Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive (MMDBc0048975)
Spectrum Details
| MiMe ID: | MMDBc0048975 |
|---|---|
| Compound Name: | CDP-glycerol |
| Derivative IUPAC Name: | [({2,3-bis[(trimethylsilyl)oxy]propoxy}(hydroxy)phosphoryl)oxy]({[(2R,3S,4R,5R)-3,4-dihydroxy-5-{4-imino-2-[(trimethylsilyl)oxy]-1,4-dihydropyrimidin-1-yl}oxolan-2-yl]methoxy})phosphinic acid |
| Derivative SMILES: | C[Si](C)(C)OCC(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O[Si](C)(C)C)[C@H](O)[C@@H]1O)O[Si](C)(C)C |
| Derivative InChIKey: | InChIKey=OMLXTGZYVXTQMS-XKVBBUHDSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive |
| Splash Key: | splash10-004i-5353619000-acd5ebfdda7032a8f2ad |
| 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: | C21H45N3O13P2Si3 |
| Molecular Weight (Monoisotopic Mass): | 693.174 Da |
| Derivative Type: | 3 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OCC(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O[Si](C)(C)C)[C@H](O)[C@@H]1O)O[Si](C)(C)C)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 755 Bytes |
| Generated list of m/z values for the spectrum (TXT) | Download file | 755 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 ]