Spectrum Details
MiMe ID:MMDBc0047904
Compound Name:Pregnenolone
Derivative IUPAC Name:(3aS,3bR,7S,9aR,9bS,11aS)-1-{1-[(tert-butyldimethylsilyl)oxy]ethylidene}-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol
Derivative SMILES:CC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Derivative InChIKey:InChIKey=QWTAAXWZGRNDMY-MSFOBWSXSA-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:C21H32O2
Molecular Weight (Monoisotopic Mass):316.2402 Da
Derivative Type:TBDMS_1_2
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file755 Bytes
mzML formatted file (MZML)Download file4.67 KB
References
Not Available