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Fig. 2 | Journal of Cheminformatics

Fig. 2

From: Fragmentation trees reloaded

Fig. 2

Example of a fragmentation tree. Left the molecular structure of Nateglinide. Right the measured MS/MS spectrum of Nateglinide from the GNPS dataset. Middle the FT computed from the MS/MS spectrum. Each node is labeled with the molecular formula of the corresponding ion, and each edge is labeled with the molecular formula of the corresponding loss. For nodes, we also report m/z and relative intensity of the corresponding peak. We stress that the FT is computed without any knowledge of the molecular structure and without using any database, but solely from the MS/MS spectrum

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