LC–high resolution MS in environmental analysis: from target screening to the identification of unknowns
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This article provides an overview of the state-of-the-art and future trends of the application of LC–high resolution mass spectrometry to the environmental analysis of polar micropollutants. Highly resolved and accurate hybrid tandem mass spectrometry such as quadrupole/time-of-flight and linear ion trap/orbitrap technology allows for a more reliable target analysis with reference standards, a screening for suspected analytes without reference standards, and a screening for unknowns. A reliable identification requires both high resolving power and high mass spectral accuracy to increase selectivity against the matrix background and for a correct molecular formula assignment to unknown compounds. For the identification and structure elucidation of unknown compounds within a reasonable time frame and with a reasonable soundness, advanced automated software solutions as well as improved prediction systems for theoretical fragmentation patterns, retention times, and ionization behavior are needed.
KeywordsHigh resolution mass spectrometry Mass accuracy Polar organic compounds Non-target screening Resolving power
We thank Thomas Bucheli, Andreas Gerecke, Damian Helbling, and two anonymous reviewers for helpful comments concerning this manuscript.
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