Targeted characterization and guided isolation of chemical components in Scrophulariae Radix based on LC-MS

How to achieve rapid characterization and efficient isolation of chemical components from traditional Chinese medicines (TCMs) is what the researchers have been exploring. Herein, a strategy integrated diagnostic ion filtering (DIF) and selected ion recording (SIR)-based screen was firstly proposed and successfully applied for targeted characterization and guided isolation of the chemical components from Scrophulariae Radix, one of TCMs. After acquiring the Q-TOF-MS/MS untargeted data, 128 compounds were characterized based on DIF, a self-built database and comparison of the related literatures, in which 38 compounds were reported for the first time. Subsequently, the SIR method of UPLC-QqQ-MS/MS was adopted to guide the isolation of potential new compounds. Finally, three new compounds together with one known compound with the same skeleton were isolated, and unambiguously elucidated by NMR and acid hydrolysis. These results indicated that this integrated analytical approach is effective and reliable in targeted characterizing chemical components and isolating new compounds from the extract of Scrophulariae Radix.