Predicted GC-MS Spectrum - Thio-NAD GC-MS (TMS_2_17) - 70eV, Positive (HMDB0258995)
Spectrum Details
| HMDB ID: | HMDB0258995 |
|---|---|
| Compound Name: | Thio-NAD |
| Derivative IUPAC Name: | Not Available |
| Derivative SMILES: | C[Si](C)(C)NC(=S)C1=CC=C[N+](C2OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC3OC(N4C=NC5=C(N)N=CN=C54)C(O)C3O)C(O)C2[O-])=C1 |
| Derivative InChIKey: | Not Available |
| Spectrum Type: | Predicted GC-MS Spectrum - Thio-NAD GC-MS (TMS_2_17) - 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: | C21H27N7O13P2S |
| Molecular Weight (Monoisotopic Mass): | 679.0863 Da |
| Derivative Type: | TMS_2_17 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)NC(=S)C1=CC=C[N+](C2OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC3OC(N4C=NC5=C(N)N=CN=C54)C(O)C3O)C(O)C2[O-])=C1)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 762 Bytes |
| mzML formatted file (MZML) | Download file | 4.66 KB |
References
Not Available