Spectrum Details
T3DB ID:T3D4746
Compound Name:Estrone
Derivative IUPAC Name:(3aS,3bR,9bS,11aS)-11a-methyl-7-[(trimethylsilyl)oxy]-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-one
Derivative SMILES:C[C@]12CC[C@@H]3C4=CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1CCC2=O
Derivative InChIKey:InChIKey=FRJOUBWXHQBBER-BNDYYXHWSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive
Splash Key:splash10-009t-1093000000-a8d755d13e3b819514c8
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:C21H30O2Si
Molecular Weight (Monoisotopic Mass):342.202 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[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1CCC2=O)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file755 Bytes
Generated list of m/z values for the spectrum (TXT)Download file755 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 ]