Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive (MMDBc0019397)
Spectrum Details
| MiMe ID: | MMDBc0019397 |
|---|---|
| Compound Name: | Kipukasin C |
| Derivative IUPAC Name: | (2R,3R,4R,5R)-4-(acetyloxy)-2-(hydroxymethyl)-5-{2-oxo-4-[(trimethylsilyl)oxy]-1,2-dihydropyrimidin-1-yl}oxolan-3-yl 2-hydroxy-4-methoxy-6-methylbenzoate |
| Derivative SMILES: | COC1=CC(C)=C(C(=O)O[C@@H]2[C@@H](CO)O[C@@H](N3C=CC(O[Si](C)(C)C)=NC3=O)[C@@H]2OC(C)=O)C(O)=C1 |
| Derivative InChIKey: | InChIKey=JGMIPWRDWKRCEF-QYRPDUKASA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 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: | C20H22N2O10 |
| Molecular Weight (Monoisotopic Mass): | 450.1274 Da |
| Derivative Type: | TMS_1_2 |
Notes
Predicted by CFM-ID 2.0, energy0
Documentation
| Document Description | Download | File Size |
|---|---|---|
| Generated list of m/z values for the spectrum (TSV) | Download file | 769 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References