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. 2019 Apr 13;9(4):72. doi: 10.3390/metabo9040072

Figure 2.

Figure 2

Figure 2

Head-to-tail plot of experimental and predicted electrospray ionization-tandem mass spectroscopy (ESI-MS/MS) spectra of PC(16:0/16:0). (a) Head-to-tail plot showing an experimental ESI-MS/MS spectrum of dipalmitoyl phosphatidylcholine (PC(16:0/16:0)) measured at 40 eV, and the matching ESI-MS/MS spectrum predicted by CFM-ID 2.0. The computed spectral similarity score is 0.07. (b) Head-to-tail plot showing an experimental of ESI-MS/MS spectrum of dipalmitoyl phosphatidylcholine measured in positive ion mode ([M+H]+) at 40 eV, and the matching ESI-MS/MS spectrum predicted by CFM-ID 3.0. The computed spectral similarity score is 0.88. (c) Head-to-tail plot showing an experimental of ESI-MS/MS spectrum of dipalmitoyl phosphatidylcholine measured in positive ion mode ([M+H]+) at 40 eV, and the matching ESI-MS/MS spectrum predicted by LipidBlast. The computed spectral similarity score is 0.13.