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

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      Publication Details (including relevant citation   information):

      Environmental Science & Technology   49(20):12333–12341 · October 2015

      Abstract:

      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