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Proposal for a common nomenclature for fragment ions in mass spectra of lipids

Fig 2

Outline of three-step procedure for implementing shorthand notation of lipid fragment m/z values.

Step 1: Detected fragment ion m/z values are first recapitulated using mass-balanced chemical reactions showing putative structures of both charged and neutral fragments. Step 2: These fragments are then annotated using fragment type-specific annotation rules (described in detail in S1 Text). Step 3: Prioritizing the nomenclature to use for shorthand notation of detected fragment ion m/z values is based on fragment type, charge and mass difference between charged fragments and composites of neutral fragments (also described in detail in S1 Text). Note that the shorthand notation of fragment ion m/z values can be based on combinations of fragment types (i.e. DBFs, MLFs, LCFs and iMLFs).

Fig 2

doi: https://doi.org/10.1371/journal.pone.0188394.g002