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Analysis: ESI 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-methylimidazoleacetateMethylimidazoleacetic acidME70216775810C05828--
1-oleoylglycerophosphocholine (18:1)LPC 18:1ME70216816081932---
1-palmitoylglycerophosphocholine (16:0)LPC 16:0ME702169460602C04230--
1-stearoylglycerophosphocholine (18:0)LPC 18:0ME702170497299---
2-arachidonoylglycerophosphocholine*LPC 20:4ME702171----
2-docosahexaenoylglycerophosphocholine*LPC 22:6ME702172----
2-methylbutyrylcarnitine (C5)CAR 4:0;2MeME7021736426901---
2-oleoylglycerophosphocholine*LPC 18:1ME702174----
2-palmitoylglycerophosphocholine*LPC 0:0/16:0ME702175460602C04230--
3-dehydrocarnitine*3-DehydrocarnitineME7021766991982C02636--
4-guanidinobutanoate4-Guanidinobutanoic acidME702177500C01035--
5-aminovalerate5-Aminopentanoic acidME702178138C00431--
5-hydroxyindoleacetate5-Hydroxyindoleacetic acidME7021791826C05635--
5-methylthioadenosine (MTA)5'-MethylthioadenosineME702180439176C00170--
acetylcarnitineCAR 2:0ME7021811C02571--
acetylcholineAcetylcholineME702182187C01996--
adenosineAdenosineME70218360961C00212--
adenosine 5'-monophosphate (AMP)AMPME7021846083C00020--
arginineArginineME7021856322C00062--
beta-hydroxyisovaleroylcarnitineCAR 4:0;OH,MeME702186----
betaineBetaineME702187247C00719--
butyrylcarnitineCAR 4:0ME702188213144C02862--
carnitineCarnitineME702190288C00318--
C-glycosyltryptophan*C-GlycosyltryptophanME702189----
cholineCholineME702191305C00114--
choline phosphateCholine phosphateME702192135437C00588--
citrullineCitrullineME7021939750C00327--
creatineCreatineME702194586C00300--
creatinineCreatinineME702195588C00791--
cysteine-glutathione disulfideS-Glutathionyl-cysteineME7021963080690---
cytidineCytidineME7021976175C00475--
cytidine-5'-diphosphoethanolamineCDP-EthanolamineME702199123727C00570--
cytidine 5'-monophosphate (5'-CMP)CMPME7021986131C00055--
ergothioneineErgothioneineME7022003032311C05570--
gamma-glutamylglutamategamma-Glutamylglutamic acidME70220192865C05282--
gamma-glutamylglutaminegamma-GlutamylglutamineME702202150914C05283--
gamma-glutamylleucinegamma-GlutamylleucineME702203151023---
glutamateGlutamic acidME70220433032C00025--
glutamate, gamma-methyl esterGlutamic acid, gamma-methyl esterME70220568662---
glutamineGlutamineME7022065961C00064--
glutarylcarnitine (C5)CAR 5:0ME70220771464488---
glutathione, oxidized (GSSG)Oxidized glutathioneME70220865359C00127--
glutathione, reduced (GSH)GlutathioneME702209124886C00051--
glycerophosphorylcholine (GPC)sn-Glycero-3-phosphocholineME702210657272C00670--
glycylleucineGly-LeuME70221192843C02155--
guanosineGuanosineME7022126802C00387--
guanosine 5'- monophosphate (5'-GMP)GMPME7022136804C00144--
homostachydrine*(S)-HomostachydrineME702214441447C08283--
hydroxybutyrylcarnitine*CAR 4:0;OHME70221553481617---
isobutyrylcarnitineCAR 3:0;2MeME702216213144C02862--
isoleucineIsoleucineME7022176306C00407--
isovalerylcarnitineCAR 4:0;3MeME7022186426851---
leucineLeucineME7022196106C00123--
lysineLysineME7022205962C00047--
methionineMethionineME7022216137C00073--
methyl-beta-glucopyranoside-ME7022222108---
N1-methyladenosine1-MethyladenosineME70222927476C02494--
N-acetylaspartate (NAA)N-Acetylaspartic acidME70222465065C01042--
