C016014798-
pentadecanoate (15:0)Pentadecylic acidME27325013849C165375521-
phenol sulfatePhenyl hydrogen sulfateME27325174426C021802156-
phenylalanylglycinePhe-GlyME27325298207-2462-
phenylpyruvatePhenylpyruvic acidME273253997C001662517.6-
phosphatePhosphoric acidME2732541061C00009608-
phosphoenolpyruvate (PEP)Phosphoenolpyruvic acidME2732551005C00074587.3-
prostaglandin E2PGE2ME2732565280360C005844573-
prostaglandin F2alphaPGF2alphaME2732575280363C006394658-
pyridoxate4-Pyridoxic acidME2732586723C008472185-
S-(3-hydroxypropyl)mercapturic acid (HPMA)N-Acetyl-S-(3-hydroxypropyl)-cysteineME2732593371179-1576-
S-adenosylhomocysteine (SAH)S-AdenosylhomocysteineME273260439155C000211832.4-
S-adenosylmethionine (SAM)S-AdenosylmethionineME27326134755C000191370-
sedoheptulose-7-phosphateSedoheptulose 7-phosphateME273262616C05382599.6-
stearate (18:0)Stearic acidME2732635281C015305872-
stearidonate (18:4n3)Stearidonic acidME2732645312508C163005395-
sucroseSucroseME2732655988C00089865-
sulfate*SulfateME2732661118C00059616-
tartronate (hydroxymalonate)Hydroxypropanedioic acidME27326745C02287610-
taurineTaurineME2732681123C00245690-
tauro-beta-muricholateTauro-beta-muricholic acidME273269168408-4774-
taurochenodeoxycholateTaurochenodeoxycholic acidME273270387316C054655250-
taurocholateTaurocholic acidME2732716675C051225150-
taurodeoxycholateTaurodeoxycholic acidME2732722733768C054635257.4-
tauroursodeoxycholateTauroursodeoxycholic acidME2732739848818-5025-
thiamin diphosphateThiamine diphosphateME2732741132C000681195.1-
thiamin monophosphateThiamine monophosphateME2732753382778C010811448-
thymineThymineME2732761135C001781654-
uracilUracilME2732771174C001061086-
urateUric acidME2732781175C00366757.1-
uridineUridineME2732796029C002991457.6-
uridine 2'-monophosphate (2'-UMP)*UDP-N-acetylglucosamineME273280--824-
uridine 3'-monophosphate (3'-UMP)3'-UMPME273281101543C01368750-


