Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive (MMDBc0048850)
Spectrum Details
MiMe ID: | MMDBc0048850 |
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Compound Name: | 5a-Cholest-8-en-3b-ol |
Derivative IUPAC Name: | {[(1R,3aR,5aS,7S,9aS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1H,2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9H,9aH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxy}trimethylsilane |
Derivative SMILES: | CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C)C[C@@H]1CC3 |
Derivative InChIKey: | InChIKey=SOMWPIRGTXKHPY-KHYVWBBSSA-N |
Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive |
Splash Key: | splash10-0006-3105900000-25f7266fb84218fbea74 |
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 |
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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: | C30H54OSi |
Molecular Weight (Monoisotopic Mass): | 458.394 Da |
Derivative Type: | 1 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C)C[C@@H]1CC3)
Documentation
Document Description | Download | File Size |
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List of m/z values for the spectrum (TXT) | Download file | 753 Bytes |
Generated list of m/z values for the spectrum (TXT) | Download file | 753 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 ]