Spectrum Details
CDB ID:CDB005207
Compound Name:Inositol 1,4,5-trisphosphate
Derivative IUPAC Name:{[(1R,2S,3R,4R,5S,6R)-3,4-bis(phosphonooxy)-2,5,6-tris[(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](OP(=O)(O)O)[C@H](O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O
Derivative InChIKey:InChIKey=MSAOLBGXERVCOZ-VMCMIOBHSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive
Splash Key:splash10-0002-9052133000-5094b6ef55759c5a19dd
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:C15H39O15P3Si3
Molecular Weight (Monoisotopic Mass):636.081 Da
Derivative Type:3 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](OP(=O)(O)O)[C@H](O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O)
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 file4.68 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 ]