Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive (MMDBc0047846)
Spectrum Details
| MiMe ID: | MMDBc0047846 |
|---|---|
| Compound Name: | 1-(5-phosphoribosyl)-ATP |
| Derivative IUPAC Name: | {[hydroxy({[hydroxy({[(2R,3S,4R,5R)-4-hydroxy-5-{1-[(2R,3R,4R,5R)-4-hydroxy-5-[(phosphonooxy)methyl]-3-[(trimethylsilyl)oxy]oxolan-2-yl]-6-imino-6,9-dihydro-1H-purin-9-yl}-3-[(trimethylsilyl)oxy]oxolan-2-yl]methoxy})phosphoryl]oxy})phosphoryl]oxy}phosphonic acid |
| Derivative SMILES: | C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](N2C=NC3=C2N=CN([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O[Si](C)(C)C)C3=N)[C@@H]1O |
| Derivative InChIKey: | InChIKey=PPMRCZIJFXTVGE-PLEFRAQWSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_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: | C15H25N5O20P4 |
| Molecular Weight (Monoisotopic Mass): | 719.0043 Da |
| Derivative Type: | TMS_2_2 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](N2C=NC3=C2N=CN([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O[Si](C)(C)C)C3=N)[C@@H]1O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 756 Bytes |
| mzML formatted file (MZML) | Download file | 4.67 KB |
References
Not Available