Resolving unknown isomers of emerging per- and polyfluoroalkyl substances (PFASs) in environmental samples using COSMO-RS-derived retention factor and mass fragmentation patterns

Mary Grace E Guardian,Jonathan P Antle, Paul A Vexelman,Diana S Aga,Scott M Simpson

Journal of Hazardous Materials（2021）

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摘要

•MS2 analysis under –ESI reveals fragmentation patterns and m/z for each PFASs class.•Theoretical log Kow & polarizability were related to experimental retention factors (k).•Structure of 5 emerging PFASs were proposed based on MS and MS2 data.•MS2 data and kcalc can be used to differentiate between geometric isomers of unknown PFASs.

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关键词

Perfluorooctanoic acid (PFOA),Perfluorooctane sulfonate (PFOS),High resolution mass spectrometry,Suspect screening,PFASs isomers

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