117630 20240319081010.0 doi 10.1021/acs.jafc.2c00724 sideral 129223 ART-2022-129223 eng Song, Xue-Chao A collision cross section database for extractables and leachables from food contact materials 2022 Access copy available to the general public Unrestricted 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 ((CCSN2)-C-TW) values for extractables and leachables from FCMs. The database contains a total of 1038 (CCSN2)-C-TW values from 675 standards including those commonly used additives and nonintentionally added substances in FCMs. The (CCSN2)-C-TW 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 (CCSN2)-C-TW values were also compared to CCS values from three prediction tools. Of the three, CCSondemand gave the most accurate predictions. The (CCSN2)-C-TW database developed will aid the identification and differentiation of chemicals from FCMs in targeted and untargeted analysis. info:eu-repo/grantAgreement/ES/DGA-FEDER/T53-20R info:eu-repo/grantAgreement/ES/MICINN/RTI2018-097805-B-I00 info:eu-repo/semantics/openAccess by http://creativecommons.org/licenses/by/3.0/es/ 6.1 2022 CHEMISTRY, APPLIED 10 / 72 = 0.139 2022 Q1 T1 AGRICULTURE, MULTIDISCIPLINARY 6 / 58 = 0.103 2022 Q1 T1 FOOD SCIENCE & TECHNOLOGY 22 / 142 = 0.155 2022 Q1 T1 1.099 2022 Chemistry (miscellaneous) 2022 Q1 Agricultural and Biological Sciences (miscellaneous) 2022 Q1 9.7 2022 info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion Canellas, Elena Dreolin, Nicola Goshawk, Jeff Nerin, Cristina Universidad de Zaragoza (orcid)0000-0003-2685-5739 2009 750 Universidad de Zaragoza Dpto. Química Analítica Área Química Analítica 70, 14 (2022), 4457-4466 J. agric. food chem. JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY 0021-8561 2211651 http://zaguan.unizar.es/record/117630/files/texto_completo.pdf Versión publicada 3218991 http://zaguan.unizar.es/record/117630/files/texto_completo.jpg?subformat=icon icon Versión publicada oai:zaguan.unizar.es:117630 articulos driver 2024-03-18-15:00:25 ARTICLE