Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive (MMDBc0000696)
Spectrum Details
| MiMe ID: | MMDBc0000696 |
|---|---|
| Compound Name: | 16alpha-Hydroxy DHEA 3-sulfate |
| Derivative IUPAC Name: | [(2R,3aS,3bR,7S,9aR,9bS,11aS)-9a,11a-dimethyl-1-oxo-2-[(trimethylsilyl)oxy]-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid |
| Derivative SMILES: | C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O)CC[C@@]43C)[C@@H]1C[C@@H](O[Si](C)(C)C)C2=O |
| Derivative InChIKey: | InChIKey=IRUSYHPMCFRKGZ-ILLNNANOSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive |
| Splash Key: | splash10-0096-1049800000-47818e0e6c4513508f92 |
| 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: | C22H36O6SSi |
| Molecular Weight (Monoisotopic Mass): | 456.2 Da |
| Derivative Type: | 1 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O)CC[C@@]43C)[C@@H]1C[C@@H](O[Si](C)(C)C)C2=O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 750 Bytes |
| Generated list of m/z values for the spectrum (TXT) | Download file | 750 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 ]