Rapid Characterization of the Constituents in Shenhua Tablets by UHPLC‐Q‐Orbitrap‐LTQ‐MS

ABSTRACT Shenhua Tablet (SHT), a Chinese herbal medicine comprising seven crude drugs, is utilized in the treatment of immunoglobulin A nephropathy (IgAN). However, due to its complex composition, the chemical constituents of SHT in vitro are still incompletely known, which has restricted the comprehensive development and utilization of SHT in clinical practice. In the present study based on ultra‐high performance liquid chromatography‐quadrupole‐orbitrap‐linear ion trap mass spectrometry (UHPLC‐Q‐Orbitrap‐LTQ‐MS) in data dependent acquisition mode, combining the accurate mass and structural information, the profiling and characterization of chemical constituents in SHT were carried out. The automated spectral matching (of experimental MS 2 spectra against library spectra of mzCloud) method with a high mass accuracy (within 5 ppm) was used for the rapid identification of compounds. A total of 183 compounds, consisting of 64 flavonoids, 52 terpenoids, 37 organic acids, 6 phenylpropanoids, 5 phenols, and 19 other phytochemicals, were successfully characterized. In addition, the fragmentation pathways and characteristic fragments of some representative compounds were elucidated. The results offered clear insights into its chemical profile, thereby facilitating quality control and advancing pharmacological research.