Comparing mass, retention time and tandem mass spectra as criteria for the automated screening of small molecules in aqueous environmental samples analyzed by liquid chromatography/quadrupole time-of-flight tandem mass spectrometry.

Rationale: The adoption of database screening using high-resolution liquid chromatography/mass spectrometry data is promising as a river water monitoring and surveillance tool but depends on the ability to perform reliable data processing on a large number of samples in a unified workflow. Strategies to minimize errors have been proposed but automated procedures are rare.

Methods: High-resolution LC/ESI-QTOFMS/MS in data-dependent MS acquisition mode was performed for the analysis of surface water samples by direct injection.