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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...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2022
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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. |
format | Online Article Text |
id | pubmed-9011387 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | American Chemical Society |
record_format | MEDLINE/PubMed |
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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