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Analysis: GC 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-dipalmitoylglycerolDG 16:0_16:0ME21928199931-2600-
1,3-dipalmitoylglycerolDG 16:0_16:0ME21928268149-2637-
1,5-anhydroglucitol (1,5-AG)1,5-AnhydrosorbitolME219307-C073261788.7-
1-oleoylglycerol (1-monoolein)MG 18:1ME2193285283468-2181.2-
1-stearoylglycerol (1-monostearin)MG 18:0/0:0/0:0ME21932924699D019472186.6-
2-aminoadipatealpha-Aminoadipic acidME219326469C009561686.5-
2-aminobutyrate2-Aminobutyric acidME219275517460C022611215.7-
2-hydroxybutyrate (AHB)2-Hydroxybutyric acidME219277440864C059841169.4-
2-hydroxyglutarate2-Hydroxyglutaric acidME21928443C026301576-
2-oleoylglycerol (2-monoolein)MG 0:0/18:1(9Z)/0:0ME2193305319879-2170-
2-palmitoylglycerol (2-monopalmitin)MG 0:0/16:0/0:0ME219331123409-2108-
3-hydroxybutyrate (BHBA)3-Hydroxybutyric acidME219319441C010891203.5-
3-hydroxyisobutyrate3-Hydroxyisobutyric acidME21936811966314C060011205-
3-phosphoglycerate3-Phosphoglyceric acidME219308-C005971754-
5-hydroxyindoleacetate5-Hydroxyindoleacetic acidME2193641826C056351983.2-
6-phosphogluconate6-Phosphogluconic acidME21933391493C003452060.4-
7-alpha-hydroxycholesterol7alpha-Hydroxy-cholesterolME219353107722C035942300-
7-beta-hydroxycholesterol7beta-HydroxycholesterolME219354473141C035942340-
7-ketocholesterol7-Oxo-cholesterolME21935591474-2412-
adenineAdenineME219347190C001471804.2-
alanineAlanineME2192615950C000411147.6-
allantoinAllantoinME219348204C023501809.8-
alpha-hydroxyisovalerate2-Hydroxy-3-methylbutyric acidME21936999823-1208-
alpha-tocopherolalpha-TocopherolME21936314985C024772305.4-
arabitolArabitolME21933494154C004741687.5-
ascorbate (Vitamin C)Vitamin CME219269-C000721850.1-
asparagineAsparagineME2192626267C001521651.2-
aspartateAspartic acidME2192635960C000491529.7-
benzoateBenzoic acidME219274243C001801291.5-
beta-alaninebeta-AlanineME219264239C000991451.8-
beta-sitosterolSitosterolME219356222284C017532380.8-
campesterolCampesterolME219357173183C017892353-
chiro-inositol1D-chiro-InositolME219315--1857-
cholesterolCholesterolME2193586432564C001872316.9-
cis-vaccenate (18:1n7)cis-Vaccenic acidME2193235281127C083671987-
citrateCitric acidME219320311C001581763.4-
cysteineCysteineME21927860960C000971560.1-
dehydroascorbateL-Dehydroascorbic acidME219270835C054221800-
dihydrocholesterolDihydrocholesterolME2193596665-2320.8-
erythritolErythritolME219362-C005031517.5-
erythronateErythronic acidME2192662781043-1546.9-
ethanolamineEthanolamineME219298-C001891304-
fructoseFructoseME2192875984C000951758-
fructose-6-phosphateFructose 6-phosphateME219309-C053451994.9-
fumarateFumaric acidME219321-C001221382.1-
gamma-aminobutyrate (GABA)gamma-Aminobutyric acidME219296119C003341539.7-
gamma-glutamylglycinegamma-GlutamylglycineME219295165527-1934-
glucarate (saccharate)Glucaric acidME21927133037C008181885.8-
glucoseGlucoseME21931079025C000311866.8-
glucose-6-phosphate (G6P)Glucose 6-phosphateME219311-C006682042.7-
glutamateGlutamic acidME219297611C000251611.9-
