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.

Tiaojing Cuyun Pills  /  UHPLC-Q-Exactive Orbitrap HRMS technology  /  chemical constituent identification  /  principal component analysis  /  orthogonal partial least squares-discriminant analysis  /  catechin  /  tanshinone I  /  baohuoside I  /  daidzein  /  paeoniflorin  /  caffeic acid