Annotation of the Human
Adult Urinary Metabolome and
Metabolite Identification Using Ultra High Performance Liquid Chromatography
Coupled to a Linear Quadrupole Ion Trap-Orbitrap Mass Spectrometer
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Abstract
Metabolic profiles of biofluids obtained by atmospheric
pressure
ionization mass spectrometry-based technologies contain hundreds to
thousands of features, most of them remaining unknown or at least
not characterized in analytical systems. We report here on the annotation
of the human adult urinary metabolome and metabolite identification
from electrospray ionization mass spectrometry (ESI-MS)-based metabolomics
data sets. Features of biological interest were first of all annotated
using the ESI-MS database of the laboratory. They were also grouped,
thanks to software tools, and annotated using public databases. 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 data sets 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, 192 and
66 were formally and putatively identified, respectively, and 54 are
reported in human urine for the first time. These lists of features
could be used by other laboratories to annotate their ESI-MS metabolomics
data sets