Phillyrin, a well-known bisepoxylignan, has been shown to have many critical pharmacological activities. In this study, a novel strategy for the extensive acquisition and use of data was established based on UHPLC-Q-Exactive mass spectrometry to analyze and identify the in vivo metabolites of phillyrin and to elucidate the in vivo metabolic pathways of phillyrin. Among them, the generation of data sets was mainly due to multichannel data mining methods, such as high extracted ion chromatogram (HEIC), diagnostic product ion (DPI), and neutral loss filtering (NLF). A total of 60 metabolites (including the prototype compound) were identified in positive and negative ion modes based on intuitive and useful data such as the standard’s cleavage rule, accurate molecular mass, and chromatographic retention time. The results showed that a series of biological reactions of phillyrin in vivo mainly included methylation, hydroxylation, hydrogenation, sulfonation, glucuronidation, demethylation, and dehydrogenation and their composite reactions. In summary, this study not only comprehensively explained the in vivo metabolism of phillyrin, but also proposed an effective strategy to quickly analyze and identify the metabolites of natural pharmaceutical ingredients in nature.

中文翻译：

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基于UHPLC-Q-主动质谱结合多通道数据挖掘的大鼠中费城蛋白代谢物的全面筛选和鉴定。

著名的双环氧木酚素，Phillyrin具有许多关键的药理活性。在这项研究中，基于UHPLC-Q-Exactive质谱技术，建立了一种广泛获取和使用数据的新策略，以分析和鉴定phillyrin的体内代谢物并阐明体内phillyrin的代谢途径。其中，数据集的生成主要归因于多通道数据挖掘方法，例如高提取离子色谱图（HEIC），诊断产物离子（DPI）和中性损失过滤（NLF）。根据直觉和有用的数据（例如标准物的裂解规则，准确的分子质量和色谱保留时间），以正离子和负离子模式鉴定出总共60种代谢物（包括原型化合物）。结果表明，phillyrin在体内的一系列生物学反应主要包括甲基化，羟基化，氢化，磺化，葡糖醛酸化，脱甲基和脱氢及其复合反应。总而言之，这项研究不仅全面地解释了体内 phillyrin的代谢，但也提出了一种有效的策略，可以快速分析和鉴定自然界中天然药物成分的代谢产物。