Spectrum Details
MiMe ID:MMDBc0000648
Compound Name:Glycerophosphoinositol
Derivative IUPAC Name:[(2R)-2,3-bis[(trimethylsilyl)oxy]propoxy]({[(1R,2R,3S,4R,5S,6R)-2,3-dihydroxy-4,5,6-tris[(trimethylsilyl)oxy]cyclohexyl]oxy})phosphinic acid
Derivative SMILES:C[Si](C)(C)OC[C@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C
Derivative InChIKey:InChIKey=WVCPKFSUQLCNQX-KOCPAMQMSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (5 TMS) - 70eV, Positive
Splash Key:splash10-0g30-1304039000-ea70d488eb876065d7d3
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:C24H59O11PSi5
Molecular Weight (Monoisotopic Mass):694.264 Da
Derivative Type:5 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OC[C@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C)
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 ]