Spectrum Details
MiMe ID:MMDBc0053805
Compound Name:Theophylline
Derivative IUPAC Name:Not Available
Derivative SMILES:Not Available
Derivative InChIKey:Not Available
Spectrum Type:GC-MS Spectrum - GC-MS (1 TMS)
Splash Key:splash10-0f79-6970000000-224461ad62a44dbdf860 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:1936.78
Column Type:5%-phenyl-95%-dimethylpolysiloxane capillary column
Derivative Type:1 TMS
Derivative Formula:C10H16N4O2Si
Derivative Molecular Weight:252.346
Notes
Documentation
Document DescriptionDownloadFile Size
Golm MSL Record (TXT)Download file3.21 KB
Generated list of m/z values for the spectrum (TXT)Download file1.88 KB
mzML formatted file (MZML)Download file7.59 KB
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) [46d33e5d-d48a-4ea2-bf46-c211a97705dd ]