基于UPLC-Q-TOF-MS技术快速分析小香勾中的化学成分

Rapid Analysis of Chemical Components in Ficus pandurata Hance var.angustifolia Cheng Based on UPLC-Q-TOF-MS Technology

关键词:  小香勾  超高效液相色谱-串联质谱技术  黄酮  香豆素  萜  有机酸  酯

Key words:  Ficus pandurata Hance var.angustifolia Cheng  UPLC-Q-TOF-MS  flavonoids  coumarins  terpenoids  organic acids  esters

摘要:

目的：开发超高效液相色谱-四极杆-飞行时间高分辨质谱联用技术(UPLC-Q-TOF-MS)的系统性分析方法，全面解析畲药小香勾根、茎、叶等不同部位的化学组成及多部位差异特征。方法：通过正负离子双模式扫描获取精确分子量及多级碎片离子信息,结合对照品比对、相关文献检索,Pubchem数据库检索，实现多维数据交叉验证。采用Pareto scaling数据预处理，运用主成分分析(principal component analysis，PCA)和偏最小二乘判别分析(partial least squares-discriminant analysis，PLS-DA)对小香勾不同基原和不同部位进行多组别分析，再运用正交偏最小二乘法-判别分析(orthogonal partial least squares-discriminant analysis，OPLS-DA) 对小香勾的根和叶，茎和叶，根和茎3个部位进行多元统计分析，根据VIP值>1和P<0.05筛选不同部位小香勾药材中具有显著差异的化学成分。结果：共鉴定出63个化合物,包括黄酮类、香豆素类、萜类、有机酸类、酯类及其他类化合物。奎尼酸(Quinic acid)、3-羟基-2-甲氧基苯酚-1-O-β-D-葡萄糖醛酸等23个化合物首次揭示于该植物。根、茎、叶间的差异化合物以黄酮类、有机酸类和香豆素类为主。结论：本研究初步鉴定了小香勾根、茎、叶的化学成分,发现其差异成分分布规律，为后续药效物质基础研究及质量标准开发提供参考。

Abstract:

Objective Develop a systematic analytical approach using Ultra Performance Liquid Chromatography-Quadrupole-Time-of-Flight High Resolution Mass Spectrometry (UPLC-Q-TOF-MS) to comprehensively elucidate the chemical compositions and multi-part differential characteristics of various parts, including roots, stems, and leaves, of the She ethnic medicine derived from Ficus pandurata Hance var. angustifolia Cheng and Ficus pandurata Hance var. holophylla Migo.Methods Precise molecular weights and multi-stage fragment ion information are acquired via dual-mode scanning of positive and negative ions. Through comparison with reference substances, retrieval of relevant literature, and search in the Pubchem database, multi-dimensional data cross-validation is realized. Pareto scaling data pre-processing is employed. Principal component analysis (PCA) and partial least squares-discriminant analysis (PLS-DA) are utilized for multi-group analysis of different botanical origins and various parts of Berchemia sinica Schneid. Subsequently, orthogonal partial least squares-discriminant analysis (OPLS-DA) is applied for multivariate statistical analysis of three combinations of parts, namely roots and leaves, stems and leaves, as well as roots and stems. Chemical components with significant differences in Berchemia sinica Schneid from different parts are screened based on a variable importance in projection (VIP) value greater than 1 and a P-value less than 0.05.Results A total of 63 compounds were identified, encompassing flavonoids, coumarins, terpenoids, organic acids, esters, and other compound categories. Twenty-three compounds, such as Quinic acid and 3-hydroxy-2-methoxyphenol-1-O-β-D-glucuronic acid, were first discovered in this plant. The differential compounds among the roots, stems, and leaves predominantly consist of flavonoids, organic acids, and coumarins. Conclusion This study has preliminarily identified the chemical constituents of the roots, stems, and leaves of Adenophora japonica and uncovered the distribution patterns of their differential constituents, offering a reference for subsequent research on the material basis of pharmacological effects and the development of quality standards.