A Collision Cross Section Database for Extractables and Leachables from Food Contact Materials.
J Agric Food Chem
; 70(14): 4457-4466, 2022 Apr 13.
Article
en En
| MEDLINE
| ID: mdl-35380813
ABSTRACT
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 (TWCCSN2) values for extractables and leachables from FCMs. The database contains a total of 1038 TWCCSN2 values from 675 standards including those commonly used additives and nonintentionally added substances in FCMs. The TWCCSN2 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 TWCCSN2 values were also compared to CCS values from three prediction tools. Of the three, CCSondemand gave the most accurate predictions. The TWCCSN2 database developed will aid the identification and differentiation of chemicals from FCMs in targeted and untargeted analysis.
Palabras clave
Texto completo:
1
Colección:
01-internacional
Base de datos:
MEDLINE
Asunto principal:
Espectrometría de Movilidad Iónica
Límite:
Humans
Idioma:
En
Revista:
J Agric Food Chem
Año:
2022
Tipo del documento:
Article
País de afiliación:
España