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Analysis: Reversed phase NEGATIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
2/3-Phospho-D-glycerate2-Phosphoglyceric acidME514999----
2-Hydroxyglutarate/Citramalate2-Hydroxyglutaric acidME515011----
2-Oxoglutarate2-Oxoglutaric acidME515007----
3D-(3-5/4)-Trihydroxycyclohexane-1-2-dione-ME515022----
3-Sulfocatechol3-SulfocatecholME515020----
5-6-DihydrothymineDihydrothymineME514993----
(5-L-Glutamyl)-L-glutaminegamma-GlutamylglutamineME515016----
(7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaeno...DPAME515042----
(8Z-11Z-14Z)-Icosatrienoic acidDihomo-gamma-linolenic acidME515041----
alpha-D-Ribose 1-phosphateRibose 1-phosphateME515012----
AscorbateVitamin CME515014----
BilirubinBilirubinME515043----
CitrateCitric acidME515006----
D-ArabitolArabitolME515005----
Decanoic acid (caprate)Capric acidME515028----
DehydroascorbateL-Dehydroascorbic acidME515015----
D-Fructose 1-6-bisphosphateFructose 1,6-bisphosphateME514997----
D-GlucoseGlucoseME514996----
D-Glyceraldehyde 3-phosphate/Glycerone phosphateGlyceraldehyde 3-phosphateME514998----
DiphosphatePyrophosphateME514995----
Docosahexaenoic acidDocosahexaenoic acidME515040----
Dodecanoic acidLauric acidME515029----
D-RiboseRiboseME515004----
Eicosapentaenoic acidEicosapentaenoic acidME515039----
Eicosatetraenoic acidEicosatetraenoic acidME515038----
Heptanoic acidHeptylic acidME515025----
Hexadecanoic acidPalmitic acidME515031----
Hexadecenoic acidHexadecenoic acidME515034----
HypoxanthineHypoxanthineME514990----
IDPIDPME514988----
IndolepyruvateIndolepyruvateME515021----
InosineInosineME514989----
LactateLactic acidME515001----
L-asparagineAsparagineME514981----
L-aspartateAspartic acidME514982----
L-cysteineCysteineME514983----
L-cystineCystineME514987----
L-glutamateGlutamic acidME514984----
L-glutamineGlutamineME514985----
LinoleateLinoleic acidME515036----
L-threonineThreonineME514986----
MalateMalic acidME515009----
MaltoseMaltoseME515002----
MannitolMannitolME515003----
N-AcetylneuraminateN-Acetylneuraminic acidME515017----
Nonanoic acid (pelargonate)Pelargonic acidME515027----
N-Succinyl-L-glutamate 5-semialdehyde-ME515018----
Octadecanoic acidStearic acidME515032----
Octadecatrienoic acidOctadecatrienoic acidME515037----
Octadecenoic acidOctadecenoic acidME515035----
Octanoic acid (caprylate)Caprylic acidME515026----
OxaloacetateOxaloacetic acidME515010----
PhosphatePhosphoric acidME514994----
PyruvatePyruvic acidME515000----
S-Glutathionyl-L-cysteineS-Glutathionyl-cysteineME515013----
Sphinganine 1-phosphateSphinganine 1-phosphateME515024----
Sphingosine 1-phosphateSphingosine 1-phosphateME515023----
SuccinateSuccinic acidME515008----
TaurineTaurineME515019----
Tetradecanoic acidMyristic acidME515030----
Tetradecenoic acidTetradecenoic acidME515033----
UrateUric acidME514992----
XanthineXanthineME514991----


Analysis: Reversed phase POSITIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
3',5'-Cyclic IMP3',5' cyclic IMPME515060----
4-Acetamidobutanoate4-Acetamidobutanoic acidME515077----
5-Hydroxyisourate5-Hydroxyisouric acidME515059----
5-OxoprolinePyroglutamic acidME515062----
AcetylcholineAcetylcholineME515095----
