National Engineering Research Center of TCM Standardization Technology, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 501 Haike Road, Shanghai 201203, China.
School of Pharmaceutical Sciences, University of Chinese Academy of Sciences, No. 19A Yuquan Road, Beijing 100049, China.
Molecules. 2022 Apr 4;27(7):2333. doi: 10.3390/molecules27072333.
The complexity of metabolites in traditional Chinese medicine (TCM) hinders the comprehensive profiling and accurate identification of metabolites. In this study, an approach that integrates enhanced column separation, mass spectrometry post-processing and result verification was proposed and applied in the identification of flavonoids in . Firstly, column chromatography fractionation, followed by liquid chromatography-tandem mass spectrometry was used for systematic separation and detection. Secondly, a three-level data post-processing method was applied to the identification of flavonoids. Finally, fragmentation rules were used to verify the flavonoid compounds. As a result, a total of 197 flavonoids were characterized in , among which seven compounds were unambiguously identified in level 1, 80 compounds were tentatively identified by MS-DIAL and Compound Discoverer in level 2a, 95 compounds were annotated by Compound discoverer and Peogenesis QI in level 2b, and 15 compounds were exclusively annotated by using SIRIUS software in level 3. This study provides an approach for the rapid and efficient identification of the majority of components in herbal medicines.
中药（TCM）代谢物的复杂性阻碍了代谢物的全面分析和准确鉴定。本研究提出了一种整合增强柱分离、质谱后处理和结果验证的方法，并应用于. 中的黄酮类化合物的鉴定。首先，采用柱层析分离，然后进行液相色谱-串联质谱进行系统分离和检测。其次，应用三级数据后处理方法对黄酮类化合物进行鉴定。最后，利用裂解规律对黄酮类化合物进行验证。结果，在. 中鉴定出 197 种黄酮类化合物，其中有 7 种化合物在 1 级中得到明确鉴定，80 种化合物在 2a 级中通过 MS-DIAL 和 Compound Discoverer 进行了初步鉴定，95 种化合物在 2b 级中通过 Compound Discoverer 和 Peogenesis QI 进行了注释，15 种化合物在 3 级中通过使用 Sirius 软件进行了专门的注释。本研究为中草药中大多数成分的快速、高效鉴定提供了一种方法。
