基于离子淌度质谱碰撞截面CCS值和特征成分库的中药液质鉴定新策略

中药成分复杂，存在许多同分异构体，其液质联用表征鉴定是一难点。现有中药成分质谱数据库适合于中药成分鉴定，然而如何进行中药复方中的药味鉴定，特别是含有相似成分的药味鉴定是一个关键学术问题。针对以上问题，提出基于离子淌度质谱碰撞截面（CCS值）和特征成分库的中药液质鉴定新策略。本课题拟梳理中药主要结构类型成分的同分异构体，测定系列对照品的CCS值及漂移时间，探讨其与构型的对应关系及规律；整理含相似成分中药的特有成分或独特比例关系，构建包含特征碎片、CCS值、相对保留时间等信息的特征成分数据库；以建立液质联用技术表征鉴定中药化学成分及组成药味的通用策略和方法流程，使中药分析鉴定更加准确和可行。这对中药的药效物质基础研究及质量控制也具有重要意义。

The chemical compositions of traditional Chinese medicines (TCMs) are complex and there are many isomers, so it is difficult to profile and identify the isomers of TCMs by liquid chromatography coupled with mass spectrometry (LC-MS). The existing mass spectrometry databases of TCMs ingredients are suitable for the identification of ingredients in TCMs. However, how to identify the component herbs in TCM recipes, especially for those containing similar ingredients, is a key academic issue. In view of the above problems, a new strategy for identification of isomers based on collision cross section (CCS) by ion mobility mass spectrometry and component herbs on characteristic ingredient databases of herbs was proposed. This subject intends to sort out the isomers of the main structural types of TCMs, determine the CCS value and drift time of the series of reference standards, and discuss their corresponding relationships and rules with their configuration; sort out the characteristic components or unique proportional relationships of components in herbs containing similar chemicals, and build the databases of characteristic components including the information of characteristic fragments, CCS values and relative retention times etc; finally establish a general strategy and workflow for characterization and identification of the compounds, including isomers, and component herbs of TCMs by LC-MS to make the analysis and identification more accurate and feasible. This is also of great significance to the active substances study and the quality control of TCMs.