Spectrum Details
MiMe ID:MMDBc0029750
Compound Name:beta-D-Fructose 6-phosphate
Derivative IUPAC Name:{[(2R,3R,4S,5S)-3,4,5-tris[(trimethylsilyl)oxy]-5-{[(trimethylsilyl)oxy]methyl}oxolan-2-yl]methoxy}phosphonic acid
Derivative SMILES:C[Si](C)(C)OC[C@@]1(O[Si](C)(C)C)O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C
Derivative InChIKey:InChIKey=SZNKBMGKSAXPSH-BDXSIMOUSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive
Splash Key:splash10-0540-8097650000-bd7cf45abb555a5c08da
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:C18H45O9PSi4
Molecular Weight (Monoisotopic Mass):548.188 Da
Derivative Type:4 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OC[C@@]1(O[Si](C)(C)C)O[C@H](COP(=O)(O)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 file748 Bytes
Generated list of m/z values for the spectrum (TXT)Download file748 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 ]