Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive (MMDBc0025858)
Spectrum Details
| MiMe ID: | MMDBc0025858 |
|---|---|
| Compound Name: | Steresterone B |
| Derivative IUPAC Name: | (1R,3aS,9aR,9bR,11aR)-1-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-3a-hydroperoxy-9a,11a-dimethyl-7-[(trimethylsilyl)oxy]-1H,2H,3H,3aH,5H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-5-one |
| Derivative SMILES: | CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@]2(OO)C3=CC(=O)C4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C |
| Derivative InChIKey: | InChIKey=QEILMJICAQYOFB-BEOIVPPCSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_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: | C28H40O4 |
| Molecular Weight (Monoisotopic Mass): | 440.2927 Da |
| Derivative Type: | TMS_1_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