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Analysis: CE POSITIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
Pyruvic acidPyruvic acidME620930----
Isobutyric acid / Butyric acid-ME620931----
Lactic acidLactic acidME620932----
Isovaleric acid / Valeric acid-ME620933----
3-Hydroxybutyric acid3-Hydroxybutyric acidME620934----
Glyceric acidGlyceric acidME620935----
Fumaric acidFumaric acidME620936----
2-Oxoisovaleric acidKetoisovaleric acidME620937----
Hexanoic acidCaproic acidME620938----
N-AcetylglycineN-AcetylglycineME620939----
Succinic acidSuccinic acidME620940----
2-Hydroxyvaleric acid2-Hydroxyvaleric acidME620941----
Isethionic acid2-HydroxyethanesulfonateME620942----
5-OxoprolinePyroglutamic acidME620943----
Citraconic acidCitraconic acidME620944----
4-Methyl-2-oxovaleric acid / 3-Methyl-2-oxovaleric...-ME620945----
Heptanoic acidHeptylic acidME620946----
N-Acetyl-β-alanineN-AcetylbetaalanineME620947----
Glutaric acidGlutaric acidME620948----
Malic acidMalic acidME620949----
Threonic acidThreonic acidME620950----
Ethanolamine phosphatePhosphoethanolamineME620951----
Octanoic acidCaprylic acidME620952----
4-Acetamidobutanoic acid4-Acetamidobutanoic acidME620953----
2-Oxoglutaric acid2-Oxoglutaric acidME620954----
2-Hydroxyglutaric acid2-Hydroxyglutaric acidME620955----
Tartaric acidTartaric acidME620956----
Cysteinesulfinic acid3-Sulfino-alanineME620957----
Dihydroorotic acidDihydroorotic acidME620958----
Pelargonic acidPelargonic acidME620959----
3-Hydroxy-3-methylglutaric acid3-Hydroxymethylglutaric acidME620960----
Terephthalic acidTerephthalic acidME620961----
Phthalic acidPhthalic acidME620962----
Phosphoenolpyruvic acidPhosphoenolpyruvic acidME620963----
Uric acidUric acidME620964----
Cysteic acidCysteic acidME620965----
Dihydroxyacetone phosphateDihydroxyacetone phosphateME620966----
Glyceraldehyde 3-phosphateGlyceraldehyde 3-phosphateME620967----
Glycerol 2-phosphatesn-Glycero-2-phosphateME620968----
Glycerol 3-phosphatesn-Glycero-3-phosphateME620969----
Decanoic acidCapric acidME620970----
Isovalerylalanine / N-Acetylleucine-ME620971----
cis-Aconitic acidcis-Aconitic acidME620972----
N-AcetylasparagineN-AcetylasparagineME620973----
N-Acetylaspartic acidN-Acetylaspartic acidME620974----
N-Carbamoylaspartic acidN-Carbamoylaspartic acidME620975----
Hippuric acidHippuric acidME620976----
O-PhosphoserineDL-O-PhosphoserineME620977----
2-Phosphoglyceric acid2-Phosphoglyceric acidME620978----
3-Phosphoglyceric acid3-Phosphoglyceric acidME620979----
Undecanoic acidUndecylic acidME620980----
N-AcetylglutamineN-AcetylglutamineME620981----
Azelaic acidAzelaic acidME620982----
10-Hydroxydecanoic acid10-Hydroxydecanoic acidME620983----
N-Acetylglutamic acidN-Acetylglutamic acidME620984----
Citric acidCitric acidME620985----
Isocitric acidIsocitric acidME620986----
Quinic acidQuinic acidME620987----
Glucuronic acid/ Galacturonic acid-ME620988----
Gluconic acidGluconic acidME620989----
Lauric acidLauric acidME620990----
N2-Acetylaminoadipic acidN-Acetyl-2-aminoadipic acidME620991----
Glucaric acidGlucaric acidME620992----
PhosphocreatinePhosphocreatineME620993----
O-Succinylhomoserineo-SuccinylhomoserineME620994----
Pantothenic acidPantothenic acidME620995----
Myristoleic acidMyristoleic acidME620996----
Xylulose 5-phosphateXylulose 5-phosphateME620997----
Ribose 5-phosphateRibose 5-phosphateME620998----
Ribulose 5-phosphateRibulose 5-phosphateME620999----
2-Deoxyglucose 6-phosphate2-Deoxy-D-glucose 6-phosphateME621000----
Ascorbate 2-phosphate-ME621001----
myo-Inositol 1-phosphate / myo-Inositol 3-phosphat...-ME621002----
Glucose 6-phosphateGlucose 6-phosphateME621003----
Fructose 6-phosphateFructose 6-phosphateME621004----
Glucose 1-phosphateGlucose 1-phosphateME621005----
myo-Inositol 2-phosphatemyo-Inositol 2-phosphateME621006----
