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首页> 外文期刊>Journal of mass spectrometry: JMS >Analysis of flavonoids: Tandem mass spectrometry, computational methods, and NMR
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Analysis of flavonoids: Tandem mass spectrometry, computational methods, and NMR

机译：黄酮类化合物分析：串联质谱，计算方法和NMR

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Due to the increasing understanding of the health benefits and chemopreventive properties of flavonoids, there continues to be significant effort dedicated to improved analytical methods for characterizing the structures of flavonoids and monitoring their levels in fruits and vegetables, as well as developing new approaches for mapping the interactions of flavonoids with biological molecules. Tandem mass spectrometry (MS/MS), particularly in conjunction with liquid chromatography (LC), is the dominant technique that has been pursued for elucidation of flavonoids. Metal complexation strategies have proven to be especially promising for enhancing the ionization of flavonoids and yielding key diagnostic product ions for differentiation of isomers. Of particular value is the addition of a chromophoric ligand to allow the application of infrared (IR) multiphoton dissociation as an alternative to collision-induced dissociation (CID) for the differentiation of isomers. CID, including energy-resolved methods, and nuclear magnetic resonance (NMR) have also been utilized widely for structural characterization of numerous classes of flavonoids and development of structure/activity relationships. The gas-phase ion chemistry of flavonoids is an active area of research particularly when combined with accurate mass measurement for distinguishing between isobaric ions. Applications of a variety of ab initio and chemical computation methods to the study of flavonoids have been reported, and the results of computations of ion and molecular structures have been shown together with computations of atomic charges and ion fragmentation. Unambiguous ion structures are obtained rarely using MS alone. Thus, it is necessary to combine MS with spectroscopic techniques such as ultraviolet (UV) and NMR to achieve this objective. The application of NMR data to the mass spectrometric examination of flavonoids is discussed.
机译：由于对黄酮类化合物的健康益处和化学预防性质的越来越高，致力于改进用于表征黄酮类化结构并监测水果和蔬菜水平的分析方法的重要努力，以及开发用于绘制的新方法黄酮类化合物与生物分子的相互作用。串联质谱（MS / MS），特别是与液相色谱（LC）结合，是用于阐明类黄酮的主要技术。已证明金属络合策略尤其有望提高类黄酮的电离，并屈服于分化异构体的关键诊断产物离子。特别值是加入发色团配体，以允许将红外线（IR）多光子解离作为抵抗异构体分化的抗碰撞诱导的解离（CID）的替代方法。 CID，包括能量分辨的方法和核磁共振（NMR）也被广泛用于众多类黄酮类化合物和结构/活性关系的发展的结构表征。黄酮类化合物的气相离子化学是一种活跃的研究领域，特别是当与精确的质量测量结合以区分异构离子时。已经报道了各种AB初始和化学计算方法的应用，并已经报道了类黄酮类化合物的研究，并与原子电荷和离子碎片的计算一起显示了离子和分子结构的计算结果。单独使用MS非常罕见地获得明确的离子结构。因此，有必要将MS与紫外（UV）和NMR等光谱技术相结合，以实现该目的。讨论了NMR数据对类黄酮类化合物的质谱检查。

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