Table 2.
Identification of signals explanatory of the Labrador Retriever breed by Fourier Transform-Ion Cyclotron Resonance Ultra Mass-Spectrometry (FT-ICR-MS) and Flow Infusion Electrospray-Ionization Tandem Mass Spectrometry (FIE-MSn)
| Nominal mass | Accurate mass using FT-ICR-MS | Identification confirmed with FIE-MSn | Molecular formula and ionization product | Calculated mass | PPM Δ |
|---|---|---|---|---|---|
| 518.63 | 518.3224 | PC(0:0/16:0) or PC(O-14:0/2:0) | C24H50NO7P & [M + Na]1+ =C24H50NNaO7P | 518.32171 | 1.3 |
| 519.63 | 519.32561 | 13C isotope of PC(0:0/16:0) or PC(O-14:0/2:0) | C24H50NO7P & [M + Na]1+ =13C isotope C24H50NNaO7P | 519.32507 | 1.03 |
| 534.63 | 534.29617 | PC(0:0/16:0) or PC(O-14:0/2:0) | C24H50NO7P & [M + K]1+=C24H50NKO7P | 534.295651 | 0.98 |
| 546.63 | 546.353575 | PC(0:0/18:0) or PC(O-16:0/2:0) | C26H54NO7P & [M + Na]1+ =C26H54NNaO7P | 546.35301 | 1.03 |
| 547.63 | 547.356445 | 13C isotope of PC(0:0/18:0) or PC(O-16:0/2:0) | C26H54NO7P & [M + Na]1+ =13C isotope C26H54NNaO7P | 547.35637 | 0.14 |
| 562.63 | 562.327388 | PC(0:0/18:0) or PC(O-16:0/2:0) | C26H54NO7P & [M + K]1+ =C26H54KNO7P | 562.32695 | 0.78 |
| 548.72 | 548.34718 | PC(O-18:0/0:0) or PC(O-16:0/O-2:0) | C26H56NO6P & [M + K]1+ =C26H56KNO6P | 548.34769 | 0.92 |
| 544.63 | 544.34034 | PC(20:4/0:0) | C28H50NO7P & [M + H]1+ =C28H51NO7P | 544.33979 | 1.06 |
| 545.63 | 545.34374 | 13C isotope of PC(20:4/0.0) | C28H50NO7P & [M + H]1+ =13C isotope C28H51NO7P | 545.34312 | 1.13 |
Metabolites have been putatively annotated to MSI level 2 without chemical reference standards, based upon physicochemical properties and/or spectral similarity with public/commercial spectral libraries
PC phosphatidylcholine. PPM∆ parts per million difference