title: Facilitating high resolution mass spectrometry data processing for screening of environmental water samples: An evaluation of two deconvolution tools.
abstract: A screening approach was applied to influent and effluent wastewater samples. After injection in a LC-LTQ-Orbitrap, data analysis was performed using two deconvolution tools, MsXelerator (modules MPeaks and MS Compare) and Sieve 2.1. The outputs were searched incorporating an in-house database of >200 pharmaceuticals and illicit drugs or ChemSpider. This hidden target screening approach led to the detection of numerous compounds including the illicit drug cocaine and its metabolite benzoylecgonine and the pharmaceuticals carbamazepine, gemfibrozil and losartan. The compounds found using both approaches were combined, and isotopic pattern and retention time prediction were used to filter out false positives. The remaining potential positives were reanalysed in MS/MS mode and their product ions were compared with literature and/or mass spectral libraries. The inclusion of the chemical database ChemSpider led to the tentative identification of several metabolites, including paraxanthine, theobromine, theophylline and carboxylosartan, as well as the pharmaceutical phenazone. The first three of these compounds are isomers and they were subsequently distinguished based on their product ions and predicted retention times. This work has shown that the use deconvolution tools facilitates non-target screening and enables the identification of a higher number of compounds.
authors.affiliation: Research Institute for Pesticides and Water, University Jaume I, Avda. Sos Baynat s/n, E-12071 Castellón, Spain.
authors.forename: Richard
authors.initials: R
authors.lastname: Bade
authors.affiliation: KWR Watercycle Research Institute, Chemical Water Quality and Health, P.O. Box 1072, 3430 BB Nieuwegein, The Netherlands.
authors.forename: Ana
authors.initials: A
authors.lastname: Causanilles
authors.affiliation: KWR Watercycle Research Institute, Chemical Water Quality and Health, P.O. Box 1072, 3430 BB Nieuwegein, The Netherlands.
authors.forename: Erik
authors.initials: E
authors.lastname: Emke
authors.affiliation: Research Institute for Pesticides and Water, University Jaume I, Avda. Sos Baynat s/n, E-12071 Castellón, Spain.
authors.forename: Lubertus
authors.initials: L
authors.lastname: Bijlsma
authors.affiliation: Research Institute for Pesticides and Water, University Jaume I, Avda. Sos Baynat s/n, E-12071 Castellón, Spain.
authors.forename: Juan V
authors.initials: JV
authors.lastname: Sancho
authors.affiliation: Research Institute for Pesticides and Water, University Jaume I, Avda. Sos Baynat s/n, E-12071 Castellón, Spain.
authors.forename: Felix
authors.initials: F
authors.lastname: Hernandez
authors.affiliation: KWR Watercycle Research Institute, Chemical Water Quality and Health, P.O. Box 1072, 3430 BB Nieuwegein, The Netherlands; Institute for Biodiversity and Ecosystem Dynamics, University of Amsterdam, P.O. Box 94248, 1090 GE Amsterdam, The Netherlands. Electronic address: w.p.devoogt@uva.nl.
authors.forename: Pim
authors.initials: P
authors.lastname: de Voogt
mesh_terms: D004784:Environmental Monitoring / Q000379:methods*; D012984:Software; D053719:Tandem Mass Spectrometry / Q000379:methods*; D014874:Water Pollutants, Chemical / Q000032:analysis*
chemical_list: D014874:Water Pollutants, Chemical
keywords: Aquatic environment; Hidden target screening; High resolution mass spectrometry; Non-target screening; Peak-picking; Software