Research on chemical components of Danggui Beimu Kushen Pills based on UPLC-Q-TOF-MS/MS and in-depth analysis of feature-based molecular network
SUN Yan
CHENG Mei-ling
LI Zhi-xuan
WANG Rui
WANG Ying-li
QIN Xue-mei
LIU Rui
Abstract：Objective:To establish an indepth analytical method combining chromatography-high resolution mass spectometry with feature-based molecular networking(FBMN)for the comprehensive analysis and identification of chemical components in D-anggui Beimu Kushen Pills(DBKP).Methods:Mass spectrometry data of DBKP were collected in the positive and negative ion modes with ultra-high performance liquid chromatography-quadrupole-time of flight mass spectrometry(UPLC-Q-TOF-MS/MS).The acquired mass spectrometry data were used to construct the FBMN through the Global Natural Products Social Molecular Networking(GNPS)platform,and the network was visualized using Cytoscape 3.10.2 software.On this basis,the known nodes in FBMN were marked by comparison of reference substances,self-established and public databases,and redundant nodes were identified and excluded by combining chromatographic retention time and MS/MS data to improve the accuracy of the known node labeling.Then,their related nodes were inferred according to the network relationship and MS/MS date.Results:A total of 208 chemical constituents were identified from the DBKP by removing the redundant nodes in the molecular clusters of flavonoids and phthalides,including 84 flavonoids,34 phthalides,61 alkaloids,and 29 other compounds.Conclusion:The established liquid chromatography-mass spectrometry technology combined with FNMN in-depth analysis method effectively minimizes the false-positive results of redundant nodes.The chemical composition of DBKP can be rapidly,systematically and accurately identified,providing a reference for further study of its pharmacodynamic material basis.
Keywords：Danggui Beimu Kushen PillsUPLC-Q-TOF-MS/MSfeature-based molecular networkingin-depth analysis of molecular networkredundant nodeschemical composition
Publication Date：2026-03-15
Online Publishing Date：2026-08-14(First online date of this platform, not the publication date of the document)
Pages：12( 500-511 )