Spectrum Details
MiMe ID:MMDBc0000325
Compound Name:4-Pyridoxic acid
Derivative IUPAC Name:trimethylsilyl 2-methyl-3-[(trimethylsilyl)oxy]-5-{[(trimethylsilyl)oxy]methyl}pyridine-4-carboxylate
Derivative SMILES:CC1=NC=C(CO[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)=C1O[Si](C)(C)C
Derivative InChIKey:InChIKey=HSIPISKXEKPCKY-UHFFFAOYSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive
Splash Key:splash10-00c0-6029000000-e59f960993866934b8cc
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:C17H33NO4Si3
Molecular Weight (Monoisotopic Mass):399.172 Da
Derivative Type:3 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: CC1=NC=C(CO[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)=C1O[Si](C)(C)C)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file744 Bytes
Generated list of m/z values for the spectrum (TXT)Download file744 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 ]