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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
1-4-beta-D-Xylan-ME586701-C02352--
2',3'-Cyclic CMP2',3' cyclic CMPME586666-C02354--
2/3-Phospho-D-glycerate2-Phosphoglyceric acidME586674-C00631--
2-Hydroxyglutarate/Citramalate2-Hydroxyglutaric acidME586687-C02630--
2-Oxoglutaramate2-Keto-glutaramic acidME586682-C00940--
2-Oxoglutarate2-Oxoglutaric acidME586681-C00026--
3D-(3-5/4)-Trihydroxycyclohexane-1-2-dione-ME586713-C04287--
3-Sulfocatechol3-SulfocatecholME586707-C06336--
5-6-DihydrothymineDihydrothymineME586667-C00906--
5-Hydroxyindoleacetate5-Hydroxyindoleacetic acidME586708-C05635--
(5-L-Glutamyl)-L-glutaminegamma-GlutamylglutamineME586696-C05283--
5-L-Glutamyl-taurine5-L-Glutamyl-taurineME586697-C05844--
5-OxoprolinePyroglutamic acidME586691-C01879--
(7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaeno...DPAME586737-C16513--
(8Z-11Z-14Z)-Icosatrienoic acidDihomo-gamma-linolenic acidME586736-C03242--
AdenineAdenineME586660-C00147--
alpha-D-Glucosamine 1-phosphateGlucosamine 1-phosphateME586700-C06156--
alpha-D-Ribose 1-phosphateRibose 1-phosphateME586689-C00620--
AMPAMPME586659-C00020--
AscorbateVitamin CME586693-C00072--
Butanoic acidButyric acidME586717-C00246--
CitrateCitric acidME586680-C00158--
CMP-N-acetylneuraminateCMP-N-acetylneuraminic acidME586702-C00128--
CreatineCreatineME586703-C00300--
CytidineCytidineME586661-C00475--
Decanoic acid (caprate)Capric acidME586722-C01571--
DehydroascorbateL-Dehydroascorbic acidME586694-C05422--
D-Fructose 1-6-bisphosphateFructose 1,6-bisphosphateME586672-C00354--
D-GlucoseGlucoseME586670-C00031--
D-Glucose 6/1-phosphate/Fructose 6-phosphate-ME586671-C02965--
D-Glyceraldehyde 3-phosphate/Glycerone phosphateGlyceraldehyde 3-phosphateME586673-C00118--
DiphosphatePyrophosphateME586669-C00013--
Docosahexaenoic acidDocosahexaenoic acidME586734-C06429--
Dodecanedioic acidDodecanedioic acidME586735-C02678--
Dodecanoic acidLauric acidME586723-C02679--
D-RiboseRiboseME586679-C00121--
Eicosapentaenoic acidEicosapentaenoic acidME586733-C06428--
Eicosatetraenoic acidEicosatetraenoic acidME586732-C00219--
Ethanolamine phosphatePhosphoethanolamineME586715-C00346--
FumarateFumaric acidME586684-C00122--
gamma-L-Glutamylputrescinegamma-GlutamylputrescineME586695-C15699--
Glutathione disulfideOxidized glutathioneME586690-C00127--
Glycerol 3-phosphatesn-Glycero-3-phosphateME586714-C00093--
Heptanoic acidHeptylic acidME586719-C17714--
Hexadecanoic acidPalmitic acidME586725-C00249--
Hexadecenoic acidHexadecenoic acidME586728-C08362--
Hexanoic acid (caproate)Caproic acidME586718-C01585--
IndolepyruvateIndolepyruvateME586709-C00331--
IndoxylIndoxylME586710-C05658--
InosineInosineME586663-C00294--
LactateLactic acidME586677-C01432--
L-AdrenalineEpinephrineME586712-C00788--
