Predicted GC-MS Spectrum - GC-MS (TMS_4_2) - 70eV, Positive (MMDBc0029773)
Spectrum Details
| MiMe ID: | MMDBc0029773 |
|---|---|
| Compound Name: | (2,3-Dihydroxybenzoyl)adenylic acid |
| Derivative IUPAC Name: | {[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-[(trimethylsilyl)oxy]oxolan-2-yl]methoxy}[(trimethylsilyl)oxy]phosphoryl 2,3-bis[(trimethylsilyl)oxy]benzoate |
| Derivative SMILES: | C[Si](C)(C)OC1=CC=CC(C(=O)OP(=O)(OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](O[Si](C)(C)C)[C@@H]2O)O[Si](C)(C)C)=C1O[Si](C)(C)C |
| Derivative InChIKey: | InChIKey=LBTRZOKYYSFTTH-AYCQRVMASA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_4_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: | C17H18N5O10P |
| Molecular Weight (Monoisotopic Mass): | 483.0791 Da |
| Derivative Type: | TMS_4_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 | 774 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References