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

Fig 7

LDA software supports automated annotation of lipid fragment ions.

A) Negative ion mode extracted ion chromatogram of m/z 718.5379±0.013, corresponding to deprotonated PE 34:0 (i.e., synthetic standard PE 17:0–17:0). B) Negative ion mode FTMS2 spectrum of m/z 718.5. Fragment ions are automatically annotated by LDA and collectively used to identify the molecular lipid species PE 17:0–17:0. C) Positive ion mode extracted ion chromatogram of m/z 675.5897±0.013, corresponding to sodiated DAG 38:0 (i.e., synthetic standard DAG 18:0–20:0). D) Positive ion mode FTMS2 spectrum of m/z 675.6. Fragment ions are automatically annotated by LDA and collectively used to identify the molecular lipid species DAG 18:0–20:0.

Fig 7

doi: https://doi.org/10.1371/journal.pone.0188394.g007