N-acetyl-aspartyl-glutamate (NAAG)N-Acetyl-Asp-GluME7022235255C12270--
N-acetylglutamateN-Acetylglutamic acidME70222570914C00624--
N-acetylglutamineN-AcetylglutamineME70222625561C02716--
N-acetylneuraminateN-Acetylneuraminic acidME702227439197C00270--
N-delta-acetylornithine*N(5)-Acetyl-ornithineME7022289920500---
nicotinamideNiacinamideME702230936C00153--
nicotinamide adenine dinucleotide (NAD+)NAD+ME70223110897651C00003--
ophthalmateOphthalmic acidME7022327018721---
pantothenatePantothenic acidME702233988C00864--
phenylalaninePhenylalanineME7022346140C00079--
pipecolatePipecolic acidME702235849C00408--
prolineProlineME702236145742C00148--
propionylcarnitineCAR 3:0ME702237188824C03017--
pyridoxalPyridoxalME7022381050C00250--
pyroglutamine*PyroglutamineME702239134508---
riboflavin (Vitamin B2)RiboflavinME702240493570C00255--
spermidineSpermidineME7022411102C00315--
stachydrineStachydrineME7022427016563C10172--
threonineThreonineME7022436288C00188--
tryptophanTryptophanME7022446305C00078--
tyrosineTyrosineME7022456057C00082--
valineValineME7022466287C00183--
xanthineXanthineME7022471188C00385--


Analysis: ESI 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 acidME7022665312435---
10-nonadecenoate (19:1n9)Nonadeca-10Z-enoic acidME7022675312513---
15-HETE15-HETEME7022685280724C04742--
1-arachidonoylglycerophosphocholine (20:4n6)*LPC 20:4ME702248-C05208--
1-arachidonoylglycerophosphoethanolamine*LPE 20:4ME70224942607465---
1-arachidonoylglycerophosphoinositol*LPI 20:4ME702250----
1-docosahexaenoylglycerol (1-monodocosahexaenoin)MG 22:6ME702251----
1-docosahexaenoylglycerophosphoethanolamine*LPE 22:6ME702252----
1-oleoylglycerophosphoethanolamineLPE 18:1ME7022539547071---
1-oleoylglycerophosphoglycerol*LPG 18:1ME702254----
1-oleoylglycerophosphoinositol*LPI 18:1ME702255----
1-oleoylglycerophosphoserineLPS 18:1/0:0ME7022569547099---
1-oleoylplasmenylethanolamine*LPE P-18:1 or LPE O-18:2ME702257----
1-palmitoylglycerophosphoethanolamineLPE 16:0ME7022589547069---
1-palmitoylglycerophosphoglycerol*LPG 16:0ME7022593300276---
1-palmitoylglycerophosphoinositol*LPI 16:0ME702260----
1-palmitoylplasmenylethanolamine*LPE P-16:0 or LPE O-16:1ME70226142607469---
1-stearoylglycerophosphoethanolamineLPE 18:0/0:0ME7022629547068---
1-stearoylglycerophosphoinositolLPI 18:0/0:0ME702263----
1-stearoylglycerophosphoserine*LPS 18:0ME7022649547101---
1-stearoylplasmenylethanolamine*LPE P-18:0 or LPE O-18:1ME702265----
2-arachidonoylglycerophosphoethanolamine*LPE 20:4ME702269----
2-arachidonoylglycerophosphoinositol*LPI 20:4ME702270----
2-docosahexaenoylglycerophosphoethanolamine*LPE 22:6ME702271----
2-hydroxypalmitate2-Hydroxypalmitic acidME70227292836---
2-hydroxystearate2-Hydroxystearic acidME70227369417C03045--
2-oleoylglycerophosphoethanolamine*LPE 18:1ME702274----
2-oleoylglycerophosphoglycerol*-ME702275----
2-oleoylglycerophosphoserine*-ME702276----
2-palmitoylglycerophosphoethanolamine*LPE 16:0ME702277----
2-stearoylglycerophosphoinositol*LPI 18:0ME702278----
3-(4-hydroxyphenyl)lactateHydroxyphenyllactic acidME7022809378C03672--
3'-dephosphocoenzyme A3'-Dephospho-CoAME702279444485C00882--
3-indoxyl sulfateIndoxyl sulfateME70228110258---
5-HETE5-HETEME7022825280733C04805--
5-oxoprolinePyroglutamic acidME702283499C01879--
