Development and Application of a Multidimensional Database for the Detection of Quaternary Ammonium Compounds and Their Phase I Hepatic Metabolites in Humans

• DOI: 10.1021/acs.est.3c10845
• Publication Date: 2024-03-27T12:21:37Z
• Authors: Ryan Nguyen; Ryan P. Seguin; Dylan H. Ross; Pengyu Chen; Sean Richardson; Jennifer Liem; Yvonne S. Lin; Libin Xu
• Keywords: Metabolome

The COVID-19 pandemic has led to significantly increased human exposure the widely used disinfectants quaternary ammonium compounds (QACs). Xenobiotic metabolism serves a critical role in clearance of environmental molecules, yet limited data are available on routes QAC or metabolite levels humans. To address this gap and advance biomonitoring capabilities, we analyzed 19 commonly QACs their phase I metabolites by liquid chromatography–ion mobility–tandem mass spectrometry (LC–IM–MS/MS). In vitro generation liver microsomes produced series oxidized metabolites, with generally occurring alkyl chain group, as supported MS/MS fragmentation. Discernible trends were observed gas-phase IM behavior which, despite mass, displayed smaller collision cross-section (CCS) values than those respective parent compounds. We then constructed multidimensional reference SQLite database consisting m/z, CCS, retention time (rt), spectra for 81 metabolites. Using database, confidently identified 13 35 de-identified fecal samples. This is first study integrate biosynthesis LC–IM–MS/MS simultaneous monitoring