基于UPLC-Orbitrap-MS/MS技术联合GNPS分子网络快速分析黑果腺肋花楸果实成分

Rapid Identification of Constituents of Aronia Melanocarpa (Michx.) Elliott Fruit by UPLC-Qrbitrap-MS/MS and GNPS Molecular Network

  • 摘要: 本研究建立了超高效液相色谱-轨道阱串联质谱(UPLC-Qrbitrap-MS/MS)技术联合GNPS分子网络快速分析黑果腺肋花楸果实成分。在正、负离子模式下,采集黑果腺肋花楸果实提取物的高分辨质谱数据,总结串联质谱信息和碎裂规律,依据特征裂解规律的相似性创建分子网络。根据对照品的保留时间、精确相对分子质量及碎片离子等,对黑果腺肋花楸果实成分进行归属和鉴定。创建了花色苷类、原花青素类、黄酮类和有机酸类的分子网络,共鉴定出黑果腺肋花楸果实中42个成分,包括20个花色苷类、3个原花青素类、12个黄酮类和7个有机酸类。该方法能够快速、准确归类并鉴定黑果腺肋花楸果实成分,为其功效物质基础研究及开发利用提供了依据。

     

    Abstract: The fruits of Aronia melanocarpa (Michx.) Elliot have high nutritional value and medicinal value. This fruit is rich in flavonoids, anthocyanins and anthocyanins and presents good biological activity and pharmacological effects in antioxidant, anti-aging, anti-inflammatory, antibacterial, hypolipidemic, hypoglycemic, anti-cancer, antidepressant, anti-fatigue, etc. It is necessary for the development of this fruit material to explore more chemical constituents. The Global Natural Products Social (GNPS) molecular network based on mass spectrometry technology can establish an association network with the similarity and fingerprint characteristics of similar components, and quickly analyze unknown components in natural products. In this study, ultra-high performance liquid chromatography Orbitrap tandem mass spectrometry (UPLC-Qrbitrap-MS/MS) combined GNPS molecular network was developed for the rapid analysis of constituents in fruits of Aronia melanocarpa (Michx.) Elliot. Under the positive and negative ion modes, the high resolution mass data were acquired. The multiple tandem mass and fragmentation rules were summarized. The molecular network was established based on the similarity of characteristic fragmentation. According to the retention time, accurate molecular mass and fragment ions of references, the constituents in the fruits were identified and deduced. The molecular network of anthocyanins, proanthocyanidins, flavonoids and organic acids were built. Totally 42 compounds are identified in the fruits of Aronia melanocarpa (Michx.) Elliot, including 20 anthocyanins, 3 proanthocyanidins, 12 flavonoids and 7 organic acids. It was concluded that UPLC-Qrbitrap-MS/MS combined with GNPS molecular network can be used to rapidly and accurately identify the constituents in fruits of Aronia melanocarpa (Michx.) Elliot. This results provides a basis for the research of efficacy substances, and the development and utilization of Aronia melanocarpa (Michx.) Elliot fruits.

     

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