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Contaminant screening of wastewater with HPLC-IM-qTOF-MS and LC+LC-IM-qTOF-MS using a CCS database

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Abstract

Non-target analysis has become an important tool in the field of water analysis since a broad variety of pollutants from different sources are released to the water cycle. For identification of compounds in such complex samples, liquid chromatography coupled to high resolution mass spectrometry are often used. The introduction of ion mobility spectrometry provides an additional separation dimension and allows determining collision cross sections (CCS) of the analytes as a further physicochemical constant supporting the identification. A CCS database with more than 500 standard substances including drug-like compounds and pesticides was used for CCS data base search in this work. A non-target analysis of a wastewater sample was initially performed with high performance liquid chromatography (HPLC) coupled to an ion mobility-quadrupole-time of flight mass spectrometer (IM-qTOF-MS). A database search including exact mass (±5 ppm) and CCS (±1 %) delivered 22 different compounds. Furthermore, the same sample was analyzed with a two-dimensional LC method, called LC+LC, developed in our group for the coupling to IM-qTOF-MS. This four dimensional separation platform revealed 53 different compounds, identified over exact mass and CCS, in the examined wastewater sample. It is demonstrated that the CCS database can also help to distinguish between isobaric structures exemplified for cyclophosphamide and ifosfamide.

Scheme of sample analysis and database screening

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Acknowledgments

The authors thank Agilent Technologies for the third Infinity pump system and Phenomenex for the HPLC-columns. They thank IUTA (Duisburg), LANUV (Duesseldorf), and the working group of Professor G. Scriba (Jena) for providing standards. The research project no. 18861 of the research association Institut für Energie- und Umwelttechnik e. V. (IUTA) has been funded via AiF within the agenda for the promotion of industrial cooperative research and development (IGF) by the German Federal Ministry of Economics and Technology based on a decision of the German Bundestag.

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Authors and Affiliations

  1. Applied Analytical Chemistry, University of Duisburg-Essen, Universitaetsstr. 5, 45141, Essen, Germany

    Susanne Stephan, Joerg Hippler, Timo Köhler & Oliver J. Schmitz

  2. Instrumental Analytical Chemistry, University of Duisburg-Essen, Universitaetsstr. 5, 45141, Essen, Germany

    Ahmad A. Deeb & Torsten C. Schmidt

  3. Centre for Water and Environmental Research (ZWU), University of Duisburg-Essen, Universitaetsstr. 2, 45141, Essen, Germany

    Torsten C. Schmidt

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  1. Susanne Stephan
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  2. Joerg Hippler
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  3. Timo Köhler
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  4. Ahmad A. Deeb
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  5. Torsten C. Schmidt
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  6. Oliver J. Schmitz
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Correspondence to Oliver J. Schmitz.

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Stephan, S., Hippler, J., Köhler, T. et al. Contaminant screening of wastewater with HPLC-IM-qTOF-MS and LC+LC-IM-qTOF-MS using a CCS database. Anal Bioanal Chem 408, 6545–6555 (2016). https://doi.org/10.1007/s00216-016-9820-5

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  • DOI: https://doi.org/10.1007/s00216-016-9820-5

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