Predicted LC-MS/MS Spectrum - 40V, Positive (HMDB0245912)
Spectrum Details
| HMDB ID: | HMDB0245912 |
|---|---|
| Compound name: | 3-Isobutyl-1-methylxanthine |
| Spectrum type: | Predicted LC-MS/MS Spectrum - 40V, Positive |
| Splash Key: | splash10-001r-9700000000-de626ddc113b1e076b0a |
| 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: | 40 eV |
| Instrument Type: | QTOF (generic), spectrum predicted by CFM-ID |
| Mass Resolution: | 0.0001 Da |
| Molecular Formula: | C10H14N4O2 |
| Molecular Weight (Monoisotopic Mass): | 222.1117 Da |
Documentation
| Document Description | Download | |
|---|---|---|
| Generated list of m/z values for the spectrum (TSV) | Download file | 1014 Bytes |
| Peak assignments (TSV) | Download file | 2.43 KB |
| mzML formatted file (MZML) | Download file | 5.4 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 ]