Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive (CDB004874)
Spectrum Details
| CDB ID: | CDB004874 |
|---|---|
| Compound Name: | dGDP |
| Derivative IUPAC Name: | [({[(2R,3S,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3-[(trimethylsilyl)oxy]oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid |
| Derivative SMILES: | C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C2N=C(N)[NH]C3=O)O[C@@H]1COP(=O)(O)OP(=O)(O)O |
| Derivative InChIKey: | InChIKey=GXWINMPXZDBPEL-DJLDLDEBSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive |
| Splash Key: | splash10-006w-9273200000-8578b4069f91a1e37a93 |
| 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: | C13H23N5O10P2Si |
| Molecular Weight (Monoisotopic Mass): | 499.069 Da |
| Derivative Type: | 1 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C2N=C(N)[NH]C3=O)O[C@@H]1COP(=O)(O)OP(=O)(O)O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 753 Bytes |
| Generated list of m/z values for the spectrum (TXT) | Download file | 753 Bytes |
| mzML formatted file (MZML) | Download file | 4.68 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 ]