Metabolite: MDC-Val-HPLC-E-POS-F1-445.189-18.2
Predicted Metabolite: Valtrate
Class: Terpenoid
| Experimental aligned m/z | 445.1894 |
| Ion Type | [M+Na]+ |
| Nominal mass | 445 |
| Even nominal mass? | FALSE |
| ID based upon | Retention time and fragments match the standard |
| Metabolite annotation | Valtrate |
| Elemental formula of neutral metabolite | C22H30O8 |
| Theoretical m/z | 445.1833 |
| Comments | Another peak eluting at 0.2 min early grouped under this column which fragments differently (might be isovaltrate) from valtrate. Fragments of valtrate: 321, 219, 191, 177, 159, 149, 131 |
| Fragments: 359, 341, 329, 323, 311, 309, 217, 189, 179, 161, 137. | Fragment: 221. Two peaks grouped under this marker with the same fragment. Same fragments as MDC-Val-HPLC-E-POS-F1-409.282-19.85 |
| Metabolite synonyms | MDC-Val-HPLC-E-POS-F1-461.18-18.19; MDC-Val-HPLC-E-POS-F1-862.458-18.2; MDC-Val-HPLC-E-POS-F1-867.412-18.2; MDC-Val-HPLC-E-POS-F1-321.138-18.23; MDC-Val-HPLC-E-POS-F1-191.074-18.23; MDC-Val-HPLC-E-POS-F1-177.058-18.09; MDC-Val-HPLC-E-POS-F1-159.046-18.05; |
| PubChem database reference | 442436 |
| Relative mass defect (ppm) | 425.4369039 |
| Retention Time (min) | 18.1955 |
| _ m/z (ppm) | 13.70222109 |