UPLC-Q-TOFMSE技术结合UNIFI数据库筛查方法快速分析巴戟天化学成分

摘要

采用UPLC‐Q‐TOF MSE技术结合UNIFI数据库筛查方法对巴戟天中的化学成分进行了快速鉴定。对于已知化合物，利用其名称、分子式、结构式等信息补充完善UNIFI数据库，进行数据筛查，依据其精确分子质量、特征离子、中性丢失、MS／MS裂解规律、色谱保留行为等信息，结合对照品信息和文献报道等对其进行验证；对于未知成分，根据其精确分子质量、质谱裂解碎片、色谱保留行为以及已知同类化合物的特征碎片，对其进行结构表征。本实验共鉴定出110个化合物，包括8个寡糖类、12个环烯醚萜类、58个蒽醌类化合物和32个其他类化合物；推断出8个未知化合物，包括1个有机酸、2个苷类化合物、5个环烯醚萜类成分，其中4个是潜在的新化合物，另外4个为巴戟天中首次发现的化合物。该方法可对巴戟天药材中的化学成分进行快速、全面的分析，为巴戟天药材的质量控制和药效物质基础研究奠定基础。%Liquid chromatography coupled with high resolution mass spectrometry (LC‐HRMS) was widely used for the identification of components from traditional Chinese medicine (TCM) ,but the characterization of the unknown compounds was still a great challenge currently .Therefore ,there is an urgent need to establish a strategy for rapid and comprehensive identification of chemical ingredients in TCMs .In this study ,a mul‐tiple ingredients identification strategy was proposed based on the UPLC‐Q‐TOF MSE coupled with the UNIFI informatics platform .This method includes three steps :the first step was to set up an in‐house library based on the literature to complement the UNIFI database .The second step was to screen and verify the known ingredients from raw data .The peaks were screened preliminarily by UNIFITM platform based on the in‐house database .For the know n compounds ,based on the accurate mass ,fragment ions ,neutral losses , retention behaviors , reference standards , previous reports , the compounds were validated furtherly .The last step was to identify or characterize the chemical structures of the potential novel components with similar MS fragmentation pattern of the identified ingredients .The possible molecular formula was obtained by the accurate mass . The candidate compounds were obtained by the online database possible structure was verified by “Fragment match” function and characteristic frag‐ments .This strategy was successfully applied to identify and deduct components of Morinda officinalis How .. A total of 110 chemical components are identified from Morinda officinalis How .,including 8 oligosaccharides ,12 iridoids ,58 anthraquino‐nes and 32 other compounds .8 components are tentatively characterized ,including 5 iridoids ,2 glycosides compounds and 1 organic acid . Four of them are potential new compounds ,the other components are found in Morinda officinalis How .for the first time .This study provides an efficient data processing strategy to rapidly profile the chemical constituents of complicated herbal extracts .