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Analysis: GCMS positive ion mode

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
1,2-propanediol1,2-PropanediolME657824259994C007171041-
13-methylmyristic acidIsopentadecylic acidME657827151014-1833-
1,5-anhydroglucitol (1,5-AG)1,5-AnhydrosorbitolME65782564960C073261789-
1,6-anhydroglucoseGlucosanME6578262724705-1680-
1-oleoylglycerol (1-monoolein)MG 18:1ME6578285319879-2181-
2-aminobutyrate2-Aminobutyric acidME6578296657C022611216-
2-hydroxybutyrate (AHB)2-Hydroxybutyric acidME65783011266C059841169-
2-hydroxyglutarate2-Hydroxyglutaric acidME65783143C026301576-
2-phosphoglycerate2-Phosphoglyceric acidME65783259C006311734-
3-aminoisobutyrate3-Aminoisobutanoic acidME65783364956C051451252-
3-hydroxyisobutyrate3-Hydroxyisobutyric acidME65783487C060011205-
3-methylhistidine3-MethylhistidineME65783564969C011521800-
3-phosphoglycerate3-Phosphoglyceric acidME657836724C005971754-
4-acetamidophenolAcetaminophenME6578371983C068041626-
4-hydroxybenzoate4-Hydroxybenzoic acidME657838135C001561624-
adenineAdenineME657839190C001471804-
alanineAlanineME6578405950C000411148-
alpha-hydroxyisovalerate2-Hydroxy-3-methylbutyric acidME65784199823-1208-
alpha-tocopherolalpha-TocopherolME65784214985C024772305-
arabinoseArabinoseME65784366308C001811632-
arabitolArabitolME657844827C004741688-
arabonateArabinonic acidME657845122045C008781736-
arachidate (20:0)Arachidic acidME65784610467C064252071-
argininosuccinateArgininosuccinic acidME65784716950C034062157-
ascorbate (Vitamin C)Vitamin CME65784854670067C000721850-
asparagineAsparagineME6578496267C001521618-
aspartateAspartic acidME6578505960C000491530-
behenate (22:0)Behenic acidME6578518215C082812143-
benzoateBenzoic acidME657852243C001801292-
beta-alaninebeta-AlanineME657853239C000991452-
beta-hydroxyisovalerate3-Hydroxyisovaleric acidME65785469362-1252-
beta-hydroxypyruvateHydroxypyruvic acidME657855964C001681425-
chiro-inositol1D-chiro-InositolME657856--1857-
cholesterolCholesterolME6578575997C001872317-
citrateCitric acidME657858311C001581763-
cystathionineCystathionineME657859439258C022911980-
cysteineCysteineME657860594C000971560-
cysteine sulfinic acid3-Sulfino-alanineME657861439270C006061662-
epinephrineEpinephrineME6578625816D000951862-
erythritolErythritolME657863222285C005031518-
erythronate*Erythronic acidME6578642781043-1547-
ethanolamineEthanolamineME657865700C001891304-
fructoseFructoseME6578665984C000951758-
fructose-6-phosphateFructose 6-phosphateME65786769507C053451995-
fumarateFumaric acidME657868444972C001221382-
gamma-aminobutyrate (GABA)gamma-Aminobutyric acidME657869119C003341540-
glucoseGlucoseME6578705793C000311867-
glycerateGlyceric acidME657871439194C002581361-
glycerolGlycerolME657872753C001161311-
glycerol 2-phosphatesn-Glycero-2-phosphateME6578732526C029791692-
glycerol 3-phosphate (G3P)sn-Glycero-3-phosphateME657874439162C000931720-
glycineGlycineME657875750C000371166-
glycylglycineGly-GlyME65787683095C020371758-
guanineGuanineME657877764C002421942-
