Predicted GC-MS Spectrum - GC-MS (TMS_2_14) - 70eV, Positive (MMDBc0031785)
Spectrum Details
| MiMe ID: | MMDBc0031785 |
|---|---|
| Compound Name: | (6S)-6-beta-hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide |
| 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,5R)-3,4-dihydroxy-5-[(2S)-2-hydroxy-5-[(trimethylsilyl)carbamoyl]-1,2,3,4-tetrahydropyridin-1-yl]oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphinic acid |
| Derivative SMILES: | C[Si](C)(C)NC(=O)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](O)[C@@H]3O[Si](C)(C)C)[C@@H](O)[C@H]2O)[C@@H](O)CC1 |
| Derivative InChIKey: | InChIKey=HXRLLIQRMFWDJU-KUTDJZTQSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_14) - 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: | C21H31N7O15P2 |
| Molecular Weight (Monoisotopic Mass): | 683.1353 Da |
| Derivative Type: | TMS_2_14 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)NC(=O)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](O)[C@@H]3O[Si](C)(C)C)[C@@H](O)[C@H]2O)[C@@H](O)CC1)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 757 Bytes |
| mzML formatted file (MZML) | Download file | 4.67 KB |
References
Not Available