title: Chemical profiles and identification of key compound caffeine in marine-derived traditional Chinese medicine Ostreae concha.
abstract: To compare the chemical differences between the medicinal and cultured oyster shells, their chemical profiles were investigated. Using the ultra performance liquid chromatography-electron spraying ionization-mass spectrometry (UPLC-ESI-MS), combined with principal component analysis (PCA) and orthogonal projection to latent structures discriminant analysis (OPLS-DA), the discrimination of the chemical characteristics among the medicinal and cultured oyster shells was established. Moreover, the chemometric analysis revealed some potential key compounds. After a large-scale extraction and isolation, one target key compound was unambiguously identified as caffeine based on extensive spectroscopic data analysis (1D and 2D NMR, MS, and UV) and comparison with literature data.
authors: Key Laboratory of Marine Drugs, Chinese Ministry of Education, School of Medicine and Pharmacy, Ocean University of China, Qingdao 266003, China.
authors: Xue
authors: X
authors: Yang
authors: Technology Center of China Tobacco Shandong Industrial Corporation, Qingdao 266101, China.
authors: Shi-Lu
authors: SL
authors: Zhou
authors: Key Laboratory of Marine Drugs, Chinese Ministry of Education, School of Medicine and Pharmacy, Ocean University of China, Qingdao 266003, China.
authors: Ai-Cui
authors: AC
authors: Ma
authors: Technology Center of China Tobacco Shandong Industrial Corporation, Qingdao 266101, China.
authors: Hai-Tao
authors: HT
authors: Xu
authors: Key Laboratory of Marine Drugs, Chinese Ministry of Education, School of Medicine and Pharmacy, Ocean University of China, Qingdao 266003, China.
authors: Hua-Shi
authors: HS
authors: Guan
authors: Key Laboratory of Marine Drugs, Chinese Ministry of Education, School of Medicine and Pharmacy, Ocean University of China, Qingdao 266003, China.
authors: Hong-Bing
authors: HB
authors: Liu
mesh_terms: D000818:Animals; D002110:Caffeine / Q000737:chemistry* / Q000302:isolation & purification*; D002851:Chromatography, High Pressure Liquid / Q000379:methods; D016002:Discriminant Analysis; D008516:Medicine, Chinese Traditional; D010125:Ostreidae / Q000737:chemistry*; D025341:Principal Component Analysis / Q000379:methods; D021241:Spectrometry, Mass, Electrospray Ionization / Q000379:methods
chemical_list: D002110:Caffeine