acetyl CoAAcetyl-CoAME702284444493C00024--
adenosine 5'diphosphoriboseADP-riboseME702285192C00301--
adenylosuccinateAdenylsuccinic acidME702286195C03794--
adrenate (22:4n6)Adrenic acidME7022875497181C16527--
anserineAnserineME702288112072C01262--
arachidonate (20:4n6)Arachidonic acidME702289444899C00219--
beta-muricholatebeta-Muricholic acidME7022905283853C17726--
carnosineCarnosineME702291439224C00386--
coenzyme ACoenzyme AME702292317C00010--
dihomo-linoleate (20:2n6)11Z,14Z-Eicosadienoic acidME7022936439848C16525--
dihomo-linolenate (20:3n3 or n6)Dihomo-gamma-linolenic acidME7022945280581C03242--
dihydroxyacetone phosphate (DHAP)Dihydroxyacetone phosphateME702295668C00111--
docosahexaenoate (DHA; 22:6n3)LPC 22:6ME702296445580C06429--
docosapentaenoate (n3 DPA; 22:5n3)DPAME7022975497182C16513--
docosapentaenoate (n6 DPA; 22:5n6)Docosapentaenoic acid (22n-6)ME7022985497182C16513--
eicosapentaenoate (EPA; 20:5n3)Eicosapentaenoic acidME702299446284C06428--
eicosenoate (20:1n9 or 11)cis-Gondoic acidME7023005282768C16526--
flavin adenine dinucleotide (FAD)FADME702301643975C00016--
guanosine 5'-diphospho-fucose-ME702302----
histidineHistidineME7023036274C00135--
homocarnosineHomocarnosineME70230410243361C00884--
hypoxanthineHypoxanthineME702305790C00262--
inosineInosineME7023066021C00294--
Isobar: fructose 1,6-diphosphate, glucose 1,6-diph...-ME702307----
linoleate (18:2n6)Linoleic acidME7023085280450C01595--
linolenate [alpha or gamma; (18:3n3 or 6)]Octadecatrienoic acidME7023095280934C06427--
margarate (17:0)Margaric acidME70231010465---
mead acid (20:3n9)ETrE(5Z,8Z,11Z)ME7023115312531---
myo-inositol hexakisphosphateMyo-inositol hexakisphosphateME702312890C01204--
N-acetylmethionineN-AcetylmethionineME702313448580C02712--
N-oleoyltaurineN-Oleoyl taurineME7023146437033---
N-palmitoyltaurineN-Palmitoyl taurineME70231514504290---
N-stearoyltaurineN-Stearoyl taurineME702316168274---
oleic ethanolamideOleoyl-EAME7023175283454---
palmitate (16:0)Palmitic acidME702318985C00249--
palmitoleate (16:1n7)Palmitoleic acidME702319445638C08362--
palmitoyl ethanolamidePalmitoyl-EAME7023204671C16512--
phenol sulfatePhenyl hydrogen sulfateME70232174426C02180--
phosphoethanolaminePhosphoethanolamineME7023221015C00346--
prostaglandin D2PGD2ME702323448457C00696--
prostaglandin E2PGE2ME7023245280360C00584--
pseudouridinePseudouridineME70232515047C02067--
S-adenosylhomocysteine (SAH)S-AdenosylhomocysteineME702326439155C00021--
stearate (18:0)Stearic acidME7023275281C01530--
succinateSuccinic acidME7023281110C00042--
sucroseSucroseME7023295988C00089--
tauro(alpha + beta)muricholateTauromuricholic acidME702330168408---
taurocholateTaurocholic acidME7023316675C05122--
uridineUridineME7023326029C00299--


Analysis: ESI 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-dipalmitoylglycerolDG 16:0_16:0ME70233399931---
1,5-anhydroglucitol (1,5-AG)1,5-AnhydrosorbitolME70233464960C07326--
1-palmitoylglycerol (1-monopalmitin)MG 16:0/0:0/0:0ME7023353084463---
24(S)-hydroxycholesterol24S-HydroxycholesterolME702339121948C13550--
2-aminoadipatealpha-Aminoadipic acidME702336469C00956--
2-hydroxyglutarate2-Hydroxyglutaric acidME70233743C02630--
2-pyrrolidinone2-PyrrolidinoneME70233812025C11118--
3-phosphoglycerate3-Phosphoglyceric acidME702340724C00597--
