Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive (MMDBc0024784)
Spectrum Details
| MiMe ID: | MMDBc0024784 |
|---|---|
| Compound Name: | 9-epi-solanioic acid |
| Derivative IUPAC Name: | (1R,5R)-2-[(2R,5S,7aS)-3-formyl-5-hydroxy-7a-methyl-1-{[(trimethylsilyl)oxy]methylidene}-2,4,5,6,7,7a-hexahydro-1H-inden-2-yl]-5-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-1-methylcyclopent-2-ene-1-carboxylic acid |
| Derivative SMILES: | CC(C)[C@@H](C)C=C[C@@H](C)[C@H]1CC=C([C@@H]2C(=CO[Si](C)(C)C)[C@@]3(C)CC[C@H](O)CC3=C2C=O)[C@]1(C)C(=O)O |
| Derivative InChIKey: | InChIKey=XQKCBFFVLJZMBM-ZBNAHPKTSA-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: | C28H40O5 |
| Molecular Weight (Monoisotopic Mass): | 456.2876 Da |
| Derivative Type: | TMS_1_3 |
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 | 776 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References