Predicted LC-MS/MS Spectrum - 20V, Positive (CHEM012295)
Spectrum Details
| chemdb ID: | CHEM012295 |
|---|---|
| Compound name: | 1,3-Propanediol, 2,2-bis[(benzoyloxy)methyl]-, dibenzoate |
| Spectrum type: | Predicted LC-MS/MS Spectrum - 20V, Positive |
| Splash Key: | splash10-0pb9-0900150000-221edf0ef2161338f41d |
| 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: | C33H28O8 |
| Molecular Weight (Monoisotopic Mass): | 552.1784 Da |
| Molecular Weight (Avergae Mass): | 552.579 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.