title: Identification of novel micropollutants in wastewater by a combination of suspect and nontarget screening.
abstract: To detect site-specific, suspected and formerly unknown contaminants in a wastewater treatment plant effluent, we established a screening procedure based on liquid chromatography-high resolution mass spectrometry (LC-HRMS) with stepwise identification schemes. Based on automated substructure searches a list of 2160 suspected site-specific and documented water contaminants was reduced to those amenable to LC-HRMS. After searching chromatograms for exact masses of suspects, presumably false positive detections were stepwise excluded by retention time prediction, the evaluation of isotope patterns, ionization behavior, and HRMS/MS spectra. In nontarget analysis, peaks for identification were selected based on distinctive isotope patterns and intensity. The stepwise identification of nontarget compounds was automated by a plausibility check of molecular formulas using the Seven Golden Rules, an exclusion of compounds with presumably low commercial importance and an automated HRMS/MS evaluation. Six suspected and five nontarget chemicals were identified, of which two have not been previously reported as environmental pollutants.
authors.affiliation: UFZ-Helmholtz Centre for Environmental Research, Department Effect-Directed Analysis, Permoserstr. 15, 04318 Leipzig, Germany; RWTH Aachen University, Department of Ecosystem Analyses, Institute for Environmental Research, Worringerweg 1, 52074 Aachen, Germany. Electronic address: christine.hug@ufz.de.
authors.forename: Christine
authors.initials: C
authors.lastname: Hug
authors.forename: Nadin
authors.initials: N
authors.lastname: Ulrich
authors.forename: Tobias
authors.initials: T
authors.lastname: Schulze
authors.forename: Werner
authors.initials: W
authors.lastname: Brack
authors.forename: Martin
authors.initials: M
authors.lastname: Krauss
mesh_terms: D002853:Chromatography, Liquid / Q000379:methods; D004784:Environmental Monitoring / Q000379:methods*; D013058:Mass Spectrometry; D014865:Waste Disposal, Fluid; D062065:Wastewater / Q000737:chemistry* / Q000706:statistics & numerical data; D014874:Water Pollutants, Chemical / Q000032:analysis*
chemical_list: D062065:Wastewater; D014874:Water Pollutants, Chemical
keywords: High resolution mass spectrometry; Nontarget screening; Polar contaminants; Suspect screening; WWTP effluent