摘要
目的:建立高分辨质谱(HR-MS)和分子网络整合策略的中药复杂化学成分快速分析方法,对清心解瘀颗粒中化学成分进行系统分析。方法:采用超高效液相色谱-静电场轨道阱组合式高分辨质谱联用(UHPLC-QExactive Orbitrap MS)对清心解瘀颗粒及其中的11种对照品进行质谱数据采集和裂解行为研究,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),根据对照品的质谱裂解规律,以及高分辨质谱一级和二级质谱数据对分子网络中结构相似的分子簇及清心解瘀颗粒中主要的化合物类别的结构进行确证。结果:在清心解瘀颗粒中共鉴定出155种化学成分,其中皂苷类化合物26种,二萜醌等丹参酮类化合物21种,丹酚酸类化合物32种,生物碱类化合物19种,黄酮类化合物44种,藁本内酯、川芎内酯等其他类化合物13种。结论:该研究可为清心解瘀颗粒进一步的质量控制、药效物质及药效机制研究等提供参考数据,所建立的HR-MS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 Qingxin Jieyu Granules by combining high resolution mass spectrometry(HR-MS)and global natural products society(GNPS)molecular networking.Methods:Mass spectrometry data of Qingxin Jieyu Granules and 11 reference substances were collected with ultrahigh performance liquid chromatography-electrostatic field Orbitrap MS(UHPLC-Q-Exactive Orbitrap MS)and were used for cracking behavior investigations.GNPS molecular network was built according to the similarity of MS/MS fragmentation pattern.Further,the main compound classes of Qingxin Jieyu Granules were identified and shown as cluster-nodes in the molecular network.Results:By applying the strategy of combining HR-MS and molecular network analysis,a total of 155 components were identifed from Qingxin Jieyu Granules,including 26 saponins,21 diterpenoid quinones,32 salvianolic acids,19 alkaloids,44 flavonoids,and 13 other compounds such as ligustilide and ligustrolactone.Conclusion:In this study,a strategy combining HR-MS and GNPS is built up for rapid qualitative analysis of traditional Chinese medicine compound components.Moreover,we provide the reference data for quality control of Qingxin Jieyu Granules as well as its pharmacodynamic study about the material basis and mechanism.
作者
权建野
杨琳
邓欣祺
王春国
孔艳
陈鹏
彭娟
王雪
杜天依
陈畅
王化龙
高铸烨
QUAN Jianye;YANG Lin;DENG Xinqi;WANG Chunguo;KONG Yan;CHEN Peng;PENG Juan;WANG Xue;DU Tianyi;CHEN Chang;WANG Hualong;GAO Zhuye(Experimental Research Center,China Academy of Chinese Medical Sciences,Beijing 100700,China;National Clinical Research Center for Chinese Medicine Cardiology,Xiyuan Hospital,China Academy of Chinese Medical Sciences,Beijing 100091,China;Institute of Chinese Materia Medica,China Academy of Chinese Medical Sciences,Beijing 100700,China;Beijing University of Chinese Medicine,Beijing 100029,China;Jiangyin Tianjiang Pharmaceutical Co.,Ltd.,Jiangyin 214400,China)
出处
《中华中医药杂志》
CSCD
北大核心
2023年第12期5709-5722,共14页
China Journal of Traditional Chinese Medicine and Pharmacy
基金
国家“重大新药创制”科技重大专项(No.2019ZX09201005-002-006)
中国中医科学院科技创新工程项目(No.CI2021A00916)
国家自然科学基金项目(No.82274508)。
