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 CONCLUSIONS: This study lays the foundation for further investigations into the biological activity and pharmacological mechanism of Gentiana urnula Harry Sm.