基于UPLC-Q-TOF-MS/MS及GNPS技术的炮附片二萜类生物碱成分

Diterpenoid alkaloids of the processed products of Aconiti Lateralis Radix Praeparata based on UPLC-Q-TOF-MS/MS and GNPS

炮附片(PAC)是一种具有强心、抗炎和抗风湿性关节炎等药理活性的中药,二萜类生物碱成分为PAC的主要活性成分。为全面分析PAC的二萜类生物碱成分并挖掘其潜在的新成分,采用超高效液相色谱结合四极杆飞行时间质谱(UPLC-Q-TOF-MS/MS)结合GNPS(global natural products social molecular networking)策略,对PAC的成分进行快速表征,并根据GNPS分子网络中每个簇的特征发现未知或痕量的天然产物,挖掘其新成分。结果共鉴定了123个化合物,双酯型二萜类生物碱(DDAs)21个,长链脂型二萜类生物碱(Lipo-As)11个,单酯型二萜类生物碱(MDAs)43个,无酯型二萜类生物碱(ADAs)47个,多酯型二萜类生物碱(PDAs)1个,其中包含34个潜在的新生物碱。该研究采用了一种基于GNPS分子网络的筛选方法,显著提高了发现和鉴定痕量新型天然产物的效率,扩展了对PAC的化学物质基础的理解。

The processed product of Aconiti Lateralis Radix Praeparata(PAC)is a traditional Chinese medicine with cardiac,anti-inflammatory,and rheumatoid arthritis activities.The diterpenoid alkaloids are the main active ingredients of PAC.In order to comprehensively analyze the composition of diterpenoid alkaloids in PAC and explore its potential and new compounds,this study used ultra-high-performance liquid chromatography combined with quadrupole time-of-flight mass spectrometry(UPLC-Q-TOF-MS/MS)coupled with a GNPS(global natural products social molecular networking)strategy to quickly characterize the compositions of PAC.And the GNPS excavated new molecular weight to discover the unknown or trace natural products based on the characteristics of each cluster.A total of 123 compounds were characterized,including 21 diester diterpenoid alkaloids(DDAs),11 lipo alkaloids(Lipo-As),43 monoester diterpenoid alkaloids(MDAs),47 aminoalcohol-diterpenoid alkaloids(ADAs),1 polyester diterpenoid alkaloid(PDAs).34 of them were discovered for the first time.This study utilized a GNPS-based screening approach with a significant increase of efficiency for the discovery and identification of trace novel natural products.The results have expanded our understanding of the chemical material of PAC.