Extended Suspect and Non-Target Strategies to Characterize Emerging Polar Organic Contaminants in Raw Wastewater with LC-HRMS/MS

Environ Sci Technol. 2015 Oct 20;49(20):12333-41. doi: 10.1021/acs.est.5b03454. Epub 2015 Oct 7.

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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Chromatography, Liquid / methods*
  • Metabolome
  • Organic Chemicals / analysis*
  • Pharmaceutical Preparations / analysis
  • Pharmaceutical Preparations / chemistry
  • Spectrometry, Mass, Electrospray Ionization
  • Surface-Active Agents / analysis
  • Tandem Mass Spectrometry / methods*
  • Wastewater / chemistry*
  • Water Pollutants, Chemical / analysis*

Substances

  • Organic Chemicals
  • Pharmaceutical Preparations
  • Surface-Active Agents
  • Waste Water
  • Water Pollutants, Chemical