Predicted GC-MS Spectrum - Adenosine thiamine triphosphate GC-MS (TMS_2_5) - 70eV, Positive (HMDB0013646)
Spectrum Details
| HMDB ID: | HMDB0013646 |
|---|---|
| Compound Name: | Adenosine thiamine triphosphate |
| Derivative IUPAC Name: | Not Available |
| Derivative SMILES: | CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N[Si](C)(C)C)N=CN=C54)[C@@H](O[Si](C)(C)C)[C@H]3O)=C2C)C(N)=N1 |
| Derivative InChIKey: | Not Available |
| Spectrum Type: | Predicted GC-MS Spectrum - Adenosine thiamine triphosphate GC-MS (TMS_2_5) - 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: | C22H31N9O13P3S |
| Molecular Weight (Monoisotopic Mass): | 754.0975 Da |
| Derivative Type: | TMS_2_5 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC1=NC=C(C[N+]2=CSC(CCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N[Si](C)(C)C)N=CN=C54)[C@@H](O[Si](C)(C)C)[C@H]3O)=C2C)C(N)=N1)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 754 Bytes |
| mzML formatted file (MZML) | Download file | 4.66 KB |
References
Not Available