基于UHPLC-Q-Exactive Orbitrap MS技术分析经典名方芍药甘草汤的化学成分

Identification of Chemical Constituents in the Classical Prescription Shaoyao Gancao Decoction Based on UHPLC-Q-Exactive Orbitrap MS

目的基于超高效液相色谱-四极杆-静电场轨道阱高分辨质谱联用(UHPLC-Q-Exactive Orbitrap MS)技术对经典名方芍药甘草汤的化学成分进行定性分析。方法采用Thermo Scientific Hypersil GOLD C18色谱柱(100 mm×2.1 mm,1.7μm),以乙腈(A)-0.1%甲酸水溶液(B)为流动相梯度洗脱,流速为0.3 mL·min^(-1),柱温30℃。HESI-Ⅱ源正、负离子2种模式采集芍药甘草汤的一级、二级质谱数据。结果根据高分辨质谱提供的精确分子量和碎片离子信息,结合标准品比对、软件预测分析和相关文献报道对芍药甘草汤的化学成分进行分析。正、负离子模式下共鉴定出129个化合物,包括82个黄酮类化合物,20个萜类化合物,10个酚类化合物,7个香豆素类化合物和10个其他类化学成分。结论利用UHPLC-Q-Exactive Orbitrap MS技术分析鉴定芍药甘草汤中的化学成分,并初步归纳其各类主要化学成分的质谱裂解特点,可为芍药甘草汤的质量控制以及药效物质基础的深入研究提供实验依据。

OBJECTIVE To qualitatively analyze the chemical compositions of classical prescription Shaoyao Gancao Decoction by UHPLC-Q-Exactive Orbitrap MS.METHODS The analysis was performed on Thermo Scientific Hypersil GOLD C_(18) column(100 mm×2.1 mm,1.7μm)with mobile phase of acetonitrile(A)-0.1%formic acid water solution(B)for gradient elution at a flow rate of 0.3 mL·min^(-1) under 30℃.The UHPLC-Q-Exactive Orbitrap MS was equipped with a HESI-Ⅱion probe and MS_(1) and MS_(2) data of samples were collected in positive and negative ion modes.RESULTS A total of 129 constituents were identified from Shaoyao Gancao Decoction according to the precise molecular weight,fragment ion information,reference substance identification and related literature reports,including 82 flavonoids,20 terpenoids,10 phenolic acids,7 coumarins and 10 other compounds.CONCLUSION UHPLC-Q-Exactive Orbitrap MS technology is used to comprehensively analyze and identify the chemical constituents in Shaoyao Gancao Decoction,and the mass spectrographic cracking characteristics of the main chemical constituents are preliminatively summarized,which provides a reference for the quality control and pharmacodynamic material basis.