The relevant role of ion mobility separation in LC-HRMS based screening strategies for contaminants of emerging concern in the aquatic environment

• Published in: Chemosphere (Oxford) Vol. 280; p. 130799
• Main Authors: Celma, Alberto, Ahrens, Lutz, Gago-Ferrero, Pablo, Hernández, Félix, López, Francisco, Lundqvist, Johan, Pitarch, Elena, Sancho, Juan Vicente, Wiberg, Karin, Bijlsma, Lubertus
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 01-10-2021
• Subjects: Analytical Chemistry; Analytisk kemi; Collision cross section (CCS); Environmental analysis; Environmental Sciences; Ion mobility; Liquid chromatography high-resolution mass spectrometry; Miljövetenskap; Screening workflow; Screening workflow; Collision cross section (CCS); Environmental analysis; Ion mobility; Liquid chromatography high-resolution mass spectrometry
• ISSN: 0045-6535; 1879-1298; 1879-1298
• DOI: 10.1016/j.chemosphere.2021.130799

Ion mobility separation (IMS) coupled to high resolution mass spectrometry (IMS-HRMS) is a promising technique for (non-)target/suspect analysis of micropollutants in complex matrices. IMS separates ionized compounds based on their charge, shape and size facilitating the removal of co-eluting isomeric/isobaric species. Additionally, IMS data can be translated into collision cross-section (CCS) values, which can be used to increase the identification reliability. However, IMS-HRMS for the screening of contaminants of emerging concern (CECs) have been scarcely explored. In this study, the role of IMS-HRMS for the identification of CECs in complex matrices is highlighted, with emphasis on when and with which purpose is of use. The utilization of IMS can result in much cleaner mass spectra, which considerably facilitates data interpretation and the obtaining of reliable identifications. Furthermore, the robustness of IMS measurements across matrices permits the use of CCS as an additional relevant parameter during the identification step even when reference standards are not available. Moreover, an effect on the number of true and false identifications could be demonstrated by including IMS restrictions within the identification workflow. Data shown in this work is of special interest for environmental researchers dealing with the detection of CECs with state-of-the-art IMS-HRMS instruments.
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•IMS-HRMS facilitates the identification process of organic micropollutants.•Drift time separation of coeluting ions removes mass spectral interferences.•CCS value can be used as an additional parameter in the identification criteria.•IMS reduces the number of false identifications in automated screening workflows.