An electrochemistry coupled to online quadrupole time-of-flight tandem mass spectrometry (EC/Q-TOF/MS) was applied to investigate the oxidative transformation and metabolic pathway of five phenolic acids in Danshen sample. Simulation of the phase I oxidative metabolism was carried out in an electrochemical reactor equipped with a glassy carbon working electrode. The phase II reactivity of the generated oxidative products towards biomolecules (such as glutathione) was investigated by ways of covalent adduct formation experiments. The results obtained by EC/MS were compared with well-known in vitro studies by conducting rat liver microsome incubations. Structures of the electrochemically produced metabolites were identified by accurate mass measurement and previously results in vivo metabolites. It was indicated that the electrochemical oxidation was in good accordance with similar products found in vivo experiments. In conclusion, this work confirmed that EC/Q-TOF/MS was a promising analytical tool in the prediction of metabolic transformations of functional foods.

中文翻译：

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电化学结合四极杆飞行时间串联质谱分析电化学分析丹参中典型酚类化合物的氧化代谢。

电化学结合在线四极杆飞行时间串联质谱（EC / Q-TOF / MS）用于研究丹参样品中五种酚酸的氧化转化和代谢途径。在配备有玻璃碳工作电极的电化学反应器中进行I相氧化代谢的模拟。通过共价加合物形成实验研究了生成的氧化产物对生物分子（如谷胱甘肽）的II期反应性。通过进行大鼠肝微粒体孵育，将EC / MS获得的结果与众所周知的体外研究进行了比较。电化学产生的代谢物的结构通过精确的质量测量进行鉴定，并事先在体内产生代谢物。结果表明，电化学氧化与体内实验中发现的类似产物相吻合。总之，这项工作证实了EC / Q-TOF / MS是预测功能性食品代谢转化的有前途的分析工具。