glycerateGlyceric acidME219312752C002581360.7-
glycerolGlycerolME219299753C001161311-
glycerol 2-phosphatesn-Glycero-2-phosphateME2192762526C029791691.8-
glycerol 3-phosphate (G3P)sn-Glycero-3-phosphateME219300754C000931719.7-
glycineGlycineME219302750C000371166-
glycylglycineGly-GlyME21928311163C020371447.3-
gulono-1,4-lactoneD-GulonolactoneME219272608C010401862-
homoserineHomoserineME21930312647C002631471-
hypotaurineHypotaurineME219279107812C005191598.5-
inositol 1-phosphate (I1P)Inositol 3-phosphateME219316-C040062057.8-
Isobar: ribulose 5-phosphate, xylulose 5-phosphate-ME219335--1935-
lactateLactic acidME219313612C001861102.8-
lathosterolLathosterolME21936065728C011892337-
lysineLysineME2193275962C000471836.7-
malateMalic acidME219322525C001491502-
maltoseMaltoseME2192886255C002082142.1-
maltotrioseMaltotrioseME219289439586C018352419-
mannitolMannitolME2192906251C003921839-
mannoseMannoseME219291161658C001591753.5-
mannose-1-phosphateMannose 1-phosphateME219292-C006361708-
mannose-6-phosphateMannose 6-phosphateME219293-C002752035.9-
methylphosphateMethanolphosphateME21934513130-1221-
myo-inositolMyo-inositolME219317-C001371924.9-
N-acetylaspartate (NAA)N-Acetylaspartic acidME21926565065C010421642-
N-acetylglucosamineN-Acetyl-D-glucosamineME21926724139C001401903.3-
N-acetylglycineN-AcetylglycineME21930410972-1396.4-
N-acetylneuraminateN-Acetylneuraminic acidME219268-C002702074.9-
N-glycolylneuraminateN-Glycoloylneuraminic acidME21928644001C034102131-
oleate (18:1n9)Oleic acidME219324445639C007121984.4-
ornithineOrnithineME2193656262C000771763.8-
orotateOrotic acidME219349967C002951709.6-
palmitate, methyl ester-ME2192858181C169951843.8-
palmitoyl sphingomyelinSM 18:1;O2/16:0ME2193519939941-2524-
pentadecanoate (15:0)Pentadecylic acidME21932513849C165371853.5-
phosphatePhosphoric acidME2193421061C000091307.7-
phosphoenolpyruvate (PEP)Phosphoenolpyruvic acidME2193141005C000741595.4-
phosphoethanolaminePhosphoethanolamineME2193011015C003461577.3-
putrescinePutrescineME219344-C001341705.8-
pyrophosphate (PPi)PyrophosphateME219343644102C000131642.3-
riboseRiboseME2193365311110C001211639.2-
ribose 5-phosphateRibose 5-phosphateME219337447634C001171928.4-
ribuloseL-RibuloseME21933879021C003091662-
sarcosine (N-Methylglycine)SarcosineME2193051088C002131182.9-
scyllo-inositolMyo-inositolME219318-C061531893.8-
sedoheptulose-7-phosphateSedoheptulose 7-phosphateME219339616C053822070-
serineSerineME2193065951C000651389.1-
S-methylcysteineMethylcysteineME21928024417-1447.8-
sorbitolSorbitolME219294107428C007941843-
squaleneSqualeneME219361638072C007512205-
stearoyl sphingomyelinSM 18:1;O2/18:0ME2193526453725C005502645-
threonateThreonic acidME219273151152C016201560.7-
trans-4-hydroxyprolinetrans-4-HydroxyprolineME2193665810C011571537-
UDP-galactoseUDP-galactoseME21933218068C000521973-
uracilUracilME2193501174C001061370.4-
ureaUreaME2193671176C000861223.9-
xanthineXanthineME2193461188C003851889.9-
xylitolXylitolME2193406912C003791677.6-
xylonateXylonic acidME2193416602431C054111722-


