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Rapid identification of the chemical components in the Sishen pills based on UHPLC-Q TOF MS/MS and feature-based molecular networking
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Shu-ting YU1, 2, Wei-wei WU3, Gui-fang YE3, Jing-chao SHI1, 3, Xue-mei QIN1, 4, **, Zhen-yu LI1, 4, **
Chinese Journal of Pharmaceutical Analysis | 2025, 45(5) : 802 - 820
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Chinese Journal of Pharmaceutical Analysis | 2025, 45(5): 802-820
• Ingredient Analysis •
Rapid identification of the chemical components in the Sishen pills based on UHPLC-Q TOF MS/MS and feature-based molecular networking
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Shu-ting YU1, 2, Wei-wei WU3, Gui-fang YE3, Jing-chao SHI1, 3, Xue-mei QIN1, 4, **, Zhen-yu LI1, 4, **
Affiliations
  • 1. Institute of Taihang Materia Medica, Shanxi University of Chinese Medicine, Jinzhong 030619, China
  • 2. Experimental Management Center, Shanxi University of Chinese Medicine, Jinzhong 030619, China
  • 3. School of Traditional Chinese Materia Medica and Food Engineering, Shanxi University of Chinese Medicine, Jinzhong 030619, China
  • 4. Modern Research Center for Traditional Chinese Medicine of Shanxi University, Taiyuan 030006, China
doi: 10.16155/j.0254-1793.2024-0507
Outline
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Objective: To establish a rapid analytical method for chemical components in complex traditional Chinese medicine (TCM) based on an integrated strategy combining ultra high performance liquid chromatography-quadrupole-time-of-flight mass spectrometry (UHPLC-Q TOF MS/MS) with feature-based molecular networking(FBMN), so as to systematically characterize the chemical components in Sishen pills. Methods: MS data for Sishen pills were acquired using UHPLC-Q TOF MS/MS, with separation performed on on a Waters HSS T3 column(2.1 mm×100 mm, 1.8 µm). The mobile phase was consisted of a gradient elution of 0.1% formic acid in water(A) and acetonitrile (B) at a flow rate of 0.3 mL · min-1. The electrospray ionization (ESI) source was used for both positive and negative ion modes, with a scan range of m/z 80 to 1 500. The data were uploaded to the Global Natural Product Social Molecular Networking (GNPS) to create a FBMN for Sishen pills. Results: A total of 131 compounds were identified in Sishen pills, by analyzing retention time, accurate molecular mass, MS2 fragmentation characteristics, comparison with reference standards and self-established database, as well as utilizing FBMN for predicting structural similarity of compounds. These compounds included 27 alkaloids, 63 flavonoids, 11 phenylpropanoids, 14 phenols, 8 terpenoids, and 8 other compounds. Conclusion: In this study, the chemical components of Sishen pills are quickly and comprehensively characterized, which layes a foundation for the effective materials and quality control research of Sishen pills. The study also provides insights for the rapid analysis of chemical constituents in other TCM formulas.

Sishen pills  /  ultra high performance liquid chromatography-quadrupole-time-of-flight mass spectrometry  /  FBMN  /  alkaloids  /  flavonoids  /  phenylpropanoids
Shu-ting YU, Wei-wei WU, Gui-fang YE, Jing-chao SHI, Xue-mei QIN, Zhen-yu LI. Rapid identification of the chemical components in the Sishen pills based on UHPLC-Q TOF MS/MS and feature-based molecular networking[J]. Chinese Journal of Pharmaceutical Analysis, 2025 , 45 (5) : 802 -820 . DOI: 10.16155/j.0254-1793.2024-0507
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Year 2025 volume 45 Issue 5
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doi: 10.16155/j.0254-1793.2024-0507
  • Receive Date：2024-08-08
  • Online Date：2025-12-12
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  • Received：2024-08-08
Funding
Affiliations
    1. Institute of Taihang Materia Medica, Shanxi University of Chinese Medicine, Jinzhong 030619, China
    2. Experimental Management Center, Shanxi University of Chinese Medicine, Jinzhong 030619, China
    3. School of Traditional Chinese Materia Medica and Food Engineering, Shanxi University of Chinese Medicine, Jinzhong 030619, China
    4. Modern Research Center for Traditional Chinese Medicine of Shanxi University, Taiyuan 030006, China
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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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