LC/Q-TOF Workflows for Comprehensive Micropollutant Analysis Targeted Quantification, Suspect Screening, and Unknown Compound Identification

This application note presents three complementary LC/Q-TOF workflows designed to provide comprehensive analysis of micropollutants in surface waters: • Targeted quantification • Suspect screening with and without MS/MS spectra • Unknown compound identification The first two workflows rely on the Agilent All Ions MS/MS accurate mass capabilities of the Agilent LC/Q-TOF system, Agilent MassHunter Qualitative Analysis software, and Agilent Personal Compound Database and Libraries (PCDLs) to detect and confirm compound identities, with or without reference standards. Agilent Molecular Structure Correlator (MSC) software is shown to aid in the identification of unknown compounds, in this case transformation products (TPs). The targeted quantification workflow was validated using 32 reference standards. The workflow detected and quantified 25 compounds in at least one of the 51 surface water samples tested. The suspect screening workflow generated an expanded list of 85 possible pollutants, of which 73 were subsequently positively identified with an authentic standard (67 compounds) or by matching MS/MS spectra (six compounds). The unknown compound identification workflow identified five TPs that had not been identified using the targeted quantification or suspect screening workflows.