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Article

Characterization of MS/MS Product Ions for the Differentiation of Structurally Isomeric Pesticides by High-Resolution Mass Spectrometry

US Department of Agriculture, Agricultural Research Service, Eastern Regional Research Center, 600 East Mermaid Lane, Wyndmoor, PA 19038, USA
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Author to whom correspondence should be addressed.
Toxics 2018, 6(4), 59; https://doi.org/10.3390/toxics6040059
Received: 19 September 2018 / Accepted: 27 September 2018 / Published: 2 October 2018
(This article belongs to the Special Issue Analysis of Chemical Contaminants in Food)
Structural isomeric pesticides are used in agriculture and may be challenging to differentiate for accurate identification in pesticide monitoring programs. Due to structural similarity, isomeric pesticides are difficult to separate chromatographically, and thus, their accurate identification may rely solely on mass spectrometric analysis (MS). In this study, we challenged the ability of high-resolution quadrupole-orbitrap (Q-Orbitrap) mass spectrometry to produce and evaluate the tandem mass spectrometry (MS/MS) product ions for the selected five pairs of isomeric pesticides from different classes: Pebulate and vernolate, methiocarb and ethiofencarb, uniconazole and cyproconazole, sebuthylazine and terbuthylazine, and orbencarb and thiobencarb. The use of Q-Orbitrap instrument with a mass error <3 ppm allowed proposed elucidation of the product ion structures with consideration of the ion formulae, data interpretation, and literature searches. Product ions unique to pebulate, vernolate, methiocarb, ethiofencarb, and uniconazole were observed. Elucidation of the observed MS/MS product ion structures was conducted, and the fragmentation pathways were proposed. This information is valuable to increase selectivity in MS/MS analysis and differentiate isomeric pesticides, and thereby reduce the rates of false positives in pesticide monitoring programs. View Full-Text
Keywords: high-resolution mass spectrometry; Orbitrap; structure elucidation; pesticide residue analysis high-resolution mass spectrometry; Orbitrap; structure elucidation; pesticide residue analysis
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MDPI and ACS Style

Nuñez, A.; Sapozhnikova, Y.; Lehotay, S.J. Characterization of MS/MS Product Ions for the Differentiation of Structurally Isomeric Pesticides by High-Resolution Mass Spectrometry. Toxics 2018, 6, 59. https://doi.org/10.3390/toxics6040059

AMA Style

Nuñez A, Sapozhnikova Y, Lehotay SJ. Characterization of MS/MS Product Ions for the Differentiation of Structurally Isomeric Pesticides by High-Resolution Mass Spectrometry. Toxics. 2018; 6(4):59. https://doi.org/10.3390/toxics6040059

Chicago/Turabian Style

Nuñez, Alberto, Yelena Sapozhnikova, and Steven J. Lehotay 2018. "Characterization of MS/MS Product Ions for the Differentiation of Structurally Isomeric Pesticides by High-Resolution Mass Spectrometry" Toxics 6, no. 4: 59. https://doi.org/10.3390/toxics6040059

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