Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive (MMDBc0003094)
Spectrum Details
| MiMe ID: | MMDBc0003094 |
|---|---|
| Compound Name: | (1S,2R)-3-oxo-2-pentylcyclopentane-1-hexanoic acid |
| Derivative IUPAC Name: | 6-[(1S)-2-pentyl-3-[(trimethylsilyl)oxy]cyclopent-2-en-1-yl]hexanoic acid |
| Derivative SMILES: | CCCCCC1=C(O[Si](C)(C)C)CC[C@@H]1CCCCCC(=O)O |
| Derivative InChIKey: | InChIKey=SXZZYTRUGZZFJT-INIZCTEOSA-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: | C16H28O3 |
| Molecular Weight (Monoisotopic Mass): | 268.2038 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 | 773 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References