Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive (T3D2696)
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 Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 746 Bytes |
| mzML formatted file (MZML) | Download file | 4.68 KB |
References
Not Available