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Post-acquisition data processing for the screening of transformation products of different organic contaminants. Two-year monitoring of river water using LC-ESI-QTOF-MS and GCxGC-EI-TOF-MS |
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| Authors: | S Herrera López M M Ulaszewska M D Hernando M J Martínez Bueno M J Gómez A R Fernández-Alba |
| Institution: | 1. European Union Reference Laboratory for Pesticide Residues in Fruits and Vegetables, University of Almeria, Agrifood Campus of International Excellence (ceiA3), 04120, Almería, Spain 2. Research and Innovation Center, Department of Food Quality and Nutrition, Fondazione Edmund Mach, Via E. Mach 1, San Michele all’Adige, Italy 3. National Institute for Agricultural and Food Research and Technology (INIA), 28040, Madrid, Spain 4. Laboratory of Hydrosciences Montpellier UMR 5569, Department of Environmental Sciences and Public Health, University of Montpellier I, 34000, Montpellier, France 5. National Research Centre for Environmental Toxicology, ENTOX 39 Kessels Road, Coopers Plains, Queensland, 4108, Australia 6. IMDEA-Water (Madrid Institute for Advanced Studies—Water), Punto Net, Edificio ZYE 2°, Parque Científico Tecnológico, 28805, Alcalá de Henares, Madrid, Spain |
| Abstract: | This study describes a comprehensive strategy for detecting and elucidating the chemical structures of expected and unexpected transformation products (TPs) from chemicals found in river water and effluent wastewater samples, using liquid chromatography coupled to electrospray ionization quadrupole-time-of-flight mass spectrometer (LC-ESI-QTOF-MS), with post-acquisition data processing and an automated search using an in-house database. The efficacy of the mass defect filtering (MDF) approach to screen metabolites from common biotransformation pathways was tested, and it was shown to be sufficiently sensitive and applicable for detecting metabolites in environmental samples. Four omeprazole metabolites and two venlafaxine metabolites were identified in river water samples. This paper reports the analytical results obtained during 2 years of monitoring, carried out at eight sampling points along the Henares River (Spain). Multiresidue monitoring, for targeted analysis, includes a group of 122 chemicals, amongst which are pharmaceuticals, personal care products, pesticides and PAHs. For this purpose, two analytical methods were used based on direct injection with a LC-ESI-QTOF-MS system and stir bar sorptive extraction (SBSE) with bi-dimensional gas chromatography coupled with a time-of-flight spectrometer (GCxGC-EI-TOF-MS). |
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