MetaboLights MTBLS20 - GNPS Annotation of the human adult urinary metabolome and metabolite identification using ultra high performance liquid chromatography coupled to a LTQ-Orbitrap mass spectrometer

This data set was downloaded from MetaboLights (http://www.ebi.ac.uk/metabolights/) accession number MTBLS20 Abstract:This study deals with the annotation of the human adult urinary metabolome and metabolite identification from electrospray-mass spectrometry (ESI-MS) based metabolomics datasets. Metabolite identification was achieved using two complementary approaches: (i) formal identification by matching chromatographic retention times, mass spectra and also product ion spectra (if required) of metabolites to be characterized in biological datasets to those of reference compounds, and, (ii) putative identification from biological data thanks to MS/MS experiments for metabolites not available in our chemical library. By these means, 384 metabolites corresponding to 1484 annotated features (659 in negative ion mode and 825 in positive ion mode) were characterized in human urine samples. Of these metabolites, 191 and 67 were formally and putatively identified, respectively.