Predicted LC-MS/MS Spectrum - 40V, Negative (LMDB00362)
Spectrum Details
| LMDB ID: | LMDB00362 |
|---|---|
| Compound name: | 3-Methylxanthine |
| Spectrum type: | Predicted LC-MS/MS Spectrum - 40V, Negative |
| Splash Key: | splash10-0006-9100000000-1a0783c7fb8ec28a786f |
| 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: | C6H6N4O2 |
| Molecular Weight (Monoisotopic Mass): | 166.0491 Da |
| Molecular Weight (Avergae Mass): | 166.1374 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.