Analysis: LCMS POSITIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
1-arachidonoylglycerophosphocholineLPC 20:4/0:0ME219415-C052085554-
1-arachidoylglycerophosphocholineLPC 20:4/0:0ME219416--6100-
1-docosahexaenoylglycerophosphocholine-ME219417--5518-
1-docosapentaenoylglycerophosphocholine-ME219418--5584-
1-heptadecanoylglycerophosphocholine-ME219419--5750-
1-linoleoylglycerophosphocholineLPC 18:2ME21942011988421C041005574-
1-myristoylglycerophosphocholineLPC 14:0ME219421460604-5481-
1-oleoylglycerophosphocholineLPC 18:1/0:0ME21942216081932-5700-
1-palmitoleoylglycerophosphocholine-ME219423--5524-
1-palmitoylglycerophosphocholineLPC 16:0/0:0ME21942486554-5671-
1-stearoylglycerophosphocholineLPC 18:0/0:0ME219425497299-5844-
2-arachidonoylglycerophosphocholineLPC 20:4ME219426--5524-
2-arachidonoylglycerophosphoethanolamineLPE 20:4ME219427--5525-
2-docosahexaenoylglycerophosphocholineLPC 22:6ME219428--5507-
2-docosahexaenoylglycerophosphoethanolamineLPE 22:6ME219429--5512-
2-docosapentaenoylglycerophosphocholine-ME219430--5532-
2-docosapentaenoylglycerophosphoethanolamine-ME219431--5548-
2-linoleoylglycerophosphocholineLPC 18:2ME219432--5544-
2-methylbutyrylcarnitine (C5)CAR 4:0;2MeME2194716426901-2439-
2-myristoylglycerophosphocholineLPC 14:0ME219433--5450-
2-oleoylglycerophosphocholineLPC 18:1ME219434--5640-
2-palmitoleoylglycerophosphocholineLPC 16:1ME219435--5482-
2-palmitoylglycerophosphocholineLPC 0:0/16:0ME219436--5604-
2-stearoylglycerophosphocholineLPC 18:0ME21943710208382-5780-
3-dehydrocarnitine3-DehydrocarnitineME2193726991982C026361020-
3-ureidopropionateUreidopropionic acidME219370111C026421062-
5-aminovalerate5-Aminopentanoic acidME219464138C00431860-
5-methylthioadenosine (MTA)5'-MethylthioadenosineME219444439176C001702427-
acetylcarnitineCAR 2:0ME2193737045767C025711203-
adenosineAdenosineME21944760961C002121650-
adenosine 5'-monophosphate (AMP)AMPME21944815938965C000201210-
arginineArginineME2194656322C00062650-
betaineBetaineME219410247C00719721-
biopterinBiopterinME219460445040C063131555-
butyrylcarnitineCAR 4:0ME219388213144-2007-
carnitineCarnitineME21937410917C00318702-
C-glycosyltryptophanC-GlycosyltryptophanME219461--1912-
cholineCholineME219405170746C00114674-
choline phosphateCholine phosphateME219406135437C00588695-
citrullineCitrullineME219466833C00327715-
corticosteroneCorticosteroneME2194595753C021404856-
creatineCreatineME219379586C00300758-
cysteine-glutathione disulfideS-Glutathionyl-cysteineME2194004247235-821-
cytidineCytidineME2194526175C004751065-
cytidine-3'-monophosphate (3'-CMP)3'-CMPME219454256622C058221181-
cytidine 5'-diphosphocholineCDP-cholineME219407-C00307777-
cytidine-5'-diphosphoethanolamineCDP-EthanolamineME219408293C00570765-
cytidine 5'-monophosphate (5'-CMP)CMPME2194537058165C00055887-
deoxycarnitine3-DehydroxycarnitineME219375725C01181759-
dimethylarginine (SDMA + ADMA)DimethylarginineME219467123831C03626812-
ergothioneineErgothioneineME2193913032311C05570847-
gamma-glutamylglutamategamma-Glutamylglutamic acidME21939392865-1036-
