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Fig. 5 | Journal of Cheminformatics

Fig. 5

From: MINEs: open access databases of computationally predicted enzyme promiscuity products for untargeted metabolomics

Fig. 5

Positive MS spectrum (a), positive MS/MS spectrum (b) and negative MS/MS spectrum (c). The positive MS spectrum provides the mass of the precursor ion [M+H]+ = 690.5099 Da and its isotopic abundance pattern. The prominent ion in the positive MS/MS spectrum corresponds to the neutral loss of the phosphoethanolamine head group. The negative MS/MS spectrum shows the molecular ion [M−H] as well as a pair of ions corresponding to the (16:0) and (16:1) side chains.

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