Spectrum Details
T3DB ID:T3D2696
Compound Name:Thiamine
Derivative IUPAC Name:5-(2-hydroxyethyl)-4-methyl-3-({2-methyl-4-[(trimethylsilyl)amino]pyrimidin-5-yl}methyl)-1,3-thiazol-3-ium
Derivative SMILES:CC1=NC=C(C[N+]2=CSC(CCO)=C2C)C(N[Si](C)(C)C)=N1
Derivative InChIKey:InChIKey=CPRPAUYJCAYNMF-UHFFFAOYSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 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):265.1118 Da
Derivative Type:TMS_1_2
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC1=NC=C(C[N+]2=CSC(CCO)=C2C)C(N[Si](C)(C)C)=N1)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file746 Bytes
mzML formatted file (MZML)Download file4.68 KB
References
Not Available