gamma-glutamylglutaminegamma-GlutamylglutamineME219394150914-806-
gamma-glutamylleucinegamma-GlutamylleucineME219395151023-2744-
gamma-glutamylphenylalaninegamma-GlutamylphenylalanineME219396111299-2846-
gamma-glutamylthreoninegamma-GlutamylthreonineME219397--977-
gamma-glutamyltyrosinegamma-GlutamyltyrosineME21939894340-2073-
glutamineGlutamineME2193995961C00064684-
glutathione, oxidized (GSSG)Oxidized glutathioneME21940165359C001271535-
glutathione, reduced (GSH)GlutathioneME219402124886C000511274-
glycerophosphorylcholine (GPC)sn-Glycero-3-phosphocholineME219409657272C00670694-
glycylleucineGly-LeuME21938392843C021552236-
glycylprolineGly-ProME2193843013625-1115-
guanosineGuanosineME2194506802C003871676-
guanosine 5'- monophosphate (5'-GMP)GMPME219451761C001441300-
hemeHemeME219412-C000325057-
homocitrullineHomocitrullineME21946865072C02427832-
hydroxybutyrylcarnitineCAR 4:0;OHME219389--1475-
hydroxyisovaleroyl carnitineCAR 4:0;OH,MeME219472--1683-
inosine 5'-monophosphate (IMP)IMPME2194467140378C001301310-
Isobar: UDP-acetylglucosamine, UDP-acetylgalactosa...-ME219371--963-
isobutyrylcarnitineCAR 3:0;2MeME219473--1941-
isoleucineIsoleucineME219474791C004071614-
isovalerylcarnitineCAR 4:0;3MeME2194756426851-2533-
kynurenineKynurenineME219462846C003281902-
leucineLeucineME2194766106C001231674-
methionineMethionineME2193806137C000731252-
methionine sulfoxideMethionine sulfoxideME219381158980C02989729-
N1-methyladenosine1-MethyladenosineME2194495460178C024941356-
N-delta-acetylornithineN(5)-Acetyl-ornithineME219469193343-836.2-
nicotinamideNiacinamideME219438936C001531267-
nicotinamide adenine dinucleotide (NAD+)NAD+ME2194395893C000031370-
oleoylcarnitineCAR 18:1ME219376--5202-
ophthalmateOphthalmic acidME2194039817431-1457-
palmitoylcarnitineCAR 16:0ME219377461C029905179-
pantothenatePantothenic acidME2194416613C008642218-
phenylalaninePhenylalanineME2194426140C000792056-
pipecolatePipecolic acidME219414849C004081120-
pro-hydroxy-proPro-hydroxyProME2193853952518-960-
prolineProlineME219470145742C00148796-
prolylprolinePro-ProME219386263469-1500-
propionylcarnitineCAR 3:0ME219390107738C030171589-
prostaglandin I2PGI2ME219387-C013124999-
riboflavin (Vitamin B2)RiboflavinME219456493570C002553111-
S-methylglutathioneS-MethylglutathioneME2194043605667C113471610-
spermidineSpermidineME2194451102C00315533-
sphinganineSphinganineME2194573126C008365175-
sphingosineSphingosineME2194585353955C003195197-
stachydrineStachydrineME219392115244C10172860-
stearoylcarnitineCAR 18:0ME219378--5300-
succinylcarnitineCAR DC4:0ME219413--1401-
taurineTaurineME2193821123C00245687-
threonineThreonineME2194116288C00188713-
trigonelline (N'-methylnicotinate)TrigonellineME2194405570C01004757-
tryptophanTryptophanME2194636305C000782445-
tyrosineTyrosineME2194436057C000821516-
uridine monophosphate (5' or 3')UMPME219455--1079-
valineValineME2194776287C001831040-


Analysis: LCMS 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 acidME2195215312435-5558-
10-nonadecenoate (19:1n9)Nonadeca-10Z-enoic acidME2195225312513-5775-
