Dataset Information

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

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.

INSTRUMENT(S): LTQ Orbitrap Discovery (Thermo Scientific)

SUBMITTER: Christophe Junot

PROVIDER: MTBLS20 | MetaboLights | 2013-07-26

REPOSITORIES: MetaboLights

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			Action	DRS
	MTBLS20	Other
	FILES	Other
	a_MTBLS20_439020neg_LCMS_metid_urine.txt	Txt
	a_MTBLS20_439020pos_LCMS_metid_urine.txt	Txt
	a_MTBLS20_439033neg_LCMS_metid_urine.txt	Txt

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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.

Roux Aurelie A Xu Ying Y Heilier Jean-François JF Olivier Marie-Françoise MF Ezan Eric E Tabet Jean-Claude JC Junot Christophe C

Analytical chemistry 20120717 15

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 ...[more]

PMID: 22770225

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