基于特征的分子网络和MS2LDA分析用于相邻 bis-tetrahydrofuran Annonaceous acetogenins 的脱复制
Aleksandra Gurgul1, Chun-Tao Che1
1Department of Pharmaceutical Sciences, College of Pharmacy, University of Illinois Chicago, Chicago, Illinois, USA.
Phytochemical analysis : PCA
|September 5, 2024
概括
本研究介绍了一种液态色谱-质谱法 (LC-MS) 方法,使用分子网络来快速识别植物提取物中的Annonaceous acetogenins. 这种方法有效地区分结构变异,有助于发现这些生物活性化合物.
科学领域:
- 自然产品化学 自然产品化学
- 分析化学 分析化学
- 药理学是指药理学,即药理学是指药理学.
背景情况:
- 无性乙原蛋白是具有显著细胞毒性和抗瘤性能的天然多基基.
- 质谱法 (MS) 对于确定这些化合物的结构和功能组位置至关重要.
研究的目的:
- 开发一种方便的液体色谱-质谱法 (LC-MS) 方法,用于在植物提取物中去复制乙原素.
- 利用分子网络方法进行有效的识别和结构分析.
主要方法:
- 获取LC-电子喷雾电离 (ESI) -MS/MS光谱,用于乙原蛋白和植物提取物.
- 使用全球天然产品社会分子网络 (GNPS) 平台进行脱复制和分子网络分析.
- 基于特征的分子网络 (FBMN) 和MS2LDA用于结构阐明的应用.
主要成果:
- 在特定的碰撞能量下观察到的高碎片化使结构分析更容易.
- 根据反相高性能液体染色学保留时间,FBMN成功区分了异体异体.
- 分子网络根据基组的存在分组了乙原蛋白,并确定了共享的Mass2Motifs,证实了结构关系.
结论:
- 基于ESI-MS/MS的分子网络提供了一种有效的策略,用于植物提取物中的乙原蛋白脱复制.
- 这种方法可以扩展到快速识别其他乙原蛋白类,加速自然产品的发现.
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