Table 12.
Accurate masses found by LTQ-Orbitrap for the ions identified after roasting of the mixture Man3-YL. The theoretical mass and the difference between the theoretical and experimental masses for each predicted formula were obtained from Xcalibur software.
| Experimental mass (m/z) | Theoretical mass (m/z) | Mass error (ppm) | RDB equiv. | Composition | Proposed assignment |
|---|---|---|---|---|---|
| 275.1393 | 275.139 | 0.91 | 7.5 | C15H19O3N2 | [YL-H2O-H]− |
| 292.1184 | 292.1179 | 1.58 | 7.5 | C15H18O5N | [YL-NH3+O-H]− |
| 293.15 | 293.1496 | 1.32 | 6.5 | C15H21O4N2 | [YL-H]− |
| 341.1082 | 341.1078 | 1.18 | 2.5 | C12H21O11 | [Hex2-H]− |
| 383.1606 | 383.1601 | 1.15 | 11.5 | C21H23O5N2 | [HexYL-4H2O-H]− |
| 401.171 | 401.1707 | 0.69 | 10.5 | C21H25O6N2 | [HexYL-3H2O-H]− |
| 419.1815 | 419.1813 | 0.6 | 9.5 | C21H27O7N2 | [HexYL-2H2O-H]− |
| 437.1921 | 437.1918 | 0.59 | 8.5 | C21H29O8N2 | [HexYL-H2O-H]− |
| 455.2027 | 455.2024 | 0.67 | 7.5 | C21H31O9N2 | [HexYL-H]− |
| 503.1609 | 503.1607 | 0.55 | 3.5 | C18H31O16 | [Hex3-H]− |
| 545.2133 | 545.213 | 0.53 | 12.5 | C27H33O10N2 | [Hex2YL-4H2O-H]− |
| 563.2237 | 563.2235 | 0.34 | 11.5 | C27H35O11N2 | [Hex2YL-3H2O-H]− |
| 581.2342 | 581.2341 | 0.12 | 10.5 | C27H37O12N2 | [Hex2YL-2H2O-H]− |
| 599.2448 | 599.2447 | 0.24 | 9.5 | C27H39O13N2 | [Hex2YL-H2O-H]− |
| 617.255 | 617.2552 | −0.31 | 8.5 | C27H41O14N2 | [Hex2YL-H]− |
| 707.266 | 707.2658 | 0.25 | 13.5 | C33H43O15N2 | [Hex3YL-4H2O-H]− |
| 725.2764 | 725.2764 | 0.11 | 12.5 | C33H45O16N2 | [Hex3YL-3H2O-H]− |
| 731.3499 | 731.3498 | 0.16 | 13.5 | C36H51O12N4 | [Hex(YL)2-H]− |
| 743.287 | 743.2869 | 0.13 | 11.5 | C33H47O17N2 | [Hex3YL-2H2O-H]− |
| 761.2977 | 761.2975 | 0.25 | 10.5 | C33H49O18N2 | [Hex3YL-H2O-H]− |
| 779.3081 | 779.3081 | 0.03 | 9.5 | C33H51O19N2 | [Hex3YL-H]− |
| 869.3182 | 869.3186 | −0.49 | 14.5 | C39H53O20N2 | [Hex4YL-4H2O-H]− |
| 887.3288 | 887.3292 | −0.41 | 13.5 | C39H55O21N2 | [Hex4YL-3H2O-H]− |
| 905.3395 | 905.3397 | −0.31 | 12.5 | C39H57O22N2 | [Hex4YL-2H2O-H]− |
| 923.3493 | 923.3503 | −1.05 | 11.5 | C39H59O23N2 | [Hex4YL-H2O-H]− |
| 941.3579 | 941.3609 | −3.15 | 10.5 | C39H61O24N2 | [Hex4YL-H]− |
| 1085.4015 | 1085.4031 | −1.49 | 12.5 | C45H69O28N2 | [Hex5YL-H2O-H]− |
| 1247.454 | 1247.456 | −1.54 | 13.5 | C51H79O33N2 | [Hex6YL-H2O-H]− |