hypotaurineHypotaurineME657878107812C005191599-
indolelactateIndolelactic acidME65787992904C020431965-
inositol 1-phosphate (I1P)Inositol 3-phosphateME657880--2058-
isopalmitic acidIsopalmitic acidME65788136247-1888-
lactateLactic acidME657882107689C001861103-
lathosterolLathosterolME65788365728C011892337-
lignocerate (24:0)Lignoceric acidME65788411197C083202211-
malateMalic acidME657885222656C001491502-
maltoseMaltoseME657886439186C002082142-
maltotrioseMaltotrioseME657887439586C018352419-
mannitolMannitolME6578886251C003921839-
mannoseMannoseME65788918950C001591754-
methyl-4-hydroxybenzoateMethylparabenME6578907456D014001515-
methylphosphateMethanolphosphateME65789113130-1221-
myo-inositolMyo-inositolME657892892C001371925-
N-acetylserineN-AcetylserineME65789365249-1526-
n-Butyl OleateN-Butyl OleateME6578945354342-2045-
ornithineOrnithineME6578956262C000771764-
palmitoyl sphingomyelinSM 18:1;O2/16:0ME6578969939941-2524-
pentadecanoate (15:0)Pentadecylic acidME65789713849C165371854-
phosphatePhosphoric acidME6578981004C000091308-
putrescinePutrescineME6578991045C001341706-
pyrophosphate (PPi)PyrophosphateME657900644102C000131642-
pyruvatePyruvic acidME6579011060C000221131-
quinateQuinic acidME6579026508C002961793-
ribitolRibitolME6579036912C004741692-
salicylateSalicylic acidME657904338C008051524-
scyllo-inositolMyo-inositolME657905892C061531894-
serineSerineME6579065951C000651389-
S-methylcysteineMethylcysteineME65790724417-1448-
sorbitolSorbitolME657908453C007941843-
squaleneSqualeneME6579095280370C007512205-
stearoyl sphingomyelinSM 18:1;O2/18:0ME6579106453725C005502645-
succinateSuccinic acidME6579111110C000421348-
taurineTaurineME6579121123C002451616-
threonateThreonic acidME657913151152C016201561-
trehaloseTrehaloseME6579147427C010832175-
triethanolamineTriethanolamineME6579157618C067711620-
uracilUracilME6579161174C001061370-
ureaUreaME6579171176C000861224-
xanthineXanthineME6579181188C003851890-
xylitolXylitolME6579196912C003791678-
xylonateXylonic acidME6579206602431C005021722-


Analysis: LC/MS positive ion mode

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
1-linoleoylglycerophosphocholineLPC 18:2ME6579215280646C041005574-
1-oleoylglycerophosphocholineLPC 18:1/0:0ME6579226449974-5700-
1-palmitoylglycerophosphocholineLPC 16:0/0:0ME657923460602C042305671-
1-stearoylglycerophosphocholineLPC 18:0/0:0ME657924497299-5844-
2-aminoadipatealpha-Aminoadipic acidME657925469C00956794-
2-methylbutyroylcarnitineCAR 4:0;2MeME6579266426901-2439-
2-oleoylglycerophosphocholine*LPC 18:1ME657927--5640-
3-dehydrocarnitine*3-DehydrocarnitineME6579286991982C026361020-
4-acetamidobutanoate4-Acetamidobutanoic acidME65792918189C029461724-
4-guanidinobutanoate4-Guanidinobutanoic acidME657930500C010351085-
5-methylthioadenosine (MTA)5'-MethylthioadenosineME657931439176C001702427-
acetylcarnitineCAR 2:0ME6579321C025711203-
acetylcholineAcetylcholineME657933187C01996866-
adenosineAdenosineME65793460961C002121650-
adenosine 5'-monophosphate (AMP)AMPME6579356083C000201210-
