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A Collision Cross Section Database for Extractables and Leachables from Food Contact Materials

[Image: see text] The chemicals in food contact materials (FCMs) can migrate into food and endanger human health. In this study, we developed a database of traveling wave collision cross section in nitrogen ((TW)CCS(N2)) values for extractables and leachables from FCMs. The database contains a total...

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Autores principales: Song, Xue-Chao, Canellas, Elena, Dreolin, Nicola, Goshawk, Jeff, Nerin, Cristina
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9011387/
https://www.ncbi.nlm.nih.gov/pubmed/35380813
http://dx.doi.org/10.1021/acs.jafc.2c00724
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author Song, Xue-Chao
Canellas, Elena
Dreolin, Nicola
Goshawk, Jeff
Nerin, Cristina
author_facet Song, Xue-Chao
Canellas, Elena
Dreolin, Nicola
Goshawk, Jeff
Nerin, Cristina
author_sort Song, Xue-Chao
collection PubMed
description [Image: see text] The chemicals in food contact materials (FCMs) can migrate into food and endanger human health. In this study, we developed a database of traveling wave collision cross section in nitrogen ((TW)CCS(N2)) values for extractables and leachables from FCMs. The database contains a total of 1038 (TW)CCS(N2) values from 675 standards including those commonly used additives and nonintentionally added substances in FCMs. The (TW)CCS(N2) values in the database were compared to previously published values, and 85.7, 87.7, and 64.9% [M + H](+), [M + Na](+), and [M – H](−) adducts showed deviations <2%, with the presence of protomers, post-ion mobility spectrometry dissociation of noncovalent clusters and inconsistent calibration are possible sources of CCS deviations. Our experimental (TW)CCS(N2) values were also compared to CCS values from three prediction tools. Of the three, CCSondemand gave the most accurate predictions. The (TW)CCS(N2) database developed will aid the identification and differentiation of chemicals from FCMs in targeted and untargeted analysis.
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spelling pubmed-90113872022-04-18 A Collision Cross Section Database for Extractables and Leachables from Food Contact Materials Song, Xue-Chao Canellas, Elena Dreolin, Nicola Goshawk, Jeff Nerin, Cristina J Agric Food Chem [Image: see text] The chemicals in food contact materials (FCMs) can migrate into food and endanger human health. In this study, we developed a database of traveling wave collision cross section in nitrogen ((TW)CCS(N2)) values for extractables and leachables from FCMs. The database contains a total of 1038 (TW)CCS(N2) values from 675 standards including those commonly used additives and nonintentionally added substances in FCMs. The (TW)CCS(N2) values in the database were compared to previously published values, and 85.7, 87.7, and 64.9% [M + H](+), [M + Na](+), and [M – H](−) adducts showed deviations <2%, with the presence of protomers, post-ion mobility spectrometry dissociation of noncovalent clusters and inconsistent calibration are possible sources of CCS deviations. Our experimental (TW)CCS(N2) values were also compared to CCS values from three prediction tools. Of the three, CCSondemand gave the most accurate predictions. The (TW)CCS(N2) database developed will aid the identification and differentiation of chemicals from FCMs in targeted and untargeted analysis. American Chemical Society 2022-04-05 2022-04-13 /pmc/articles/PMC9011387/ /pubmed/35380813 http://dx.doi.org/10.1021/acs.jafc.2c00724 Text en © 2022 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by/4.0/Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Song, Xue-Chao
Canellas, Elena
Dreolin, Nicola
Goshawk, Jeff
Nerin, Cristina
A Collision Cross Section Database for Extractables and Leachables from Food Contact Materials
title A Collision Cross Section Database for Extractables and Leachables from Food Contact Materials
title_full A Collision Cross Section Database for Extractables and Leachables from Food Contact Materials
title_fullStr A Collision Cross Section Database for Extractables and Leachables from Food Contact Materials
title_full_unstemmed A Collision Cross Section Database for Extractables and Leachables from Food Contact Materials
title_short A Collision Cross Section Database for Extractables and Leachables from Food Contact Materials
title_sort collision cross section database for extractables and leachables from food contact materials
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9011387/
https://www.ncbi.nlm.nih.gov/pubmed/35380813
http://dx.doi.org/10.1021/acs.jafc.2c00724
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