Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive (MMDBc0047881)
Spectrum Details
| MiMe ID: | MMDBc0047881 |
|---|---|
| Compound Name: | 4α-formyl-5α-cholesta-8,24-dien-3β-ol |
| Derivative IUPAC Name: | (1R,3aR,5aS,6S,7S,9aS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylhept-5-en-2-yl]-7-[(trimethylsilyl)oxy]-1H,2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9H,9aH,10H,11H,11aH-cyclopenta[a]phenanthrene-6-carbaldehyde |
| 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@@H](C=O)[C@@H]1CC3 |
| Derivative InChIKey: | InChIKey=OMVBFMQEVMNRSE-MNFODMEQSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive |
| Splash Key: | splash10-06di-3003900000-2ff26f012f1b6edfc0da |
| 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: | C31H52O2Si |
| Molecular Weight (Monoisotopic Mass): | 484.374 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@@H](C=O)[C@@H]1CC3)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| 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 ]