基于UPLC-Q-TOF-MS/MS代谢组学技术筛选不同基原圆柏品种鉴别的化学标志物

Selection of chemical markers for identification of different species of Juniperri Caulis et Folium based on UPLC-Q-TOF-MS/MS metabonomics technology

本研究采用超高效液相色谱-四极杆-飞行时间质谱(UPLC-Q-TOF-MS/MS)非靶向代谢组学技术,分析鉴定圆柏药材的整体化学成分,并结合主成分分析和偏最小二乘判别分析筛选不同基原圆柏品种鉴别的化学标志物。结果共检测出58个化学成分,鉴定了其中46个化学成分,包括26个黄酮类、8个有机酸类及其衍生物、4个苯丙素类、3个萜类、5个其他类成分,其中methylsyringin和ekersenin为首次在圆柏中鉴定的成分。在正离子模式下筛选出12个品种鉴别的化学标志物,在负离子模式下筛选出13个品种鉴别的化学标志物。结果表明,UPLC-Q-TOF-MS/MS代谢组学技术结合化学计量学方法,可有效揭示不同基原圆柏药材的化学成分差异,为其品种鉴别和质量控制提供参考。

In this study,untargeted metabolomics technology based on ultra-high-performance liquid chromatography-quadrupole/time of flight mass spectrometry(UPLC-Q-TOF-MS/MS)was used to analyze and identify the overall chemical components of Juniperri Caulis et Folium.Chemical markers for the identification of different Juniperri Caulis et Folium species were screened by integrated principal component analysis and partial least squares discriminant analysis.A total of 58 chemical components were detected and 46 of them were identified,including 26 flavonoids,8 organic acids and their derivatives,4 phenylpropanoids,3 terpenoids,and 5 other components.Among them,methylsyringin and ekersenin were identified for the first time.In the positive ion mode,12 markers were screened,and in the negative ion mode,13 markers were screened for species identification.In summary,UPLC-Q-TOF-MS/MS metabonomics technology combined with chemometrics method can effectively reveal the chemical composition differences of different Juniperri Caulis et Folium species,and provide reference for its species identification and quality control.