You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Toxin, Toxin Target Database.
Spectrum Details
T3DB ID:Not Available
Compound Name:Not Available
Derivative IUPAC Name:{1',5'-dimethyl-4'-oxo-3',10'-bis[(trimethylsilyl)oxy]-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-yl}methyl acetate
Derivative SMILES:CC(=O)OCC12C(C=C(C)C(=O)C1O[Si](C)(C)C)OC1C(O[Si](C)(C)C)CC2(C)C12CO2
Derivative InChIKey:InChIKey=JSSXFNIYZDQBNZ-UHFFFAOYNA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive
Splash Key:splash10-03dj-8793400000-6f954d334d561ef7154b
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:C23H38O7Si2
Molecular Weight (Monoisotopic Mass):482.216 Da
Derivative Type:2 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: CC(=O)OCC12C(C=C(C)C(=O)C1O[Si](C)(C)C)OC1C(O[Si](C)(C)C)CC2(C)C12CO2)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file750 Bytes
Generated list of m/z values for the spectrum (TXT)Download file750 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 ]