超高分辨质谱技术用于鸦胆子油及其口服制剂特征谱的高通量快速分析

High-throughput and Rapid Characteristics Analysis of Brucea javanica Oil and Its Oral Drugs by Ultra High Resolution Mass Spectrometry

中文关键词:鸦胆子油  口服制剂  特征谱  直接进样－电喷雾电离超高分辨质谱  高通量

Key Words:Brucea javanica oil  oral drugs  characteristics  direct injection electrospray ionization ultra high resolution mass spectrometry（DI－ESI－UHRMS）  high-throughput

中文摘要:采用直接进样－电喷雾电离超高分辨质谱技术（DI－ESI－UHRMS）结合统计学数据分析策略，建立了鸦胆子油及其口服制剂的特征图谱高通量快速分析方法。基于DI－ESI－UHRMS高分辨率、高通量和非靶向的特点，对鸦胆子油和大豆磷脂软胶囊正离子模式下的数据进行分析，利用分子离子峰精确质量数和精细同位素峰信息，解析出69种准确分子式（与理论值的误差均小于1 ppm）。结合二级质谱、文献和Lipid Maps网站中数据，对69种分子式进行半鉴定。结果显示，其主要为糖类、磷脂类、油酸类和油脂类成分。主成分分析、正交偏最小二乘判别分析和层次聚类分析结果显示，鸦胆子油、橄榄油和菜籽油中不存在磷脂类成分，文中半鉴定的69种分子式对应的母峰（m/z）可作为鸦胆子油掺伪鉴别和不同鸦胆子油口服制剂差异分析的指标成分。该研究为进一步完善鸦胆子及其制剂的质量标准提供了理论支撑。

Abstract:A method was established for the high-throughput and rapid analysis of characteristics chemical components in Brucea javanica oil and its oral drugs by direct injection electrospray ionization ultra high resolution mass spectrometry（DI－ESI－UHRMS） combined with statistical data analysis strategy．Based on the characteristics of DI－ESI－UHRMS with high resolution，high-throughput and non-targeted，69 accurate molecular formulas were resolved（the error with theoretical value is less than 1 ppm） in positive ion mode by analysis of the accurate mass number and fine isotope peak information for Brucea javanica oil and soybean lecithin soft capsule．Combining data from secondary mass spectrometry，literature，and Lipid Maps website，semi-identification of 69 accurate molecular formulas was performed，which were carbohydrates，phospholipids，oleic acids and oils composition．The results of component analysis（PCA），orthogonal partial-least squares discriminant analysis（OPLS－DA） and hierarchical cluster analysis（HCA） showed that Brucea javanica oil，olive oil and canola oil did not contain phospholipids，and the mother peak（m/z） corresponding to 69 semi-identified molecular formulas could be used as the index component for the identification of false adulteration of Brucea javanica oil and the difference analysis of oral preparations．This study provides a theoretical support for further improving the quality standards of Brucea javanica and its preparations.