Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive (MMDBc0029639)
Spectrum Details
| MiMe ID: | MMDBc0029639 |
|---|---|
| Compound Name: | GDP-4-Dehydro-6-L-deoxygalactose |
| Derivative IUPAC Name: | [({[(3R,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3-hydroxy-4-[(trimethylsilyl)oxy]oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(3S,4S,6S)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl]oxy})phosphinic acid |
| Derivative SMILES: | C[C@@H]1OC(OP(=O)(O)OP(=O)(O)OCC2O[C@@H](N3C=NC4=C3N=C(N)[NH]C4=O)[C@H](O[Si](C)(C)C)[C@@H]2O)[C@@H](O)[C@H](O)C1=O |
| Derivative InChIKey: | InChIKey=NGWHMZTZBXOHHB-LCIFNHTJSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive |
| Splash Key: | splash10-00mo-9743164000-196418a634de72b316e5 |
| 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: | C19H31N5O15P2Si |
| Molecular Weight (Monoisotopic Mass): | 659.106 Da |
| Derivative Type: | 1 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: C[C@@H]1OC(OP(=O)(O)OP(=O)(O)OCC2O[C@@H](N3C=NC4=C3N=C(N)[NH]C4=O)[C@H](O[Si](C)(C)C)[C@@H]2O)[C@@H](O)[C@H](O)C1=O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 756 Bytes |
| Generated list of m/z values for the spectrum (TXT) | Download file | 756 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 ]