Combined use of liquid chromatography triple quadrupole mass spectrometry and liquid chromatography quadrupole time-of-flight mass spectrometry in systematic screening of pesticides and other contaminants in water samples

As a suitable way for routine screening of pesticides and control of other organic contaminants in water, the combination of liquid chromatography triple quadrupole tandem mass spectrometry (LC–QqQ-MS/MS) and liquid chromatography–hybrid quadrupole time-of-flight mass spectrometry (LC–QTOF-MS) has been applied to the analysis of 63 surface and waste water samples after conventional solid-phase extraction (SPE). The extracts were screened for 43 pesticides or degradation products by LC–QqQ-MS/MS achieving limits of detection (LOD) ranged from 0.04 to 2 ng L−1. Of the 43 selected pesticides, 33 were detected in water samples. The ESI–QTOF MS instrument was run using two simultaneous acquisition functions with low and high collision energy (MSE approach) and acquiring the full mass spectra. A home-made database containing more than 1100 organic pollutants was used for substance identification. Around 250 of these compounds were available at the laboratory as reference standards. Five pesticides and 3 of their degradation products, different to those selected in the QqQ method, were detected by QqTOF-MS. Thirteen pharmaceuticals and two drugs of abuse were also identified in the samples. In practice, the sample preparation proved to be suitable for both techniques and for a wide variety of substances with different polarity. Mutual confirmation and evidence of co-occurrence of several other organic contaminants were the main advantages of the combination of both techniques.

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► HPLC–QqQ-MS/MS combined with UPLC–QTOF MS to screen pesticides.
► LC–QqQ-MS/MS was validated to determine 43 pesticide residues.
► UPLC–QTOF MS identify several family compounds by searching in a home-made database containing more than 1100 organic pollutants.
► Waste and surface samples were successfully analyzed using the developed method.