Predicted GC-MS Spectrum - GC-MS (TMS_3_13) - 70eV, Positive (MMDBc0029981)
Spectrum Details
| MiMe ID: | MMDBc0029981 |
|---|---|
| Compound Name: | 2-Succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate |
| Derivative IUPAC Name: | 4-[(4S,5S,6R)-5-hydroxy-4-({3-oxo-3-[(trimethylsilyl)oxy]prop-1-en-2-yl}oxy)-6-{[(trimethylsilyl)oxy]carbonyl}cyclohex-2-en-1-ylidene]-4-[(trimethylsilyl)oxy]butanoic acid |
| Derivative SMILES: | C=C(O[C@H]1C=CC(=C(CCC(=O)O)O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)[C@@H]1O)C(=O)O[Si](C)(C)C |
| Derivative InChIKey: | InChIKey=DAAJCYIXFDIIFP-CEWLAPEOSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_3_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: | C14H16O9 |
| Molecular Weight (Monoisotopic Mass): | 328.0794 Da |
| Derivative Type: | TMS_3_13 |
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 | 774 Bytes |
| mzML formatted file (MZML) | Download file | 4.64 KB |
References