Predicted GC-MS Spectrum - GC-MS (TMS_2_10) - 70eV, Positive (MMDBc0029493)
Spectrum Details
MiMe ID: | MMDBc0029493 |
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Compound Name: | Xanthosine 5-triphosphate |
Derivative IUPAC Name: | ({[({[(2R,3R,4R,5R)-5-(2,6-dihydroxy-9H-purin-9-yl)-3-hydroxy-4-[(trimethylsilyl)oxy]oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy][(trimethylsilyl)oxy]phosphoryl}oxy)phosphonic acid |
Derivative SMILES: | C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[C@H]1N1C=NC2=C(O)N=C(O)N=C21 |
Derivative InChIKey: | InChIKey=RZGCUTYKTOMGFV-HHOKJTCBSA-N |
Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_10) - 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: | C10H15N4O15P3 |
Molecular Weight (Monoisotopic Mass): | 523.9747 Da |
Derivative Type: | TMS_2_10 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[C@H]1N1C=NC2=C(O)N=C(O)N=C21)
Documentation
Document Description | Download | File Size |
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List of m/z values for the spectrum (TXT) | Download file | 755 Bytes |
mzML formatted file (MZML) | Download file | 4.67 KB |
References
Not Available