Unravel the in-Source Fragmentation Patterns of Per- and Polyfluoroalkyl Substances during Analysis by LC-ESI-HRMS.

ABSTRACT: In-source fragmentation (ISF) was inevitable during electrospray ionization (ESI) of per- and polyfluoroalkyl substances (PFAS) when analyzed by liquid chromatography coupled with mass spectrometry (LC-MS), resulting in reduced response of molecular ions and misannotation of MS features. Herein, we analyzed 82 PFAS across 12 classes to systematically identify the structures with ISF potentials and reveal the fragmentation pathways. We found up to 100% ISF for 38 PFAS in six classes, which all contain the carboxylate (CO₂^-) headgroup, including perfluoro(di)carboxylates (PF(di)CA), omega H/Cl substituted PFCA (ωH/Cl-PFCA), fluorotelomer carboxylates, and perfluoroalkyl ether carboxylates (PFECA). Seven ISF pathways were identified, including direct cleavage of C-CO

SUBMITTER: Wang K 

PROVIDER: S-EPMC11674715 | biostudies-literature | 2024 Dec

REPOSITORIES: biostudies-literature