目的 采用超高效液相色谱-四极杆-飞行时间串联质谱（UPLC-Q-TOF-MS/MS）整合分子网络（Molecular Networking） 策略对玉叶解毒颗粒的化学成分进行快速分析与鉴定。方法 根据正负离子模式下质谱扫描获取化合物二级质谱数据文件，计算 MS/MS 碎片模式的相似性并创建全球天然产物社会分子网络（GNPS），根据分子网络中相似结构的分子簇对玉叶解毒颗粒中的各大类成分进行快速鉴定。对于在分子网络中未体现的化合物则采用 Agilent Masshunter Qualitative Analysis 工作站中的分子特征提取 （MFE） 功能和中药成分数据库 （TCM-DATA），根据一级、二级质谱数据和相关参考文献进行人工解析鉴定。结果 通过液质分析从玉叶解毒颗粒中共鉴定出 89 个化学成分，其中酚酸类化学成分 22 个，黄酮及其苷类化学成分 21 个，环烯醚萜苷类化学成分 6 个，三萜皂苷类化学成分 28 个，其他类化学成分 12 个。结论 采用 UPLC-Q-TOF-MS/MS整合分子网络技术可对玉叶解毒颗粒进行快速和系统的化学成分识别，为其质量控制和临床应用提供了理论依据，所建立的分子网络能为中药复方成分的快速定性分析提供借鉴。

Objective UPLC-Q-TOF-MS integrated molecular network strategy was used to rapidly analyze and identify the chemical components of Yuye detoxification Particle. Methods The secondary mass spectrometry data of compounds were obtained using mass spectrometry scanning in both positive and negative ion mode. The similarity of MS/MS fragmentation patterns was calculated to create the global natural product social molecular networking（GNPS） platform. The major components in Yuye detoxification Particle were quickly identified according to the molecular clusters with similar structures in GNPS. Manual analysis and identification of other compounds were performed according to the mass fragment ion information of the primary and secondary mass spectrum data and related references by using the molecular feature extraction （MFE） function of Agilent Masshunter Qualitative Analysis workstation and traditional Chinese Medicine composition database （TCM-DATA）. Results A total of 89 compounds in Yuye detoxification Particle were identified by LC-MS，including 22 phenoliacids，21 flavonoids and their glycosides，6 iridoid glycosides，28 triterpenoid saponins and 12 other types of ingredients. Conclusion UPLC-Q-TOF-MS/MS integrated molecular network technology can be used for rapid and systematic identification of chemical components of Yuye detoxification Particle，which provides theoretical basis for its quality control and clinical application. The established molecular network can provide reference for rapid qualitative analysis of components of traditional Chinese medicine compound.

R284.1

湖南省重点研发计划项目 （2021SK2007、2022SK2046） ；芙蓉实验室科技攻关项目 （2023SK2097） ；湖南省自然科学基金项目 （2022JJ80075）