Rapid discovery and identification of 68 compounds in the active fraction from Xiao–Xu–Ming decoction (XXMD) by HPLC–HRMS and MTSF technique

Xiao–Xu–Ming decoction (XXMD) was a traditional Chinese prescription and first recorded in “Bei Ji Qian Jin Yao Fang”. It has been widely used to treat theoplegia and the sequel of theoplegia in China. In the present work, high-performance liquid chromatography coupled with high resolution mass spectrometry (HPLC–HRMS) combined with the mass spectral tree similarity filter technique (MTSF) was used to rapidly discover and identify the compounds of the active fraction of XXMD. A total of 3362 compounds were automatically detected by HPLC–HRMS, and final 68 compounds were identified in the active fraction of XXMD, including 14 templated compounds (reference compounds), 50 related compounds fished by MTSF technique, and 4 unrelated compounds identified by manual method. This study successfully applied MTSF technology for the first time to discover and identify the components of Chinese prescription. The results demonstrated that MTSF technique should be useful to the discovery and identification of compounds in Chinese prescription. This study also proved that MTSF can be applied to the targeted phytochemical separation.

Graphical abstractUsing MTSF technique, 50 related chemical components (red indication, 1–50) of Xiao–Xu–Ming decoction was discovered and identified based on the 14 templated compounds (green target recognition, R1–R14). These results showed that this technology has the advantage of rapidly identifying components of Chinese prescription. Notably, the unrelated peak is the compounds whose structures exhibited significant difference from the 14 templated compounds (such as orange indication, N1–N4). Such information will contribute to the research on targeted phytochemical separation.Figure optionsDownload full-size imageDownload as PowerPoint slide