Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive (MMDBc0047969)
Spectrum Details
| MiMe ID: | MMDBc0047969 |
|---|---|
| Compound Name: | 3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane |
| Derivative IUPAC Name: | {[(4R,7R,9aS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methyl-7-[(trimethylsilyl)oxy]heptan-2-yl]-7-[(trimethylsilyl)oxy]-hexadecahydro-1H-cyclopenta[a]phenanthren-4-yl]oxy}trimethylsilane |
| Derivative SMILES: | CC(CCC[C@@H](C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)CC1C[C@H]3O[Si](C)(C)C)CO[Si](C)(C)C |
| Derivative InChIKey: | InChIKey=NSAXRTMXFXEPGS-PVMMLEPTSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive |
| Splash Key: | splash10-00di-1310149000-9437be2a819c430e4a74 |
| 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: | C36H72O3Si3 |
| Molecular Weight (Monoisotopic Mass): | 636.479 Da |
| Derivative Type: | 3 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: CC(CCC[C@@H](C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)CC1C[C@H]3O[Si](C)(C)C)CO[Si](C)(C)C)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 747 Bytes |
| Generated list of m/z values for the spectrum (TXT) | Download file | 747 Bytes |
| mzML formatted file (MZML) | Download file | 4.67 KB |
References
- Allen F, Pon A, Greiner R, Wishart D: Computational Prediction of Electron Ionization Mass Spectra to Assist in GC/MS Compound Identification. Anal Chem. 2016 Aug 2;88(15):7689-97. doi: 10.1021/acs.analchem.6b01622. Epub 2016 Jul 21. [PubMed: 27381172 ]