Systematic Screening and Identification of Chemical Constituents in Qikui Granules Based on UPLC-QTOF-MS/MS Analysis

  OBJECTIVE  To systematically characterize the chemical constituents of Qikui Granules.

  METHODS  Aqueous extract of Qikui Granules was analyzed by ultra-performance liquid chromatography coupled with quadrupole time-of-flight mass spectrometry (UPLC-QTOF-MS/MS) in both positive and negative ion modes. Aiding by PeakView software, both targeted and non-targeted approaches were employed to systematically screen and identify the chemical constituents from the obtained UPLC-QTOF-MS/MS raw data. Each screened compound was finally locked by the simultaneous occurrence of its corresponding quasimolecular ions. They were tentatively characterized or assigned according to its quasimolecular ions and diagnostic product ions, and then were confirmed by comparison with authentic standard, related database and literatures.

  RESULT  Totally 89 compounds were screened, and 71 of them were identified, including 45 flavonoids, 14 saponins, 4 anthraquinones, 3 stilbene glycosides, 2 polysaccharides and 3 organic acids. The results indicated that conversion reactions including hydroxylation, glucuronidation, acetylation, methylation, malonylation, as well as glycosidation (by the addition of one hexose, pentose, or tetrose), were involved in the formation of chemical constituents of Qikui Granules.

  CONCLUSION  UPLC-QTOF-MS/MS based targeted and non-targeted compound screening approaches can clearly characterized the major constituents in Qikui Granules, providing a foundation for further researches on Qikui Granules such as quality control, preparation optimization and pharmacodynamics.