UPLC-Q-TOF-MS^E技术结合UNIFI数据库快速定性分析黄牡丹化学成分

Rapid identification on chemical constituents in roots of Paeonia delavayi var. lutea by UPLC-Q-TOF-MS^E combined with UNIFI informatics platform

目的应用超高效液相色谱仪联用四级杆串联飞行时间质谱仪(UPLC-Q-TOF-MSE)结合UNIFI天然产物信息平台对黄牡丹Paeonia delavayi var.lutea的化学成分进行快速定性分析。方法应用时间依赖型MSE方式采集样品质谱数据,结合自动检出及人工核对方法分析黄牡丹化学成分。结果通过UNIFI数据库自动检出、在线及离线数据库的检索和相关文献的人工核对,鉴定了57个化合物,包括单萜苷、酚酸、鞣酸、丹皮酚和三萜等类化合物。结论本方法可以快速全面地定性分析黄牡丹根的化学成分,为黄牡丹的质量控制和药效物质基础的阐明提供参考。

Objective To rapidly identify the chemical constituents of Paeonia delavayi var. lutea roots by ultra-high performance liquid coupled with quadrupole time-of-flight mass spectrometry（UPLC-Q-TOF-MSE） and UNIFI informatics platform. MethodsTime-dependent MSE data-acquistion mode was applied to acquire mass spectrometric data, and then the chemical constituents were identified by automatic identification and artificial identification. Results Totally 57 compounds were identified, including monoterpene glycosides, phenolic acids, tannins, paeonols, and triterpenes. Conclusion UPLC-Q-TOF-MSE combined with UNIFI database could be used to rapidly and comprehensively characterize the chemical constituents of P. delavayi var. lutea roots. This study provides a reference for quality control of P. delavayi var. lutea roots and clarifying the material basis of its efficacy.