Predicted LC-MS/MS Spectrum - 40V, Negative (T3D4988)
Spectrum Details
| T3DB ID: | T3D4988 |
|---|---|
| Compound name: | 9-(2-Carboxyphenyl)-3,6-bis(diethylamino)xanthylium(1+) |
| Spectrum type: | Predicted LC-MS/MS Spectrum - 40V, Negative |
| Splash Key: | splash10-006x-9002400000-16b1da2c93179f10c79b |
| 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: | 40 eV |
| Instrument Type: | QTOF (generic), spectrum predicted by CFM-ID |
| Mass Resolution: | 0.0001 Da |
| Molecular Formula: | C28H31N2O3 |
| Molecular Weight (Monoisotopic Mass): | 443.2329 Da |
Documentation
| Document Description | Download | |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 744 Bytes |
| Generated list of m/z values for the spectrum (TXT-20190109-20465-1E5P6TY) | Download file | 744 Bytes |
| mzML formatted file (MZML) | Download file | 4.59 KB |
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.