Spectrum Details
T3DB ID:T3D4746
Compound Name:Estrone
Derivative IUPAC Name:(3aS,3bR,9bS,11aS)-1-[(tert-butyldimethylsilyl)oxy]-11a-methyl-3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol
Derivative SMILES:CC(C)(C)[Si](C)(C)OC1=CC[C@H]2[C@@H]3CCC4=CC(O)=CC=C4[C@H]3CC[C@]12C
Derivative InChIKey:InChIKey=QSFWYFSJYPPLOP-YOEKFXIASA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (TBDMS_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:TBDMS_1_2
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(C)(C)[Si](C)(C)OC1=CC[C@H]2[C@@H]3CCC4=CC(O)=CC=C4[C@H]3CC[C@]12C)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file746 Bytes
mzML formatted file (MZML)Download file4.68 KB
References
Not Available