SulfotyrosineSulfotyrosineME621007----
2,3-Diphosphoglyceric acid2,3-Diphosphoglyceric acidME621008----
6-Phosphogluconic acid6-Phosphogluconic acidME621009----
RheinRheinME621010----
Sedoheptulose 7-phosphateSedoheptulose 7-phosphateME621011----
N-Acetylglucosamine 1-phosphateN-Acetylglucosamine 1-phosphateME621012----
N-Acetylglucosamine 6-phosphateN-Acetyl-glucosamine 6-phosphateME621013----
cCMP / 2',3'-cCMP-ME621014----
dUMPdUMPME621015----
N-Acetylneuraminic acidN-Acetylneuraminic acidME621016----
Ribulose 1,5-diphosphateRibulose 1,5-bisphosphateME621017----
dTMPdTMPME621018----
3'-CMP / 2'-CMP-ME621019----
CMPCMPME621020----
UMPUMPME621021----
N-Glycolylneuraminic acidN-Glycolylneuraminic acidME621022----
cAMP3',5' cyclic AMPME621023----
Phytic acid_divalentMyo-inositol hexakisphosphateME621024----
dAMPdAMPME621025----
5-Aminoimidazole-4-carboxamide ribotideAICARME621026----
Fructose 1,6-diphosphateFructose 1,6-bisphosphateME621027----
AMPAMPME621028----
IMPIMPME621029----
GMPGMPME621030----
XMPXMPME621031----
NADPH_divalentNADPHME621032----
CoA_divalentCoenzyme AME621033----
dCDPdCDPME621034----
PRPPPhosphoribosyl pyrophosphateME621035----
FAD_divalentFADME621036----
dTDPdTDPME621037----
CDPCDPME621038----
UDPUDPME621039----
dADPdADPME621040----
P1, P4-Di(adenosine-5') tetraphosphate_divalent-ME621041----
Thiamine diphosphateThiamine diphosphateME621042----
3-Methylcrotonyl CoA_divalent3-Methylbut-2-enoyl-CoAME621043----
Malonyl CoA_divalentMalonyl-CoAME621044----
Adenosine 5'-phosphosulfateAdenosine phosphosulfateME621045----
ADPADPME621046----
3',5'-ADPAdenosine 3',5'-diphosphateME621047----
Succinyl CoA_divalent / Methylmalonyl CoA_divalentSuccinyl-CoAME621048----
GDPGDPME621049----
HMG CoA_divalent3-Hydroxy-3-methylglutaryl-CoAME621050----
FMNFMNME621051----
Adenylosuccinic acidAdenylsuccinic acidME621052----
dCTPdCTPME621053----
dTTPdTTPME621054----
CTPCTPME621055----
UTPUTPME621056----
CDP-cholineCDP-cholineME621057----
dATPdATPME621058----
ATPATPME621059----
GTPGTPME621060----
ADP-riboseADP-riboseME621061----
dTDP-glucosedTDP-glucoseME621062----
UDP-glucose / UDP-galactose-ME621063----
UDP-glucuronic acidUDP-glucuronic acidME621064----
ADP-glucose / GDP-fucose-ME621065----
GDP-glucose/GDP-mannose/GDP-galactose-ME621066----
UDP-N-acetylgalactosamine / UDP-N-acetylglucosamin...-ME621067----
CMP-N-acetylneuraminateCMP-N-acetylneuraminic acidME621068----
NAD+NADME621069----
Deamido-NAD+Nicotinic acid adenine dinucleotideME621070----
NADHNADHME621071----
3'-Dephospho CoA3'-Dephospho-CoAME621072----
NADP+NADPME621073----


Analysis: CE NEGATIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
UreaUreaME621074----
EthanolamineEthanolamineME621075----
AminoacetoneAminoacetoneME621076----
GlyGlycineME621077----
Trimethylamine N-oxideTrimethylamine N-oxideME621078----
PutrescinePutrescineME621079----
β-Alabeta-AlanineME621080----
AlaAlanineME621081----
GlycerolGlycerolME621082----
1-Aminocyclopropane-1-carboxylic acid / Homoserine...-ME621083----
3-Aminoisobutyric acid3-Aminoisobutanoic acidME621084----
2-Aminoisobutyric acid / 2-Aminobutyric acid-ME621085----
GABAgamma-Aminobutyric acidME621086----
CholineCholineME621087----
SerSerineME621088----
DiethanolamineDiethanolamineME621089----
HypotaurineHypotaurineME621090----
1-Pyrroline 5-carboxylic acid1-Pyrroline-5-carboxylic acidME621091----
CreatinineCreatinineME621092----
ProProlineME621093----
5-Aminovaleric acid5-Aminopentanoic acidME621094----
BetaineBetaineME621095----
ValValineME621096----
ThrThreonineME621097----
HomoserineHomoserineME621098----
CysCysteineME621099----
NicotinamideNiacinamideME621100----
TaurineTaurineME621101----
Imidazole-4-acetic acidImidazoleacetic acidME621102----
1-Aminocyclopentanecarboxylic acid1-Azaniumylcyclopentane-1-carboxylateME621103----
