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

Frontiers in Public Health

Elliott J. Price¹  Štěpán Koudelka²  Jana Klánová²  Jirí Palát²  Garry Codling²  Petr Kukučka²  Chiara Maria Vitale²  Katerina Coufaliková² 

[1] Faculty of Sports Studies, Masaryk University, Brno, Czechia;RECETOX Centre, Masaryk University, Brno, Czechia;RECETOX Centre, Masaryk University, Brno, Czechia;

关键词: electron ionization [EI+];    spectral library;    gas chromatography mass spectrometry;    chemical exposure;    high-resolution;   

DOI  :  10.3389/fpubh.2021.622558

来源: Frontiers

【 摘 要 】

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.

【 授权许可】

CC BY