基于UPLC-Q-TOF-MS/MS和多重分析策略研究酸枣仁汤化学成分

Identification of Chemical Constituents in Suanzaoren Decoction Based on UPLC-Q-TOF-MS/MS and Multiple Analysis Strategy

关键词:  酸枣仁汤  UPLC-Q-TOF-MS/ MS  多重分析策略  化学成分

Key words:  Suanzaoren decoction  UPLC-Q-TOF-MS/ MS  multiple analysis strategy  chemical component

摘要:

目的：采用 UPLC-Q-TOF-MS/ MS 方法,基于多重分析策略研究酸枣仁汤的化学成分。方法：采用色谱柱为Waters ACQUITY UPLC BEH C18 (2.1mm×100mm, 1.7μm)；流动相为 0. 1%甲酸水-乙腈,梯度洗脱,流速：0.2mL/ min。采用信息依赖性采集模式(IDA)和动态背景扣除(DBS)的方法,在正、负离子模式下进行数据采集,通过建立化学成分谱库,利用Peakview 分析软件对比对照品图谱,根据精确分子量和碎片离子信息,分析质谱裂解规律,并结合相关文献,分析推断酸枣仁汤中的化学成分,最后应用不同结构的化合物具有不同的Clog P值对同分异构体进行区分。结果：采用上述方法共鉴定酸枣仁汤203个化合物,其中 42个化合物来自酸枣仁,45个化合物来自川芎,48个化合物来自知母,20个化合物来自茯苓,84个化合物来自于甘草,18个化合物来自2味以上的药材。结论：该方法全面表征了酸枣仁汤的化学成分谱,为进一步研究其药效物质基础和质量控制提供了参考,同时也为其它中药化学成分的分析鉴定提供了借鉴。

Abstract:

Objective To establish an UPLC-Q-TOF-MS/MS method to analyze the chemical constituents of Suanzaoren decoction (SZRD) based on the multiple analysis strategy. Methods The chromatographic column was Waters ACQUITY UPLC BEH C18 (2.1 mm×100 mm, 1.7 μm) and the mobile phase was 0.1% formic acid-acetonitrile with gradient elution at a flow rate of 0.2 mL/min. A novel and efficient multiple analysis strategy was developed for identification chemical constituents of SZRD. Firstly, an information-dependent acquisition mode (IDA) method combined with dynamic background subtraction (DBS) was developed to trace all low-level constituents in both positive and negative mode. Secondly, a local chemical composition library was set up for finding compounds, peakview analysis software was used to analysis the chromatogram, accurate molecular mass and fragment ion of standard solutions, the chemical constituents of SZRD were identified by summarizing mass spectrum cracking rules and retrieving literature data. Finally, an important parameter Clog P was used to estimate isomers. Results A total of 203 compounds were identified in SZRD by the above method, 42 compounds were derived from Ziziphi Spinosae Semen, 45 compounds were derived from Chuanxiong Rhizoma, 48 compounds were derived from Anemarrhenae Rhizoma, 20 compounds were derived from Poria, 84 compounds were derived from Glycyrrhizae Radix et Rhizoma and 18 compounds were from two or more herbs. Conclusion This study comprehensively analyzes the chemical composition of SZRD and provides a basis for the further investigation of its pharmacodynamic substances and quality control, and also provides a reference for the analysis and identification of the chemical components of other traditional Chinese medicines.