Structural Elucidation of Agrochemicals and Related Derivatives Using Infrared Ion Spectroscopy

Matthias J.A. Vink; Fred A.M.G. van Geenen; Giel Berden

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Structural Elucidation of Agrochemicals and Related Derivatives Using Infrared Ion Spectroscopy

机译：Structural Elucidation of Agrochemicals and Related Derivatives Using Infrared Ion Spectroscopy

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Agrochemicals firequently undergo various chemical and metabolic transformation reactions in the environment that often result in a wide range of derivates that must be comprehensively characterized to understand their toxicity profiles and their persistence and outcome in the environment. In the development phase, this typically involves a major effort in qualitatively identifying the correct chemical isomer(s) of these derivatives from the many isomers that could potentially be formed. Liquid chromatography-mass spectrometry and nuclear magnetic resonance (NMR) spectroscopy are often used in attempts to characterize such environment transformation products. However, challenges in confidently correlating chemical structures to detected compounds in mass spectrometry data and sensitivity/selectivity limitations of NMR firequently lead to bottlenecks in identification. In this study, we use an alternative approach, infrared ion spectroscopy, to demonstrate the identification of hydroxylated derivatives of two plant protection compounds (azoxystrobin and benzovindiflupyr) contained at low levels in tomato and spinach matrices. Infrared ion spectroscopy is an orthogonal tandem mass spectrometry technique that combines the sensitivity and selectivity of mass spectrometry with structural information obtained by infrared spectroscopy. Furthermore, IR spectra can be computationally predicted for candidate molecular structures, enabling the tentative identification of agrochemical derivatives and other unknowns in the environment without using physical reference standards.

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《Environmental Science & Technology: ES&T》 |2022年第22期|15563-15572|共10页
作者
Matthias J.A. Vink; Fred A.M.G. van Geenen; Giel Berden;
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作者单位

FELIX Laboratory, Institute for Molecules and Materials, Radboud University, 652SED Nijmegen, the Netherlands;

FELIX Laboratory, Institute far Molecules and Materials, Radboud University, 6S2SED Nijmegen, the Netherlands;

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收录信息美国《科学引文索引》(SCI);美国《工程索引》(EI);美国《生物学医学文摘》(MEDLINE);美国《化学文摘》(CA);
原文格式 PDF
正文语种英语
中图分类环境科学、安全科学;
关键词
infrared ion spectroscopy; mass spectrometry; azoxystrobin; benzovindiflupyr; agrochemicals; transformation products;

Structural Elucidation of Agrochemicals and Related Derivatives Using Infrared Ion Spectroscopy

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