Volatile Component Differences in Xihuangwan Prepared with Natural and Artificial Musk Based on Non-targeted and Targeted Metabolomics
10.13422/j.cnki.syfjx.20251968
- VernacularTitle:基于非靶向与靶向代谢组学探究天然与人工麝香组方西黄丸中挥发性成分的差异
- Author:
Jing WANG
1
;
Fangzhu XU
1
;
Li MENG
2
;
Qizhen ZHU
1
;
Huanjun ZHAO
1
;
Caina YU
1
;
Xuelian CHEN
3
;
Hui GAO
1
;
Zimin YUAN
1
Author Information
1. Liaoning University of Traditional Chinese Medicine（TCM），Dalian 116600，China
2. Liaoning Academy of TCM，Shenyang 110034，China
3. Guangdong Maternal and Child Health Hospital，Guangzhou 510000，China
- Publication Type:Journal Article
- Keywords:
Xihuangwan;
headspace solid-phase microextraction-gas chromatography-mass spectrometry（HS-SPME-GC-MS）;
GC-triple quadrupole MS（GC-QqQ-MS）;
natural musk;
artificial musk;
identification;
muscone;
dehydroepiandrosterone
- From:
Chinese Journal of Experimental Traditional Medical Formulae
2026;32(8):194-201
- CountryChina
- Language:Chinese
-
Abstract:
ObjectiveHeadspace solid-phase microextraction-gas chromatography-mass spectrometry（HS-SPME-GC-MS） and GC-triple quadrupole MS（GC-QqQ-MS） in combination with non-targeted and targeted metabolomics were employed to systematically analyze the chemical composition differences of Xihuangwan prepared with natural musk and artificial musk， and establish an identification system for them. MethodsThe volatile components of 9 batches of Xihuangwan samples from 8 manufacturers were analyzed by HS-SPME-GC-MS non-targeted metabolomics， and identified by comparing their MS data with the National Institute of Standards and Technology（NIST） spectral library. Orthogonal partial least squares-discriminant analysis（OPLS-DA） was used to identify differential volatile components of Xihuangwan prepared with natural musk and artificial musk. Additionally， GC-QqQ-MS targeted metabolomics was applied to quantify the levels of α-pinene， β-elemene， muscone， dehydroepiandrosterone， bornyl acetate， and octyl acetate in 27 batches of samples from 9 manufacturers. Cluster analysis， principal component analysis（PCA）， and partial least squares-discriminant analysis（PLS-DA） were conducted to further explore the differences in volatile components between Xihuangwan samples prepared with natural musk and artificial musk. ResultsNon-targeted metabolomics identified 291 volatile compounds in Xihuangwan， including alkanes， esters， alkanes， alcohols， ketones， naphthalenes and others. OPLS-DA analysis revealed distinct separation between Xihuangwan samples containing artificial musk（A1， C1， D1， E1， F1， G1， I1） and those containing natural musk（H1， H3）. A total of 30 differential metabolites were identified. The relative contents of these 30 differential metabolites were visualized using a radar chart， revealing significant differences in the levels of octanol， borneol acetate and muscone. Cluster analysis and PCA results from targeted metabolomics indicated that Xihuangwan could be classified into two distinct groups：one composed of natural musk（H1， H3） and the other of artificial musk， sample H2. PLS-DA identified muscone， octyl acetate， and dehydroepiandrosterone as key differential volatile components. Although no significant difference was observed in the content of octyl acetate between the two groups， statistically significant differences were found for muscone and dehydroepiandrosterone（P<0.05）. ConclusionMuscone and dehydroepiandrosterone can be used for the differentiation of Xihuangwan samples containing natural musk from those containing artificial musk. This study systematically and comprehensively analyzed the differences in the types and contents of major volatile components in Xihuangwan prepared with natural musk and artificial musk， providing a scientific basis for quality evaluation and control of Xihuangwan.
