目的 采用UPLC-LTQ-Orbitrap HRMS法结合不同化学成分群的特征裂解途径对玄参水提物中的化学成分进行快速定性分析。方法 采用Acquity UPLC^® BEH C₁₈柱（100 mm×2.1 mm，1.7 μm），以甲醇-0.1%甲酸水溶液为流动相，梯度洗脱，体积流量为0.2 mL/min，质谱使用ESI离子源，正离子模式下采集数据。结果 根据对照品质谱数据总结出环烯醚萜类和苯丙素类成分的裂解规律。通过分析玄参水提物的质谱数据及化合物元素组成，并结合裂解规律和相关文献及ClogP值等，鉴定出61个化合物，包括28个环烯醚萜类、27个苯丙素类以及6个其他类。其中3个乙酰化安格洛苷C和methoxylscrophuloside B4为新化合物，stegioside Ⅲ为玄参中首次发现。结论 UPLC-LTQ-Orbitrap HRMS法能够对玄参水提物中化学成分进行快速、全面地分析，为玄参的药效物质基础阐明和质量控制提供参考。

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.

国家自然科学基金资助项目（81774101）