Predicted LC-MS/MS Spectrum - 20V, Negative (HMDB0246163)
Spectrum Details
| HMDB ID: | HMDB0246163 |
|---|---|
| Compound name: | 1-O,4-O-Bis[(2S)-2-ethylhexyl] 2-O-[(2R)-2-ethylhexyl] benzene-1,2,4-tricarboxylate |
| Spectrum type: | Predicted LC-MS/MS Spectrum - 20V, Negative |
| Splash Key: | splash10-029b-2446790000-5dec3247b6fb16356ea9 |
| 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: | C33H54O6 |
| Molecular Weight (Monoisotopic Mass): | 546.392 Da |
Documentation
| Document Description | Download | |
|---|---|---|
| Generated list of m/z values for the spectrum (TSV) | Download file | 1.44 KB |
| Peak assignments (TSV) | Download file | 5.74 KB |
| mzML formatted file (MZML) | Download file | 5.96 KB |
References
- Wang F, Liigand J, Tian S, Arndt D, Greiner R, and Wishart D. CFM-ID 4.0: More Accurate ESI MS/MS Spectral Prediction and Compound Identification. Analytical Chemistry202193 (34), 11692-11700 DOI: 10.1021/acs.analchem.1c01465 [PubMed: 34403256 ]