Predicted LC-MS/MS Spectrum - 40V, Negative (MMDBc0053804)
Spectrum Details
| MiMe ID: | MMDBc0053804 |
|---|---|
| Compound name: | Theobromine |
| Spectrum type: | Predicted LC-MS/MS Spectrum - 40V, Negative |
| Splash Key: | splash10-052f-9300000000-afa55dfa675c3caec4f0 |
| 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: | C7H8N4O2 |
| Molecular Weight (Monoisotopic Mass): | 180.0647 Da |
Documentation
| Document Description | Download | |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 679 Bytes |
| Generated list of m/z values for the spectrum (TXT-20190109-20465-YD9VYM) | Download file | 679 Bytes |
| mzML formatted file (MZML) | Download file | 4.52 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.