- Department of Aquatic Sciences and Assessment, Swedish University of Agricultural Sciences
Menger, Frank; Celma, Alberto; Schymanski, Emma L.; Lai, Foon Yin; Bijlsma, Lubertus; Wiberg, Karin; Hernandez, Felix; Sancho, Juan, V; Ahrens, Lutz
Identification of bioaccumulating contaminants of emerging concern (CECs) via suspect and non-target screening remains a challenging task. In this study, ion mobility separation with high-resolution mass spectrometry (IM-HRMS) was used to investigate the effects of drift time (DT) alignment on spectrum quality and peak annotation for screening of CECs in complex sample matrices using data independent acquisition (DIA). Data treatment approaches (Binary Sample Comparison) and prioritisation strategies (Halogen Match, co-occurrence of features in biota and the water phase) were explored in a case study on zebra mussel (Dreissena polymorpha) in Lake Ma center dot laren, Sweden's largest drinking water reservoir. DT alignment evidently improved the fragment spectrum quality by increasing the similarity score to reference spectra from on average (+/- standard deviation) 0.33 +/- 0.31 to 0.64 +/- 0.30 points, thus positively influencing structure elucidation efforts. Thirty-two features were tenta-tively identified at confidence level 3 or higher using MetFrag coupled with the new PubChemLite database, which included predicted collision cross-section values from CCSbase. The implementation of predicted mobility data was found to support compound annotation. This study illustrates a quantitative assessment of the benefits of IM-HRMS on spectral quality, which will enhance the performance of future screening studies of CECs in complex environmental matrices.
Polar organic chemical integrative sampler; (POCIS); Mobility alignment; Collision cross-section (CCS); Mass spectrum quality
2022, Volume: 170, article number: 107585
Publisher: PERGAMON-ELSEVIER SCIENCE LTD
SDG6 Clean water and sanitation