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目的 利用超高效液相色谱-高分辨质谱(UPLC-HRMS)结合特征分子网络(FBMN)策略，对羊耳菊(Inula cappa)提取液中的化学成分进行全面解析。方法 采用Acquity UPLC BEH C18反相色谱柱，以乙腈和0.1%甲酸-水溶液为流动相进行梯度洗脱，在正负离子模式下获取质谱数据，并在全球天然产物社会分子网络(GNPS)平台构建FBMN。通过结合GNPS平台提供的参考图谱，综合比对化合物的精确分子质量、特征碎片离子和色谱保留时间，并参考相关文献及数据库资料，实现对化学成分的准确鉴定。结果 从羊耳菊提取物中共鉴定69个化学成分，包括有机酸类、倍半萜类、酚类、糖苷类等多种结构类型。同时构建的分子网络直观展示了相关化合物的聚类分布与结构关联，使化学成分特征更加清晰。结论 本研究建立的UPLC-MS联合GNPS-FBMN的策略，可高效解析羊耳菊复杂化学成分，为阐明羊耳菊的物质基础及其药理作用研究提供技术支撑。
Abstract：Objective To comprehensively characterize the chemical components of Inula cappa extract with ultra-performance liquid chromatography coupled with high-resolution mass spectrometry(UPLCHRMS) and a feature-based molecular networking(FBMN). Methods The Acquity UPLC BEH C18 reversed-phase column was used with a gradient elution of acetonitrile and 0.1% formic acid in water. MS/MS data were acquired in both positive and negative ion modes, and FBMN was constructed on the global natural products social molecular networking(GNPS) platform. The components were identified by matching accurate molecular mass, characteristic fragment ions, and chromatographic retention time with the reference spectra provided by the GNPS platform, combined with information from relevant literatures and databases. Results Totally 69 compounds were identified from the Inula cappa extract, including organic acids, sesquiterpenes, phenols, glycosides, and others. The established molecular network provided an intuitive visualization of compound clustering and structural relationships, thereby clarifying the chemical profile of the extract. Conclusion UPLC-HRMS in combination with GNPS-FBMN offers an efficient and comprehensive approach for elucidating the complex chemical compositions in Inula cappa, providing a foundation for further studies on its material basis and pharmacological activities.
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基本信息:
中图分类号:R284.1
引用信息:
[1]成孟华,郑传奎,杨桂英,等.基于UPLC-HRMS和特征分子网络技术快速鉴定羊耳菊提取液化学成分[J].中南药学().
基金信息:
昭通卫生职业学院2025年度校级课题(No.202536)
2026-07-09
2026-07-09
2026-07-09