ADSGEGDFXAEGGGVR*-ME657936--3239-
alanylleucineAla-LeuME657937259583-2150-
alanylphenylalanineAla-PheME6579386992394-2422-
alanylvalineAla-ValME65793996799-1513-
arginineArginineME6579406322C00062650-
betaineBetaineME657941247C00719721-
butyrylcarnitineCAR 4:0ME657942213144C028622007-
caffeineCaffeineME6579432519C074812820-
carnitineCarnitineME657944288-702-
C-glycosyltryptophan*C-GlycosyltryptophanME657945--1912-
cholineCholineME657946305C00114674-
choline phosphateCholine phosphateME657947135437-695-
cis-urocanateUrocanic acidME6579481549103-1399-
citrullineCitrullineME6579499750C00327715-
creatineCreatineME657950586C00300758-
creatinineCreatinineME657951588C00791730-
cysteine-glutathione disulfideS-Glutathionyl-cysteineME6579523080690-821-
cytidineCytidineME6579536175C004751065-
cytidine 5'-monophosphate (5'-CMP)CMPME6579546131C00055887-
deoxycarnitine3-DehydroxycarnitineME657955725C01181759-
dexpanthenolPantothenolME657956131204C037262293-
dimethylarginine (SDMA + ADMA)DimethylarginineME657957123831C03626812-
doxycyclineDoxycyclineME65795854671203C069733900-
ergothioneineErgothioneineME6579593032311C05570847-
fluoxetineFluoxetineME65796011824156D003264514-
gabapentinGabapentinME6579613446D003322482-
gamma-glutamylisoleucine*gamma-GlutamylisoleucineME65796214253342-2644-
gamma-glutamylleucinegamma-GlutamylleucineME657963151023-2744-
gamma-glutamyltyrosinegamma-GlutamyltyrosineME65796494340-2073-
gamma-glutamylvalinegamma-GlutamylvalineME6579657015683-2040-
glutamateGlutamic acidME65796633032C00025700-
glutamate, gamma-methyl esterGlutamic acid, gamma-methyl esterME65796773913-1062-
glutamineGlutamineME6579685961C00064684-
glutaroyl carnitineCAR DC5:0ME65796953481622-1565-
glutathione, oxidized (GSSG)Oxidized glutathioneME657970975C001271535-
glutathione, reduced (GSH)GlutathioneME657971124886C000511274-
glycerophosphorylcholine (GPC)sn-Glycero-3-phosphocholineME657972657272C00670694-
glycylisoleucineGly-IleME65797388079-2080-
glycylleucineGly-LeuME65797444369321C021552236-
glycylprolineGly-ProME6579753013625-1115-
glycyltyrosineGly-TyrME65797692829-1728-
glycylvalineGly-ValME65797797417-1572-
guanosine 5'- monophosphate (5'-GMP)GMPME6579786804C001441300-
heme*HemeME657979444097-4985-
hexanoylcarnitineCAR 6:0ME6579806426853C015853174-
histamineHistamineME657981774C00388570-
hydroxyisovaleroyl carnitineCAR 4:0;OH,MeME65798257357187-1683-
ibuprofen acyl glucuronide-ME657983163959C030335135-
imidazole propionateImidazole propanoateME6579846984337-1012-
indoleacetateIndoleacetic acidME657985802C009543760-
isobutyrylcarnitineCAR 3:0;2MeME657986213144C028621941-
isoleucineIsoleucineME6579876306C004071614-
isoleucylglycineIle-GlyME6579886992869-1732-
isovalerylcarnitineCAR 4:0;3MeME6579896426851-2533-
kynurenineKynurenineME657990161166C003281902-
leucineLeucineME6579916106C001231674-
leucylglycineLeu-GlyME65799279070-1800-
lidocaineLidocaineME6579933676D003582761-
lysineLysineME6579945962C00047603-
malonylcarnitineCAR DC3:0ME65799571464475-980-
