Rapid establishment of Q-Marker database for Qingreling Granules with UPLC coupled with hybrid quadrupole-orbitrap mass spectrometry / 中草药

ABSTRACT

Objective: To establish the Q-Marker database for Chinese medicine Qingreling Granules (QG) based on the concept of Q-Marker by the method of ultra high performance liquid chromatography coupled with hybrid quadrupole-orbitrap mass spectrometry (UPLC-quadrupole-orbitrap MS) to recognize and identify the chemical constituents, and study the quality of QG. Methods: The 50% methanol extract was separated on an Acquity UPLC BEH C18 column (100 mm × 2.1 mm, 1.7 μm), and eluted with a gradient of methanol-water containing 0.1% formic acid. Constituents of QG were identified by HRMS in the negative ion mode using both full scan and two-stage threshold-triggered mass modes. Eleven Q-Marker were docked by Autodock vina 1.1.2 software, using H5N1 avian influenza virus as the Neuraminidase receptor, and the active site of target protein were determined by the Auto Dock 1.5.6 program. Results: A total of 39 compounds were identified, including 25 flavonoids, 6 phenylethanoid glycosides, 4 organic acids, 2 triterpenoids, and 2 lignan ingredients. Totally 15 components were specific and 32 chemical compositions were reported for the first time in QG by the method of UPLC-quadrupole-orbitrap MS. Baicalin, wogonoside, forsythoside A, liquiritin, forsythoside E, forsythoside B, isoliquiritin, baicalein, phillyrin, wogonin, and liquirtigenin could be used to establish the Q-Marker database. Conclusion: To establish Q-Marker database for Chinese medicine QG and identify the compounds in QG by the method of UPLC-quadrupole-orbitrap MS.