Predicted GC-MS Spectrum - GC-MS (TMS_2_17) - 70eV, Positive (MMDBc0029493)
Spectrum Details
| MiMe ID: | MMDBc0029493 |
|---|---|
| Compound Name: | Xanthosine 5-triphosphate |
| Derivative IUPAC Name: | ({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-{2-hydroxy-6-[(trimethylsilyl)oxy]-9H-purin-9-yl}oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy][(trimethylsilyl)oxy]phosphoryl}oxy)phosphonic acid |
| Derivative SMILES: | C[Si](C)(C)OC1=NC(O)=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@@H](O)[C@H]1O |
| Derivative InChIKey: | InChIKey=KVQHZPWBMYWSHO-HHOKJTCBSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_17) - 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: | C10H15N4O15P3 |
| Molecular Weight (Monoisotopic Mass): | 523.9747 Da |
| Derivative Type: | TMS_2_17 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)OC1=NC(O)=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@@H](O)[C@H]1O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 749 Bytes |
| mzML formatted file (MZML) | Download file | 4.67 KB |
References
Not Available