Spectrum Details
MiMe ID:MMDBc0054617
Compound Name:ouabain
Derivative IUPAC Name:4-[(1R,3aS,3bR,5aS,7S,9R,9aR,9bS,10R,11aR)-3a,9,10-trihydroxy-9a-(hydroxymethyl)-11a-methyl-7-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-5a-[(trimethylsilyl)oxy]-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2,5-dihydrofuran-2-one
Derivative SMILES:C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O[Si](C)(C)C)C2)[C@H](O)[C@H](O)[C@H]1O
Derivative InChIKey:InChIKey=GNARPFSLZGYXCS-RAYRTTOISA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive
Splash Key:splash10-004u-2506409000-f6e6b4b9ec8f6ae25647
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:C32H52O12Si
Molecular Weight (Monoisotopic Mass):656.323 Da
Derivative Type:1 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O[Si](C)(C)C)C2)[C@H](O)[C@H](O)[C@H]1O)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file758 Bytes
Generated list of m/z values for the spectrum (TXT)Download file758 Bytes
mzML formatted file (MZML)Download file4.67 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 ]