Table 5.
Masses and fragments of the masses of polar metabolites identified by means of LC-nanomate-Orbitrap.
| Compound | Parent mass(M+1)1 | Neutral formula |
Deviation (mDa)1 | Fragments1 |
|---|---|---|---|---|
| Proline | 116.07046 | C5H9NO2 | -0.145 | 70.0649 |
| 86.0961 | ||||
| Leucine/Isoleucine | 132.10191 | C6H13NO2 | 0.005 | 69.0696 |
| 72.0805 | ||||
| Spermidine | 146.16503 | C7H19N3 | -0.144 | 112.1117 |
| 158.0443 | ||||
| N-acetyl-aspartate | 176.05542 | C6H9NO5 | 0.091 | 134.0444 |
| 88.0390 | ||||
| 165.0542 | ||||
| Tyrosine | 182.08118 | C9H11NO3 | 0.010 | 136.0754 |
| 119.0489 | ||||
| 72.0806 | ||||
| Acetyl spermidine | 188.17580 | C9H21N3O | 0.061 | 17.1019 |
| 171.1487 | ||||
| 188.0702 | ||||
| L-tryptophan | 205.09717 | C11H12N2O2 | 0.016 | 146.0597 |
| 118.0648 | ||||
| 193.0339 | ||||
| Citric acid (NH4+) | 210.0606 | C6H8O7 (+NH3) | 0.002 | 175.0233 |
| 129.0179 | ||||
| 173.0804 | ||||
| Propionylcarnitine | 218.13869 | C10H19NO4 | 0.005 | 155.0699 |
| 202.1070 | ||||
| Pantothenic acid | 220.11792 | C9H17NO5 | -0.029 | 184.0963 |
| 90.0547 | ||||
| 100,0754 | ||||
| Unknown2 | 230.18622 | C11H24O2N3 | -0.084 | 183.1121 |
| 213.1520 | ||||
| 173.0802 | ||||
| Butyrylcarnitine | 232.15416 | C11H21NO4 | -0.175 | 85.0281 |
| Unknown2 | 250.03784 | C6H12O3N4P2 | -0.075 | --- |
| Unknown2 | 258.11020 | C8H20O6NP | 0.100 | 104.1067 |
| C7H14ON8P | 0.104 | |||
| 179.0414 | ||||
| 162.0216 | ||||
| Glutathione reduced | 308.09103 | C10H17N3O6S | -0.052 | 144.0110 |
| 116.0161 | ||||
| UMP | 325.04318 | C9H13N2O9P | 0.037 | 97.0281 |
| C10H14N5O7P | 0.001 | 136.0615 | ||
| AMP | 348.07036 | 119.0349 | ||
| 296.0650 | ||||
| Unknown | 425.10794 | --- | --- | 350,0753 |
| UDP-N-acetyl-galactosamine/glucosamine2 | 608.08866 | C17H27N3O17P2 | -0.186 | 405.0079 |
| 204.0861 | ||||
| Glutathione oxidized | 613.15906 | C20H32N6O12S2 | -0.178 | --- |
1Experimental value obtained in our measurements
2Tentatively assigned formula(e) and/or identification