Direct analysis in real time mass spectrometry and multivariate data analysis: A novel approach to rapid identification of analytical markers for quality control of traditional Chinese medicine preparation

2012 ◽  
Vol 733 ◽  
pp. 38-47 ◽  
Author(s):  
Shanshan Zeng ◽  
Lu Wang ◽  
Teng Chen ◽  
Yuefei Wang ◽  
Huanbiao Mo ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Quality Control ◽  
Data Analysis ◽  
Chinese Medicine ◽  
Traditional Chinese Medicine ◽  
Multivariate Data Analysis ◽  
Direct Analysis ◽  
Rapid Identification ◽  
Novel Approach ◽  
Traditional Chinese Medicine Preparation

Rapid Identification of Chemical Constituents in Traditional Chinese Medicine Fufang Preparation Xianling Gubao Capsule by LC-linear Ion Trap/Orbitrap Mass Spectrometry

2013 ◽  
Vol 41 (05) ◽  
pp. 1181-1198 ◽  
Author(s):  
Yi Dai ◽  
Feng-Juan Tu ◽  
Zhi-Hong Yao ◽  
Bo Ding ◽  
Wen Xu ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Chinese Medicine ◽  
Traditional Chinese Medicine ◽  
Ion Trap ◽  
Chemical Constituents ◽  
Rapid Identification ◽  
Flavonoid Glycosides ◽  
Pharmacokinetic Studies ◽  
Linear Ion Trap ◽  
Orbitrap Mass Spectrometry

The traditional Chinese medicine fufang preparation "Xian-Ling-Gu-Bao" capsule (XLGB), which is composed of six herbal medicines, is popularly used for the treatment of osteoporosis. A reliable and effective method using LC-linear ion trap (LTQ)/Orbitrap mass spectrometry for rapid screening and identification of chemical constituents in "Xian-Ling-Gu-Bao" capsule is described in this paper. Based on the UV spectrum, mass spectrum, and the chemical components isolated from the original plants of XLGB, 118 compounds were identified or tentatively characterized, including 58 flavonoid glycosides, six prenylated flavonones, five prenylated isoflavones, six prenylated chalcones, four xanthone C-glycosides, 13 saponins, eight phenolic acids, five coumarins, three lignans, three iridoids, five phenethyl alcohol glycosides, one tanshinone and one alkaloid. This work might be helpful for the quality control and further pharmacokinetic studies of XLGB, and provided a good example for the rapid identification of chemical constituents in traditional Chinese medicine fufang preparation. Moreover, the identification strategy for the linkages of sugar residues in flavonol O-glycosides was summarized in the study. The diagnostic fragment ions at m/z 185 [ C 12 H 9 O 2] and 157 [ C 11 H 9 O ], which distinguish C -6 and C -8 prenylated flavonoids, were reported for the first time.

scholarly journals A Mass Spectrometry Based Metabolite Profiling Workflow for Selecting Abundant Specific Markers and Their Structurally Related Multi-Component Signatures in Traditional Chinese Medicine Multi‐Herb Formulae

2020 ◽  
Vol 11 ◽  
Author(s):  
Joëlle Houriet ◽  
Pierre-Marie Allard ◽  
Emerson Ferreira Queiroz ◽  
Laurence Marcourt ◽  
Arnaud Gaudry ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Quality Control ◽  
Chinese Medicine ◽  
High Resolution ◽  
Traditional Chinese Medicine ◽  
Secondary Metabolites ◽  
Metabolite Profiling ◽  
Specific Marker ◽  
Feature Maps ◽  
Starting Point

In Traditional Chinese Medicine (TCM), herbal preparations often consist of a mixture of herbs. Their quality control is challenging because every single herb contains hundreds of components (secondary metabolites). A typical 10 herb TCM formula was selected to develop an innovative strategy for its comprehensive chemical characterization and to study the specific contribution of each herb to the formula in an exploratory manner. Metabolite profiling of the TCM formula and the extract of each single herb were acquired with liquid chromatography coupled to high-resolution mass spectrometry for qualitative analyses, and to evaporative light scattering detection (ELSD) for semi-quantitative evaluation. The acquired data were organized as a feature-based molecular network (FBMN) which provided a comprehensive view of all types of secondary metabolites and their occurrence in the formula and all single herbs. These features were annotated by combining MS/MS-based in silico spectral match, manual evaluation of the structural consistency in the FBMN clusters, and taxonomy information. ELSD detection was used as a filter to select the most abundant features. At least one marker per herb was highlighted based on its specificity and abundance. A single large-scale fractionation from the enriched formula enabled the isolation and formal identification of most of them. The obtained markers allowed an improved annotation of associated features by manually propagating this information through the FBMN. These data were incorporated in the high-resolution metabolite profiling of the formula, which highlighted specific series of related components to each individual herb markers. These series of components, named multi-component signatures, may serve to improve the traceability of each herb in the formula. Altogether, the strategy provided highly informative compositional data of the TCM formula and detailed visualizations of the contribution of each herb by FBMN, filtered feature maps, and reconstituted chromatogram traces of all components linked to each specific marker. This comprehensive MS-based analytical workflow allowed a generic and unbiased selection of specific and abundant markers and the identification of multiple related sub-markers. This exploratory approach could serve as a starting point to develop more simple and targeted quality control methods with adapted marker specificity selection criteria to given TCM formula.

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