Table 2.
Single MS accurate mass data generated using METLIN database.
| RT (min) | Elemental Composition | Type of Molecular Ion | Predicted m/z | Observed m/z | Error (ppm) |
|---|---|---|---|---|---|
| 5.78 | C7H12O5 | [M-H]− | 175.06134 | 175.0612 | −0.8 |
| 1.76 | C9H17N3O4 | [M-H]− | 230.11463 | 230.11427 | 1.58 |
| 0.88 | C14H12N3O7S2 | [M-H]− | 397.00439 | 397.00434 | 0.13 |
| 1.61 | C21H36N10S4 | [M-H]− | 555.1934 | 555.192 | 2.61 |
| 0.53 | [M-H]− | 102.9616 | |||
| 1.8 | C9H17N3O4 | [M+H]+ | 232.12918 | 232.12942 | −1.01 |
| 0.90 | C5H4N4O3 | [M+H]+ | 169.03562 | 169.03631 | −4.09 |
| 0.8 | C8H10NO2 | [M+H]+ | 153.07843 | 153.07826 | 1.08 |
| 1.65 | C14H15NO8 | [M+H]+ | 326.08704 | 326.08713 | −0.13 |
| 3.40 | C9H10N2O4 | [M+H]+ | 211.0767 | 211.0775 | −3.79 |
RT is the retention time of the given compound in minutes. Predicted m/z is the mass to charge ratio of the isotope calculated from the proposed molecular formula. Observed m/z is the theoretically observed mass to charge ratio.