Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive (MMDBc0031963)
Spectrum Details
| MiMe ID: | MMDBc0031963 |
|---|---|
| Compound Name: | (6S)-6beta-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide phosphate |
| Derivative IUPAC Name: | {[(2R,3R,4R,5R)-2-(6-amino-9H-purin-9-yl)-5-[({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(2S)-2-hydroxy-5-{[(trimethylsilyl)oxy]methanimidoyl}-1,2,3,4-tetrahydropyridin-1-yl]oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid |
| Derivative SMILES: | C[Si](C)(C)OC(=N)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)[C@@H](O)CC1 |
| Derivative InChIKey: | InChIKey=ZANGEPXGVKWQJI-DNHKEZIXSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 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: | C21H32N7O18P3 |
| Molecular Weight (Monoisotopic Mass): | 763.1017 Da |
| Derivative Type: | TMS_1_3 |
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 | 780 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References