Urinary antihypertensive drug metabolite screening using molecular networking coupled to high-resolution mass spectrometry fragmentation.

ABSTRACT:

Introduction

Mass spectrometry is the current technique of choice in studying drug metabolism. High-resolution mass spectrometry in combination with MS/MS gas-phase experiments has the potential to contribute to rapid advances in this field. However, the data emerging from such fragmentation spectral files pose challenges to downstream analysis, given their complexity and size.

Objectives

This study aims to detect and visualize antihypertensive drug metabolites in untargeted metabolomics experiments based on the spectral similarity of their fragmentation spectra. Furthermore, spectral clusters of endogenous metabolites were also examined.

Methods

Here we apply a molecular networking approach to seek drugs and their metabolites, in fragmentation spectra from urine deri

SUBMITTER: van der Hooft JJ 

PROVIDER: S-EPMC4932139 | biostudies-literature | 2016

REPOSITORIES: biostudies-literature