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

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.