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首页> 外文期刊>Journal of mass spectrometry: JMS >Unravelling ionization and fragmentation pathways of carotenoids using orbitrap technology: a first step towards identification of unknowns
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Unravelling ionization and fragmentation pathways of carotenoids using orbitrap technology: a first step towards identification of unknowns

机译：利用orbitrap技术揭示类胡萝卜素的电离和碎片化途径：鉴定未知物的第一步

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摘要

Vegetables are a major source of carotenoids and carotenoids are identified as potentially important natural antioxidants that may aid in the prevention of several human chronic degenerative diseases. Characterization of carotenoids in organic biological matrices is a crucial step in any research valorization trajectory. This study reports for the first time the use of high mass resolution and exact mass orbitrap technology for the elucidation of carotenoid fragmentation pathways. This contributes to the generation of new tools for identifying unknown carotenoids based on fragmentation patterns. Two different chromatographic methods making use of different mobile phases resulted in the generation of different ion species because of the large influence of the mobile phase solvent composition on ionization. It was shown that depending on the molecular ion species that are generated (protonated ions or radical molecular ions), different fragments are formed when applying higher energy collisional dissociation. Fragmentation and the abundance of fragments provide valuable structural information on the type of functional groups, the polyene backbone and the location of double bonds in ring structures of carotenoids. Furthermore, coherence between specific substructures in the molecules and characteristic fragmentation patterns was observed allowing the assignment of fragmentation patterns for carotenoid substructures that can theoretically be extrapolated to carotenoids with similar (sub)structures. Differentiation between isomeric carotenoids by compound specific fragments could however not be made for all the isomeric groups under study. As a wide variety of isomeric forms of carotenoids exist in nature, the combination of good chromatographic separation with high resolution mass spectrometry and other complementary qualitative structure elucidation techniques such as a photo diode array detector and/or nuclear magnetic resonance spectroscopy are indispensable for unambiguous identification of unknown carotenoids.
机译：蔬菜是类胡萝卜素的主要来源，类胡萝卜素被认为是潜在重要的天然抗氧化剂，可帮助预防几种人类慢性退行性疾病。有机生物基质中类胡萝卜素的表征是任何研究评估轨迹中的关键步骤。这项研究首次报道了使用高质量分辨率和精确质量轨道治疗技术来阐明类胡萝卜素片段化途径。这有助于基于碎裂模式识别未知类胡萝卜素的新工具的产生。由于流动相溶剂组成对电离的影响很大，因此两种使用不同流动相的色谱方法会产生不同的离子种类。结果表明，取决于所产生的分子离子种类（质子化离子或自由基分子离子），当应用更高能的碰撞解离时会形成不同的碎片。片段化和片段的丰富提供了有关官能团类型，多烯主链和类胡萝卜素环结构中双键位置的有价值的结构信息。此外，观察到分子中特定亚结构与特征性片段化模式之间的连贯性，从而允许为类胡萝卜素亚结构指定片段化模式，这些片段理论上可以推断为具有相似（亚）结构的类胡萝卜素。但是，不能针对所有正在研究的异构体通过化合物特异性片段来区分异构类胡萝卜素。由于自然界中存在各种各样的类胡萝卜素异构体，因此，良好的色谱分离与高分辨率质谱以及其他互补的定性结构阐明技术（例如光电二极管阵列检测器和/或核磁共振光谱）的结合对于明确鉴定必不可少未知的类胡萝卜素。

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