LC/Q-TOF Workflows for Comprehensive Micropollutant Analysis

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.

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