Publication Details

Reference Category Journals
DOI / URL link
Title (Primary) Identification of novel micropollutants in wastewater by a combination of suspect and nontarget screening
Author Hug, C.; Ulrich, N.; Schulze, T.; Brack, W.; Krauss, M.;
Journal Environmental Pollution
Year 2014
Department WANA;
Volume 184
Language englisch;
POF III (all) T32;
Keywords Nontarget screening; Suspect screening; High resolution mass spectrometry; Polar contaminants; WWTP effluent
UFZ wide themes RU2;
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.

ID 14007
Persistent UFZ Identifier http://www.ufz.de/index.php?en=20939&ufzPublicationIdentifier=14007
Hug, C., Ulrich, N., Schulze, T., Brack, W., Krauss, M. (2014):
Identification of novel micropollutants in wastewater by a combination of suspect and nontarget screening
Environ. Pollut. 184 , 25 - 32