基于UPLC-Q-TOF/MSE的UNIFI质谱数据库建立及其在血脂康胶囊化学成分的快速分析中的应用

Rapid identification of chemical constituents in Xuezhikang Capsule by UPLC-Q-TOF/MS'combined with the establishment of UNIFI MS database

本研究采用UPLC-Q-TOF/MSE技术结合UNIFI数据库开发了快速、全面、准确、高效的血脂康胶囊化学成分定性分析方法。利用化合物名称、分子量、分子式、结构式等信息建立UNIFI数据库,并依据高分辨质量数、同位素分布、质量偏差、碎片离子匹配度、色谱保留行为等信息进行数据库自动检索,实现药材和制剂中天然产物的定性鉴定。结合手动确证,在血脂康胶囊及红曲药材中鉴定到82种化学成分,对于其中的有机酸类、黄酮类、莫纳克林类、红曲色素类主要成分进行了质谱裂解规律分析,确保鉴定准确度,多种莫纳可林类化合物为首次采用LC-MS工作流程实现定性分析。综上,本研究通过LC-MS技术阐明了血脂康胶囊的化学物质基础,为血脂康胶囊中药制造过程中的关键质量属性控制和一致性评价提供了扎实的实验数据支持,为基于血脂康胶囊的药效物质基础研究提供支撑。

An UPLC-Q-TOF/MSE technology coupled with UNIFI database was used to develop a rapid,high coverage,accurate and efficient chemical composition qualitative method for Xuezhikang Capsule.A UNIFI database was established utilizing compound name,formula,structure,following automatic matching with high-resolution mass numbers,isotope distributions,mass deviations,fragment ion matching,and chromatographic retention features in UNIFI database to achieve the qualitative results of natural products in Xuezhikang Capsules.Combined with manual confirmation,82 chemical components were identified in Xuezhikang Capsules,and the Ms?fragmentation pathway of typical organic acids,flavonoids,monacrines,and monascus were analyzed to ensure accuracy of the LC-MS workflow.This study clarified the chemical substance basis of Xuezhikang Capsules by LC-MS technology,providing experimental data support for the identification of key quality attributes,quality control and consistency evaluation in the manufacturing process of Xuezhikang Capsules.