Analysis of Differential Compounds of Poria cocos Medicinal Materials by Integrated Qualitative Strategy Based on UPLC-Q-Orbitrap-MS
10.13422/j.cnki.syfjx.20250369
- VernacularTitle:基于UPLC-Q-Orbitrap-MS的整合定性策略分析茯苓类药材差异化学成分
- Author:
Jiayuan WANG
1
;
Xiaohan FAN
1
;
Xiaoxiao WEI
1
;
Rong CAO
1
;
Jin WANG
2
;
Lei WANG
2
;
Fengqing XU
1
;
Shunwang HUANG
3
;
Deling WU
1
;
Hongsu ZHAO
1
Author Information
1. School of Pharmacy，Traditional Chinese Medicine（TCM） Processing Inheritance Base of National Administration of TCM，Ministry of Education-Anhui Province Joint Collaborative Innovation Center for Quality Improvement of Anhui Genuine Chinese Medicinal Materials， Anhui Province Key Laboratory of New Manufacturing Technology of TCM Decoction Pieces， School of Pharmacy，Anhui University of Chinese Medicine，Hefei 230012，China
2. Hefei Jishengyuan Pharmaceutical Co. Ltd.，Hefei 230088，China
3. Hefei Innovative Pharmaceutical Technology Co. Ltd.，Hefei 230088，China
- Publication Type:Journal Article
- Keywords:
molecular network;
mass defect filtering;
ultra performance liquid chromatography-quadrupole-electrostatic field orbital trap high-resolution mass spectrometry（UPLC-Q-Orbitrap-MS）;
multivariate statistical analysis;
differential compounds;
identification of ingredients;
triterpenoid components
- From:
Chinese Journal of Experimental Traditional Medical Formulae
2025;31(7):148-156
- CountryChina
- Language:Chinese
-
Abstract:
ObjectiveTo establish a rapid analytical method for identifying the differential components in Poria cocos medicinal materials based on ultra performance liquid chromatography-quadrupole-electrostatic field orbital trap high-resolution mass spectrometry（UPLC-Q-Orbitrap-MS）， combined with mass defect filtering（MDF） and molecular network integration techniques. MethodsUPLC-Q-Orbitrap-MS was used for MS data acquisition and identification of P. cocos medicinal materials， with the help of MDF for the study of cleavage behavior and structural identification of triterpenoids. According to the similarity of MS/MS fragmentation patterns of each component， global natural product social molecular network（GNPS） was established， and Cytoscape 3.6.1 was used to screen molecular clusters with similar structures and the the structure of main compound classes were identified and confirmed. Multivariate statistical analyses such as principal component analysis（PCA） and orthogonal partial least squares-discriminant analysis（OPLS-DA） were used to screen the differential components of the five P. cocos medicinal materials with the variable importance in the projection（VIP） value>1 and P<0.05 as the criteria. ResultsA total of 66 compounds were identified by database comparison， 8 compounds were newly identified by MDF， 28 compounds were newly identified by GNPS， and a total of 102 chemical compounds were identified， including 43 triterpenoids， 16 saccharides， 26 amino acids and peptides， 3 nucleosides， and 14 other compounds. Triterpenoids were predominant in Poriae Cutis and wild Fushen， amino acids and peptides were the most abundant in Poria and cultivated Fushen， carbohydrates were the most abundant in Poriae Cutis. Type Ⅰ and Ⅱ triterpenoids had higher amounts in Poria and cultivated Fushen， type Ⅲ triterpenoids were more abundant in Poriae Cutis， all four types of triterpenoids were higher in Fushenmu， and type Ⅰ， Ⅱ， and Ⅳ triterpenoids were higher in wild Fushen. A total of 12 common differential chemical constituents were screened， including serine， guanosine， gallic acid， 2-octenal， maltotriose， trametenolic acid， dehydroeburicoic acid， dehydrotrametenolic acid， poricoic acid A， poricoic acid B， poricoic acid E and G， but the relative contents of them varied significantly among different medicinal materials. ConclusionAmong the five P. cocos medicinal materials， the types of constituents are generally similar， but their relative contents differed significantly among these medicinal materials， especially in the distribution of triterpenoids. The integration of UPLC-Q-Orbitrap-MS， MDF and GNPS can provide a reference for the rapid qualitative analysis of other Chinese medicines.
