基于UHPLC Q-Exactive Orbitrap MS^(n)和分子网络技术的喉咽清口服液化学成分快速鉴定  

Rapid Identification of Components in Houyanqing Oral Liquid by UHPLC Q-Exactive Orbitrap MS^(n) and Molecular Networking

作　　者：权建野 彭娟[1] 孙健[1] 范斌[1] 李震 王雄龙 周华荣 王春国[4] 陈鹏 QUAN Jianye;PENG Juan;SUN Jian;FAN Bin;LI Zhen;WANG Xionglong;ZHOU Huarong;WANG Chunguo;CHEN Peng(Experimental Research Center,China Academy of Chinese Medical Sciences,Beijing 100700,China;Hunan Key Laboratory of Complex Action Analysis of Traditional Chinese Medicine,Yongzhou 425006,China;Hunan Engineering Technology Research Center for Anti-infection Traditional Chinese Medicine,Yongzhou 425006,China;Beijing University of Chinese Medicine,Beijing 100029,China)

机构地区：[1]中国中医科学院医学实验中心,北京100700 [2]湖南省中成药复杂作用解析重点实验室,湖南永州425006 [3]湖南省抗感染中药工程技术研究中心,湖南永州425006 [4]北京中医药大学,北京100029

出　　处：《中国现代中药》2025年第3期472-487,共16页Modern Chinese Medicine

基　　金：中央级公益性科研院所业务费专项(ZZ2019010);国家自然科学基金面上项目(82274224)。

摘　　要：目的:建立超高效液相色谱-静电场轨道阱组合式高分辨质谱法(UHPLC Q-Exactive Orbitrap MS^(n))和分子网络整合策略的中药复方化学成分快速分析方法,对喉咽清口服液中化学成分进行快速鉴定。方法:采用UHPLC Q-Exactive Orbitrap MS^(n)对喉咽清口服液及12个对照品进行数据采集和质谱裂解行为研究,计算二级碎片(MS/MS)模式的相似性并创建全球天然产物社会分子网络(GNPS),结合对照品的质谱裂解规律、高分辨率的一级和二级质谱数据对分子网络中具有相似结构的分子簇及主要化合物的结构进行确证。结果:在喉咽清中共鉴定出114个化学成分,其中甾体和三萜皂苷类化合物27个、黄酮类化合物28个、苯乙醇苷类化合物14个、酚酸类化合物17个、倍半萜类及环烯醚萜类化合物15个、生物碱和木脂素等其他类化合物13个。结论:研究结果可为喉咽清口服液进一步的质量控制、药效物质和作用机制研究、深度开发、中药大品种培育等提供参考数据,所建立的UHPLC Q-Exactive Orbitrap MS^(n)和分子网络整合策略可为中药复方成分的快速定性分析提供借鉴。Objective:To establish a method for rapid identification of chemical components in Houyanqing oral liquid by combining ultra-high performance liquid chromatography-electrostatic field orbitrap mass spectrometry(UHPLC Q-Exactive Orbitrap MS^(n))and molecular networking.Methods:Mass spectrometry data of Houyanqing oral liquid and 12 reference substances were collected by UHPLC Q-Exactive Orbitrap MS^(n) and used for investigation of fragmentation behaviors.The Global Natural Product Social(GNPS)molecular network was built according to the similarity of MS/MS fragmentation patterns.Further,the molecular clusters with similar structures in the molecular network and the main compounds of Houyanqing oral liquid were identified based on the fragmentation patterns of reference substances and the high-resolution MS and MS/MS data.Results:A total of 114 components were identified from Houyanqing oral liquid,including 27 steroids and triterpenoid saponins,28 flavonoids,14 phenylethanoid glycosides,17 phenolic acids,15 sesquiterpenoids and iridoids,and 13 other compounds such as alkaloids and lignans.Conclusion:This study provides reference data for the quality control,the study about the material basis and mechanism,and further development of Houyanqing oral liquid as well as the cultivation of traditional Chinese medicine.The strategy combining UHPLC Q-Exactive Orbitrap MS^(n) and GNPS gives insights into the rapid qualitative analysis of chemical components in Chinese medicine compound prescriptions.

关 键 词：喉咽清口服液 超高效液相色谱-静电场轨道阱组合式高分辨质谱法 分子网络 化学成分 结构鉴定 

分 类 号：R286[医药卫生—中药学]