Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive (T3D4757)
Spectrum Details
| T3DB ID: | T3D4757 |
|---|---|
| Compound Name: | Fulvestrant |
| Derivative IUPAC Name: | (1S,3aS,4R,9bS,11aS)-11a-methyl-4-[9-(4,4,5,5,5-pentafluoropentanesulfinyl)nonyl]-1-[(trimethylsilyl)oxy]-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol |
| Derivative SMILES: | C[C@]12CC[C@@H]3C4=CC=C(O)C=C4C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)C3[C@@H]1CC[C@@H]2O[Si](C)(C)C |
| Derivative InChIKey: | InChIKey=VPOOOHQWRYHHKH-KEGUMJDUSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive |
| Splash Key: | splash10-03di-5517759000-8aeb8c895093525bd51b |
| 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: | C35H55F5O3SSi |
| Molecular Weight (Monoisotopic Mass): | 678.356 Da |
| Derivative Type: | 1 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: C[C@]12CC[C@@H]3C4=CC=C(O)C=C4C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)C3[C@@H]1CC[C@@H]2O[Si](C)(C)C)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 758 Bytes |
| Generated list of m/z values for the spectrum (TXT) | Download file | 758 Bytes |
| mzML formatted file (MZML) | Download file | 4.68 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 ]