MassIVE MSV000081022

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MetaboLights MTBLS307 - GNPS Molecular networking coupled to high-resolution mass spectrometry fragmentation reveals a multitude of urinary antihypertensive drug metabolites

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Description

This data set was downloaded from MetaboLights (http://www.ebi.ac.uk/metabolights/) accession number MTBLS307 Abstract:Mass spectrometry is the current technique of choice in studying drug metabolism. High-resolution mass spectrometry (HR-MS) in combination with fragment analysis (MS/MS) has the potential to contribute to rapid advances in this field. However, the data emerging from such fragmentation spectra pose challenges to downstream analysis, given their complexity and size. Here we apply a molecular networking approach to seek drugs and their metabolites, in fragmentation spectra from urine derived from a cohort of 26 patients on antihypertensive therapy. In total, 165 separate drug metabolites were found and structurally annotated (17 by spectral matching and 122 by classification based on a clustered fragmentation pattern). The clusters could be traced to 13 drugs including the known antihypertensives verapamil, losartan and amlopidine. The molecular networking approach also generated networks of endogenous metabolites, including carnitine derivatives, and conjugates containing glutamine, glutamate and trigonelline. The approach offers unprecedented capability in the untargeted identification of drugs and their metabolites at the population level and has great potential to contribute to understanding stratified responses to drugs where differences in drug metabolism may determine treatment outcome. Keywords: Antihypertensive drugs, Drug metabolism, Fragmentation, High-resolution mass spectrometry, Metabolomics, Urine. [dataset license: CC0 1.0 Universal (CC0 1.0)]

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Principal Investigators:
(in alphabetical order) 		van der Hooft, Glasgow Polyomics, College of Medical, Veterinary and Life Sciences, University of Glasgow, uk
Submitting User: rsilva
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