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Analysis: NMR data

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
3-hydroxyisovaleric acid3-Hydroxyisovaleric acidME397698----
4-hydroxyphenylacetate (4-HPA)_14-Hydroxyphenylacetic acidME397716----
4-hydroxyphenylacetate (4-HPA)_24-Hydroxyphenylacetic acidME397728----
AcetateAcetic acidME397701----
Acetoacetate_1Acetoacetic acidME397704----
Acetoacetate_2Acetoacetic acidME397715----
AcetoneAcetoneME397702----
Aminohippurate (Quantification unreliable because ...Aminohippuric acidME397731----
Bile acid_1-ME397696----
Bile acid_2-ME397697----
CholineCholineME397712----
CitrateCitric acidME397707----
CreatineCreatineME397720----
Dimethylamine (DMA)DimethylamineME397708----
FormateFormic acidME397736----
FumarateFumaric acidME397727----
GlycineGlycineME397717----
GlycolateGlycolic acidME397721----
Hippurate_1Hippuric acidME397722----
Hippurate_2Hippuric acidME397729----
Hippurate_3Hippuric acidME397730----
Hippurate_4Hippuric acidME397733----
Hydroxyhippurate-ME397723----
Hypoxanthine_1HypoxanthineME397734----
Hypoxanthine_2HypoxanthineME397735----
IndoxylsulfateIndoxyl sulfateME397732----
LactateLactic acidME397699----
Mannitol_1MannitolME397718----
Mannitol_2MannitolME397719----
MethylguanidineMethylguanidineME397710----
PyruvatePyruvic acidME397706----
Scylloinositol (Quantification unreliable because ...-ME397713----
TartrateTartaric acidME397724----
TaurineTaurineME397714----
Trigonellinamide_11-Methyl nicotinamideME397739----
Trigonellinamide_21-Methyl nicotinamideME397740----
Trigonellinamide_31-Methyl nicotinamideME397742----
Trigonelline_1TrigonellineME397738----
Trigonelline_2TrigonellineME397741----
Unknown 1 (0.15ppm)-ME397694----
Unknown 10 (8.77ppm)-ME397737----
Unknown 11 (9.36ppm)-ME397743----
Unknown 2 (0.36ppm)-ME397695----
Unknown 3 (1.85ppm)-ME397700----
Unknown 4 (2.26ppm)-ME397703----
Unknown 5 (2.33ppm)-ME397705----
Unknown 6 (2.77ppm)-ME397709----
Unknown 7 (3.08ppm)-ME397711----
Unknown 8 (6.07ppm)-ME397725----
Unknown 9 (6.18ppm)-ME397726----


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