Determination of Chemical Mixtures in Environmental, Food, and Human Samples Using High-Resolution Mass Spectrometry-Based Suspect Screening Approaches

Chemical contaminants are widely dispersed in the environment in all its dimensions, posing significant public health problems. Comprehensive knowledge of these stressors is a prerequisite for assessing the associated risk and implementing public policy measures to reduce the level of population exposure. Nontargeted suspect screening approaches broaden the knowledge of the chemical human exposome. We developed and used a suspect screening method based on large spectral libraries. Chemical profiling was based on a combined LC- and GC-HRMS approach. The methodology was applied to 16 samples spanning the environment, food, and health continuum. Using a combination of matching and scoring data, a total of 547 compounds were likely identified, from which the chemical structure of 63 molecules was confirmed to the highest level of certainty. Wastewater, and more generally environmental samples, had the highest number of chemicals detected, while fish samples had a lower number. Pharmaceuticals, pesticides, and personal care product-related compounds were found to be the most common compounds in and between the extracts, particularly in water and serum samples. Many natural and endogenous compounds were consistently annotated in the samples submitted for analysis, regardless of the compartment investigated.