Spectrum Details
T3DB ID:T3D2712
Compound Name:Caffeine
Derivative IUPAC Name:Not Available
Derivative SMILES:Not Available
Derivative InChIKey:Not Available
Spectrum Type:GC-MS Spectrum - GC-MS (Non-derivatized)
Splash Key:splash10-0536-3900000000-4430852b279a72e34822 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:1882.74
Column Type:5%-phenyl-95%-dimethylpolysiloxane capillary column
Notes
Documentation
Document DescriptionDownloadFile Size
Golm MSL Record (TXT)Download file2.42 KB
Generated list of m/z values for the spectrum (TXT)Download file859 Bytes
mzML formatted file (MZML)Download file5.64 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) [07e4fb58-fd79-4175-8e3d-05bf96954522 ]