The presence of emerging contaminants (pharmaceuticals, personal care products, illicit drugs) in waters is a matter of current concern. They can reach the aquatic environment due to the inability of water treatment plants to remove them completely. Monitoring these contaminants in waters is an analytical challenge as samples may contain a huge number of compounds of very different physico-chemical properties. Target quantitative methods (e.g LC-MS/MS or GC-MS/MS) are commonly applied to this aim. However, these methods are focused on a limited number of analytes, and therefore other pollutants that might be present in samples and remain unknown for the analyst. On the contrary, LC-HR MS, e.g. using Orbitrap or TOF analyzers, has great potential for detection and identification of a large number of organic contaminants. Accurate-mass full-spectrum acquisition data provided by HR MS allow searching the analytes after data acquisition, and easily increase the number of contaminants investigated. Also, the frequent method update and retrospective analysis at any time is feasible without additional sample analysis.  In this work, a wide-scope screening of more than 600 emerging contaminants, focused on illicit drugs and pharmaceuticals, has been made in surface waters from Colombia. After a simple SPE step, analyses were made by UHPLC-QTOF under MSE mode (simultaneous acquisition of mass spectra at low and high collision energy). The compounds most frequently found were cocaine and its main metabolite benzoylecgonine, lincomycin, carbamazepine and two metabolites of metamizole, 4-acetylamino-antipyrine and 4-formylamino-antipyrine. Accurate-mass measurements and the information provided by MSE on the presence of the (de)protonated molecule and fragment ions allowed the identification of the compounds detected, even without reference standards being available (tentative identification). The number of potential positives could be reduced by using additional tools such as retention time prediction or accurate-mass filtering.

Screening of illicit and licit drugs in waters from Colombia making use of liquid chromatography-hybrid quadrupole-time-of-flight mass spectrometry

248th National Meeting (2014)

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