诊断离子技术在中药质谱分析中的应用

Application of Diagnostic Ion Technology in Mass Spectrometry Analysis of Traditional Chinese Medicine

诊断离子是指在质谱碰撞过程中产生的能够代表某一类成分特征裂解行为的碎片离子。以诊断离子为基础,通过手动或自动过滤的方式对复杂中药样品中化学成分的结构类型进行快速判断、辅助化学成分的鉴定,是目前广泛采用的数据后处理方法。相比于质量亏损过滤、中性丢失过滤和分子网络等数据处理技术,诊断离子技术可以鉴定含有未知取代基的成分,且可在一定程度上消除大量杂质和共流出成分产生的干扰,在中药非靶向鉴定中具有独特的优势。该文对近十年来诊断离子技术在黄酮类、生物碱类、苯丙素类、酚酸类、萜类、甾体类等中药不同类型化学成分质谱鉴定中的应用进行总结,并对其后续发展进行了讨论和展望。

Liquid chromatography-tandem mass spectrometry(LC-MS/MS)is an effective tool for material basis research of traditional Chinese medicines(TCMs).However,it remains a great challenge in processing the complex LC-MS/MS data due to the inherent complexity of TCMs.Diagnostic ions are fragment ions representing the characteristic fragmentation behavior of a specific structure type,which are generated by collision-induced dissociation in tandem mass spectrometry.It is a popular data post-processing method to use diagnostic ions as filter to process raw data manually or automatically,and thus to identify the structural types of components in complex TCM samples.Compared with multiple data-processing approaches,such as mass defect filtering(MDF),neutral loss filtering(NLF)and molecular networking(MN),diagnostic ion technology could realize the identification of components with unknown substituents and eliminate the interference of impurities or co-elution components to a certain extent,which has unique advantages in the non-targeted identification of components in TCM.This article summarizes the application of diagnostic ion technology in mass spectrometry analysis of chemical components in TCM,including flavonoids,alkaloids,phenylpropanoids,phenolic acid,terpenoids and steroids in the past ten years.The development of diagnostic ion technology is also looked forward.