Predicted GC-MS Spectrum - GC-MS (TMS_1_9) - 70eV, Positive (MMDBc0047846)
Spectrum Details
| MiMe ID: | MMDBc0047846 |
|---|---|
| Compound Name: | 1-(5-phosphoribosyl)-ATP |
| Derivative IUPAC Name: | {[(2R,3S,4R,5R)-5-{9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-2-yl]-6-[(trimethylsilyl)imino]-6,9-dihydro-1H-purin-1-yl}-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid |
| Derivative SMILES: | C[Si](C)(C)N=C1C2=C(N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)N([C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O)C=N2 |
| Derivative InChIKey: | InChIKey=GGXXJZKTGSJQKX-ZZJFPLALSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_9) - 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_1_9 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)N=C1C2=C(N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)N([C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O)C=N2)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 752 Bytes |
| mzML formatted file (MZML) | Download file | 4.67 KB |
References
Not Available