Identification on chemical constituents of aqueous extract of Scrophulariae Radix by UPLC-LTQ-Orbitrap HRMS combined with cleavage pathways / 中草药

ABSTRACT

Objective: To rapidly identify the chemical constituents from the aqueous extract of Scrophulariae Radix by UPLC-LTQ- Orbitrap HRMS combined with cleavage pathways of different chemical constituent cluster. Methods: The analysis was performed on an Acquity UPLC® BEH C18 column (100 mm ×2.1 mm, 1.7 μm). The mobile phase consisted of methanol and 0.1% formic acid aqueous solution was used for gradient elution, with a flow rate of 0.20 mL/min. ESI ion source was applied for mass spectra under positive mode. Results: The cleavage pathways of iridoids and phenylpropanoids were summarized based on mass data of standards. The constituents of the aqueous extract of Scrophulariae Radix were further analyzed by using the mass data and element compositions analysis, and referring with the cleavage pathways, literatures and ClogP value. A total of 61 constituents were identified, including 28 iridoids, 27 phenylpropanoids, and six others. Among them, three acetylangoroside C and methoxylscrophuloside B4 were new compounds, and stegioside III was identified from Scrophulariae Radix for the first time. Conclusion: UPLC-LTQ-Orbitrap HRMS can rapidly and comprehensively characterize the chemical constituents of the aqueous extract of Scrophulariae Radix, which provides a reference for the clarification of efficacy material basis and quality control of Scrophulariae Radix.