Spectrum Details
T3DB ID:Not Available
Compound Name:Not Available
Derivative IUPAC Name:(3S,7R,11E)-3-methyl-7,14,16-tris[(trimethylsilyl)oxy]-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one
Derivative SMILES:C[C@H]1CCC[C@H](O[Si](C)(C)C)CCC/C=C/C2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C(=O)O1
Derivative InChIKey:InChIKey=WOQLEUHTMOUINU-XWIPDCMNSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive
Splash Key:splash10-0229-8500950000-f4d3c9bdf8d5f08d6cad
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:C27H48O5Si3
Molecular Weight (Monoisotopic Mass):536.281 Da
Derivative Type:3 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[C@H]1CCC[C@H](O[Si](C)(C)C)CCC/C=C/C2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C(=O)O1)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file744 Bytes
Generated list of m/z values for the spectrum (TXT)Download file744 Bytes
mzML formatted file (MZML)Download file4.64 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 ]