Predicted GC-MS Spectrum - GC-MS (TMS_2_15) - 70eV, Positive (MMDBc0029510)
Spectrum Details
| MiMe ID: | MMDBc0029510 |
|---|---|
| Compound Name: | SAICAR |
| Derivative IUPAC Name: | (2S)-2-(1-{5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-1H-imidazol-4-yl}-N-(trimethylsilyl)formamido)-4-oxo-4-[(trimethylsilyl)oxy]butanoic acid |
| Derivative SMILES: | C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C=N1)[Si](C)(C)C |
| Derivative InChIKey: | InChIKey=DNYHYODIQIIIGM-MBRXSIFGSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_15) - 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_2_15 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C=N1)[Si](C)(C)C)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 755 Bytes |
| mzML formatted file (MZML) | Download file | 4.67 KB |
References
Not Available