化学
碎片(计算)
质谱法
生物标志物发现
代谢组学
碰撞诱导离解
分子
片段(逻辑)
色谱法
分析化学(期刊)
计算生物学
蛋白质组学
串联质谱法
分析物
算法
有机化学
生物化学
操作系统
基因
计算机科学
作者
Robert S. Plumb,Kelly A. Johnson,Paul D. Rainville,Brian W. Smith,Ian D. Wilson,Jose Castro-Perez,Jeremy K. Nicholson
摘要
A new approach to obtain fragmentation information in liquid chromatography/mass spectrometry (LC/MS) studies of small molecules in complex mixtures is presented using simultaneous acquisition of exact mass at high and low collision energy, MS(E). LC/MS-TOF and LC/MS/MS-TOF are powerful tools for the analysis of complex mixtures, especially those for biological fluids allowing the elucidation of elemental composition and fragmentation information. In this example the composition of rat urine was studied using this new approach, allowing the structures of several endogenous components to be confirmed in one analytical run by the simultaneous acquisition of exact mass precursor and fragment ion data. The spectral data obtained using this new approach are comparable to those obtained by conventional LC/MS/MS as exemplified by the identification of endogenous metabolites present in rat urine.
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