A complementary and integrated strategy for multicomponent characterization and attribution of Danning tablet based on convergence and liquid chromatography combined with mass spectrometry

Danning tablet (DNT) is a traditional Chinese medicine (TCM) that contains seven herbal ingredients. It has been clinically used to treat liver and gallbladder diseases in humans. However, the complex composition of TCM prescriptions makes it challenging to fully analyze different polar range compounds. The supercritical fluid chromatography (SFC) method has stronger selectivity for weak polarity and low volatility substances. In contrast, ultra-high performance liquid chromatography (UHPLC) has stronger selectivity for compounds with strong polarity and high boiling points, which offsets the disadvantages of SFC. We aimed to establish a complementary and integrated strategy for multicomponent characterization and attribution of DNT based on ultra-performance convergence chromatography (UPCC) and UHPLC combined with quadrupole-time-of-flight mass spectrometry (QTOF-MS) and identify the potential qualitative indicator. The chemical compounds of DNT were analyzed by matching the self-built databases on the UNIFI platform. Network pharmacology was used to verify the reasonableness of the qualitative indicators with the relevant targets and the enrichment pathways related to the treatment of DNT. A total of 247 compounds were characterized. Specifically, the UPCC-QTOF-MS technology individually characterized 73 compounds. The UHPLC-QTOF-MS technology individually characterized 75 compounds. As a result, the study defined 11 compounds as the potential qualitative indicators. The relevant targets and the enrichment pathways related to the treatment of DNT were constructed. This study completed the comprehensive characterization of the full coverage of the polarity of DNT. The potential qualitative indicators can be extended to improve the accuracy of DNT quality evaluation.