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通过LC-qTOF-MS和分子网络拓学重新审视酸合物的气体内转换

Nakisani Babra Moyo¹, Ntakadzeni Edwin Madala²

¹Department of Food Science and Technology, Faculty of Science, Engineering and Agriculture, University of Venda, Thohoyandou, South Africa.

Rapid communications in mass spectrometry : RCM

|May 9, 2025

概括

计算代谢学工具,如分子网络和SIRIUS,有助于代谢物识别. 这项研究使用这些工具来分析Viscum combreticola,揭示酸转化,并使用MS2搜索确认化合物身份.

科学领域:

代谢学代谢学代谢学
计算化学是一种计算化学.
自然产品化学自然产品化学

背景情况:

先进的计算代谢学工具,包括SIRIUS等分子网络和机器学习平台,已经显著改善了基于质谱 (MS) 的代谢学.
这些工具通过在MS分析过程中分析复杂的碎片化模式和化学转换来促进快速的代谢物识别.

研究的目的:

用分子网络探索Viscum combreticola中酸合物的化学复杂性.
在质谱分析过程中研究酸在气体中的化学转化.

主要方法:

从Viscum combreticola中提取的甲醇提取物的分析,使用液体染色学四极点飞行时间质谱法 (LC-qTOF-MS).
应用分子网络来检查酸合物的化学复杂性.
使用GNPS2平台上的MS2搜索功能进行代谢物识别.

主要成果:

分子网络显示,酸经历脱水 (-H2O) 和脱碳化 (-CO2) 在气体中的转化.
这些转化产生独特的产物离子,其中一些与有机酸 (如异酸) 相关.
在GNPS2中的MS2搜索功能成功识别了具有这些特征产物离子的分子,确认了它们的身份.

结论:

在GNPS2中的MS2搜索功能通过识别诊断离子来帮助发现新型化合物,这些离子可能会在手动注释过程中错过.
本研究提出了使用多个产品离子来确认分子身份的验证策略,特别是在处理类似的碎片化途径或共享离子时.

关键词:

原酸是原酸中的一种.在Silico预测器中质谱测量质谱测量质谱测量质谱测量质量测量质谱测量质量测量质量测量质量测量质量测量质量测量质量测量质量测量质量测量质量测量质量测量质量测量质量测量质量测量质量测量质量测量质量测量质量测量质量测量质量测量分子网络拓学分子网络拓学酸酸盐是一种酸盐.

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