Spectrum Details
MiMe ID:MMDBc0000017
Compound Name:Cellobiose
Derivative IUPAC Name:(2S,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6S)-4-hydroxy-5,6-bis[(trimethylsilyl)oxy]-2-{[(trimethylsilyl)oxy]methyl}oxan-3-yl]oxy}-6-{[(trimethylsilyl)oxy]methyl}oxane-3,4,5-triol
Derivative SMILES:C[Si](C)(C)OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)O[C@@H]2CO[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O
Derivative InChIKey:InChIKey=YPWQSKOVYFMIHW-JSVXCHIMSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive
Splash Key:splash10-014i-3222149000-51b76bf2eab425e81425
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:C24H54O11Si4
Molecular Weight (Monoisotopic Mass):630.274 Da
Derivative Type:4 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)O[C@@H]2CO[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O)
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 file4.67 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 ]