Spectrum Details
MiMe ID:MMDBc0054135
Compound Name:1,2-dihydroxy-5-(methylsulfanyl)pent-1-en-3-one
Derivative IUPAC Name:2,2,7,7-tetramethyl-4-[3-(methylsulfanyl)propanoyl]-3,6-dioxa-2,7-disilaoct-4-ene
Derivative SMILES:CSCCC(=O)C(=CO[Si](C)(C)C)O[Si](C)(C)C
Derivative InChIKey:InChIKey=OZUUUAUVTFMOAY-UHFFFAOYSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive
Splash Key:splash10-025c-9170000000-6b6fd50d76488524c888
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:C12H26O3SSi2
Molecular Weight (Monoisotopic Mass):306.114 Da
Derivative Type:2 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: CSCCC(=O)C(=CO[Si](C)(C)C)O[Si](C)(C)C)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file744 Bytes
Generated list of m/z values for the spectrum (TXT)Download file744 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 ]