Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive (T3D4281)
Spectrum Details
| T3DB ID: | T3D4281 |
|---|---|
| Compound Name: | SAICAR |
| Derivative IUPAC Name: | (2S)-2-({5-amino-1-[(2R,3R,4R,5R)-5-[(phosphonooxy)methyl]-3,4-bis[(trimethylsilyl)oxy]oxolan-2-yl]-1H-imidazol-4-yl}formamido)-4-oxo-4-[(trimethylsilyl)oxy]butanoic acid |
| Derivative SMILES: | C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1)C(=O)O |
| Derivative InChIKey: | InChIKey=GCZSIBNDAZSRMX-YWYKXHLWSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive |
| Splash Key: | splash10-05ot-9600116000-74a62efcb34072bbe352 |
| 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: | C22H43N4O12PSi3 |
| Molecular Weight (Monoisotopic Mass): | 670.192 Da |
| Derivative Type: | 3 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1)C(=O)O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 752 Bytes |
| Generated list of m/z values for the spectrum (TXT) | Download file | 752 Bytes |
| mzML formatted file (MZML) | Download file | 4.68 KB |
References
- Allen F, Pon A, Greiner R, Wishart D: Computational Prediction of Electron Ionization Mass Spectra to Assist in GC/MS Compound Identification. Anal Chem. 2016 Aug 2;88(15):7689-97. doi: 10.1021/acs.analchem.6b01622. Epub 2016 Jul 21. [PubMed: 27381172 ]