acyl-C10:1 (O-Decenoyl-L-carnitine)CAR 10:1ME515111----
acyl-C10 (O-Decanoyl-L-carnitine)CAR 10:0ME515110----
acyl-C12:1 (O-dodecenoyl-carnitine)CAR 12:1ME515113----
acyl-C12 (O-dodecanoyl-carnitine)CAR 12:0ME515112----
acyl-C14:1 (Tetradecenoyl Carnitine)CAR 14:1ME515115----
acyl-C14 (O-tetradecanoyl-L-carnitine)CAR 14:0ME515114----
acyl-C16:1 (Hexadecenoyl-carnitine)CAR 16:1ME515117----
acyl-C16 (L-Palmitoylcarnitine)CAR 16:0ME515116----
acyl-C18:1 (O-octadecenoyl-L-carnitine)CAR 18:1ME515119----
acyl-C18:2 (Linoleoyl-CoA)Linoleoyl-CoAME515120----
acyl-C18 (Octadecanoyl-L-carnitine)CAR 18:0ME515118----
acyl-C20:4CAR 20:4ME515121----
acyl-C2 (acetyl-carnitine)CAR 2:0ME515098----
acyl-C3 (propionyl-carnitine)CAR 3:0ME515099----
acyl-C4 (butanoyl-l-carnitine)CAR 4:0ME515100----
acyl-C4-DCCAR DC4:0ME515102----
acyl-C4-OH (Hydroxybutyrylcarnitine)CAR 4:0;OHME515101----
acyl-C5:1 (Tiglylcarnitine)CAR 5:1ME515104----
acyl-C5 (isovalerylcarnitine)CAR 4:0;3MeME515103----
acyl-C5-OHCAR 5:0;OHME515105----
acyl-C6-DCCAR DC6:0ME515107----
acyl-C6 (hexanoyl-l-carnitine)CAR 6:0ME515106----
acyl-C8:1 (octenoyl-l-carnitine)CAR 8:1ME515109----
acyl-C8 (L-octanoylcarnitineCAR 8:0ME515108----
AllantoateAllantoic acidME515058----
Anthranilate2-Aminobenzoic acidME515087----
BiliverdinBiliverdinME515122----
CholineCholineME515096----
CreatineCreatineME515075----
CreatinineCreatinineME515076----
Cys-GlyCys-GlyME515063----
DimethylglycineDimethylglycineME515069----
DopamineDopamineME515091----
EctoineEctoineME515093----
gamma-Glutamyl-gamma-aminobutyrate4-(Glutamylamino) butanoateME515066----
gamma-Glutamyl-Se-methylselenocysteinegamma-Glutamyl-Se-methylselenocysteineME515064----
gamma-L-Glutamyl-D-alaninegamma-L-Glutamyl-D-alanineME515065----
g-Oxalo-crotonate4-Oxalocrotonic acidME515089----
GuanidinoacetateGuanidoacetic acidME515079----
IndoleIndoleME515082----
Indole-3-acetaldehydeIndoleacetaldehydeME515083----
Indole-3-acetateIndoleacetic acidME515084----
IndoxylIndoxylME515085----
kynurenineKynurenineME515086----
L-AdrenalineEpinephrineME515090----
L-alanineAlanineME515044----
L-arginineArginineME515045----
L-CarnitineCarnitineME515097----
L-CitrullineCitrullineME515072----
L-gamma-Glutamyl-L-hypoglycin-ME515067----
L-histidineHistidineME515046----
L-HomocysteineHomocysteineME515068----
L-leucine/isoleucineLeucine/IsoleucineME515047----
L-lysineLysineME515048----
L-methionineMethionineME515049----
L-phenylalaninePhenylalanineME515050----
L-prolineProlineME515051----
L-serineSerineME515052----
L-tryptophanTryptophanME515053----
L-tyrosineTyrosineME515054----
L-valineValineME515055----
N-AcetylornithineN-AcetylornithineME515078----
Nicotinate ribonucleotideNicotinic acid mononucleotideME515061----
OrnithineOrnithineME515071----
PantothenatePantothenic acidME515081----
PhosphoserinePhosphoserineME515070----
Picolinic acidPicolinic acidME515088----
SerotoninSerotoninME515092----
SpermidineSpermidineME515073----
SpermineSpermineME515074----
SphingosineSphingosineME515094----
ThymidineThymidineME515056----
trans-4-Hydroxy-L-prolinetrans-4-HydroxyprolineME515080----
UracilUracilME515057----


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