Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive (LMDB00362)
Spectrum Details
| LMDB ID: | LMDB00362 |
|---|---|
| Compound Name: | 3-Methylxanthine |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive |
| Splash Key: | splash10-01bj-5900000000-e52c5f846a0fa5fe07ef |
| 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 |
|---|---|
| Ionization Energy: | 70 eV |
| Chromatography Type: | Gas Chromatography Column (GC) |
| Instrument Type: | Single quadrupole, spectrum predicted by CFM-ID(EI) |
| Mass Resolution: | 0.0001 Da |
| Molecular Formula: | C6H6N4O2 |
| Molecular Weight (Monoisotopic Mass): | 166.0491 Da |
| Molecular Weight (Avergae Mass): | 166.1374 Da |
Notes
Predicted by CFMID-EI, energy0
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, Pon A, Greiner R, Wishart D: Computational Prediction of Electron Ionization Mass Spectra to Assist in GC/MS Compound Identification. Anal Chem. 2016 Aug 2;88(15):7689-97. doi: 10.1021/acs.analchem.6b01622. Epub 2016 Jul 21. [PubMed: 27381172 ]