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Importance of Environmental Contaminant Analysis

Analytical monitoring of water, soil, and industrial discharges is critical to track pharmaceuticals, emerging contaminants such as per- and polyfluoroalkyl substances (PFAS), flame retardants (PBDEs), pesticides, and industrial dyes. These pollutants often occur at trace to ultra-trace levels, exhibit endocrine-disrupting activity, and persist in the environment.

Objectives and Study Overview

This work presents methods that combine solid-phase extraction (SPE), liquid chromatography tandem mass spectrometry (LC/MS/MS), time-of-flight mass spectrometry (LC/Q-TOF), and gas chromatography approaches (GC/MS/MS, GC/ECD, GC/ICP-MS) to achieve high sensitivity, excellent linearity, and confident compound identification in complex matrices.

Methodologies and Instrumentation

• SPE or solvent extraction followed by LC separation on high-resolution columns (ZORBAX Extend-C18, C18 ZORBAX RRHT, or HILIC).
• LC/MS/MS with triple quadrupole (Agilent 6410/6410A QQQ) in multiple reaction monitoring (MRM) for targeted quantitation of pharmaceuticals and flame retardants; optimized fragmentor and collision energies yield confirmation ions for improved specificity.
• LC/Q-TOF (Agilent 6510/6520) for full-scan accurate mass screening, formula generation, and MS/MS structural elucidation of known and unknown compounds using Molecular Feature Extractor and Mass Profiler software.
• GC/MS/MS and GC/ECD/ICP-MS methods on Agilent 1200 GC 7890 GC coupled to QQQ or 5973/5975 inert MSD for high-molecular-weight PBDE congeners, with Ultra Inert DB-XLB or Ultra Inert DB-5ms columns for improved peak shape and thermal stability.

Main Results and Discussion

• Pharmaceuticals (19 ESI+ and 11 ESI− compounds) quantified down to 1 pg on column with RSDs < 15% and linearity > 0.99 across three orders of magnitude.
• PFAS analysis (PFOA/PFOS) achieved detection limits as low as 9 fg/μL on column with linearity > 0.997 and reproducibility of 5.5% RSD.
• PBDE mixtures (tri- through deca-BDE) resolved in < 20 min via GC/MS, GC/ECD, and GC/ICP-MS, with detection down to 100 ppt; MassHunter SIM methods provide selectivity for high-bromine congeners.
• LC/Q-TOF screening of environmental samples (imidacloprid, manool, dyes) demonstrated mass accuracy < 3 ppm, robust MS/MS confirmation, and comprehensive feature extraction for known and unknown targets.

Practical Applications and Benefits

• High sensitivity and low limits of detection for environmental monitoring of drinking water, surface water, and industrial effluents.
• Targeted quantitation and non-targeted screening in a single LC/Q-TOF workflow to capture known contaminants, metabolites, and novel compounds.
• Reliable identification of PBDE isomers and emerging endocrine disruptors using ultra-inert GC columns and advanced mass spectrometry.

Future Trends and Possibilities

Advancing high-resolution MS, data-mining algorithms, and integrated standardized workflows will further facilitate suspect and non-target screening, multiresidue analyses, and real-time monitoring.

Conclusion

Agilent’s suite of LC and GC mass spectrometry solutions, combined with robust sample prep and advanced software (Molecular Feature Extractor, Mass Profiler), provides a comprehensive platform for sensitive, accurate, and reliable environmental contaminant analysis.