Full
Outline
Rapid and accurate identification of chemical components in classical famous formulas is a crucial aspect of their modern research. This study aimed to establish a method for the rapid identification of chemical components in the mass spectrometry data of Xie Bai San by integrating multi-point mass defect filtering (MDF) and molecular networking (MN) techniques, to achieve accurate and comprehensive characterization of its constituents. The mass spectrometric data of Xie Bai San decoction was acquired using ultra-high performance liquid chromatography coupled with quadrupole-Orbitrap tandem mass spectrometry (UHPLC-Q-Orbitrap-MS/MS) in both positive and negative ion modes. The MDF method was employed, utilizing set multi-point mass defect filtering windows to identify structurally similar compounds. The MN approach was applied to create a GNPS molecular network based on the similarity of MS/MS fragmentation patterns, and Cytoscape 3.6.1 software was used to identify clusters of structurally similar molecules, enabling the identification of homologous components via probe molecules. Using the aforementioned methods, combined with retention time, accurate molecular mass, and secondary MS/MS fragmentation characteristics, and based on database and relevant literature information, a total of 185 compounds were identified in the Xie Bai San decoction. These included 54 flavonoids, 42 alkaloids, 17 saponins, 16 stilbenes, 34 organic acids, 15 phenylpropanoids, and 7 other types of compounds. Among these, 46 compounds were reported for the first time in the Xie Bai San formula or its constituent herbs. This study successfully achieved the rapid, accurate, and comprehensive characterization of the chemical components in Xie Bai San decoction. It provides a chemical component foundation for research on the pharmacodynamic material basis and quality control of Xie Bai San compound preparations, and also offers a methodological reference for the rapid identification of chemical components in complex traditional Chinese medicine systems.
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| 科 Family | 属数 Number of genus | 种数 Number of species | 占总种数比例 Percentage of total species (%) | 属 Genus | 种数 Number of species | 占总种数比例 Percentage of total species (%) |
|---|---|---|---|---|---|---|
| 鹅膏菌科Amanitaceae | 2 | 11 | 5.26 | 鹅膏菌属 Amanita | 10 | 4.78 |
| 小菇科 Mycenaceae | 2 | 12 | 5.74 | 丝盖伞属 Inocybe | 5 | 2.39 |
| 多孔菌科 Polyporaceae | 8 | 14 | 6.70 | 蜡蘑属 Laccaria | 5 | 2.39 |
| 红菇科 Russulaceae | 3 | 23 | 11.00 | 小皮伞属 Marasmius | 6 | 2.87 |
| 小菇属 Mycena | 11 | 5.26 | ||||
| 光柄菇属 Pluteus | 5 | 2.39 | ||||
| 红菇属 Russula | 17 | 8.13 | ||||
| 栓菌属 Trametes | 5 | 2.39 |
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