Chair for Bioinformatics, Friedrich-Schiller-University Jena, Jena, Germany.
Anal Chem. 2011 Feb 15;83(4):1243-51. doi: 10.1021/ac101825k. Epub 2010 Dec 23.
The structural elucidation of organic compounds in complex biofluids and tissues remains a significant analytical challenge. For mass spectrometry, the manual interpretation of collision-induced dissociation (CID) mass spectra is cumbersome and requires expert knowledge, as the fragmentation mechanisms of ions formed from small molecules are not completely understood. The automated identification of compounds is generally limited to searching in spectral libraries. Here, we present a method for interpreting the CID spectra of the organic compound's protonated ions by computing fragmentation trees that establish not only the molecular formula of the compound and all fragment ions but also the dependencies between fragment ions. This is an important step toward the automated identification of unknowns from the CID spectra of compounds that are not in any database.
在复杂的生物流体和组织中对有机化合物的结构进行阐明仍然是一个重大的分析挑战。对于质谱分析来说，手动解释碰撞诱导解离（CID）质谱是繁琐的，并且需要专业知识，因为小分子形成的离子的碎裂机制还不完全清楚。化合物的自动识别通常仅限于在光谱库中进行搜索。在这里，我们提出了一种通过计算碎裂树来解释有机化合物质子化离子的 CID 光谱的方法，该方法不仅建立了化合物的分子式和所有碎片离子，而且还建立了碎片离子之间的关系。这是朝着从任何数据库中都没有的化合物的 CID 光谱中自动识别未知物迈出的重要一步。
