两面针化学成分的快速鉴定。通过超高效液相色谱四极杆激发轨道阱质谱法

摘要(中文译文)

两面针（Zanthoxylum nitidum (Roxb.) DC.，ZN）是一种以多种药理活性著称的中药。然而，其化学成分复杂且尚未完全阐明。本研究旨在建立两面针的全面化学轮廓，以促进其药理物质基础的进一步研究。采用超高效液相色谱-四极杆-静电场轨道阱质谱联用技术（UHPLC-Q-Exactive Orbitrap MS）结合数据后处理对两面针提取物中的化学成分进行全面分析。将获得的质谱数据，包括准分子离子峰、碎片离子和保留时间，与文献及标准品进行比对以鉴定化学成分。特征碎片和中性丢失有助于对化合物进行分类并推断其裂解规律。通过对两面针成分的非靶向定性鉴定，共从两面针中鉴定出64种化合物，包括43种生物碱、4种黄酮类、4种苯丙素类及13种其他化合物。其中，8种化合物为首次报道的潜在成分。此外，总结了代表性成分的裂解规律。UHPLC-Q-Exactive Orbitrap MS和数据后处理技术成功实现了对两面针化学成分的快速、全面鉴定。这些发现拓宽了对两面针组成的认识，并为进一步的药理学研究奠定了坚实基础。

Abstract

Zanthoxylum nitidum (Roxb.) DC. (ZN) is a traditional Chinese medicine known for its diverse pharmacological activities. However, its chemical constituents are complex and not fully elucidated. This study aims to establish a comprehensive chemical profile of ZN to facilitate its further research in the pharmacological substance basis. The comprehensive analysis of chemical constituents in the ZN extract was conducted using ultra-high-performance liquid chromatography coupled with quadrupole-exactive orbitrap mass spectrometry (UHPLC-Q-Exactive Orbitrap MS) cooperated with data postprocessing. The obtained MS data, including quasi-molecular ion peaks, fragment ions, and retention times, were compared with the literature and standard substances to identify the chemical constituents. The characteristic fragments and neutral losses contributed to classify the compounds and infer their cleavage rules. Through the nontargeted qualitative identification of ZN constituents, a total of 64 compounds were identified from ZN, comprising 43 alkaloids, four flavonoids, four phenylpropanoids, and 13 others. Among them, eight compounds were newly reported as potential constituents. In addition, the cleavage rules of representative constituents were summarized. The UHPLC-Q-Exactive Orbitrap MS and data postprocessing technology were successfully enabled the rapid and comprehensive identification of the chemical constituents of ZN. These findings broaden the understanding of ZN's composition and establish a solid foundation for further pharmacological research.

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