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Spectrum Details
T3DB ID:T3D4710
Compound Name:Prednisone
Derivative IUPAC Name:(1R,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-[(trimethylsilyl)oxy]-1-{2-[(trimethylsilyl)oxy]acetyl}-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-7,10-dione
Derivative SMILES:C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C
Derivative InChIKey:InChIKey=AHSHRJGGJNCKDM-URLWQKQBSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive
Splash Key:splash10-0079-5612900000-e8fe74535be00b772cad
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:C27H42O5Si2
Molecular Weight (Monoisotopic Mass):502.257 Da
Derivative Type:2 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C)
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 ]