蔡烨函, 林于茜, 袁芳, 王淑美, 谢媛媛. 前体离子靶向识别结合诊断离子过滤的数据处理策略快速鉴定灯盏生脉胶囊的化学成分J. 药学学报, 2025, 60(8): 2573-2584. DOI: 10.16438/j.0513-4870.2025-0108
引用本文: 蔡烨函, 林于茜, 袁芳, 王淑美, 谢媛媛. 前体离子靶向识别结合诊断离子过滤的数据处理策略快速鉴定灯盏生脉胶囊的化学成分J. 药学学报, 2025, 60(8): 2573-2584. DOI: 10.16438/j.0513-4870.2025-0108
CAI Ye-han, LIN Yu-qian, YUAN Fang, WANG Shu-mei, XIE Yuan-yuan. Post-acquisition strategy integrating precursor ion targeting recognition and diagnostic ion filtering to realize the rapid chemical profiling of Dengzhan Shengmai capsule using UHPLC-Q-Exactive-Orbitrap analysisJ. Acta Pharmaceutica Sinica, 2025, 60(8): 2573-2584. DOI: 10.16438/j.0513-4870.2025-0108
Citation: CAI Ye-han, LIN Yu-qian, YUAN Fang, WANG Shu-mei, XIE Yuan-yuan. Post-acquisition strategy integrating precursor ion targeting recognition and diagnostic ion filtering to realize the rapid chemical profiling of Dengzhan Shengmai capsule using UHPLC-Q-Exactive-Orbitrap analysisJ. Acta Pharmaceutica Sinica, 2025, 60(8): 2573-2584. DOI: 10.16438/j.0513-4870.2025-0108

前体离子靶向识别结合诊断离子过滤的数据处理策略快速鉴定灯盏生脉胶囊的化学成分

Post-acquisition strategy integrating precursor ion targeting recognition and diagnostic ion filtering to realize the rapid chemical profiling of Dengzhan Shengmai capsule using UHPLC-Q-Exactive-Orbitrap analysis

  • 摘要: 通过超高效液相色谱串联四极杆静电场轨道阱(UHPLC-Q-Exactive-Orbitrap) 高分辨质谱分析, 耦合前体离子靶向识别结合诊断离子过滤的数据处理策略对灯盏生脉胶囊的化学成分进行分析鉴定。采用一级全扫描加数据依赖自动触发二级质谱扫描模式, 在正负离子模式下采集质谱数据。采用Access数据库相似性分析函数将获取的精确质量数与自建灯盏生脉胶囊化学成分质谱数据库匹配分析快速识别前体离子; 基于16个代表性成分的质谱裂解规律构建灯盏生脉胶囊中各类化合物的诊断离子数据库, 并利用诊断离子过滤策略, 鉴定了其中248个化合物的结构, 包括51个咖啡酰酯类、38个黄酮类、63个人参皂苷类、19个甾体皂苷类成分、11个降三萜类、21个高异黄酮类、39个木脂素类成分和6个其他类成分。本研究所建立的定性分析方法能快速、高效地对灯盏生脉胶囊的化学成分进行分析鉴定, 为其质量评价和临床应用提供了科学依据, 所建立的前体离子靶向识别与诊断离子过滤相结合的高分辨质谱数据解析策略为中药复杂物质体系成分分析提供了新的思路。

     

    Abstract: The chemical profiling of Dengzhan Shengmai capsules were characterized using ultra high performance liquid chromatography/tandem quadrupole electrostatic field orbitrap (UHPLC-Q-Exactive-Orbitrap) high resolution mass spectrometry analysis. The post-acquisition strategy integrating precursor ion targeting recognition and diagnostic ion filtering was proposed to realize the identification of components in Dengzhan Shengmai capsules. The mass spectrometric data were acquired in both positive and negative ion modes using a full-scan MS1 coupled with data-dependent automatic triggering of MS/MS. By employing the similarity analysis function within the Access database software, precursor ions were promptly identified by comparing determined accurate masses to the in-house mass spectrometry database specific to Dengzhan Shengmai capsules. A diagnostic ion database encompassing a variety of compounds found in Dengzhan Shengmai capsules was compiled based on the mass spectrometry fragmentation patterns of 16 reference components. Ultimately, 248 compounds were characterized utilizing the diagnostic ion filtering method, comprising 51 caffeoyl esters, 38 flavonoids, 63 ginsenosides, 19 steroidal saponins, 11 nortriterpenoids, 21 homoisoflavones, 39 lignans and 6 other class constituents. The developed qualitative analysis approach enables swift and effective identification of chemical components present in Dengzhan Shengmai capsules, serving as a scientific basis for quality assessment and clinical utilization. This innovative strategy on high-resolution mass spectrometry data analysis, integrating precursor ion targeting recognition together with diagnostic ion filtering, introduced a novel methodology for the comprehensive analysis of complex substance systems in traditional Chinese medicine.

     

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