Potential of liquid chromatography/time-of-flight mass spectrometry for the determination of pesticides and transformation products in water

Until now, time-of-flight (TOF) mass analysers have only been very rarely used in pesticide residue analysis (PRA) of water samples. However, the inherent characteristics of TOF MS make these analysers well-suited to this field, mainly for qualitative purposes. Thus, the high sensitivity obtained from full-scan acquisition in comparison to other MS analysers and the high resolution of TOF MS suggest its suitability for screening purposes; it also increases the multiresidue capabilities of methods based on it and decreases the chance of recording false positives. Although these characteristics can also be helpful for quantification, confirmation and elucidation, some limitations on the use of TOF for these purposes have been observed. These limitations are more noticeable when dealing with samples containing very low analyte concentrations, which is the normal situation for PRA in water. The use of hybrid quadrupole–time-of-flight instruments (QTOF) minimises the limitations of TOF, facilitating the simultaneous detection and unequivocal confirmation of pesticides found in the sample. Additionally, the acquisition of accurate product ion full-scan mass spectra can help to elucidate the structures of unknown compounds. In this paper, the potential of TOF and QTOF hyphenated to liquid chromatography for PRA in water is explored, emphasizing both the advantages and limitations of this approach for screening, quantification, confirmation and elucidation purposes. Emphasis is placed on the determination of polar pesticides and transformation products—the analytes that fit well with LC–API–(Q)TOF MS technology.