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

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...

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Detalles Bibliográficos
Autores principales: Price, Elliott J., Palát, Jirí, Coufaliková, Katerina, Kukučka, Petr, Codling, Garry, Vitale, Chiara Maria, Koudelka, Štěpán, Klánová, Jana
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Frontiers Media S.A. 2021
Materias:
Public Health
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7985345/
https://www.ncbi.nlm.nih.gov/pubmed/33768085
http://dx.doi.org/10.3389/fpubh.2021.622558
Descripción
Sumario: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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