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Software Assisted Multi-Tiered Mass Spectrometry Identification of Compounds in Traditional Chinese Medicine: Dalbergia odorifera as an Example

文献类型：期刊论文

作者Wang, Mengyuan1,2; Yao, Changliang1; Li, Jiayuan1; Wei, Xuemei1,2; Xu, Meng1; Huang, Yong1; Mei, Quanxi3; Guo, De-an1,2
刊名MOLECULES
出版日期2022-04-01
卷号27期号:7页码:15
关键词software mass spectrometry flavonoid Dalbergia odorifera
DOI10.3390/molecules27072333
通讯作者Guo, De-an(daguo@simm.ac.cn)
英文摘要The complexity of metabolites in traditional Chinese medicine (TCM) hinders the comprehensive profiling and accurate identification of metabolites. In this study, an approach that integrates enhanced column separation, mass spectrometry post-processing and result verification was proposed and applied in the identification of flavonoids in Dalbergia odorifera. Firstly, column chromatography fractionation, followed by liquid chromatography-tandem mass spectrometry was used for systematic separation and detection. Secondly, a three-level data post-processing method was applied to the identification of flavonoids. Finally, fragmentation rules were used to verify the flavonoid compounds. As a result, a total of 197 flavonoids were characterized in D. odorifera, among which seven compounds were unambiguously identified in level 1, 80 compounds were tentatively identified by MS-DIAL and Compound Discoverer in level 2a, 95 compounds were annotated by Compound discoverer and Peogenesis QI in level 2b, and 15 compounds were exclusively annotated by using SIRIUS software in level 3. This study provides an approach for the rapid and efficient identification of the majority of components in herbal medicines.
WOS关键词QUANTITATIVE-ANALYSIS ; STRUCTURE ELUCIDATION ; CHROMATOGRAPHY ; PHYTOCHEMICALS ; DECONVOLUTION ; DECOCTION ; STANDARDS ; STRATEGY ; DATABASE ; FORMULA
资助项目National Natural Science Foundation of China[82130111] ; Sanming Project of Medicine in Shenzhen[SZZYSM202106004] ; Qi-Huang Scholar Chief Scientist Program of National Administration of Traditional Chinese Medicine Leading Talents Support Program (2020)
WOS研究方向Biochemistry & Molecular Biology ; Chemistry
语种英语
出版者MDPI
WOS记录号WOS:000781584300001
源URL[http://119.78.100.183/handle/2S10ELR8/299707]  
专题中国科学院上海药物研究所
通讯作者Guo, De-an
作者单位1.Chinese Acad Sci, Natl Engn Res Ctr TCM Standardizat Technol, Shanghai Inst Mat Med, 501 Haike Rd, Shanghai 201203, Peoples R China
2.Univ Chinese Acad Sci, Sch Pharmaceut Sci, 19A Yuquan Rd, Beijing 100049, Peoples R China
3.Shenzhen Baoan Authent TCM Therapy Hosp, Shenzhen 518101, Peoples R China
推荐引用方式
GB/T 7714		 Wang, Mengyuan,Yao, Changliang,Li, Jiayuan,et al. Software Assisted Multi-Tiered Mass Spectrometry Identification of Compounds in Traditional Chinese Medicine: Dalbergia odorifera as an Example[J]. MOLECULES,2022,27(7):15.
APA Wang, Mengyuan.,Yao, Changliang.,Li, Jiayuan.,Wei, Xuemei.,Xu, Meng.,...&Guo, De-an.(2022).Software Assisted Multi-Tiered Mass Spectrometry Identification of Compounds in Traditional Chinese Medicine: Dalbergia odorifera as an Example.MOLECULES,27(7),15.
MLA Wang, Mengyuan,et al."Software Assisted Multi-Tiered Mass Spectrometry Identification of Compounds in Traditional Chinese Medicine: Dalbergia odorifera as an Example".MOLECULES 27.7(2022):15.

入库方式： OAI收割

来源：上海药物研究所

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