基于UPLC-Triple TOF-MS/MS技术分析苍耳草与苍耳子的差异化学成分

目的分析苍耳草与苍耳子的差异化学成分。方法采用超高效液相色谱-串联四级杆飞行时间高分辨质谱(UPLC-Triple TOF-MS/MS)技术对不同产地苍耳草与苍耳子8批样品进行测定,通过多级串联质谱分析,对质谱数据进行峰匹配、峰对齐、滤噪处理等,以提取特征峰;用主成分分析(PCA)和偏最小二乘法-判别分析(PLS-DA)进行数据处理;通过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及相关文献进行成分鉴别。结果苍耳草与苍耳子样品的化学组成得到有效区分;初步筛选出44个差异化学成分,并鉴定出41个成分,其中所分析样品的12个共有差异化学成分呈现不同的变化规律。结论从苍耳草与苍耳子化学成分差异的角度,可为揭示二者药性、药效差异的物质基础提供依据。

Difference of chemical compositions in Xanthii Herba and Xanthii Fructus by UPLC-Triple TOF-MS/MS

Objective To analyze the difference of chemical compositions in Xanthii Herba and Xanthii Fructus. Methods Eight batches of Xanthii Herba and Xanthii Fructus samples from different origins were determined by UPLC-Triple TOF-MS/MS. Through the analysis of the multistage tandem mass spectrometry, the characteristic peaks were extracted with mass spectrometry data peak matching, peak alignment, and noise filtering. Principal component analysis (PCA) and partial least-squares discriminant analysis (PLS-DA) were used for data processing. The components were identified according to a mass spectrometry accurate mass and two mass spectrometry fragmentation information, combined with the software of database search and literature. Results The chemical compositions in Xanthii Herba and Xanthii Fructus samples are clearly distinguished. Forty-four compositions have the differences between Xanthii Herba and Xanthii Fructus. Forty-one chemical compositions are identified. Among of them, there are 12 kinds of differential compositions which presented different changing laws. Conclusion From the different compositions of Xanthii Herba and Xanthii Fructus, the material basis can be provided for revealing the property and efficacy in Xanthii Herba and Xanthii Fructus.