Analysis: HILIC LC-MS Negative

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
1-(1-enyl-palmitoyl)-GPC (P-16:0)*LPC P-16:0 or LPC O-16:1ME27328210917802-924-
1-palmitoyl-GPA (16:0)LPA 16:0/0:0ME2732836419701C040361445-
1-stearoyl-2-arachidonoyl-GPS (18:0/20:4)PS 18:0/20:4ME273284--888-
1-stearoyl-2-oleoyl-GPS (18:0/18:1)*PS 18:0/18:1ME2732859547087-901-
2,3-dihydroxyisovalerate2,3-Dihydroxyisovaleric acidME273287677C040391050-
2'-deoxycytidine 5'-monophosphatedCMPME27328613945C002394135-
2-hydroxyadipate2-Hydroxyadipic acidME273288193530C023603000-
2-hydroxyglutarate2-Hydroxyglutaric acidME27328943C026303352.8-
3-hydroxy-2-ethylpropionate2-Ethyl-hydracrylic acidME273290188979-1443.3-
3-hydroxy-3-methylglutarate3-Hydroxymethylglutaric acidME2732911662C037612700-
3-hydroxybutyrate (BHBA)3-Hydroxybutyric acidME273292441C010891443.3-
3-hydroxyisobutyrate3-Hydroxyisobutyric acidME27329387C060011619.1-
4-hydroxybutyrate (GHB)4-Hydroxybutyric acidME27329410413C009891765-
acetylphosphateAcetylphosphateME273295186C002274013.9-
alanineAlanineME2732965950C000412780.3-
allantoinAllantoinME273297204C023501672-
alpha-hydroxyisovalerate2-Hydroxy-3-methylbutyric acidME27329899823-1052-
alpha-ketoglutarate2-Oxoglutaric acidME27329951C000262700-
aspartateAspartic acidME2733005960C000493500-
beta-hydroxyisovalerate3-Hydroxyisovaleric acidME27330169362-1149.8-
creatine phosphatePhosphocreatineME273302587C023053831-
cytidine 5'-monophospho-N-acetylneuraminic acidCMP-N-acetylneuraminic acidME273303448209C001283900-
dehydroascorbateDehydroascorbic acidME273304835C054221130-
dimethylmalonic acidDimethylmalonic acidME27330511686-2702-
erythronate*Erythronic acidME2733062781043-2186-
ethylmalonateEthylmalonic acidME27330711756-2785-
fructoseFructoseME2733085984C000952022.2-
fructose-6-phosphateFructose 6-phosphateME27330969507C053454261.4-
fumarateFumaric acidME273310444972C001223084-
gluconateGluconic acidME27331110690C002572922-
glucosamine-6-phosphateGlucosamine 6-phosphateME273312439217C003524521.5-
glucoseGlucoseME27331379025C000312342-
glucose 6-phosphateGlucose 6-phosphateME2733145958C006684537-
glucuronateGlucuronic acidME273315444791C001913233.3-
glutarate (pentanedioate)Glutaric acidME273316743C004892900-
glycerateGlyceric acidME273317752C002582070.4-
glycerophosphoethanolaminesn-Glycero-3-phosphoethanolamineME273318123874C012333075-
glycerophosphoglycerolsn-Glycero-3-phosphoglycerolME273319439964C032742430-
glycerophosphoinositol*sn-Glycero-3-phosphoinositolME273320--3850-
glycerophosphorylcholine (GPC)sn-Glycero-3-phosphocholineME27332171920C006703003.1-
gulonic acid*Gulonic acidME2733229794176-2750-
hypotaurineHypotaurineME273323107812C005192763.4-
inositol 1-phosphate (I1P)Inositol 3-phosphateME273324440194C040064785-
isocitrateIsocitric acidME2733251198C003114156.8-
mannoseMannoseME27332618950C001592200-
mannose-6-phosphateMannose 6-phosphateME273327439198C002754510-
methylphosphateMethanolphosphateME27332813130-3760.1-
methylsuccinateMethylsuccinic acidME27332910349-2800-
myo-inositolMyo-inositolME273330892C001373506.3-
N-acetylalanineN-AcetylalanineME27333288064C028471564.8-
N-acetylaspartate (NAA)N-Acetylaspartic acidME27333365065C010423143-
N-acetyl-glucosamine 1-phosphateN-Acetylglucosamine 1-phosphateME273331440364C042564052-
N-acetylglucosamine 6-phosphateN-Acetyl-glucosamine 6-phosphateME273334439219C003574114-
N-acetylneuraminateN-Acetylneuraminic acidME273335439197C002703072.6-
N-acetylserineN-AcetylserineME27333665249-2000-
N-glycolylneuraminateN-Glycolylneuraminic acidME273337123802C034103327.5-
N-palmitoyl-sphingosineCer 18:1;O2/16:0ME2733385283564-703-
oleoyl-linoleoyl-glycerophosphoinositol (1)PI 18:1_18:2ME273339--902-
orotateOrotic acidME273340967C002951638.1-
orotidineOrotidineME27334192751C011032250-
palmitoyl-arachidonoyl-glycerophosphocholine (1)*PC 16:0_20:4ME273344--870-
palmitoyl-arachidonoyl-glycerophosphocholine (2)*PC 16:0_20:4ME273345--790-
palmitoyl-linoleoyl-glycerophosphocholine (1)*PC 16:0_18:2ME273346--870-
palmitoyl-linoleoyl-glycerophosphocholine (2)*PC 16:0_18:2ME273347--783-
palmitoyl-linoleoyl-glycerophosphoinositol (1)*PI 16:0_18:2ME273348--910-
palmitoyl-oleoyl-glycerophosphocholine (1)*PC 16:0_18:1ME273349--853-
palmitoyl-oleoyl-glycerophosphoglycerol (1)PG 16:0_18:1ME273350--716-
palmitoyl-oleoyl-glycerophosphoglycerol (2)PG 16:0_18:1ME273351--745-
palmitoyl-palmitoyl-glycerophosphocholine (1)*PC 16:0/16:0ME273352--854-
palmitoyl-palmitoyl-glycerophosphocholine (2)*PC 16:0/16:0ME273353--790-
palmitoyl sphingomyelin (d18:1/16:0)SM 18:1;O2/16:0ME2733439939941-870-
p-cresol sulfatep-Cresol sulfateME2733424615423C01468717-
phenyllactate (PLA)Phenyllactic acidME2733543848C05607908-
phosphoethanolaminePhosphoethanolamineME2733551015C003464559.1-
pimelate (heptanedioate)Pimelic acidME273356385C026562745-
pyruvatePyruvic acidME2733571060C000221083-
quinolinateQuinolinic acidME2733581066C037223000-
ribonateRibonic acidME2733595460677C016852425-
riboseRiboseME2733605779C001211508.2-
ribose 1-phosphateRibose 1-phosphateME273361439236C006204025-
ribose 5-phosphateRibose 5-phosphateME273362-C001174193-
serineSerineME2733635951C000652988-
sphingomyelin (d18:1/18:1, d18:2/18:0)SM 36:2;O2ME2733646443882-865-
sphingomyelin (d18:1/20:1, d18:2/20:0)*SM 38:2;O2ME273365--905-
sphingomyelin (d18:1/22:1, d18:2/22:0, d16:1/24:1)...SM 40:2;O2ME273366--910-
sphingomyelin (d18:1/24:1, d18:2/24:0)*SM 42:2;O2ME273367--850-
sphingomyelin (d18:2/16:0, d18:1/16:1)*SM 34:2;O2ME273368--866-
stearoyl-arachidonoyl-glycerophosphocholine (1)*PC 18:0_20:4ME273370--869-
stearoyl-arachidonoyl-glycerophosphocholine (2)*PC 18:0_20:4ME273371--790-
stearoyl-arachidonoyl-glycerophosphoethanolamine (...PE 18:0_20:4ME273372--750-
stearoyl-arachidonoyl-glycerophosphoinositol (1)*PI 18:0_20:4ME273373--897-
stearoyl-arachidonoyl-glycerophosphoinositol (2)PI 18:0_20:4ME273374--850-
stearoyl-linoleoyl-glycerophosphocholine (1)*PC 18:0_18:2ME273375--792-
stearoyl-linoleoyl-glycerophosphocholine (2)*PC 18:0_18:2ME273376--867-
stearoyl-linoleoyl-glycerophosphoethanolamine (1)*PE 18:0_18:2ME273377--750-
stearoyl sphingomyelin (d18:1/18:0)SM 18:1;O2/18:0ME2733696453725C00550979-
succinateSuccinic acidME2733781110C000423149-
threonateThreonic acidME273379151152C016202384-
tricarballylate1,2,3-Propanetricarboxylic acidME27338014925C198064200-
xanthineXanthineME2733811188C003852023-


