Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive (MMDBc0054689)
Spectrum Details
MiMe ID: | MMDBc0054689 |
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Compound Name: | UDP-N-acetyl-alpha-D-galactosamine |
Derivative IUPAC Name: | [({[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(trimethylsilyl)oxy]oxan-2-yl]oxy})phosphinic acid |
Derivative SMILES: | CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=CC(=O)[NH]C3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O[Si](C)(C)C |
Derivative InChIKey: | InChIKey=ZKCDOYBKLKNXLB-OQBONFKQSA-N |
Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive |
Splash Key: | splash10-0itc-5952736000-d36d9e2016c3cc3efc48 |
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 |
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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: | C20H35N3O17P2Si |
Molecular Weight (Monoisotopic Mass): | 679.121 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[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=CC(=O)[NH]C3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O[Si](C)(C)C)
Documentation
Document Description | Download | File Size |
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List of m/z values for the spectrum (TXT) | Download file | 750 Bytes |
Generated list of m/z values for the spectrum (TXT) | Download file | 750 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 ]