High-Resolution Liquid Chromatography-Mass Spectrometry-Based Metabolomic Discrimination of -Type Crude Drugs and Comparison with Nuclear Magnetic Resonance Spectroscopy-Based Metabolomics.

Five -type crude drugs (40 samples) were classified using liquid chromatography-mass spectrometry (LC-MS)-based metabolomics. The following six flavonoid derivatives were identified as contributors from the loading plots of multivariate analysis: naringin (), neohesperidin (), neoeriocitrin (), narirutin (), hesperidin (), and 3,5,6,7,8,3',4'-heptamethoxyflavone (). Three coumarin derivatives, namely, meranzin (), meranzin hydrate (), and meranzin glucoside (), were also identified as contributors. Furthermore, compared with our previous studies on proton (H) and C NMR spectroscopy-based metabolomics, the present study revealed that the -type crude drugs were distinguished with the same pattern; however, the contributors differed between the H and C NMR spectroscopy-based metabolomics. The high dynamic range of NMR spectroscopy provided broad coverage of the metabolomes including the primary and secondary metabolites. However, LC-MS appeared to be superior in detecting secondary metabolites with high sensitivity, some of which occurred in quantities that were undetectable using NMR spectroscopy.