Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive (MMDBc0047922)
Spectrum Details
| MiMe ID: | MMDBc0047922 |
|---|---|
| Compound Name: | Cytidine 5'-monophosphate-N-acetylneuraminic acid |
| Derivative IUPAC Name: | (2R,4S,5S,6R)-2-[({[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-5-acetamido-6-[(1R,2R)-1,2,3-trihydroxypropyl]-4-[(trimethylsilyl)oxy]oxane-2-carboxylic acid |
| Derivative SMILES: | CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO |
| Derivative InChIKey: | InChIKey=FSVMZGJJWVBFJI-KBDJUAAOSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive |
| Splash Key: | splash10-044l-9624017000-8c596d9b4644a97fbb65 |
| 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: | C23H39N4O16PSi |
| Molecular Weight (Monoisotopic Mass): | 686.187 Da |
| Derivative Type: | 1 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 748 Bytes |
| Generated list of m/z values for the spectrum (TXT) | Download file | 748 Bytes |
| mzML formatted file (MZML) | Download file | 4.67 KB |
References
- Allen F, Pon A, Greiner R, Wishart D: Computational Prediction of Electron Ionization Mass Spectra to Assist in GC/MS Compound Identification. Anal Chem. 2016 Aug 2;88(15):7689-97. doi: 10.1021/acs.analchem.6b01622. Epub 2016 Jul 21. [PubMed: 27381172 ]