Spectrum Details
MiMe ID:MMDBc0000703
Compound Name:3-Carboxy-4-methyl-5-propyl-2-furanpropanoate
Derivative IUPAC Name:trimethylsilyl 4-methyl-2-{3-oxo-3-[(trimethylsilyl)oxy]propyl}-5-propylfuran-3-carboxylate
Derivative SMILES:CCCC1=C(C)C(C(=O)O[Si](C)(C)C)=C(CCC(=O)O[Si](C)(C)C)O1
Derivative InChIKey:InChIKey=ABUIOIXCLFYGCV-UHFFFAOYSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive
Splash Key:splash10-00xr-9054000000-b2ed65a9650b6e0bed47
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:C18H32O5Si2
Molecular Weight (Monoisotopic Mass):384.179 Da
Derivative Type:2 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: CCCC1=C(C)C(C(=O)O[Si](C)(C)C)=C(CCC(=O)O[Si](C)(C)C)O1)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file746 Bytes
Generated list of m/z values for the spectrum (TXT)Download file746 Bytes
mzML formatted file (MZML)Download file4.67 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 ]