title: Extended Suspect and Non-Target Strategies to Characterize Emerging Polar Organic Contaminants in Raw Wastewater with LC-HRMS/MS.
abstract: An integrated workflow based on liquid chromatography coupled to a quadrupole-time-of-flight mass spectrometer (LC-QTOF-MS) was developed and applied to detect and identify suspect and unknown contaminants in Greek wastewater. Tentative identifications were initially based on mass accuracy, isotopic pattern, plausibility of the chromatographic retention time and MS/MS spectral interpretation (comparison with spectral libraries, in silico fragmentation). Moreover, new specific strategies for the identification of metabolites were applied to obtain extra confidence including the comparison of diurnal and/or weekly concentration trends of the metabolite and parent compounds and the complementary use of HILIC. Thirteen of 284 predicted and literature metabolites of selected pharmaceuticals and nicotine were tentatively identified in influent samples from Athens and seven were finally confirmed with reference standards. Thirty four nontarget compounds were tentatively identified, four were also confirmed. The sulfonated surfactant diglycol ether sulfate was identified along with others in the homologous series (SO4C2H4(OC2H4)xOH), which have not been previously reported in wastewater. As many surfactants were originally found as nontargets, these compounds were studied in detail through retrospective analysis.
authors.affiliation: Laboratory of Analytical Chemistry, Department of Chemistry, University of Athens , Panepistimiopolis Zografou, 15771 Athens, Greece.
authors.forename: Pablo
authors.initials: P
authors.lastname: Gago-Ferrero
authors.affiliation: Eawag: Swiss Federal Institute of Aquatic Science and Technology , Überlandstrasse 133, 8600 Dübendorf, Switzerland.
authors.forename: Emma L
authors.initials: EL
authors.lastname: Schymanski
authors.affiliation: Laboratory of Analytical Chemistry, Department of Chemistry, University of Athens , Panepistimiopolis Zografou, 15771 Athens, Greece.
authors.forename: Anna A
authors.initials: AA
authors.lastname: Bletsou
authors.affiliation: Laboratory of Analytical Chemistry, Department of Chemistry, University of Athens , Panepistimiopolis Zografou, 15771 Athens, Greece.
authors.forename: Reza
authors.initials: R
authors.lastname: Aalizadeh
authors.affiliation: Eawag: Swiss Federal Institute of Aquatic Science and Technology , Überlandstrasse 133, 8600 Dübendorf, Switzerland.|Institute of Biogeochemistry and Pollutant Dynamics, ETH Zürich , 8092, Zürich, Switzerland.
authors.forename: Juliane
authors.initials: J
authors.lastname: Hollender
authors.affiliation: Laboratory of Analytical Chemistry, Department of Chemistry, University of Athens , Panepistimiopolis Zografou, 15771 Athens, Greece.
authors.forename: Nikolaos S
authors.initials: NS
authors.lastname: Thomaidis
mesh_terms: D002853:Chromatography, Liquid / Q000379:methods*; D055442:Metabolome; D009930:Organic Chemicals / Q000032:analysis*; D004364:Pharmaceutical Preparations / Q000032:analysis / Q000737:chemistry; D021241:Spectrometry, Mass, Electrospray Ionization; D013501:Surface-Active Agents / Q000032:analysis; D053719:Tandem Mass Spectrometry / Q000379:methods*; D062065:Wastewater / Q000737:chemistry*; D014874:Water Pollutants, Chemical / Q000032:analysis*
chemical_list: D009930:Organic Chemicals; D004364:Pharmaceutical Preparations; D013501:Surface-Active Agents; D062065:Wastewater; D014874:Water Pollutants, Chemical