Spectrum Details
CDB ID:CDB001196
Compound Name:MG(0:0/18:3(6Z,9Z,12Z)/0:0)
Derivative IUPAC Name:2,2,8,8-tetramethyl-3,7-dioxa-2,8-disilanonan-5-yl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
Derivative SMILES:CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC(CO[Si](C)(C)C)CO[Si](C)(C)C
Derivative InChIKey:InChIKey=XYGKRLGWJQNMBC-LJURNQLPSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive
Splash Key:splash10-0i7i-6490100000-a204bb9fa33dd165192c
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:C27H52O4Si2
Molecular Weight (Monoisotopic Mass):496.34 Da
Derivative Type:2 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC(CO[Si](C)(C)C)CO[Si](C)(C)C)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file752 Bytes
Generated list of m/z values for the spectrum (TXT)Download file752 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 ]