Spectrum Details
MiMe ID:MMDBc0054432
Compound Name:D-glucaro-1,4-lactone
Derivative IUPAC Name:trimethylsilyl (2S)-2-[(2S,3S,4R)-5-oxo-3,4-bis[(trimethylsilyl)oxy]oxolan-2-yl]-2-[(trimethylsilyl)oxy]acetate
Derivative SMILES:C[Si](C)(C)OC(=O)[C@@H](O[Si](C)(C)C)[C@H]1OC(=O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C
Derivative InChIKey:InChIKey=ZEVFIEFYBHUBDV-YHUYYLMFSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive
Splash Key:splash10-01di-6258900000-672b193020e251e41668
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:C18H40O7Si4
Molecular Weight (Monoisotopic Mass):480.185 Da
Derivative Type:4 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OC(=O)[C@@H](O[Si](C)(C)C)[C@H]1OC(=O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file737 Bytes
Generated list of m/z values for the spectrum (TXT)Download file737 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 ]