3-phosphoserinePhosphoserineME70234168841C01005--
4-acetamidobutanoate4-Acetamidobutanoic acidME70234218189C02946--
5,6-dihydrouracilDihydrouracilME702343649C00429--
7-alpha-hydroxycholesterol7alpha-Hydroxy-cholesterolME702344107722C03594--
7-beta-hydroxycholesterol7beta-HydroxycholesterolME702345473141---
adenineAdenineME702346190C00147--
alanineAlanineME7023475950C00041--
allo-threonineAllothreonineME70234899289C05519--
alpha-ketoglutarate2-Oxoglutaric acidME70234951C00026--
arabinoseArabinoseME70235066308C00216--
ascorbate (Vitamin C)Vitamin CME70235154670067C00072--
aspartateAspartic acidME7023525960C00049--
benzoateBenzoic acidME702353243C00180--
beta-alaninebeta-AlanineME702354239C00099--
chiro-inositol1D-chiro-InositolME702355----
cholesterolCholesterolME7023565997C00187--
cis-vaccenate (18:1n7)cis-Vaccenic acidME7023575282761C08367--
citrateCitric acidME702358311C00158--
cystathionineCystathionineME702359439258C02291--
cysteineCysteineME702360594C00097--
cysteinylglycineCys-GlyME702361439498C01419--
dehydroascorbateL-Dehydroascorbic acidME702362210328C05422--
desmosterolDesmosterolME702363439577C01802--
dopamineDopamineME702364681C03758--
erythritolErythritolME702365222285C00503--
erythronate*Erythronic acidME7023662781043---
ethanolamineEthanolamineME702367700C00189--
fructoseFructoseME7023685984C00095--
fumarateFumaric acidME702369444972C00122--
galactitol (dulcitol)GalactitolME70237011850C01697--
gamma-aminobutyrate (GABA)gamma-Aminobutyric acidME702371119C00334--
glucoseGlucoseME7023725793C00031--
glucose-6-phosphate (G6P)Glucose 6-phosphateME7023735958C00668--
glycerolGlycerolME702374753C00116--
glycerol 2-phosphatesn-Glycero-2-phosphateME7023752526C02979--
glycerol 3-phosphate (G3P)sn-Glycero-3-phosphateME702376439162C00093--
glycerophosphoethanolaminesn-Glycero-3-phosphoethanolamineME702377123874C01233--
glycineGlycineME702378750C00037--
homoserineHomoserineME70237912647C00263--
inositol 1-phosphate (I1P)Inositol 3-phosphateME702380440194C04006--
inositol 4-phosphateInositol 4-phosphateME702381440043C03546--
Isobar: pentulose 5-phosphatesRibulose 5-phosphateME702382-C00199--
lactateLactic acidME702383107689C00186--
lathosterolLathosterolME70238465728C01189--
malateMalic acidME702385222656C00149--
mannitolMannitolME7023866251C00392--
myo-inositolMyo-inositolME702387892C00137--
oleate (18:1n9)Oleic acidME702388445639C00712--
ornithineOrnithineME7023896262C00077--
palmitoyl sphingomyelinSM 18:1;O2/16:0ME7023909939941---
phosphatePhosphoric acidME7023911004C00009--
putrescinePutrescineME7023921045C00134--
pyrophosphate (PPi)PyrophosphateME702393644102C00013--
riboseRiboseME7023945779C00121--
ribose 5-phosphateRibose 5-phosphateME702395447634C00117--
sarcosine (N-Methylglycine)SarcosineME7023961088C00213--
scyllo-inositolMyo-inositolME702397892C06153--
serineSerineME7023985951C00065--
sorbitolSorbitolME702399453C00794--
stearamideStearamideME70240031292C13846--
stearoyl sphingomyelinSM 18:1;O2/18:0ME7024016453725C00550--
taurineTaurineME7024021123C00245--
trans-4-hydroxyprolinetrans-4-HydroxyprolineME70240311137200C01157--
UDP-galactoseUDP-galactoseME7024046857410C00052--
uracilUracilME7024051174C00106--
ureaUreaME7024061176C00086--


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