Predicted GC-MS Spectrum - GC-MS (TMS_2_11) - 70eV, Positive (MMDBc0029815)
Spectrum Details
| MiMe ID: | MMDBc0029815 |
|---|---|
| Compound Name: | UDP-N-Acetylmuramoyl-L-alanine |
| Derivative IUPAC Name: | (2S)-2-{[(2R)-2-{[(3R,4R,5S,6R)-2-({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-{2-oxo-4-[(trimethylsilyl)oxy]-1,2-dihydropyrimidin-1-yl}oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-{[(trimethylsilyl)oxy]methyl}oxan-4-yl]oxy}-1-hydroxypropylidene]amino}propanoic acid |
| Derivative SMILES: | CC(O)=N[C@H]1C(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(O[Si](C)(C)C)=NC3=O)[C@H](O)[C@@H]2O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(=O)O |
| Derivative InChIKey: | InChIKey=LFFXEQMHWUCTII-QAHLMUINSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_11) - 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: | C23H36N4O20P2 |
| Molecular Weight (Monoisotopic Mass): | 750.1398 Da |
| Derivative Type: | TMS_2_11 |
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 | 784 Bytes |
| mzML formatted file (MZML) | Download file | 4.64 KB |
References