Mass Difference Matching Unfolds Hidden Molecular Structures of Dissolved Organic Matter.

ABSTRACT: Ultrahigh-resolution Fourier transform mass spectrometry (FTMS) has revealed unprecedented details of natural complex mixtures such as dissolved organic matter (DOM) on a molecular formula level, but we lack approaches to access the underlying structural complexity. We here explore the hypothesis that every DOM precursor ion is potentially linked with all emerging product ions in FTMS² experiments. The resulting mass difference (Δm) matrix is deconvoluted to isolate individual precursor ion Δm profiles and matched with structural information, which was derived from 42 Δm features from 14 in-house reference compounds and a global set of 11 477 Δm features with assigned structure specificities, using a dataset of ∼18 000 unique structures. We show that

SUBMITTER: Simon C 

PROVIDER: S-EPMC9352317 | biostudies-literature | 2022 Aug

REPOSITORIES: biostudies-literature