Table 1.
Ergot alkaloids and their isoforms identified using LC-MS-Q-TOF
| Compound | RT (min) | Calculated precursor m/z | Difference between calculated and experimental precursorb Δppm | Fragment ions m/z |
|---|---|---|---|---|
| Ergine (LSA) and isoergine | 5.06 | 268.144 | 0.9 | 208.081, 223.123, 237.104, 253.126 |
| LSA isomera | 5.53 | |||
| LSA isomera | 7.50 | |||
| lysergic acid α-hydroxyethylamide (LSH) isomer 1 | 5.53 | 312.171 | -0.3 | 208.080, 223.122, 237.098, 253.124, 268.144, 294.157 |
| LSH isomer 2 | 7.50 | |||
| Ergometrine | 6.42 | 326.189 | 2.8 | 208.077, 223.122, 251.118, 265.130, 283.143 |
| iso-Ergometrine | 8.00 | |||
| Ergometrine isomer 3 | 8.34 | |||
| Ergometrine isomer 4 | 8.76 | |||
| Lysergol or its isobars | 6.49 | 255.149 | -3.6 | 224.113, 240.123 |
| Peniclavine | 7.20 | 271.144 | -7.2 | 222.091, 240.101, 253.132 |
| Chanoclavine isomer 1 | 7.28 | 257.165 | -3.6 | 208.111, 226.122 |
| Chanoclavine isomer 2 | 7.84 | |||
| Chanoclavine isomer 3 | 8.13 |
aGenerated in the ion source
bCalculated using a SmartFormula program in ESI Compas 1.3 – Data Analysis 4.0 SP1 software (Bruker, Bremen, Germany)