methionineMethionineME6579966137C000731252-
N1-Methyl-2-pyridone-5-carboxamideN1-Methyl-2-pyridone-5-carboxamideME65799769698C058421707-
N1-methyladenosine1-MethyladenosineME65799827476C024941356-
N6-acetyllysineN6-AcetyllysineME657999265949C027271134-
N-acetylaspartate (NAA)N-Acetylaspartic acidME65800065065C010421222-
N-acetyl-aspartyl-glutamate (NAAG)N-Acetyl-Asp-GluME6580015255C122701563-
N-acetylornithineN-AcetylornithineME658002439232C00437875-
naproxenNaproxenME658003156391C015175050-
N-ethylglycinexylidide*MonoethylglycinexylidideME65800424415C165612584-
nicotinamideNiacinamideME658005936C001531267-
nicotinamide adenine dinucleotide (NAD+)NAD+ME65800610897651C000031370-
nicotinamide ribonucleotide (NMN)Nicotinamide ribotideME65800714180C00455886-
nicotinamide riboside*Nicotinamide ribosideME658008439924-955-
norfluoxetine*-ME6580094541-4400-
normetanephrineNormetanephrineME6580101237C055891090-
octanoylcarnitineCAR 8:0ME658011123701-4100-
ophthalmateOphthalmic acidME6580127018721-1457-
pantothenatePantothenic acidME658013988C008642218-
paraxanthineParaxanthineME6580144687C137472444-
phenylalaninePhenylalanineME6580156140C000792056-
pipecolatePipecolic acidME658016849C004081120-
piperinePiperineME658017638024C038825136-
prolineProlineME658018145742C00148796-
propionylcarnitineCAR 3:0ME658019188824C030171589-
pyroglutamine*PyroglutamineME658020134508-764-
serylphenyalanineSer-PheME658021--2348-
spermidineSpermidineME6580221102C00315533-
sphingosineSphingosineME65802391486C003195197-
stachydrineStachydrineME6580247016563C10172860-
theobromineTheobromineME6580255429C074802136-
threonineThreonineME6580266288C00188713-
tiglyl carnitineCAR 4:1;2MeME65802722833596-2317-
topiramateTopiramateME6580285514C075023920-
trans-4-hydroxyprolinetrans-4-HydroxyprolineME65802911137200C01157705-
trans-urocanateUrocanic acidME658030736715C007851119-
tryptophanTryptophanME6580316305C000782445-
tryptophan betaineLenticinME658032442106C092132464-
tyrosineTyrosineME6580336057C000821516-
valerylcarnitineCAR 5:0ME65803453481619-2584-
valineValineME6580356287C001831040-


Analysis: LC/MS 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 acidME6580365312435-5558-
10-nonadecenoate (19:1n9)Nonadeca-10Z-enoic acidME6580375312513-5775-
15-methylpalmitate (isobar with 2-methylpalmitate)15-Methylpalmitic acidME658038--5698-
17-methylstearateXi-17-Methyloctadecanoic acidME6580393083779-5987-
1-arachidonoylglycerophosphoethanolamine*LPE 20:4ME658040--5731-
1-arachidonoylglycerophosphoinositol*LPI 20:4ME658041--5479-
1-linoleoylglycerophosphoethanolamine*LPE 18:2ME658042--5725-
1-oleoylglycerophosphoethanolamineLPE 18:1ME6580439547071-5928-
1-palmitoylglycerophosphoethanolamineLPE 16:0ME6580449547069-5940-
1-palmitoylglycerophosphoinositol*LPI 16:0ME658045--5573-
1-palmitoylplasmenylethanolamine*LPE P-16:0 or LPE O-16:1ME65804642607469-6153-
1-stearoylglycerophosphoethanolamineLPE 18:0/0:0ME6580479547068-6200-
1-stearoylglycerophosphoinositolLPI 18:0/0:0ME658048--5800-
