Post‐acquisition analysis of untargeted accurate mass quadrupole time‐of‐flight MS ^E data for multiple collision‐induced neutral losses and fragment ions of glutathione conjugates

Abstract

A software-aided approach was developed to reliably retrieve GSH adduct formation data out of untargeted complex full scan QTOFMS(E) data in a fast and efficient way. The present approach to detect and analyze multiple collision-induced neutral losses and fragment ions of glutathione conjugates in untargeted MS(E) data might be applicable to higher throughput to assess reactive metabolite formation in drug discovery.