Pipecolic acidPipecolic acidME621104----
trans-Glutaconic acidGlutaconic acidME621105----
N-AcetylputrescineN-AcetylputrescineME621106----
HydroxyprolineHydroxyprolineME621107----
cis-4-Hydroxyprolinecis-4-HydroxyprolineME621108----
CreatineCreatineME621109----
IleIsoleucineME621110----
LeuLeucineME621111----
AsnAsparagineME621112----
Gly-GlyGly-GlyME621113----
OrnithineOrnithineME621114----
Thiaproline-ME621115----
AspAspartic acidME621116----
AdenineAdenineME621117----
1-Methylnicotinamide1-Methyl nicotinamideME621118----
Urocanic acidUrocanic acidME621119----
1-Methyl-4-imidazoleacetic acidMethylimidazoleacetic acidME621120----
1H-Imidazole-4-propionic acid-ME621121----
γ-Butyrobetaine3-DehydroxycarnitineME621122----
SpermidineSpermidineME621123----
LysLysineME621124----
N-AcetylserineN-AcetylserineME621125----
GlnGlutamineME621126----
GluGlutamic acidME621127----
MetMethionineME621128----
Octopamine / Dopamine-ME621129----
HisHistidineME621130----
O-Acetylhomoserine / 2-Aminoadipic acid-ME621131----
CarnitineCarnitineME621132----
5-Hydroxylysine5-HydroxylysineME621133----
Methionine sulfoxideMethionine sulfoxideME621134----
PhePhenylalanineME621135----
PyridoxalPyridoxalME621136----
PyridoxinePyridoxineME621137----
1-Methylhistidine / 3-Methylhistidine-ME621138----
N5-EthylglutamineN(5)-Ethyl-glutamineME621139----
ArgArginineME621140----
Diethylaminomalonic acidDiethyl aminomalonateME621141----
CitrullineCitrullineME621142----
Cys-GlyCys-GlyME621143----
GluconolactoneGluconolactoneME621144----
Galactosamine / Glucosamine-ME621145----
N-MethylnorsalsolinolN-Methyl-norsalsolinolME621146----
TyrTyrosineME621147----
PhosphorylcholineCholine phosphateME621148----
N8-AcetylspermidineN8-AcetylspermidineME621149----
Gly-LeuGly-LeuME621150----
N-AcetyllysineN(2)-AcetyllysineME621151----
N6-AcetyllysineN6-AcetyllysineME621152----
HomocitrullineHomocitrullineME621153----
Gly-AspGly-AspME621154----
Tyrosine methyl esterMethyl tyrosinateME621155----
DOPADOPAME621156----
SDMASymmetric dimethylarginineME621157----
ADMADimethylarginineME621158----
SpermineSpermineME621159----
O-AcetylcarnitineCAR 2:0ME621160----
TrpTryptophanME621161----
CarboxymethyllysineN(6)-Carboxymethyl-lysineME621162----
KynurenineKynurenineME621163----
β-Ala-LysAla-LysME621164----
N-Acetylgalactosamine/N-Acetylmannosamine/N-Acetyl...-ME621165----
CystathionineCystathionineME621166----
CarnosineCarnosineME621167----
2'-DeoxycytidineDeoxycytidineME621168----
ButyrylcarnitineCAR 4:0ME621169----
Thr-AspThr-AspME621170----
Ser-GluSer-GluME621171----
7,8-Dihydrobiopterin7,8-DihydrobiopterinME621172----
Ribavirin-ME621173----
IsovalerylcarnitineCAR 4:0;3MeME621174----
γ-Glu-Cysgamma-GlutamylcysteineME621175----
Glycerophosphocholinesn-Glycero-3-phosphocholineME621176----
ThiamineThiamineME621177----
AdenosineAdenosineME621178----
InosineInosineME621179----
SaccharopineSaccharopineME621180----
1-Methyladenosine1-MethyladenosineME621181----
GuanosineGuanosineME621182----
His-GluHis-GluME621183----
Ophthalmic acidOphthalmic acidME621184----
Argininosuccinic acidArgininosuccinic acidME621185----
5'-Deoxy-5'-methylthioadenosine5'-MethylthioadenosineME621186----
Arg-GluArg-GluME621187----
Glutathione (GSSG)_divalentOxidized glutathioneME621188----
Glutathione (GSH)GlutathioneME621189----
S-MethylglutathioneS-MethylglutathioneME621190----
S-NitrosoglutathioneS-NitrosoglutathioneME621191----
Thiamine phosphateTMPME621192----
Gibberellic acidGibberellin A3ME621193----
S-LactoylglutathioneS-LactoylglutathioneME621194----
S-AdenosylhomocysteineS-AdenosylhomocysteineME621195----
S-AdenosylmethionineS-AdenosylmethionineME621196----
Cysteine glutathione disulfideS-Glutathionyl-cysteineME621197----
Folic acidFolic acidME621198----


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