Predicted LC-MS/MS Spectrum - 20V, Negative (CHEM009748)
Spectrum Details
| chemdb ID: | CHEM009748 |
|---|---|
| Compound name: | Nonanoic acid, 2-ethyl-2-[[(1-oxononyl)oxy]methyl]-1,3-propanediyl ester |
| Spectrum type: | Predicted LC-MS/MS Spectrum - 20V, Negative |
| Splash Key: | splash10-052r-0901120000-63b119f790a1cfbf6e04 |
| 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: | Negative |
|---|---|
| Collision Energy: | 20 eV |
| Instrument Type: | QTOF (generic), spectrum predicted by CFM-ID |
| Mass Resolution: | 0.0001 Da |
| Molecular Formula: | C33H62O6 |
| Molecular Weight (Monoisotopic Mass): | 554.4546 Da |
| Molecular Weight (Avergae Mass): | 554.853 Da |
Documentation
| Document Description | Download |
|---|---|
| List of m/z values for the spectrum | Download file |
| Generated list of m/z values for the spectrum | Download file |
| mzML formatted file | Download file |
References
- Allen F, Greiner R, Wishart D: Competitive fragmentation modeling of ESI-MS/MS spectra for putative metabolite identification. Metabolomics. 2015 11(1):98–110. doi: 10.1007/s11306-014-0676-4.