Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive (MMDBc0000740)
Spectrum Details
| MiMe ID: | MMDBc0000740 |
|---|---|
| Compound Name: | 5alpha-Pregnan-3beta,20alpha-diol monosulfate |
| Derivative IUPAC Name: | 1-[(1S,3aS,3bR,5aS,7S,9aS,9bS,11aS)-9a,11a-dimethyl-7-[(trimethylsilyl)oxy]-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]ethan-1-ol |
| Derivative SMILES: | CC(O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C |
| Derivative InChIKey: | InChIKey=NGAKLSIFIIECOR-CVZOKGJHSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 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: | C21H36O6S |
| Molecular Weight (Monoisotopic Mass): | 416.2244 Da |
| Derivative Type: | TMS_1_2 |
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 | 775 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References