Analysis: GC-MS

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
1,2-dipalmitoylglycerolDG 16:0_16:0ME27338299931-2600-
1,2-propanediol1,2-PropanediolME2733831030C005831041-
1,3-dipalmitoylglycerolDG 16:0_16:0ME27338468149-2637-
1-stearoylglycerol (18:0)MG 18:0/0:0/0:0ME27338524699D019472186.6-
2-aminobutyrate2-Aminobutyric acidME273386439691C022611215.7-
2-hydroxybutyrate (AHB)2-Hydroxybutyric acidME273387440864C059841169.4-
alpha-tocopherolalpha-TocopherolME27338814985C024772305.4-
arabitolArabitolME27338994154C019041687.5-
ascorbate (Vitamin C)Vitamin CME273390-C000721850.1-
beta-alaninebeta-AlanineME273391239C000991451.8-
campesterolCampesterolME273392173183C017892353-
chiro-inositol1D-chiro-InositolME273393-C198911857-
cholesterolCholesterolME27339411025495C001872316.9-
cis-vaccenate (18:1n7)cis-Vaccenic acidME2733955282761C083671987-
citrateCitric acidME273396311C001581763.4-
cysteineCysteineME2733975862C000971560.1-
dimethylglycineDimethylglycineME273398673C010261030-
ethanolamineEthanolamineME273399700C001891304-
gamma-aminobutyrate (GABA)gamma-Aminobutyric acidME273400119C003341539.7-
glucose 1-phosphateGlucose 1-phosphateME27340165533C001031853-
N-acetylglucosamineN-AcetylglucosamineME27340224139C001401903.3-
oleate (18:1n9)Oleic acidME273403445639C007121984.4-
putrescinePutrescineME2734041045C001341705.8-
ribuloseL-RibuloseME273405151261C003091662-
ribulose/xylulose 5-phosphateRibulose 5-phosphateME273406-C001991935-
sarcosine (N-Methylglycine)SarcosineME2734071088C002131182.9-
scyllo-inositolMyo-inositolME273408892C061531893.8-
sorbitolSorbitolME2734095780C007941843-
xylitolXylitolME2734106912C003791677.6-
xylonateXylonic acidME2734116602431C054111722-


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