Predicted GC-MS Spectrum - GC-MS (TMS_3_1) - 70eV, Positive (MMDBc0018403)
Spectrum Details
| MiMe ID: | MMDBc0018403 |
|---|---|
| Compound Name: | Bromosphaerone |
| Derivative IUPAC Name: | {[(1R,4bS,5S,6S,8S,8aS,10aS)-8-bromo-10a-(bromomethyl)-5,8a-dimethyl-1-(propan-2-yl)-5,6-bis[(trimethylsilyl)oxy]-1,4b,5,6,7,8,8a,9,10,10a-decahydrophenanthren-4-yl]oxy}trimethylsilane |
| Derivative SMILES: | CC(C)[C@@H]1C=CC(O[Si](C)(C)C)=C2[C@H]3[C@](C)(CC[C@@]21CBr)[C@@H](Br)C[C@H](O[Si](C)(C)C)[C@@]3(C)O[Si](C)(C)C |
| Derivative InChIKey: | InChIKey=ANTUDADYMARSPE-SYUWJUHQSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_3_1) - 70eV, Positive |
| Splash Key: | Not Available |
| Notes: | This is a predicted spectrum, and it should only be used as a guide. Further evidence is required to confirm identification. |
Spectrum View
Experimental Conditions
| Ionization Mode: | Positive |
|---|---|
| Ionization Energy: | 70 eV |
| Chromatography Type: | Gas Chromatography Column (GC) |
| Instrument Type: | Single quadrupole, spectrum predicted by CFM-ID(EI) |
| Mass Resolution: | 0.0001 Da |
| Molecular Formula: | C20H30Br2O3 |
| Molecular Weight (Monoisotopic Mass): | 476.0562 Da |
| Derivative Type: | TMS_3_1 |
Notes
Predicted by CFM-ID 2.0, energy0
Documentation
| Document Description | Download | File Size |
|---|---|---|
| Generated list of m/z values for the spectrum (TSV) | Download file | 779 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References