L-asparagineAsparagineME586650-C00152--
L-aspartateAspartic acidME586651-C00049--
L-cystineCystineME586658-C00491--
L-glutamateGlutamic acidME586652-C00025--
L-glutamineGlutamineME586653-C00064--
L-histidineHistidineME586654-C00135--
LinoleateLinoleic acidME586730-C01595--
L-threonineThreonineME586655-C00188--
L-tryptophanTryptophanME586656-C00078--
L-valineValineME586657-C00183--
MalateMalic acidME586685-C00149--
MannitolMannitolME586678-C00392--
N-AcetylneuraminateN-Acetylneuraminic acidME586698-C00270--
N-Glycoloyl-neuraminateN-Glycoloylneuraminic acidME586699-C03410--
Nonanoic acid (pelargonate)Pelargonic acidME586721-C01601--
N-Succinyl-L-glutamate 5-semialdehyde-ME586705-C05932--
Octadecanoic acidStearic acidME586726-C01530--
Octadecatrienoic acidOctadecatrienoic acidME586731-C06427--
Octadecenoic acidOctadecenoic acidME586729-C00712--
Octanoic acid (caprylate)Caprylic acidME586720-C06423--
OxaloacetateOxaloacetic acidME586686-C00036--
PhosphatePhosphoric acidME586668-C00009--
PhosphoenolpyruvatePhosphoenolpyruvic acidME586675-C00074--
PyruvatePyruvic acidME586676-C00022--
quinolinic acidQuinolinic acidME586711-C03722--
(S)(+)-AllantoinAllantoinME586664-C02350--
Sedoheptulose 1-phosphateSedoheptulose 1-phosphateME586688-C06222--
S-Glutathionyl-L-cysteineS-Glutathionyl-cysteineME586692-C05526--
Sphinganine 1-phosphateSphinganine 1-phosphateME586716-C01120--
SuccinateSuccinic acidME586683-C00042--
TaurineTaurineME586706-C00245--
Tetradecanoic acidMyristic acidME586724-C06424--
Tetradecenoic acidTetradecenoic acidME586727-C08322--
ThymidineThymidineME586662-C00214--
trans-4-Hydroxy-L-prolinetrans-4-HydroxyprolineME586704-C01157--
UrateUric acidME586665-C00366--


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-methyldioxyindole3-MethyldioxyindoleME586776-C05834--
4-Pyridoxate4-Pyridoxic acidME586758-C00847--
5-6-DihydrouracilDihydrouracilME586774-C00429--
5-Guanidino-2-oxopentanoate2-OxoarginineME586768-C03771--
5-Hydroxyisourate5-Hydroxyisouric acidME586756-C11821--
6-Hydroxykynurenic acid6-Hydroxykynurenic acidME586780-C08480--
AcetylcholineAcetylcholineME586792-C01996--
acyl-C10:1 (O-Decenoyl-L-carnitine)CAR 10:1ME586805-CID57357170--
acyl-C10 (O-Decanoyl-L-carnitine)CAR 10:0ME586804-HMDB00651--
acyl-C12:1 (O-dodecenoyl-carnitine)CAR 12:1ME586807-HMDB13326--
acyl-C12 (O-dodecanoyl-carnitine)CAR 12:0ME586806-HMDB02250--
acyl-C14:1 (Tetradecenoyl Carnitine)CAR 14:1ME586809-HMDB13329--
acyl-C14 (O-tetradecanoyl-L-carnitine)CAR 14:0ME586808-HMDB05066--
acyl-C16:1 (Hexadecenoyl-carnitine)CAR 16:1ME586811-HMDB06317--
acyl-C16 (L-Palmitoylcarnitine)CAR 16:0ME586810-C02990--
acyl-C18:1 (O-octadecenoyl-L-carnitine)CAR 18:1ME586813-HMDB06351--
acyl-C18:2 (Linoleoyl-CoA)Linoleoyl-CoAME586814-HMDB01064--
acyl-C18:2-OHCAR 18:2;OHME586815-ac123--
acyl-C18 (Octadecanoyl-L-carnitine)CAR 18:0ME586812-HMDB00848--
