Systematic Analysis of the Chemical Components of Gentiana urnula Harry Sm Using SIRIUS and Liquid Chromatography High-Resolution Mass Spectrometry

Rationale Gentiana urnula Harry Sm is a frequently utilized traditional Chinese medicine (TCM) with applications in the treatment of a range of ailments including jaundice, gastrointestinal ulcers, and influenza. Despite its widespread uses, there is a lack of comprehensive researches on the chemical composition. Methods This study integrated SIRIUS, quantitative structure-retention relationship (QSRR), and liquid chromatography high-resolution mass spectrometry (LC-HRMS) to identify the compounds in Gentiana urnula Harry Sm. Results A total of 213 compounds were identified with high confidence based on retention time (t R ), MS 1 , and MS/MS. Among the 213 compounds, 26 compounds were positively identified firstly in Gentiana urnula Harry Sm. More than 5000 compounds were classified based on MS/MS. Spatial distribution revealed the similarities in compound between roots and stems, while differences were observed between leaves and flowers. Conclusions This study lays the foundation for further investigations into the biological activity and pharmacological mechanism of Gentiana urnula Harry Sm.