Predicted GC-MS Spectrum - GC-MS (TMS_3_2) - 70eV, Positive (MMDBc0051474)
Spectrum Details
| MiMe ID: | MMDBc0051474 |
|---|---|
| Compound Name: | 2'-O-Acetyl adenosine-5-diphosphoribose |
| Derivative IUPAC Name: | {[(2R,3R,4R)-4-(acetyloxy)-3,5-bis[(trimethylsilyl)oxy]oxolan-2-yl]methoxy}[({[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-[(trimethylsilyl)oxy]oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphinic acid |
| Derivative SMILES: | CC(=O)O[C@H]1C(O[Si](C)(C)C)O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](O[Si](C)(C)C)[C@@H]2O)[C@H]1O[Si](C)(C)C |
| Derivative InChIKey: | InChIKey=VYJMGMPYTFDGEE-HBMVRTKWSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_3_2) - 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: | C17H25N5O15P2 |
| Molecular Weight (Monoisotopic Mass): | 601.0822 Da |
| Derivative Type: | TMS_3_2 |
Notes
Predicted by CFM-ID 2.0, energy0
Documentation
| Document Description | Download | File Size |
|---|---|---|
| Generated list of m/z values for the spectrum (TSV) | Download file | 777 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References