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使用MS/MS匹配与一个在基修饰的AGLYCONE质谱图书馆对糖化物进行替代性鉴定
Elys P Rodríguez1,2, Yuanyue Li2, Arpana Vaniya2
1Department of Chemistry, University of California Davis, Davis, California 95616, United States.
Analytical chemistry
|June 30, 2023
概括
研究人员开发了一种新的方法,使用质谱测量来识别糖基化天然产品. 这种方法可以更好地检测巧克力和茶叶等复杂样品中的新化合物.
科学领域:
- 代谢学 代谢学 代谢学
- 自然产品化学 自然产品化学
- 质谱测量质量谱测量
背景情况:
- 糖化增强了代谢物的溶解性,稳定性和生物分布,在植物生理学中起着至关重要的作用.
- 通过使用中性糖损失的质谱法 (MS/MS) 识别糖基化代谢物的传统方法往往是不够的.
- 在MS/MS分析中,很大一部分糖化物不产生特征性的[M-糖]片段离子.
研究的目的:
- 调查MS/MS的糖化物碎片化模式,并制定一个更强大的识别策略.
- 创建一个计算工具,用于快速识别新型糖基化天然产品.
- 为了提高结构性注释能力在非定向的代谢学研究.
主要方法:
- 使用液体染色学-电子喷雾电离高分辨率质谱法 (LC-ESI-HRMS) 分析了71个甘氨酸酸-甘氨酸对.
- 在MS/MS光谱的in silico生成过程中,在3057个甘氨酸子的库中添加了和六质量.
- 应用标准MS/MS搜索算法与增强库用于数据处理在非目标代谢学.
主要成果:
- 经典的[M-糖]中性损失仅在68%的研究过的糖化物中观察到.
- 特定于aglycone的MS/MS产品离子在相应的糖化物光谱中经常保留.
- 在巧克力和茶叶代谢学数据中使用in silico库对108种新型葡萄糖酸有结构性注释.
结论:
- 一种基于保存的甘片段的新策略显著改善了对甘化天然产品的检测.
- 开发的MS/MS库可方便识别未知的糖化物,而不需要真正的标准.
- 这种资源在GitHub上可用,使研究人员能够在复杂的生物矩阵中发现和描述自然产品糖化物.
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