Spectrum Details
T3DB ID:T3D3946
Compound Name:4-Tert-octylphenol
Derivative IUPAC Name:trimethyl[4-(2,4,4-trimethylpentan-2-yl)phenoxy]silane
Derivative SMILES:CC(C)(C)CC(C)(C)C1=CC=C(O[Si](C)(C)C)C=C1
Derivative InChIKey:InChIKey=LGVXTVHRVKVONW-UHFFFAOYSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive
Splash Key:splash10-0a4i-2190000000-c49bfd01ea946c72fc2e
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:C17H30OSi
Molecular Weight (Monoisotopic Mass):278.207 Da
Derivative Type:1 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: CC(C)(C)CC(C)(C)C1=CC=C(O[Si](C)(C)C)C=C1)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file580 Bytes
Generated list of m/z values for the spectrum (TXT)Download file580 Bytes
mzML formatted file (MZML)Download file4.53 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 ]