目的 采用高分辨质谱技术对调经促孕丸（Tiaojing Cuyun Pills，TCP）的化学成分进行定性及定量分析，并对其质量进行评价。方法 采用超高效液相色谱-四极杆/静电场轨道阱高分辨质谱（UHPLC-Q-Exactive Orbitrap HRMS）技术，结合对照品比对、质谱裂解规律解析及数据库检索，建立TCP体外化学成分的鉴定分析方法并对关键成分进行定量。将定量数据采用多元变量统计方法进行分析，综合评价TCP质量。结果 通过全扫描-数据依赖二级扫描（Fullmass ddMS²）模式采集质谱数据，共鉴定出105个化合物，涵盖黄酮类、有机酸类、醌类、苷类、萜类、生物碱类及其他类等多种结构类型；同时，针对药物中的24个关键成分，采用一级精确准分子离子扫描模式建立定量分析方法，实现其精准含量测定。采用主成分分析（principal component analysis，PCA）及正交偏最小二乘法-判别分析（orthogonal partial least squares-discriminant analysis，OPLS-DA）发现，10个批次的TCP总体质量稳定，儿茶素、丹参酮I、宝藿苷I、大豆苷元、芍药苷与咖啡酸可能是影响TCP质量的关键成分。结论 基于高分辨质谱技术可系统、准确、快速地定性及定量TCP中的多种化学成分，并为其药效物质基础及质量控制研究奠定基础。

Objective To conduct qualitative and quantitative analysis of the chemical constituents in Tiaojing Cuyun Pills (TCP, 调经促孕丸) using high-resolution mass spectrometry and to evaluate its quality comprehensively. Methods Ultra-high performance liquid chromatography-quadrupole/electrostatic field orbitrap high-resolution mass spectrometry (UHPLC-Q-Exactive Orbitrap HRMS) was employed in this study. Combined with reference standard comparison, mass spectral fragmentation rule analysis and database retrieval, a method for identifying and analyzing the in vitro chemical constituents of TCP was established, and the key constituents were quantified. Multivariate statistical methods were applied to analyze the quantitative data for comprehensive quality evaluation of TCP. Results A total of 105 compounds were identified by collecting mass spectral data in Full-scan data-dependent MS/MS (Fullmass ddMS²) mode, covering various structural types such as flavonoids, organic acids, quinones, glycosides, terpenoids, alkaloids and others. Meanwhile, a quantitative analysis method was established for 24 key constituents in the drug using the full-scan accurate quasi-molecular ion mode to achieve precise content determination. Principal component analysis (PCA) and orthogonal partial least squares-discriminant analysis (OPLS-DA) analysis showed that the overall quality of 10 batches of drugs was stable, and catechin, tanshinone I, baohuoside I, daidzein, paeoniflorin and caffeic acid might be the key constituents affecting drug quality. Conclusion Based on high-resolution mass spectrometry technology, a variety of chemical components in TCP can be qualitatively and quantitatively analyzed in a systematic, accurate and rapid manner, which lays a foundation for the research on its pharmacodynamic material basis and quality control.

R283.6

中国青年创业就业基金会钟南山青年科技创新奖基金资助课题；河南省自然科学基金资助项目（252300421594）；河南省高等学校重点科研项目（26A360023）