Spectrum Details
T3DB ID:T3D2751
Compound Name:Tolcapone
Derivative IUPAC Name:trimethyl[5-(4-methylbenzoyl)-3-nitro-2-[(trimethylsilyl)oxy]phenoxy]silane
Derivative SMILES:CC1=CC=C(C(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C([N+](=O)[O-])=C2)C=C1
Derivative InChIKey:InChIKey=UNGIDSQWYLJDDV-UHFFFAOYSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive
Splash Key:splash10-00xr-9748400000-548249e165d1b7970004
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:C20H27NO5Si2
Molecular Weight (Monoisotopic Mass):417.143 Da
Derivative Type:2 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: CC1=CC=C(C(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C([N+](=O)[O-])=C2)C=C1)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file741 Bytes
Generated list of m/z values for the spectrum (TXT)Download file741 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 ]