Predicted LC-MS/MS Spectrum - 20V, Positive (CHEM012030)
Spectrum Details
| chemdb ID: | CHEM012030 |
|---|---|
| Compound name: | Benzenepropanoic acid, 3-(1,1-dimethylethyl)-4-hydroxy-5-methyl-, 1,2-ethanediylbis(oxy-2,1-ethanediyl) ester |
| Spectrum type: | Predicted LC-MS/MS Spectrum - 20V, Positive |
| Splash Key: | splash10-0002-9000000000-235b1ec73a3e5f453ccb |
| 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 |
|---|---|
| Collision Energy: | 20 eV |
| Instrument Type: | QTOF (generic), spectrum predicted by CFM-ID |
| Mass Resolution: | 0.0001 Da |
| Molecular Formula: | C2F3N |
| Molecular Weight (Monoisotopic Mass): | 94.9983 Da |
| Molecular Weight (Avergae Mass): | 95.024 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.