Frontiers in Public Health (Mar 2021)

Open, High-Resolution EI+ Spectral Library of Anthropogenic Compounds

  • Elliott J. Price,
  • Elliott J. Price,
  • Jirí Palát,
  • Katerina Coufaliková,
  • Petr Kukučka,
  • Garry Codling,
  • Chiara Maria Vitale,
  • Štěpán Koudelka,
  • Jana Klánová

DOI
https://doi.org/10.3389/fpubh.2021.622558
Journal volume & issue
Vol. 9

Abstract

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To address the lack of high-resolution electron ionisation mass spectral libraries (HR-[EI+]-MS) for environmental chemicals, a retention-indexed HR-[EI+]-MS library has been constructed following analysis of authentic compounds via GC-Orbitrap MS. The library is freely provided alongside a compound database of predicted physicochemical properties. Currently, the library contains over 350 compounds from 56 compound classes and includes a range of legacy and emerging contaminants. The RECETOX Exposome HR-[EI+]-MS library expands the number of freely available resources for use in full-scan chemical exposure studies and is available at: https://doi.org/10.5281/zenodo.4471217.

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