Rapid identification of components in Wuzhuyu Decoction using UHPLC Q-Exactive Orbitrap MS~n and molecular network technology.
10.19540/j.cnki.cjcmm.20220705.305
- Author:
Jian-Ye QUAN
1
;
Bin FAN
1
;
An LIU
2
;
Jian SUN
1
;
Peng CHEN
1
;
Chun-Guo WANG
3
;
Yong-Lie ZHAO
4
;
Cun ZHANG
2
;
Xin-Qi DENG
2
;
Zhi-Wei JING
5
Author Information
1. Experimental Research Center, China Academy of Chinese Medical Sciences Beijing 100700, China.
2. Institute of Chinese Materia Medica, China Academy of Chinese Medical Sciences Beijing 100700, China.
3. Beijing Research Institute of Chinese Medicine, Beijing University of Chinese Medicine Beijing 100029, China.
4. the Third Affiliated Hospital of Beijing University of Chinese Medicine Beijing 100029, China.
5. Institute of Basic Research in Clinical Medicine, China Academy of Chinese Medical Sciences Beijing 100700, China.
- Publication Type:Journal Article
- Keywords:
UHPLC Q-Exactive Orbitrap MS;
Wuzhuyu Decoction;
molecular network;
multistage fragments
- MeSH:
Tandem Mass Spectrometry/methods*;
Chromatography, High Pressure Liquid/methods*;
Drugs, Chinese Herbal/chemistry*;
Quality Control
- From:
China Journal of Chinese Materia Medica
2023;48(1):71-81
- CountryChina
- Language:Chinese
-
Abstract:
Wuzhuyu Decoction, the classical formula recorded in the Treatise on Febrile Diseases(Shang Han Lun), has been included in the Catalogue of Ancient Classic Prescriptions(the First Batch). Consisting of Euodiae Fructus, Ginseng Radix et Rhizoma, Zingiberis Rhizoma Recens, and Jujubae Fructus, it is effective in warming the middle, tonifying deficiency, dispelling cold, and descending adverse Qi, and is widely applied clinically with remarkable efficacies. For a classical formula, the chemical composition is the material basis and an important premise for quantity value transfer. This study aimed to establish a rapid identification method of chemical components in Wuzhuyu Decoction by high-resolution mass spectrometry(HR-MS) and molecular network. AQUITY UPLC BEH C_(18) column(2.1 mm×100 mm, 1.7 μm) was used for sample separation, and acetonitrile-0.1% formic acid in water was used as mobile phases for gradient elution. Q-Exactive Orbitrap MS data were collected in positive and negative ion modes, and GNPS molecular network was plotted according to the similarity of MS/MS fragmentation modes. Cytoscape 3.6.1 was used to screen molecular clusters with similar structures. Finally, the chemical components of Wuzhuyu Decoction were rapidly identified according to the controls, as well as the information of retention time, accurate relative molecular weight of HR-MS, and MS/MS multistage fragments. A total of 105 chemical components were identified in Wuzhuyu Decoction. This study can provide data for the follow-up quality control, standard substance research, and pharmacodynamic material research on Wuzhuyu Decoction, as well as references for the rapid qualitative analysis of the chemical components of Chinese medicine.