12-HEPE12-HEPEME21949210041593-5236-
13-HODE + 9-HODEHODEME219510--5270-
15-methylpalmitate (isobar with 2-methylpalmitate)15-Methylpalmitic acidME219506--5698-
17-methylstearateXi-17-Methyloctadecanoic acidME2195073083779-5987-
1-arachidonoylglycerophosphoethanolamineLPE 20:4ME219537--5731-
1-arachidonoylglycerophosphoinositolLPI 20:4ME219538--5479-
1-linoleoylglycerol (1-monolinolein)MG 18:2ME2195555283469-6226-
1-linoleoylglycerophosphoethanolamineLPE 18:2ME219539--5725-
1-oleoylglycerophosphoethanolamineLPE 18:1ME2195409547071-5928-
1-oleoylglycerophosphoinositolLPI 18:1ME219541--5577-
1-palmitoylglycerophosphoethanolamineLPE 16:0ME2195429547069-5940-
1-palmitoylglycerophosphoinositolLPI 16:0ME219543--5573-
1-palmitoylplasmenylethanolamineLPE P-16:0 or LPE O-16:1ME219544--6153-
1-stearoylglycerophosphoethanolamineLPE 18:0/0:0ME2195459547068-6200-
1-stearoylglycerophosphoglycerolLPG 18:0ME219546--5826-
1-stearoylglycerophosphoinositolLPI 18:0/0:0ME219547--5800-
2-arachidonoylglycerophosphoinositolLPI 20:4ME219548--5456-
2-hydroxypalmitate2-Hydroxypalmitic acidME21951192836-5508-
2-hydroxystearate2-Hydroxystearic acidME21951269417C030455705-
2-linoleoylglycerol (2-monolinolein)MG 18:2ME2195565365676-5988-
2-linoleoylglycerophosphoethanolamineLPE 18:2ME219549--5650-
2-oleoylglycerophosphoethanolamineLPE 18:1ME219550--5848-
2-palmitoylglycerophosphoethanolamineLPE 16:0ME219551--5790-
3-(4-hydroxyphenyl)lactateHydroxyphenyllactic acidME2195649378C036721395-
3'-dephosphocoenzyme A3'-Dephospho-CoAME219560444485C008822010-
3-indoxyl sulfateIndoxyl sulfateME21958110258-2258-
5-methyltetrahydrofolate (5MeTHF)5-Methyl-THFME219513146C004401838-
5-oxoprolinePyroglutamic acidME2195167405C01879744-
6-keto prostaglandin F1alpha6-Keto-PGF1alphaME2194935280888C059614180-
acetyl CoAAcetyl-CoAME219561444493C000241900-
adenosine 2'-monophosphate (2'-AMP)Adenosine 2'-phosphateME219570-C009461497-
adenosine 3',5'-cyclic monophosphate (cAMP)3',5' cyclic AMPME219571274C005751979-
adenosine 3'-monophosphate (3'-AMP)3'-AMPME21957215938966C013671268-
adenosine 5'diphosphoriboseADP-riboseME2195574475880C00301964-
adenylosuccinateAdenylsuccinic acidME219573195C03794569-
adrenate (22:4n6)Adrenic acidME2195235282844C165275684-
anserineAnserineME219490112072C012621126-
arachidonate (20:4n6)Arachidonic acidME219524444899C002195525-
caprate (10:0)Capric acidME2195522969C015715092-
caproate (6:0)Caproic acidME2195538892C015852766-
catechol sulfateCatechol sulfateME2194793083879C000901928-
cholateCholic acidME219481-C006955148-
coenzyme ACoenzyme AME219562317C000101600-
dihomo-linoleate (20:2n6)11Z,14Z-Eicosadienoic acidME2195256439848C165255722-
dihomo-linolenate (20:3n3 or n6)Dihomo-gamma-linolenic acidME2194995312529C032425600-
docosadienoate (22:2n6)13Z,16Z-Docosadienoic acidME2195265282807C165336017-
docosahexaenoate (DHA; 22:6n3)LPC 22:6ME219500445580C064295518-
docosapentaenoate (n3 DPA; 22:5n3)DPAME219501-C165135574-
docosapentaenoate (n6 DPA; 22:5n6)Docosapentaenoic acid (22n-6)ME2195026441454C165135625-
