Supporting non-target identification by adding hydrogen deuterium exchange MS/MS capabilities to MetFrag.

ABSTRACT: Liquid chromatography coupled with high-resolution mass spectrometry (LC-HRMS) is increasingly popular for the non-targeted exploration of complex samples, where tandem mass spectrometry (MS/MS) is used to characterize the structure of unknown compounds. However, mass spectra do not always contain sufficient information to unequivocally identify the correct structure. This study investigated how much additional information can be gained using hydrogen deuterium exchange (HDX) experiments. The exchange of "easily exchangeable" hydrogen atoms (connected to heteroatoms), with predominantly [M+D]⁺ ions in positive mode and [M-D]^- in negative mode was observed. To enable high-throughput processing, new scoring terms were incorporated into the in silico fragmenter MetFrag.

SUBMITTER: Ruttkies C 

PROVIDER: S-EPMC6611743 | biostudies-literature | 2019 Jul

REPOSITORIES: biostudies-literature