Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive (MMDBc0033193)
Spectrum Details
MiMe ID: | MMDBc0033193 |
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Compound Name: | ADP-D-ribose |
Derivative IUPAC Name: | {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-[(trimethylsilyl)oxy]oxolan-2-yl]methoxy}[({[(2R,3S,4R)-3,4-dihydroxy-5-[(trimethylsilyl)oxy]oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphinic acid |
Derivative SMILES: | C[Si](C)(C)OC1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](O)[C@@H]2O[Si](C)(C)C)[C@@H](O)[C@H]1O |
Derivative InChIKey: | InChIKey=GVSLNVRJEFAZPY-GWOQZVIQSA-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 |
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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: | C15H23N5O14P2 |
Molecular Weight (Monoisotopic Mass): | 559.0717 Da |
Derivative Type: | TMS_2_2 |
Notes
Predicted by CFM-ID 2.0, energy0
Documentation
Document Description | Download | File Size |
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Generated list of m/z values for the spectrum (TSV) | Download file | 771 Bytes |
mzML formatted file (MZML) | Download file | 4.63 KB |
References