acyl-C20:4CAR 20:4ME586816-ac125--
acyl-C2 (acetyl-carnitine)CAR 2:0ME586795-C02571--
acyl-C3 (propionyl-carnitine)CAR 3:0ME586796-C03017--
acyl-C4 (butanoyl-l-carnitine)CAR 4:0ME586797-C02862--
acyl-C4-OH (Hydroxybutyrylcarnitine)CAR 4:0;OHME586798-HMDB13127--
acyl-C5 (isovalerylcarnitine)CAR 4:0;3MeME586799-C20826--
acyl-C5-OHCAR 5:0;OHME586800-ac107--
acyl-C6 (hexanoyl-l-carnitine)CAR 6:0ME586801-HMDB00756--
acyl-C8:1 (octenoyl-l-carnitine)CAR 8:1ME586803-ac111--
acyl-C8 (L-octanoylcarnitineCAR 8:0ME586802-HMDB00791--
AdenosineAdenosineME586748-C00212--
AllantoateAllantoic acidME586755-C00499--
Anthranilate2-Aminobenzoic acidME586783-C00108--
BilirubinBilirubinME586818-C00486--
BiliverdinBiliverdinME586817-C00500--
CholineCholineME586793-C00114--
CreatinineCreatinineME586770-C00791--
CytosineCytosineME586750-C00380--
dAMPdAMPME586747-C00360--
DopamineDopamineME586786-C03758--
EctoineEctoineME586788-C06231--
gamma-Glutamyl-Se-methylselenocysteinegamma-Glutamyl-Se-methylselenocysteineME586762-C05695--
gamma-L-Glutamyl-D-alaninegamma-L-Glutamyl-D-alanineME586763-C03738--
GlutathioneGlutathioneME586761-C00051--
g-Oxalo-crotonate4-Oxalocrotonic acidME586785-C03453--
GuanineGuanineME586749-C00242--
HypoxanthineHypoxanthineME586753-C00262--
IndoleIndoleME586777-C00463--
Indole-3-acetaldehydeIndoleacetaldehydeME586778-C00637--
Indole-3-acetateIndoleacetic acidME586779-C00954--
kynurenineKynurenineME586781-C00328--
L-alanineAlanineME586738-C00041--
L-arginineArginineME586739-C00062--
L-CarnitineCarnitineME586794-C00318--
L-CitrullineCitrullineME586765-C00327--
L-leucineLeucineME586740-C00123--
L-lysineLysineME586741-C00047--
L-methionineMethionineME586742-C00073--
L-phenylalaninePhenylalanineME586743-C00079--
L-prolineProlineME586744-C00148--
L-serineSerineME586745-C00065--
L-tyrosineTyrosineME586746-C00082--
N-Acetyl-L-citrullineN-AcetylcitrullineME586771-C15532--
N-AcetylornithineN-AcetylornithineME586772-C00437--
N-formyl kynurenineN-Formyl-L-kynurenineME586782-C02700--
NicotinamideNiacinamideME586760-C00153--
N-Methylethanolamine phosphateN-Methylethanolamine phosphateME586789-C01210--
OrnithineOrnithineME586764-C01602--
PantetheinePantetheineME586775-C00831--
PantothenatePantothenic acidME586773-C00864--
PhosphocreatinePhosphocreatineME586769-C02305--
Picolinic acidPicolinic acidME586784-C10164--
PutrescinePutrescineME586766-C00134--
PyridoxalPyridoxalME586757-C00250--
Pyridoxamine 5'-phosphatePyridoxamine 5'-phosphateME586759-C00647--
SerotoninSerotoninME586787-C00780--
SpermidineSpermidineME586767-C00315--
SphingosineSphingosineME586790-C00319--
Sphingosine 1-phosphateSphingosine 1-phosphateME586791-C06124--
ThymineThymineME586751-C00178--
UracilUracilME586752-C00106--
XanthineXanthineME586754-C00385--


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