Currently, there is a growing interest in the study of environmental degradation pathways of organic contaminants such as pesticides, with the objective to better understand their potential risk for environmental systems and living organisms. In this context, DFT (conceptual density functional theory) and predictive methods may systematically be used to simplify and accelerate the elucidation of environmental degradation. We report herein the electrochemical behavior/degradation of the carbendazim (CBZ) fungicide widely used to treat cereal and fruit crops. Oxidative degradation of CBZ was studied using an electrochemical flow-through cell directly coupled to a mass spectrometer for rapid identification of CBZ degradation products. The structural elucidation of CBZ oxidation products was based on retention time, accurate mass, isotopic distribution and fragmentation pattern by using LC-HRMS an LC-HRMS². The most important chemical reactions found to occur in the transformation of CBZ were hydrolysis and hydroxylation. EC-LC-MS and EC-MS analysis has made it possible to highlight the identification of degradation products of CBZ. In addition to previously known transformation products common to those observed during environmental degradation (monocarbomethoxyguanidine, benzimidazole-isocyanate, 2-aminobenzimidazole, hydroxy-2-aminobenzimidazole, hydroxycarbendazim, CBZ-CBZ dimer), two new degradation products were identified in this work: a quinone imine and a nitrenium ion. Electrochemistry mass spectrometry hyphenated techniques represent an accessible, rapid and reliable tool to elucidate the oxidative degradation of CBZ, including reactive degradation products and conjugates.

当前，对诸如农药之类的有机污染物的环境降解途径的研究日益引起人们的兴趣，目的是更好地了解其对环境系统和生物的潜在风险。在这种情况下，可以系统地使用DFT（概念密度泛函理论）和预测方法来简化和加速对环境退化的阐明。我们在此报告了广泛用于治疗谷物和水果作物的多菌灵（CBZ）杀菌剂的电化学行为/降解情况。使用直接连接到质谱仪的电化学流通池研究了CBZ的氧化降解，以快速鉴定CBZ降解产物。CBZ氧化产物的结构解析是基于保留时间，准确的质量，²。发现在CBZ的转化中发生的最重要的化学反应是水解和羟基化。EC-LC-MS和EC-MS分析使强调CBZ降解产物的识别成为可能。除了先前已知的环境降解过程中常见的转化产物（单甲氧基胍，苯并咪唑异氰酸酯，2-氨基苯并咪唑，羟基-2-氨基苯并咪唑，羟基多菌灵，CBZ-CBZ二聚体）外，在这项工作中还发现了两种新的降解产物：醌亚胺和一个ion离子。电化学质谱联用技术是阐明CBZ氧化降解（包括反应性降解产物和结合物）的便捷，快速和可靠的工具。