Table 1.
Acylations considered
| Acyl modification | Chemical formula | Monoisotopic mass shift | Average mass shift | Immonium ion | Cyclized immonium ion |
|---|---|---|---|---|---|
| Acetyl | C2H2O | 42.01056 | 42.03677 | 143.1179 | 126.0913 |
| Crotonyl | C4H4O | 68.02621 | 68.07413 | 169.1336 | 152.1070 |
| Acetoacetyl | C4H4O2 | 84.02113 | 84.07353 | 185.1285 | 168.1019 |
| Succinyl | C4H4O3 | 100.016 | 100.0729 | 201.1234 | 184.0968 |
| Butyryl | C4H6O | 70.04186 | 70.09001 | 171.1492 | 154.1226 |
| 3-Hydroxybutyryl | C4H6O2 | 86.03678 | 86.08942 | 187.1441 | 170.1176 |
| Glutaconyl | C5H4O3 | 112.016 | 112.0837 | 213.1234 | 196.0968 |
| Glutaryl | C5H6O3 | 114.0317 | 114.0996 | 215.1391 | 198.1125 |
| Benzoyl | C7H4O | 104.0262 | 104.1063 | 205.1336 | 188.1070 |
| Cyclohexa-1,5-diene-1-carboxyl | C7H6O | 106.0419 | 106.1222 | 207.1493 | 190.1227 |
| 6-Oxocyclohex-1-ene-1-carboxyl | C7H6O2 | 122.0368 | 122.1216 | 223.1442 | 206.1176 |
| Cyclohex-1-ene-1-carboxyl | C7H8O | 108.0575 | 108.1381 | 209.1649 | 192.1383 |
| 6-Hydroxycyclohex-1-ene-1-carboxyl | C7H8O2 | 124.0524 | 124.1375 | 225.1598 | 208.1332 |
| 2-Oxocyclohexane-carboxyl | C7H8O2 | 124.0524 | 124.1375 | 225.1598 | 208.1332 |
| 2-Heptenedioyl | C7H8O3 | 140.0473 | 140.1369 | 241.1547 | 224.1281 |
| 3-Oxopimelyl | C7H8O4 | 156.0423 | 156.1363 | 257.1497 | 240.1231 |
| Cyclohexane-1-carboxyl | C7H10O | 110.0732 | 110.154 | 211.1806 | 194.1540 |
| 2-Hydroxycyclohexane-carboxyl | C7H10O2 | 126.0681 | 126.1534 | 227.1755 | 210.1489 |
| Pimelyl | C7H10O3 | 142.063 | 142.1528 | 243.1704 | 226.1438 |
| 3-Hydroxypimelyl | C7H10O4 | 158.0579 | 158.1522 | 259.1653 | 242.1387 |