Rapid Identification of Chemical Constituents in Psoralea coryifolia by UPLC-Q-TOF-MS^E Combined with UNIFI Informatics Platform

Psoralea coryifolia is the dry mature fruit of Psoralea coryifolia L.. Oral administration of P. coryifolia can treat a disease called shenxu, which means deficiency of the kidney, while external application of P. coryifolia can cure vitiligo and alopecia areata. There are many compounds in P. coryifolia, including coumarins, flavonoids, indophenols and other chemical components. The active ingredients in P. coryifolia include psoralen, isopsoralen, psoralidin, bavachinin, isobavachalcone, neobavaisoflavone, bakuchiol and 3-hydroxybakuchiol. Ultra-high performance liquid chromatography coupled with quadrupole time-of-flight mass spectrometry (UPLC-Q-TOF-MS^E) was widely used for separation and identification of chemical components from traditional Chinese medicine. It has high sensitivity, high resolution and strong characterization ability. The data collected by UPLC-Q-TOF-MS^E technology include low-energy channels and high-energy channel fragmentation information, which can be used for characterization of compounds rapidly. The traditional method for identifying compounds is to manually extract the chromatographic peaks and combine the fragment ions, retention time and other information to analyze the mass spectrometry data of the compounds. The UNIFI screening platform can help researchers to identify compounds faster. It can automatically match the theoretical fragment and mass fragment information of the compound in the database, and obtain the identification results. In the experiment, UPLC-Q-TOF-MS^E technology combined with UNIFI screening platform was used to analyze and identify the chemical components of P. coryifolia. The chemical composition of P. coryifolia was ultrasonically extracted by a 70% methanol solution. An Acquity BEH C18 column (50 mm×2.1 mm×1.7 μm) was used for the chromatographic separation. Gradient elution was carried out with 0.1% formic acid water (A) and acetonitrile (B) as the mobile phase. The column temperature was 35 ℃, the sample chamber temperature was 4 ℃, the flow rate was 0.3 mL/min, and the injection volume was 2 μL. In addition, neobavaisoflavone, psoralen, isopsoralen and psoralidin were analyzed by mass spectrometry for verification of compound identification results. Moreover, UNIFI screening platform combined with literature data and standard product information were used to identify compounds. A total of 44 compounds, including 28 flavonoids, 10 coumarins, 2 monoterpenoids, and 4 other components were identified in P. coryifolia, and 12 of which were found for the first time. This method can help to further explore the quality control, medicinal ingredients and pharmacological effects of P. coryifolia.