GC-MS Spectrum - GC-MS (1 TMS) (MMDBc0053804)
Spectrum Details
| MiMe ID: | MMDBc0053804 |
|---|---|
| Compound Name: | Theobromine |
| Derivative IUPAC Name: | Not Available |
| Derivative SMILES: | Not Available |
| Derivative InChIKey: | Not Available |
| Spectrum Type: | GC-MS Spectrum - GC-MS (1 TMS) |
| Splash Key: | splash10-0079-7980000000-efb14ee11aad17b6b4d2 View in MoNA |
Spectrum View
Experimental Conditions
| Instrument Type: | GC-MS |
|---|---|
| Chromatography Type: | GC |
| Retention Index Type: | based on 9 n-alkanes (C10–C36) |
| Retention Index: | 2009.64 |
| Column Type: | 5%-phenyl-95%-dimethylpolysiloxane capillary column |
| Derivative Type: | 1 TMS |
| Derivative Formula: | C10H16N4O2Si |
| Derivative Molecular Weight: | 252.346 |
Notes
Documentation
| Document Description | Download | File Size |
|---|---|---|
| Golm MSL Record (TXT) | Download file | 4.04 KB |
| Generated list of m/z values for the spectrum (TXT) | Download file | 2.41 KB |
| mzML formatted file (MZML) | Download file | 8.65 KB |
References
- Hummel J, Strehmel N, Selbig J, Walther D, Kopka J: Decision tree supported substructure prediction of metabolites from GC-MS profiles. Metabolomics. 2010 Jun;6(2):322-333. Epub 2010 Feb 16. [PubMed: 20526350 ]
- Golm Metabolome Database (GMD) [a01e49b2-4248-4c6f-867c-de3fd1224e2e ]