Identification of novel micropollutants in wastewater by a combination of suspect and nontarget screening

被引:194
作者
Hug, Christine [1 ,2 ]
Ulrich, Nadin [1 ]
Schulze, Tobias [1 ]
Brack, Werner [1 ]
Krauss, Martin [1 ]
机构
[1] UFZ Helmholtz Ctr Environm Res, Dept Effect Directed Anal, D-04318 Leipzig, Germany
[2] Rhein Westfal TH Aachen, Dept Ecosyst Anal, Inst Environm Res, D-52074 Aachen, Germany
关键词
Nontarget screening; Suspect screening; High resolution mass spectrometry; Polar contaminants; WWTP effluent; IONIZATION-MASS-SPECTROMETRY; PERFORMANCE LIQUID-CHROMATOGRAPHY; SOLVATION ENERGY RELATIONSHIPS; HYDROGEN/DEUTERIUM EXCHANGE; TRANSFORMATION PRODUCTS; EMERGING CONTAMINANTS; ORGANIC CONTAMINANTS; FRESH-WATER; US STREAMS; PHARMACEUTICALS;
D O I
10.1016/j.envpol.2013.07.048
中图分类号
X [环境科学、安全科学];
学科分类号
08 ; 0830 ;
摘要
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. (C) 2013 Elsevier Ltd. All rights reserved.
引用
收藏
页码:25 / 32
页数:8
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