基于UPLC-Q-TOF-MS/MS的地丁草化学模式识别方法研究

Study on the Chemical Pattern Recognition Method of Violae Herba by UPLC-Q-TOF-MS/MS

目的建立地丁草的化学模式识别方法,为地丁草的质量控制提供参考。方法通过UPLC-MS/MS采集地丁草的质谱图,鉴定化合物结构。采用相似度分析、GNPS、聚类分析(HCA)、主成分分析(PCA)、正交偏最小二乘法-判别分析(OPLS-DA)、差异代谢物火山图分析等方法分析7批次地丁草化学成分的异同。结果共鉴定出91个化合物。相似度分析和GNPS分析结果显示7组样品化学成分相似度高,表明地丁草种质资源稳定。HCA、PCA及OPLS-DA分析可将地丁草依据基原不同分为3类。OPLS-DA分析筛选出7批次样品中含量稳定的5个质量标志物:epoxynaphth A、黄豆黄素苷、N-(2-Methylpropyl)octadecanamide、3-Keto-β-ionone、芹菜素-7-O-葡萄糖苷。结论建立的化学模式识别方法稳定、可靠,可用于区分不同基原的地丁草样品,得到的5个质量标志物可为地丁草的质量评价提供参考。

Objective To establish a chemical pattern recognition method of Violae Herba Methods Employing the UPLC-MS/MS technique,comprehensive mass spectrometry analysis on Violae Herba was conducted to elucidate their chemical structures.Subsequently,a range of multivariate statistical methods were used to assess the similarities and differences in the chemical compositions of 7 samples of Violae Herba.Results A total of 91 secondary metabolites were identified from Violae Herba.The similarity and GNPS analyses revealed the stability of germplasm resources in Violae Herba.Furthermore,the samples of Violae Herba could be classified into three major categories based on their different origins through HCA,PCA and OPLS-DA analysis.In addition,the OPLS-DA analysis screened 5 quality markers,namely epoxynaphth A,glycitin,N-(2-methylpropyl)octadecanamide,3-keto-β-ionone and apigenin 7-O-glucoside.Conclusion The developed chemical pattern identification approach for Violae Herba is reliable and stable.Additionally,the 5 quality indicators can serve as valuable references for evaluating the quality of Violae Herba.