Identification of Chemical Components of Danggui Sini Granules by UHPLC-Q-Orbitrap/MS

Due to the complexity and diversity of the chemical composition of traditional Chinese medicines (TCMs), the identification of components of TCMs can effectively guarantee the quality of TCMs and be of great significance for the development and utilization of TCMs. In this study, the ultra-high performance liquid chromatography-quadrupole-electrostatic field Orbitrap mass spectrometry (UHPLC-Q-Orbitrap/MS) was used to comprehensively analyze the chemical composition of Danggui Sini Granules. The UHPLC separation was performed on a SUPELCO C18 column (100 mm×4.6 mm×2.7 μm), and the column temperature was 30 ℃, the injection volume was 5 μL. The mobile phase was consisted of 0.1% formic acid aqueous solution (A) and acetonitrile (B) with the flow rate of 0.5 mL/min. MS data was collected under positive and negative ion modes. A self-constructed database of organic acids, flavonoids, phthalides, triterpenoids, saponins and other compounds was established by searching online databases. Rapid identification of the constituents of Danggui Sini Granules based on precise m/z and secondary fragment ion information in combination with literature data was achieved, and the herbal sources of the compounds were attributed. Seventy-two compounds are identified from Danggui Sini Granules, including 20 flavonoids, 15 organic acids, 11 saponins, 9 terpenoids, 5 phthalides, 1 phenylpropanoid, 1 aldehyde, 1 nucleoside, 1 lignan and 8 other compounds. Among them, the organic acids and phthalides are mainly from Angelicae Sinensis Radix, the flavonoids are mainly from Glycyrrhizae Radix et Rhizoma, the saponins are mainly from Akebiae Caulis, the terpenoids are mainly from Paeoniae Radix Rubra, the nucleosides are mainly from Jujubae Fructus, and other compounds are mainly from Asari Radix et Rhizoma and Cinnamomi Cortex. The results showed that the chemical composition of this compound preparation is rich and structurally diverse, which not only provides data support for comprehensive understanding of its chemical composition, but also a preliminary research basis for clarifying the material basis of its pharmacological action. However, there are still some unknown species whose specific structures have not been clarified. The structural identification and differentiation of these compounds are somewhat limited in the absence of sufficient controls, and can be followed up with deeper separation and identification by techniques such as nuclear magnetic resonance mass spectrometry (NMR-MS).