eicosapentaenoate (EPA; 20:5n3)Eicosapentaenoic acidME219503446284C064285442-
eicosenoate (20:1n9 or 11)cis-Gondoic acidME219527--5955-
equol sulfate-ME219514--3625-
flavin adenine dinucleotide (FAD)FADME219579643975C000162413-
flavin mononucleotide (FMN)FMNME219580710C000612395-
guanosine 3'-monophosphate (3'-GMP)Guanosine 3'-monophosphateME2195743522-792.2-
guanosine 5'-diphospho-fucose-ME219575--797-
hexadecanedioateHexadecanedioic acidME21950810459-4650-
hippurateHippuric acidME219480464C015862136-
histidineHistidineME219520773C00135757-
hypoxanthineHypoxanthineME219567790C002621313-
inosineInosineME219568-C002941600-
Isobar: fructose 1,6-diphosphate, glucose 1,6-diph...-ME219519--572-
laurate (12:0)Lauric acidME2195543893C026795288-
linoleate (18:2n6)Linoleic acidME2195045280450C015955533-
linolenate [alpha or gamma; (18:3n3 or 6)]Octadecatrienoic acidME219505-C064275450-
maltopentaoseMaltopentaoseME2195153710145C062181100-
maltotetraoseMaltotetraoseME219559446495C02052965-
margarate (17:0)Margaric acidME21952810465-5733-
mead acid (20:3n9)ETrE(5Z,8Z,11Z)ME2195295312531-5642-
myristate (14:0)Myristic acidME21953011005C064245439-
myristoleate (14:1n5)Myristoleic acidME2195315281119C083225338-
N-acetylalanineN-AcetylalanineME21947888064C02847882-
N-acetylmethionineN-AcetylmethionineME219488448580C027121805-
N-acetylthreonineN-AcetylthreonineME2195184651717C01118846-
nonadecanoate (19:0)Nonadecylic acidME21953212591C165356073-
palmitate (16:0)Palmitic acidME219533985C002495619-
palmitoleate (16:1n7)Palmitoleic acidME219534445638C083625477-
palmitoyl ethanolamidePalmitoyl-EAME2194984671-6416-
p-cresol sulfatep-Cresol sulfateME2195654615422C014682896-
pentobarbitalPentobarbitalME2194914737C07423,D00499,D02253,C07422,D005004564-
phenol sulfatePhenyl hydrogen sulfateME21956674426C021802150-
phosphopantetheinePantetheine 4'-phosphateME219563115254C011341624-
prostaglandin A2PGA2ME2194945280880C059534875-
prostaglandin D2PGD2ME219495448457C006964657-
prostaglandin E1PGE1ME2194965280723C047414600-
prostaglandin E2PGE2ME2194975280360C005844562-
pseudouridinePseudouridineME219577-C020671104-
S-adenosylhomocysteine (SAH)S-AdenosylhomocysteineME219489-C000211821-
S-lactoylglutathioneS-LactoylglutathioneME2195171083C034511271-
stearate (18:0)Stearic acidME2195355281C015305886-
stearidonate (18:4n3)Stearidonic acidME2195365312508C163005381-
tauro(alpha + beta)muricholateTauromuricholic acidME219482--4743.7-
taurochenodeoxycholateTaurochenodeoxycholic acidME219483387316C054655218-
taurocholateTaurocholic acidME219484-C051225122-
taurodeoxycholateTaurodeoxycholic acidME2194852733768C054635243-
taurohyocholateTaurohyocholic acidME219486--5000-
tauroursodeoxycholateTauroursodeoxycholic acidME219487--5002.6-
tetradecanedioateTetradecanedioic acidME21950913185-3970-
UDP-glucuronateUDP-glucuronic acidME21955817473C00167594-
urateUric acidME219576-C00366769-
uridineUridineME2195786029C002991430-
xanthosineXanthosineME21956964959C017621075-


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