2,3-diphosphoglycerate2,3-Diphosphoglyceric acidME658049186004C01159580-
2-arachidonoylglycerophosphoethanolamine*LPE 20:4ME658050--5674-
2-ethylhexanoate (isobar with 2-propylpentanoate)-ME658051--3909-
2-hydroxyacetaminophen sulfate*2-Hydroxyacetaminophen sulfateME658052--1703-
2-hydroxyhippurate (salicylurate)Salicyluric acidME65805310253C075882252-
2-hydroxypalmitate2-Hydroxypalmitic acidME65805492836-5508-
2-hydroxystearate2-Hydroxystearic acidME658055439887C030455705-
2-linoleoylglycerophosphoethanolamine*LPE 18:2ME658056--5650-
2-methoxyacetaminophen sulfate*2-Methoxyacetaminophen sulfateME658057--1977-
2-oleoylglycerophosphoethanolamine*LPE 18:1ME658058--5848-
2-palmitoylglycerophosphoethanolamine*LPE 16:0ME658059--5790-
3-(4-hydroxyphenyl)lactateHydroxyphenyllactic acidME6580609378C036721395-
3-carboxy-4-methyl-5-propyl-2-furanpropanoate (CMP...3-Carboxy-4-methyl-5-propyl-2-furanpropanoic acidME658061123979-2815-
3-indoxyl sulfateIndoxyl sulfateME65806210258-2258-
3-methyl-2-oxobutyrateKetoisovaleric acidME65806349C001411489-
3-methyl-2-oxovalerate3-Methyl-2-oxovaleric acidME65806447C006712106-
4-acetaminophen sulfateParacetamol sulfateME65806583939C068041779-
4-androsten-3beta,17beta-diol disulfate 1*4-Androsten-3beta,17beta-diol disulfateME658066--3735-
4-methyl-2-oxopentanoateKetoleucineME65806770C002332200-
5alpha-pregnan-3beta,20alpha-diol disulfate5alpha-Pregnan-3beta,20alpha-diol disulfateME658068--3962-
5-oxoprolinePyroglutamic acidME658069499C01879744-
6-phosphogluconate6-Phosphogluconic acidME65807091493C00345588-
7-alpha-hydroxy-3-oxo-4-cholestenoate (7-Hoca)7alpha-Hydroxy-3-oxo-4-cholestenoic acidME65807153481411C173375268-
adenosine 2'-monophosphate (2'-AMP)Adenosine 2'-phosphateME6580726083C009461497-
adenosine 3',5'-cyclic monophosphate (cAMP)3',5' cyclic AMPME6580736076C005751979-
adenosine 5'diphosphoriboseADP-riboseME658074192C00301964-
adrenate (22:4n6)Adrenic acidME6580755497181C165275684-
androsterone sulfate5alpha-Androstane-3alpha-ol-17-one sulfateME6580765879C005235011-
arachidonate (20:4n6)Arachidonic acidME658077444899C002195525-
bisphenol A monosulfate-ME658078--4214-
caprate (10:0)Capric acidME6580792969C015715092-
caproate (6:0)Caproic acidME6580808892C015852766-
caprylate (8:0)Caprylic acidME658081379C064234367-
catechol sulfateCatechol sulfateME6580823083879C000901928-
dehydroisoandrosterone sulfate (DHEA-S)Dehydroepiandrosterone sulfateME65808312594C045554771-
deoxycholateDeoxycholic acidME658084222528C044835268-
dihomo-linoleate (20:2n6)11Z,14Z-Eicosadienoic acidME6580856439848C165255722-
dihomo-linolenate (20:3n3 or n6)Dihomo-gamma-linolenic acidME6580865280581C032425600-
docosadienoate (22:2n6)13Z,16Z-Docosadienoic acidME6580875312554C165336017-
docosahexaenoate (DHA; 22:6n3)LPC 22:6ME658088445580C064295518-
docosapentaenoate (n3 DPA; 22:5n3)DPAME6580895497182C165135574-
docosapentaenoate (n6 DPA; 22:5n6)Docosapentaenoic acid (22n-6)ME6580905497182C064295625-
docosatrienoate (22:3n3)13,16,19-Docosatrienoic acidME6580915312556C165345825-
