Quality evaluation of natural monomer flavors for Chinese tobacco industry based on dual mode combined Fourier transform ion cyclotron resonance mass spectrometry and isotopic fine structures.

RATIONALE: Natural monomer flavors can modify the taste of cigarettes. However, no report was published to establish the quality control method for their chemical compositions. METHODS: In this study, licorice, a traditional natural monomer flavor used in tobacco aroma processing, was selected, and the fingerprint was developed by high-performance liquid chromatography (HPLC). Next, the chemical markers of samples from different places of origin were discovered by multivariate statistical analysis. Then, its chemical constituents were identified by combination of HPLC-Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS), direct infusion FT-ICR-MS (DI-FT-ICR-MS), and the technology of isotopic fine structures (IFSs). Moreover, its characteristic constituents were quantitatively analyzed using HPLC. RESULTS: The 14 common peaks were assigned in the fingerprint, and 8 of them were considered as qualitative markers by multivariate statistical analysis. A total of 42 chemical constituents were detected using HPLC-FT-ICR-MS, and 13 of them were unambiguously identified by references. Meanwhile, the elemental compositions of other eight unknown chemical components were decisively determined using IFSs. Subsequently, the contents of five characteristic constituents in 11 batches of samples were determined. CONCLUSIONS: The integration strategy established here can discover and quantify the chemical markers for improving the quality control standard of natural monomer flavor of licorice. It is expected that the strategy will be valuable for further quality control of other natural monomer flavors in Chinese tobacco industry.

Qualitative and quantitative studies on chemical constituents of Ling-gui-zhu-gan decoction: In vitro and in vivo.

Ling-gui-zhu-gan decoction has significant therapeutic effects in the treatment of diseases related to phlegm and fluid retention. In this study, we aimed to qualitatively characterize the chemical constituents of Ling-gui-zhu-gan decoction in vitro and in vivo by HPLC coupled to Fourier transform ion cyclotron resonance MS, and quantitively determine the contents of typical chemical constituents by HPLC method. As a result, a total of 75 chemical constituents were discovered including 37 flavonoids and their glycosides, 20 saponins, 9 sterols, 3 organic acids and their derivatives, 3 lactones, 2 coumarins, and 1 alcohol. Among them, 17 chemical constituents were specifically identified. Subsequently, an HPLC method was established for simultaneous determination of seven chemical constituents. Finally, a total of 40 prototype components were initially detected by HPLC-MS method in the biological samples of rats after their water extract was orally administrated. Among them, 29, 27, 12, and 32 prototype components were detected in plasma, bile, urine, and feces, respectively. Moreover, 34 metabolites, including 16 phase II metabolites, were detected for the first time. In conclusion, this study lays the foundation for the identification of chemical components in vitro and in vivo and the elucidation of the potential pharmacodynamic components of Ling-gui-zhu-gan decoction.