Spectrum Details
FooDB ID:FDB000455
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 DescriptionDownload
Golm MSL RecordDownload file
Generated list of m/z values for the spectrumDownload file
mzML formatted fileDownload file
References
  1. 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 ]
  2. Golm Metabolome Database (GMD) [a01e49b2-4248-4c6f-867c-de3fd1224e2e ]