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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. Graphical Abstract Scheme of sample analysis and database screening.

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          Author and article information

          Journal
          Anal Bioanal Chem
          Analytical and bioanalytical chemistry
          Springer Nature
          1618-2650
          1618-2642
          Sep 2016
          : 408
          : 24
          Affiliations
          [1 ] Applied Analytical Chemistry, University of Duisburg-Essen, Universitaetsstr. 5, 45141, Essen, Germany.
          [2 ] Instrumental Analytical Chemistry, University of Duisburg-Essen, Universitaetsstr. 5, 45141, Essen, Germany.
          [3 ] Centre for Water and Environmental Research (ZWU), University of Duisburg-Essen, Universitaetsstr. 2, 45141, Essen, Germany.
          [4 ] Applied Analytical Chemistry, University of Duisburg-Essen, Universitaetsstr. 5, 45141, Essen, Germany. oliver.schmitz@uni-due.de.
          10.1007/s00216-016-9820-5
          10.1007/s00216-016-9820-5
          27497965

          Non-target, LC+LC, Ion mobility, IM-qTOF-MS, 2D-LC, Waste water

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