Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive (MMDBc0053892)
Spectrum Details
| MiMe ID: | MMDBc0053892 |
|---|---|
| Compound Name: | UDP-D-apiose |
| Derivative IUPAC Name: | {[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}[({[(2R,3R,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3-hydroxy-4-[(trimethylsilyl)oxy]oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphinic acid |
| Derivative SMILES: | C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@@H]2OC[C@](O)(CO)[C@H]2O)O[C@H]1N1C=CC(=O)[NH]C1=O |
| Derivative InChIKey: | InChIKey=RUPNTPQASBZFFL-QNNXMPPTSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive |
| Splash Key: | Not Available |
| 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: | C14H22N2O16P2 |
| Molecular Weight (Monoisotopic Mass): | 536.0445 Da |
| Derivative Type: | TMS_1_3 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@@H]2OC[C@](O)(CO)[C@H]2O)O[C@H]1N1C=CC(=O)[NH]C1=O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 753 Bytes |
| mzML formatted file (MZML) | Download file | 4.67 KB |
References
Not Available