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ALLocator: An Interactive Web Platform for the Analysis of Metabolomic LC-ESI-MS Datasets, Enabling Semi-Automated, User-Revised Compound Annotation and Mass Isotopomer Ratio Analysis

Figure 5

Pseudo spectrum and molecular structure of (γ-)glutamyl-L-methionine.

The γ1’’-fragment (on the very left) could be annotated thanks to the additional information provided by the 13C monoisotopic peaks; green: 12C monoisotopic peaks; magenta: 13C monoisotopic peaks; blue: associated heteroisotopic peaks; the “(ambiguous)” tag informs the user, that this neutral loss was calculated by mass decomposition and filtered for the correct number of carbon atoms, but still multiple sum formulae might explain the present mass difference.

Figure 5

doi: https://doi.org/10.1371/journal.pone.0113909.g005