基于UPLC-Q-TOF-MS/MS的疏肝和胃汤化学成分、HPLC指纹图谱、化学模式识别及含量测定研究

目的 指认疏肝和胃汤（Shugan Hewei Decoction，SHD）主要化学成分，建立其HPLC指纹图谱，并结合化学模式识别评价其质量，同时确定9种成分含量测定方法。方法 通过UPLC-Q-TOF-MS/MS对SHD中化学成分进行分析；HPLC建立SHD指纹图谱及含量测定方法；采用中药色谱指纹图谱相似度评价软件（2012年版），结合层次聚类分析（hierarchical cluster analysis，CA）、主成分分析（principal component analysis，PCA）与正交偏最小二乘法-判别分析（orthogonal partial least squares-discriminant analysis，OPLS-DA），寻找影响SHD质量的主要化学成分。结果 从SHD中共鉴定出88个成分，包括26个黄酮类成分、27个萜类成分、18个生物碱类成分、6个香豆素类成分、6个有机酸类成分、2个苯丙素类化合物、3个其他类成分；建立了SHD的HPLC指纹图谱，确定了20个共有峰，10批样品相似度0.972～1.000。3种化学模式识别均将样品分为2类，造成主要差异的质量差异物来源于槲皮苷。建立的多成分含量测定方法耐用性良好。结论UPLC-Q-TOF- MS/MS定性鉴别结合HPLC指纹图谱，可以体现SHD组分的整体特征，为其质量控制研究奠定基础。

Chemical composition, HPLC fingerprinting, chemical pattern recognition and content determination of Shugan Hewei Decoction based on UPLC-Q-TOF-MS/MS

Objective To identify the main chemical constituents of Shugan Hewei Decoction (SHD, 疏肝和胃汤), establish its HPLC fingerprints, evaluate its quality by combining with chemical pattern recognition, and simutaneously determine the content of nine constituents. Methods The chemical components in SHD were analyzed by UPLC-Q-TOF-MS/MS; the fingerprints of SHD and the content determination methods were established by HPLC; Fingerprint Similarity Evaluation Software (version 2012) was used to search for the main chemical components affecting the quality of SHD by combining hierarchical cluster analysis (HCA), principal component analysis (PCA) and orthogonal partial least squares-discriminant analysis (OPLS-DA). Results A total of 88 components were identified, including 26 flavonoids, 27 terpenoids, 18 alkaloids, six coumarins, six organic acids, two phenylpropanoids, and three other components. The HPLC fingerprints of SHD were established, 20 common peaks were identified, and the similarity of 10 batches of samples ranged from 0.972 to 1.000. All three chemical pattern recognition classified the samples into two categories, and the mass differentiators that caused the major differences originated from quercitrin. The established method for the determination of the content of multi-component had good durability. Conclusion The UPLC-Q-TOF-MS/MS qualitative identification combined with HPLC fingerprinting can reflect the overall characteristics of the components of SHD, and lay a foundation for its quality control study.