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 DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file758 Bytes
Generated list of m/z values for the spectrum (TXT)Download file758 Bytes
mzML formatted file (MZML)Download file4.68 KB
References
  1. 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 ]