Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive (MMDBc0017525)
Spectrum Details
| MiMe ID: | MMDBc0017525 |
|---|---|
| Compound Name: | N-<9,10-dihydrojasmonoyl>-(S)-isoleucine |
| Derivative IUPAC Name: | (2S,3R)-3-methyl-2-({2-[(1R,2R)-3-oxo-2-pentylcyclopentyl]-1-[(trimethylsilyl)oxy]ethylidene}amino)pentanoic acid |
| Derivative SMILES: | CCCCC[C@H]1C(=O)CC[C@@H]1CC(=N[C@H](C(=O)O)[C@H](C)CC)O[Si](C)(C)C |
| Derivative InChIKey: | InChIKey=HEDYYYSOPKXDEQ-VIPLHTEESA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 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: | C18H31NO4 |
| Molecular Weight (Monoisotopic Mass): | 325.2253 Da |
| Derivative Type: | TMS_1_1 |
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 | 773 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References