基于UHPLC-Q-Orbitrap HRMS鉴定蔓荆子化学成分

Chemical Constituents from the Fruits of Vitex trifolia var. simplicifolia by UHPLC-Q-Orbitrap HRMS

目的:使用超高效液相色谱-四极杆/静电轨道阱高分辨质谱(UHPLC-Q-Orbitrap HRMS)建立一种快速鉴定蔓荆子化学成分的方法,阐明蔓荆子的化学组成。方法:采用ACQUITY^(Ⓒ)UPLC^(Ⓒ)HSS T3柱(2.1 mm×100 mm,1.8μm)色谱柱,以0.1%甲酸水(A)-乙腈(B)为流动相进行梯度洗脱(0~5 min,5%~45%B;5~20 min,45%~75%B;20~25 min,75%~100%B),流速为0.3 mL/min,质谱分析在Thermo Fisher Q-Orbitrap MS系统下正、负离子模式同时扫描,扫描范围m/z 100~1500。结果:运用Xcalibur 4.2分析软件,根据一级质谱信息和二级质谱信息结合文献参考数据及对照品确认,共鉴定出56个化学成分,包括萜类、黄酮类和酚酸类。结论:该方法有效可靠,可用于蔓荆子化学成分的鉴定,为蔓荆子的药效物质基础、资源开发利用及质量评价标准提供科学依据。

Objective:To establish a method for the quickly identification of chemical constituents of Vitex trifolia var.simplicifolia fruits by UHPLC-Q-Orbitrap mass spectrometry(UHPLC-Q-Orbitrap HRMS),to elucidate its chemical compositions.Methods:Chromatographic separation was performed on ACQUITY^(Ⓒ)UPLC^(Ⓒ)HSS T3 column(2.1 mm×100 mm,1.8μm),the mobile phase was 0.1%formic acid solution(A)-acetonitrile(B)with gradient elution(0~5 min,5%~45%B;5~20 min,45%~75%B;20~25 min,75%~100%B),flow rate was 0.3 mL/min.Mass spectrometry was monitored simultaneously in positive and negative ion modes under the Thermo Fisher Q-Orbitrap MS system,the scanning range was m/z 100~1500.Results:A total of 56 chemical constituents,including terpenoids,flavonoids and phenolic acids,were identified by Xcalibur 4.2 analysis software based on the first-level and second-level mass spectrometry information,literature reference data and reference materials.Conclusion:This method is effective and reliable,which can be used for the identification of the chemical constituents of Vitex trifolia var.simplicifolia fruits,and provides a scientific basis for the effective material basis,resource development and utilization and quality evaluation standards.