Analysis of Triazine Herbicides in Drinking Water Using LC-MS/MS and TraceFinder Software

Significance of the topic

Ensuring the safety of drinking water is critical due to potential contaminants like triazine herbicides. These compounds are widely used in agriculture and can persist in environmental waters at trace levels. Reliable, sensitive, and efficient analytical methods are essential for monitoring regulatory compliance and protecting public health.

Objectives and Study Overview

This study demonstrates the application of Thermo Scientific TraceFinder software combined with an online preconcentration LC-MS/MS workflow to quantify eleven triazine herbicides in drinking water. The goal was to streamline routine analysis, achieve sub-pg/mL detection limits, and simplify method development through a comprehensive compound datastore.

Used Instrumentation

• Thermo Scientific TSQ Quantum Access MAX triple quadrupole MS with ESI source
• Thermo Scientific Surveyor Plus LC pump (sample loading)
• Thermo Scientific Accela UHPLC pump (analytical elution)
• Thermo Scientific Equan online sample enrichment system
• HTC-PAL autosampler with 20 mL loop
• Hypersil GOLD loading column (20 × 2.1 mm, 12 μm)
• Hypersil GOLD analytical column (50 × 2.1 mm, 3 μm)
• Thermo Scientific TraceFinder software

Methodology

Water samples were acidified with 0.1% formic acid and spiked with triazine standards at 0.1–10 pg/mL. Online preconcentration involved sequential 5 mL syringe fills into a 20 mL loop, followed by back-flush transfer onto the analytical column. Separation used a binary UHPLC gradient, and detection employed SRM transitions selected from the TraceFinder Compound Datastore. No additional compound optimization was required. MS parameters included positive ion mode at 4000 V, 380 °C transfer tube, nitrogen sheath and auxiliary gases, and 0.7 Da resolution.

Main Results and Discussion

Calibration exhibited excellent linearity (R2 between 0.992 and 0.9995) across all analytes, with negligible carryover after 20 mL injections. One commercial drinking water sample contained 0.24 pg/mL atrazine, while a diet soda and other samples were below detection limits. Reproducibility at 1 pg/mL showed %RSDs under 12% for 1, 5, and 20 mL injections. TraceFinder’s automated data review provided rapid peak integration, flagging of outliers, and streamlined reporting.

Benefits and Practical Applications

• Sub-ppt sensitivity for trace-level herbicide detection
• Reduced sample preparation time and costs versus solid-phase extraction
• Robust online preconcentration for large-volume injections
• Simplified method development using a prebuilt compound library
• Automated flagging and customizable reporting to support QA/QC workflows

Future Trends and Possibilities

Expanding the compound datastore and integrating high-resolution mass spectrometry could extend applications to emerging contaminants. Advances in automation, cloud-based data sharing, and machine learning for chromatographic deconvolution will further enhance analytical throughput and data quality in environmental monitoring.

Conclusion

The combination of online preconcentration LC-MS/MS and TraceFinder software offers a rapid, sensitive, and user-friendly solution for monitoring triazine herbicides in drinking water. This approach delivers robust sub-ppt quantitation, minimal carryover, and automated data workflows, enabling high-throughput environmental analysis with minimal method development overhead.