Spectrum Details
MiMe ID:MMDBc0029530
Compound Name:D-4'-Phosphopantothenate
Derivative IUPAC Name:[2,2-dimethyl-3-({3-oxo-3-[(trimethylsilyl)oxy]propyl}carbamoyl)-3-[(trimethylsilyl)oxy]propoxy]phosphonic acid
Derivative SMILES:CC(C)(COP(=O)(O)O)C(O[Si](C)(C)C)C(=O)NCCC(=O)O[Si](C)(C)C
Derivative InChIKey:InChIKey=NMNTWCASPXMYQD-UHFFFAOYNA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive
Splash Key:splash10-0002-9421200000-fd48be28cb334abd9b30
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:C15H34NO8PSi2
Molecular Weight (Monoisotopic Mass):443.156 Da
Derivative Type:2 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: CC(C)(COP(=O)(O)O)C(O[Si](C)(C)C)C(=O)NCCC(=O)O[Si](C)(C)C)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file746 Bytes
Generated list of m/z values for the spectrum (TXT)Download file746 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 ]