Publication Details (including relevant citation information):
This work describes the development and application of an integrated workflow based on liquid chromatography coupled to a quadrupole-time-of-flight mass spectrometer (LC-QTOF-MS) to detect and identify suspect and unknown contaminants in Greek wastewater. Tentative identifications were based on several evaluation criteria including mass accuracy, isotopic pattern, plausibility of the chromatographic retention time and MS/MS spectral interpretation (comparisons with MS databases, in silico fragmentation). Moreover, new specific strategies for the identification of metabolites were applied to obtain extra confidence including the comparison of the diurnal and/or weekly concentration trends of the metabolite and the parent compound and the complimentary use of HILIC. Thirteen out of 284 metabolites of an in-house metabolite database of pharmaceuticals and nicotine were tentatively identified in influent samples from Athens and seven were finally confirmed with reference standards. Thirty four non-target 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 non-targets, these compounds were studied in detail through retrospective analysis.
Address (URL): http://pubsdc3.acs.org/doi/10.1021/acs.est.5b03454