Ion Mobility-High-Resolution Mass Spectrometry (IM-HRMS) for the Analysis of Contaminants of Emerging Concern (CECs): Database Compilation and Application to Urine Samples

Ion mobility mass spectrometry (IM-MS)-derived collision cross section (CCS) values can serve as a valuable additional identification parameter within the analysis of compounds of emerging concern (CEC) in human matrices. This study introduces the first comprehensive database of (CCSN2)-C-DT values of 148 CECs and their metabolites including bisphenols, alternative plasticizers (AP), organophosphate flame retardants (OP), perfluoroalkyl chemicals (PFAS), and others. A total of 311 ions were included in the database, whereby the (CCSN2)-C-DT values for 113 compounds are reported for the first time. For 105 compounds, more than one ion is reported. Moreover, the (CCSN2)-C-DT values of several isomeric CECs and their metabolites are reported to allow a distinction between isomers. Comprehensive quality assurance guidelines were implemented in the workflow of acquiring (CCSN2)-C-DT values to ensure reproducible experimental conditions. The reliability and reproducibility of the complied database were investigated by analyzing pooled human urine spiked with 30 AP and OP metabolites at two concentration levels. For all investigated metabolites, the (CCSN2)-C-DT values measured in urine showed a percent error of <1% in comparison to database values. (CCSN2)-C-DT values of OP metabolites showed an average percent error of 0.12% (50 ng/mL in urine) and 0.15% (20 ng/mL in urine). For AP metabolites, these values were 0.10 and 0.09%, respectively. These results show that the provided database can be of great value for enhanced identification of CECs in environmental and human matrices, which can advance future suspect screening studies on CECs.

Automated summary

This study introduces a comprehensive database of collision cross section values for 148 compounds of emerging concern and their metabolites, providing reliable and accurate identification parameters for environmental and human matrices. The experimental data analysis on human urine spiked with metabolites confirmed the database's reliability and accuracy in identifying CECs.