基于UPLC-ESI-HRMS^n的代谢组学技术对粗茎秦艽不同部位化学成分研究

Application of metabolomics approach to study on chemical constituents in different parts of Gentiana crasicaulis based on UPLC-ESI-HRMS^n

目的分析粗茎秦艽Gentiana crasicaulis不同部位化学成分的差异。方法运用四级杆-静电场轨道阱高分辨液质联用(UPLC-ESI-HRMSn)技术对粗茎秦艽不同部位的化学成分进行采集,所得数据运用主成分分析(PCA)法与正交偏最小二乘判别分析(OPLS-DA)处理,粗茎秦艽不同部位的差异指标成分通过精准的一级质谱质荷比和二级质谱碎片离子同对照品图谱和软件数据库搜索以及相关文献报道成分进行判别分析。结果共鉴定36个成分,包括环烯醚萜类12个、黄酮类11个、三萜类4个、酯类2个、木脂素类1个、其他类6个,其中4个成分首次在该植物中报道,通过OPLS-DA,筛选出根与地上部分间16个差异性较大的化学成分。结论粗茎秦艽环烯醚萜类差异成分主要分布于根部,而黄酮类和三萜类差异成分则主要集中于地上部分(花和茎叶),为粗茎秦艽资源的综合利用提供了依据。

Objective To analyze the difference of chemical constituents in different parts of Gentiana crasicaulis. Methods An ultra-high performance liquid chromatography coupled with hybrid quadrupole-orbitrap mass spectrometry（UPLC-ESI-HRMSn） was developed to characterize the chemical constituents of different partsin G. crasicaulis. The data were analyzed by principal component analysis（PCA） and orthogonal partial least squares discriminant analysis（OPLS-DA）. The structures of chemical markers in different parts of the plants were identified based on accurate primary mass spectrometry and secondary mass spectrometry fragment ion, combined with the reference map, software database searching and related literature. Results A total of 36 compounds were identified, including 12 iridoids, 11 fiavonoids, 4 triterpenes, 2 esters, 1 lignans, and 6 others. Four of them were reported for the first time in G. crasicaulis. There were 16 chemical ingredients with significant differences distinguished by the method of OPLS-DA. Conclusion The chemical markers of iridoids were mainly distributed in roots, the chemical markers of flavonoids and triterpenes were mainly concentrated in aerial part of the plant. It is suggested that the potential multiple utilization of different parts from G. crasicaulis.