Spectrum Details
MiMe ID:MMDBc0000079
Compound Name:Thiamine
Derivative IUPAC Name:3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-{2-[(tert-butyldimethylsilyl)oxy]ethyl}-4-methyl-1,3-thiazol-3-ium
Derivative SMILES:CC1=NC=C(C[N+]2=CSC(CCO[Si](C)(C)C(C)(C)C)=C2C)C(N)=N1
Derivative InChIKey:InChIKey=XVDJMIQIMPKANR-UHFFFAOYSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive
Splash Key:Not Available
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:C12H17N4OS
Molecular Weight (Monoisotopic Mass):265.1123 Da
Derivative Type:TBDMS_1_1
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC1=NC=C(C[N+]2=CSC(CCO[Si](C)(C)C(C)(C)C)=C2C)C(N)=N1)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file751 Bytes
mzML formatted file (MZML)Download file4.67 KB
References
Not Available