Structure Database and <i>In Silico</i> Spectral Library for Comprehensive Suspect Screening of Per- and Polyfluoroalkyl Substances (PFASs) in Environmental Media by High-resolution Mass Spectrometry.

TitleStructure Database and In Silico Spectral Library for Comprehensive Suspect Screening of Per- and Polyfluoroalkyl Substances (PFASs) in Environmental Media by High-resolution Mass Spectrometry.
Publication TypeJournal Article
Year of Publication2021
AuthorsGetzinger, GJ, Higgins, CP, Ferguson, PL
JournalAnalytical Chemistry
Volume93
Start Page2820
Issue5
Pagination2820 - 2827
Date Published02/2021
Abstract

Per and polyfluoroalkyl substances (PFASs) are an important class of organic pollutants. Many diverse PFASs are used in commerce and most are not amenable to conventional targeted chemical analysis due to lack of reference standards. Therefore, methods for elucidating the chemical structure of previously unreported or unexpected PFASs in the environment rely extensively on high-resolution mass spectrometry (HRMS). High-throughput structure identification by HRMS is hindered by a lack of PFAS molecular databases and tandem mass spectral libraries. Here, we report a new approach for generating an environmentally relevant PFAS molecular database constructed from curated structure lists and biotic/abiotic <i>in silico</i> predicted transformation products. Further, we have generated a predicted tandem mass spectral library using computational mass spectrometry tools. Results demonstrate the utility of the generated database and approach for identifying PFASs in HRMS-enabled suspect- and nontarget screening studies.

URLhttps://dx.doi.org/10.1021/acs.analchem.0c04109
DOI10.1021/acs.analchem.0c04109
Short TitleAnalytical Chemistry