Spectrum Details
MiMe ID:MMDBc0000224
Compound Name:myo-Inositol 6-phosphate
Derivative IUPAC Name:{[(1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentakis[(trimethylsilyl)oxy]cyclohexyl]oxy}phosphonic acid
Derivative SMILES:C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1OP(=O)(O)O
Derivative InChIKey:InChIKey=RWVQYBLYYJTEKA-DGGDGUMWSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (5 TMS) - 70eV, Positive
Splash Key:splash10-0a4r-2184339000-409fe8e34ab4403363db
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:C21H53O9PSi5
Molecular Weight (Monoisotopic Mass):620.227 Da
Derivative Type:5 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1OP(=O)(O)O)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file749 Bytes
Generated list of m/z values for the spectrum (TXT)Download file749 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 ]