eicosapentaenoate (EPA; 20:5n3)Eicosapentaenoic acidME658092446284C064285442-
eicosenoate (20:1n9 or 11)cis-Gondoic acidME6580935282768C165265955-
flavin adenine dinucleotide (FAD)FADME658094643975C000162413-
glycocholateGlycocholic acidME65809510140C019215104-
guanosineGuanosineME6580966802C003871675-
heptanoate (7:0)Heptylic acidME6580978094C177143695-
hippurateHippuric acidME658098464C015862136-
histidineHistidineME6580996274C00135757-
hydroxypioglitazone*-ME658100--4093-
hypoxanthineHypoxanthineME658101790C002621313-
ibuprofenIbuprofenME6581023672C015884951-
inosineInosineME6581036021C002941630-
Isobar: fructose 1,6-diphosphate, glucose 1,6-diph...-ME658104--572-
laurate (12:0)Lauric acidME6581053893C026795288-
linoelaidate (tr 18:2n6)Linoleic acidME6581065280450C015955573-
linoleate (18:2n6)Linoleic acidME6581075280450C015955533-
linolenate [alpha or gamma; (18:3n3 or 6)]Octadecatrienoic acidME6581085280934C064275450-
margarate (17:0)Margaric acidME65810910465-5733-
mead acid (20:3n9)ETrE(5Z,8Z,11Z)ME6581105312531-5642-
myristate (14:0)Myristic acidME65811111005C064245439-
myristoleate (14:1n5)Myristoleic acidME6581125281119C083225338-
N-(2-furoyl)glycine2-FuroylglycineME65811321863-1513-
N-acetylalanineN-AcetylalanineME65811488064C02847882-
N-acetylmethionineN-AcetylmethionineME658115448580C027121805-
N-acetylthreonineN-AcetylthreonineME658116439406C01118846-
nicotinamide adenine dinucleotide reduced (NADH)NADHME6581175886C000041554-
nonadecanoate (19:0)Nonadecylic acidME65811812591C165356073-
oleate (18:1n9)Oleic acidME658119445639C007125660-
oleic ethanolamideOleoyl-EAME6581205283454-6553-
p-acetamidophenylglucuronidep-AcetamidophenylglucuronideME6581214022661-1377-
palmitate (16:0)Palmitic acidME658122985C002495619-
palmitoleate (16:1n7)Palmitoleic acidME658123445638C083625477-
palmitoyl ethanolamidePalmitoyl-EAME65812452922083C165126416-
p-cresol sulfatep-Cresol sulfateME6581254615423C014682896-
pelargonate (9:0)Pelargonic acidME6581268158C016014847-
phenol sulfatePhenyl hydrogen sulfateME65812774426C021802199-
phenylacetylglutaminealpha-N-PhenylacetylglutamineME65812892258C055972314-
phenyllactate (PLA)Phenyllactic acidME6581293848C056072237-
phosphoethanolaminePhosphoethanolamineME6581301015C00346644-
pregnen-diol disulfate*-ME658131219833C054843886-
pseudouridinePseudouridineME65813215047C020671104-
pyridoxate4-Pyridoxic acidME6581336723C008472210-
pyroglutamylvalinePyroGlu-ValME658134152416-1755-
ricinoleic acidRicinoleic acidME6581355282942C083655272-
S-adenosylhomocysteine (SAH)S-AdenosylhomocysteineME658136439155C000211821-
taurochenodeoxycholateTaurochenodeoxycholic acidME658137387316C054655218-
taurodeoxycholateTaurodeoxycholic acidME6581382733768C054635243-
undecanoate (11:0)Undecylic acidME6581398180C177155207-
urateUric acidME6581401175C00366769-
uridineUridineME6581416029C002991467-
uridine monophosphate (5' or 3')UMPME6581426030C00105635-
VGAHAGEYGAEALER*-ME658143--2687-


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