The combination of UHPLC-HRMS and molecular networking improving discovery efficiency of chemical components in Chinese Classical Formula

Abstract Background It is essential to identify the chemical components for quality control methods establishment of Chinese Classical Formula (CCF). However, CCF are complex mixture several herbal medicines with huge number different compounds and they not equal combination from each herb due particular formula ratio preparation techniques. Therefore, it time-consuming in a by analyzing LC–MS/MS data one one, especially unknown components. Methods An ultra-high pressure liquid chromatography-linear ion trap-orbitrap high resolution mass spectrometry (UHPLC-LTQ-Orbitrap-MS/MS) approach was developed comprehensively profile characterize multi-components Erdong decoction composed eight as an example. Then MS analyzed MS/MS-based molecular networking these similar structures were connected other into cluster network map. known map identified their structures. Results Based on clusters networking, 113 rapidly tentative identification first time negative mode, which including steroidal saponins, triterpenoid flavonoid O -glycosides C -glycosides. In addition, 10 alkaloids tentatively positive mode Nelumbinis folium comparison literatures. Conclusion technique very useful rapid CCF. decoction, this method suitable major