基于UPLC-Triple TOF MS/MS技术分析苍耳子炒制前后的差异化学成分

为探讨苍耳子炒制前后化学成分的变化,采用超高效液相色谱-串联四极杆飞行时间高分辨质谱(UPLC-Triple TOF MS/MS)法,结合多元统计分析技术,对苍耳子炒制前后化学成分的差异性进行分析。通过分析二级串联质谱,针对峰匹配、峰对齐、滤噪处理等进行特征峰提取;采用主成分分析(PCA)和偏最小二乘-判别分析(PLS-DA)法进行数据处理;根据一级质谱精确质荷比和二级质谱碎片信息,结合软件数据库搜索、标准品比对及相关文献数据进行成分鉴定。结果表明,苍耳子炒制前后的化学组成得到了有效区分,初步筛选出44个差异化学成分,并鉴定出其中的41个成分;所分析的样品共有10个差异化学成分,在不同样品中呈现不同的变化规律。该方法可为解析苍耳子药材的品质形成机制提供基础资料,也可为解释苍耳子炒制减毒的科学内涵提供依据。

Differences of Chemical Compositions in Xanthii Fructus before and after Stir-Frying by UPLC-Triple TOF MS/MS

The method of UPLC-Triple TOF MS/MS combined with multivariate statistical analysis was used to study the differences of chemical compositions in Xanthii Fructus before and after stir-frying. Through the analysis of the multistage tandem mass spectrometry, the characteristic peaks were extracted with mass spectrometry data peak matching, peak alignment, noise filtering. Principal component analysis (PCA) and partial least-squares discriminant analysis (PLS-DA) were used for data processing. The chemical compositions were identified and tentative presumed according to MS accurate mass and MS/MS spectrometry fragmentation information, combined with the software of database search and comparison with reference standards and literature. The results show that the chemical compositions in Xanthii Fructus before and after stir-frying are clearly distinguished. A total of 44 different chemical compositions are detected in Xanthii Fructus before and after stir-frying, and 41 chemical compositions of which are identified. Among of them, there are 10 kinds of common differential compositions, such as liquiritigenin 4′-O-apiosyl-O-glucoside, 3′,4′,5,7-tetramethoxyflavone, chlorogenic acid, deoxyadenosine, 4-dicaffeoylquinic acid, 1,3-dicaffeoylquinic acid, 3,4-dicaffeoylquinic acid, astragalin, 4′-desulphate-atractylosid and β -carotene, which present different change laws. In the 10 differential components, the contents of liquiritigenin 4′-O-apiosyl-O-glucoside, deoxyadenosine, 1,3-dicaffeoylquinic acid, 3,4-dicaffeoylquinic acid, astragalin, and β-carotene are much higher in Xanthii Fructus after stir-frying, while the contents of 3′,4′,5,7-tetramethoxyflavone, chlorogenic acid, 4-dicaffeoylquinic acid, and 4′-desulphate-atractylosid are lower. This study provides a basic information for revealing the change law of chemical compositions in Xanthii Fructus before and after stir-frying.