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Simplifying Agrochemical Residue Testing Through Miniaturized Ion Trap MS and Intuitive Detection and Analysis Software
Scott J Campbell1; John H Moncur1; Caleigh O’Connor2; Vishal Mahale2; Madhuri Gupta2; Subodh Chawan2; Venkat Panchagnula2
1SpectralWorks Ltd., Runcorn, United Kingdom; 2MassTech Inc., Columbia, MD
First presented 74th ASMS Conference, June 2026, San Diego, USA.
Background
•Triazine herbicides are the most widely used herbicide in the United States. Triazines are used heavily in apple orchards and corn and soybean fields.
•Triazines disrupt photosynthesis of broadleaf weeds but are poorly absorbed by plants and soil. The majority of triazines end up in water runoff and, eventually, the ocean.
•Atrazine, a common triazine herbicide, has been implicated as an endocrine and ecosystem disruptor and possible carcinogen.
•To address the need for rapid, accessible screening tools to establish food and water safety, we have implemented a small-footprint mass spectrometer platform with intuitive library matching software for confident detection and identification of atrazine.
•Water and apple juice matrices were chosen for atrazine detection testing.
Methods
•Atrazine standards from PESTANAL® (Sigma PN 45330).
•LCMS-grade solvents from Supelco (Millipore Sigma), apple juice sourced from local supermarket.
•Atrazine was spiked in water at 1ug/mL and apple juice at 25 ug/mL then diluted with water to a final atrazine concentration of 2.5ug/mL.
•Samples were analyzed using the MT Explorer 30 ion trap mass spectrometer (MassTech Inc., Columbia, MD) operated in full-scan MS and MS/MS modes for analysis. Instrument operation and library creation for screening compound confirmation. were managed using AnalyzerPro XD (SpectralWorks Ltd, Runcorn, UK).
Results and Discussion
•Combining MS and MS/MS library matches into a single confidence score strengthens compound identification by integrating complementary molecular and structural evidence.
•Expected [M+2] peak from chlorine isotope present.
•MS/MS products ions observed: m/z 216 à 174, 132.
•Agreement between MS1 and MS/MS data reduces false identifications and provides a clearer, more reliable confidence metric for high-throughput workflows.
•No atrazine was found in the blanks or apple juice samples. Atrazine was detected in all other samples ranging from 93.1 to 98.8% confidence.
•The MTE30 coupled to an all-in-one software for instrument control, library creation, and data handling empowers users of all experience levels to confidently detect and identify triazine herbicides such as atrazine from water and beverage matrices.
•The success of this platform warrants further investigation into the limit of detection and identification of atrazine in more complex matrices.
References
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Figure 6. Fragmentation schemes of metribuzin. (n.d.). ResearchGate. Retrieved May 20, 2026, from https://www.researchgate.net/figure/Fragmentation-schemes-of-metribuzin_fig6_259644781
Fragmentation of atrazine (m/z 216) and the proposed structure of m/z… (n.d.). ResearchGate. Retrieved May 20, 2026, from https://www.researchgate.net/figure/Fragmentation-of-atrazine-m-z-216-and-the-proposed-structure-of-m-z-96-found-also-in_fig6_282871845
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Zhang, Z., Feng, Y., Wang, W., Ru, S., Zhao, L., Ma, Y., Song, X., Liu, L., & Wang, J. (2024). Pollution level and ecological risk assessment of triazine herbicides in Laizhou Bay and derivation of seawater quality criteria. Journal of Hazardous Materials, 477, 135270. https://doi.org/10.1016/j.jhazmat.2024.135270
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