LC–high resolution MS in environmental analysis: from target screening to the identification of unknowns

• DOI: 10.1007/s00216-010-3608-9
• Publication Date: 2010-03-15T17:38:58Z
• Authors: Martin Krauss; Heinz Singer; Juliane Hollender
• Keywords: 01 natural sciences; 0104 chemical sciences; 0105 earth and related environmental sciences

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.