Predicted GC-MS Spectrum - GC-MS (TMS_2_13) - 70eV, Positive (CDB005032)
Spectrum Details
| CDB ID: | CDB005032 |
|---|---|
| Compound Name: | UDP-D-apiose |
| Derivative IUPAC Name: | [({[(2R,3S,4R,5R)-5-[2,4-dioxo-3-(trimethylsilyl)-1,2,3,4-tetrahydropyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2S,3R,4R)-3-hydroxy-4-(hydroxymethyl)-4-[(trimethylsilyl)oxy]oxolan-2-yl]oxy})phosphinic acid |
| Derivative SMILES: | C[Si](C)(C)O[C@]1(CO)CO[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(=O)N([Si](C)(C)C)C3=O)[C@H](O)[C@@H]2O)[C@@H]1O |
| Derivative InChIKey: | InChIKey=KMBXDGPTWWCWAR-WGUQEZRJSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_13) - 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_2_13 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)O[C@]1(CO)CO[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(=O)N([Si](C)(C)C)C3=O)[C@H](O)[C@@H]2O)[C@@H]1O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 744 Bytes |
| mzML formatted file (MZML) | Download file | 4.68 KB |
References
Not Available