De Novo Structural Elucidation of Acylglycerols by Supercritical Fluid Chromatography and Collision-Induced Dissociation of Electron-Deficient Precursor Ions.

ABSTRACT: Various mass-spectrometric lipidomics approaches are described to resolve double bond (DB) positions, fatty acid attachments, and sn-position but require dedicated instrumentation or chemical derivatization. In this study, we demonstrate that dopant-assisted atmospheric-pressure photoionization (dAPPI) using chlorobenzene as a dopant generates radical cations (M^+.) and [M-H]⁺ cations of acylglycerols termed Electron Deficient Precursor Ions (EDP). Observed [M-H]⁺ ions are derived from radical hydrogen abstraction from M^+. ions. Collision-induced dissociation of EDP ions allows rule-based de novo annotation of DB positions, fatty acid attachments, and sn-position. Among 33 acylglycerol standards, selective ionization for acylglycerol

SUBMITTER: Mueller P 

PROVIDER: S-EPMC11840804 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature