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

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.