基于UHPLC/IM-QTOF-MS联用组合式扫描技术的中药五味子水煎液中化学成分系统表征与鉴定

Systematic characterization and identification of the chemical constituents of the Schisandra chinensis decoction based on a hybrid scanning technique of UHPLC/IM-QTOF-MS

五味子是补虚强壮收涩类中药,临床适用于久咳虚喘、心悸失眠等病症。本研究建立了一种离子淌度分离、数据非依赖采集与数据依赖采集交替进行的组合式质谱扫描方法(high-definition data-independent/datadependent acquisition,HDDIDDA),结合UNIFI软件自建数据库驱动的自动峰注解流程,系统表征与鉴定五味子的多类别化学成分。使用HSS T3色谱柱(100 mm×2.1 mm,1.8μm),0.1%甲酸水−乙腈为流动相,流速0.3 mL·min^(-1),柱温35℃,在42 min内实现五味子成分较好的分离;利用HDDIDDA扫描技术,利用正、负离子模式分别进行数据采集。通过软件自动峰注解、标准品比对、二级质谱数据解析及文献分析等方法,从五味子水煎液中共鉴定或推导出105种化合物,包括56种萜类、42种木脂素类、5种苷类、1种有机酸类及1种黄酮类。HDDIDDA扫描能够改善数据采集的覆盖度,提高鉴定的准确性,同时CCS预测分析为离子淌度技术区分同分异构体提供了可能。研究结果为中药智能化的物质基础研究提供了参考。

Schisandra chinensis is a traditional Chinese medicine with the functions of reinforcing deficiency,strengthening,and inducing astringency,appliable to treat the chronic cough and deficiency in breath,palpitation,and insomnia,etc.A hybrid mass spectrometry scanning strategy(high-definition data-independent/data-dependent acquisition,HDDIDDA),enabling the ion mobility separation and alternating data-independent acquisition/datadependent acquisition,was established,which,in combination with in-house library-driven automatic peak annota-tion workflows facilitated by the UNIFI software,was utilized to systematically characterize the multi-classes of chemical components from S.chinensis.The use of an HSS T3 column(100 mm×2.1 mm,1.8μm),0.1%formic acid in H_(2)O-acetonitrile as the mobile phase running at the flow rate of 0.3 mL·min^(-1),and column temperature at 35℃,could enable good separation of the S.chinensis components within 42 min.HDDIDDA scan in both the positive and negative ion modes was employed for data acquisition.Based on the automatic peak annotation,reference standards comparison,MS2 data interpretation,and literature analysis,we were able to identify or tentatively characterize 105 compounds in the S.chinensis decoction,involving 56 terpenoids,42 lignans,five glycosides,one organic acid,and one flavonoid.HDDIDDA scanning can improve the coverage of data acquisition and improve the accuracy of identification,while CCS prediction analysis provides the possibility to distinguish isomers by the ion mobility technology.The results provide reference for the intelligent material basis research of TCM.