Spectrum Details
T3DB ID:T3D2696
Compound Name:Thiamine
Derivative IUPAC Name:3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-5-{2-[(trimethylsilyl)oxy]ethyl}-1,3-thiazol-3-ium
Derivative SMILES:CC1=NC=C(C[N+]2=CSC(CCO[Si](C)(C)C)=C2C)C(N)=N1
Derivative InChIKey:InChIKey=OHCXAFLYIWKZFP-UHFFFAOYSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive
Splash Key:splash10-00di-9442000000-05ab93d3afb7b6f538e9
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:C15H25N4OSSi+
Molecular Weight (Monoisotopic Mass):337.151 Da
Derivative Type:1 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: CC1=NC=C(C[N+]2=CSC(CCO[Si](C)(C)C)=C2C)C(N)=N1)
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 ]