Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive (T3D4281)
Spectrum Details
| T3DB ID: | T3D4281 |
|---|---|
| Compound Name: | SAICAR |
| Derivative IUPAC Name: | (3S)-3-({5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-1H-imidazol-4-yl}formamido)-4-oxo-4-[(trimethylsilyl)oxy]butanoic acid |
| Derivative SMILES: | C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C=N1 |
| Derivative InChIKey: | InChIKey=REXAKLRSPVCQGC-SBZSCLMQSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 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: | C13H19N4O12P |
| Molecular Weight (Monoisotopic Mass): | 454.0737 Da |
| Derivative Type: | TMS_1_4 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)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