In silico deconjugation of glucuronide conjugates enhances tandem mass spectra library annotation of human samples.

ABSTRACT: Mass spectral library annotation of liquid chromatography-high resolution tandem mass spectrometry (LC-HRMS/MS) data is a reliable approach for fast identification of organic contaminants and toxicants in complex environmental and biological matrices. While determining the exposure of humans or mammals, it is indispensable to include phase I and phase II metabolites (conjugates) along with the parent compounds, but often, tandem mass spectra for these are unavailable. In this study, we present and evaluate a strategy for annotating glucuronide conjugates in LC-HRMS/MS scans by applying a neutral loss search for detection, then truncating the spectra which we refer to as in silico deconjugation, and finally searching these against mass spectral libraries of the aglycones. The workflow was t

SUBMITTER: Huber C 

PROVIDER: S-EPMC8888480 | biostudies-literature | 2022 Mar

REPOSITORIES: biostudies-literature