基于UHPLC-LTQ-Orbitrap MS代谢组学的不同产地酸枣仁化学成分差异性比较

目的 探究不同产地酸枣仁化学成分的差异及分布规律。方法 基于代谢物信息公共数据库，利用超高效液相色谱-线性离子阱/静电场轨道阱组合式高分辨质谱法（UHPLC-LTQ-Orbitrap MS）结合代谢组学多元统计技术，对检测的一级谱、二级谱数据进行定性分析，并采用主成分分析（PCA）、正交偏最小二乘法-判别分析（OPLS-DA）对化合物进行分析，确定不同产地酸枣仁的差异代谢物。结果 通过对照品指认、文献比对及高分辨质谱数据解析，共鉴定酸枣仁中49个化合物和9个新成分。其中，山柰酚-3-O-芸香糖苷、6?-对羟基苯甲酰斯皮诺素及美洲茶酸在不同产地间差异有统计学意义。结论 通过UHPLC-LTQ-Orbitrap MS，发现不同产地酸仁枣化学成分的整体差异性较大，该结果可为进一步研究掺假酸枣仁及不同产地酸枣仁的质量评价提供参考。

Difference in Chemical Constituents of Ziziphi Spinosae Semen from Different Producing Areas by UHPLC-LTQ-Qrbitrap-MS-based Metabolomics

Objective To explore the chemical composition of Ziziphi Spinosae Semen in different producing areas and its distribution regularity.Methods With the ultra-high performance liquid chromatography-linear ion trap-Orbitrap high-resolution mass spectrometry (UHPLC-LTQ-Orbitrap MS) combined with multivariate techniques of metabolomics, the MS and MS/MS data were qualitatively analyzed based on the public database of metabolomics, and the compounds were analyzed by principal component analysis (PCA) and orthogonal partial least squares-discriminant analysis (OPLS-DA) to figure out the differential metabolites of Ziziphi Spinosae Semen in different producing areas.Results Forty-nine compounds and nine new components were identified by reference identification, literature comparison, and high-resolution MS data analysis. Kaemperol-3-O-rutinoside, 6?-p-hydroxylbenzoyl spinosin, and ceanothic acid showed significant differences among different producing areas.Conclusion As revealed by UHPLC-LTQ-Orbitrap MS technology, it is preliminarily confirmed that the chemical composition of Ziziphi Spinosae Semen from different producing areas varied greatly. The results can provide references for further investigation of the differentiation of Ziziphi Spinosae Semen and adulterants and quality evaluation of Ziziphi Spinosae Semen in different producing areas.