Spectrum Details
T3DB ID:T3D4746
Compound Name:Estrone
Derivative IUPAC Name:(3aS,3bR,9bS,11aS)-11a-methyl-1-[(trimethylsilyl)oxy]-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=C4CC[C@H]3[C@@H]1CC=C2O[Si](C)(C)C
Derivative InChIKey:InChIKey=KBEXPJUHORKRDK-BNDYYXHWSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive
Splash Key:Not Available
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:C18H22O2
Molecular Weight (Monoisotopic Mass):270.162 Da
Derivative Type:TMS_1_2
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[C@]12CC[C@@H]3C4=CC=C(O)C=C4CC[C@H]3[C@@H]1CC=C2O[Si](C)(C)C)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file750 Bytes
mzML formatted file (MZML)Download file4.68 KB
References
Not Available