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Implementing the Use of Collision Cross Section Database for Phycotoxin Screening Analysis.

ABSTRACT: The increased consumption of blue-green algae (BGA)-based dietary supplements has raised concern about their food safety, especially about cyanotoxin presence. The hyphenation of liquid chromatography with ion mobility mass spectrometry represents a relevant tool to screen several compounds in a large variety of food matrices. In this work, ultrahigh-performance liquid chromatography coupled to traveling wave ion mobility spectrometry/quadrupole time-of-flight mass spectrometry (UHPLC-TWIMS-QTOF) was employed to establish the first comprehensive TWIMS-derived collision cross section database (^TWCCS_N2) for phycotoxins. The database included 20 cyanotoxins and 1 marine toxin. Accurate m/z, retention times, and ^TWCCS_N2 values were obtained for 81 adducts in positive and negative electrospray (ESI⁺/ESI^-) modes. Reproducibility and robustness of the ^TWCCS_N2 measurements were determined to be independent of the matrix. A screening was carried out on 19 commercial BGA dietary supplements of different composition. Cyanotoxins were confidently identified in five samples based on retention time, m/z, and ^TWCCS_N2.

SUBMITTER: Aparicio-Muriana MM

PROVIDER: S-EPMC10326910 | biostudies-literature | 2023 Jul

REPOSITORIES: biostudies-literature

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Implementing the Use of Collision Cross Section Database for Phycotoxin Screening Analysis.

Aparicio-Muriana Maria Mar MM Bruni Renato R Lara Francisco J FJ Del Olmo-Iruela Monsalud M Hernandez-Mesa Maykel M García-Campaña Ana M AM Dall'Asta Chiara C Righetti Laura L

Journal of agricultural and food chemistry 20230622 26

The increased consumption of blue-green algae (BGA)-based dietary supplements has raised concern about their food safety, especially about cyanotoxin presence. The hyphenation of liquid chromatography with ion mobility mass spectrometry represents a relevant tool to screen several compounds in a large variety of food matrices. In this work, ultrahigh-performance liquid chromatography coupled to traveling wave ion mobility spectrometry/quadrupole time-of-flight mass spectrometry (UHPLC-TWIMS-QTOF ...[more]

PMID: 37347990

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Project description:The anthropogenic entry of organic micropollutants into the aquatic environment leads to a potential risk for drinking water resources and the drinking water itself. Therefore, sensitive screening analysis methods are needed to monitor the raw and drinking water quality continuously. Non-target screening analysis has been shown to allow for a more comprehensive investigation of drinking water processes compared to target analysis alone. However, non-target screening is challenging due to the many features that can be detected. Thus, data processing techniques to reduce the high number of features are necessary, and prioritization techniques are important to find the features of interest for identification, as identification of unknown substances is challenging as well. In this study, a drinking water production process, where drinking water is supplied by a water reservoir, was investigated. Since the water reservoir provides surface water, which is anthropogenically influenced by wastewater treatment plant (WWTP) effluents, substances originating from WWTP effluents and reaching the drinking water were investigated, because this indicates that they cannot be removed by the drinking water production process. For this purpose, ultra-performance liquid chromatography coupled with an ion-mobility high-resolution mass spectrometer (UPLC-IM-HRMS) was used in a combined approach including target, suspect and non-target screening analysis to identify known and unknown substances. Additionally, the role of ion-mobility-derived collision cross sections (CCS) in identification is discussed. To that end, six samples (two WWTP effluent samples, a surface water sample that received the effluents, a raw water sample from a downstream water reservoir, a process sample and the drinking water) were analyzed. Positive findings for a total of 60 substances in at least one sample were obtained through quantitative screening. Sixty-five percent (15 out of 23) of the identified substances in the drinking water sample were pharmaceuticals and transformation products of pharmaceuticals. Using suspect screening, further 33 substances were tentatively identified in one or more samples, where for 19 of these substances, CCS values could be compared with CCS values from the literature, which supported the tentative identification. Eight substances were identified by reference standards. In the non-target screening, a total of ten features detected in all six samples were prioritized, whereby metoprolol acid/atenolol acid (a transformation product of the two β-blockers metoprolol and atenolol) and 1,3-benzothiazol-2-sulfonic acid (a transformation product of the vulcanization accelerator 2-mercaptobenzothiazole) were identified with reference standards. Overall, this study demonstrates the added value of a comprehensive water monitoring approach based on UPLC-IM-HRMS analysis.

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Dataset Information

Implementing the Use of Collision Cross Section Database for Phycotoxin Screening Analysis.

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Implementing the Use of Collision Cross Section Database for Phycotoxin Screening Analysis.

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