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MassBank Record: PS099201

Elixicon, Euphylong, 1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydropurine, Teofyllamin, Theocin, Uniphyllin, Elixophylline, Liquophylline, Nuelin, Theograd, Optiphyllin, 3,7-Dihydro-1,3-dimethyl-1H-purine-2,6-dione, Austyn, Duraphy, 2,6-Dihydroxy-1,3-dimethylpurine, Solosin, Theofol, SR, Lanophyllin, Parkophyllin, Teofilina, Theophylline,anhydrous, Armophylline, Elixophyllin, Asmax, 1,3-Dimethylxanthine, Pseudotheophylline; LC-ESI-QQ; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PS099201
RECORD_TITLE: Elixicon, Euphylong, 1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydropurine, Teofyllamin, Theocin, Uniphyllin, Elixophylline, Liquophylline, Nuelin, Theograd, Optiphyllin, 3,7-Dihydro-1,3-dimethyl-1H-purine-2,6-dione, Austyn, Duraphy, 2,6-Dihydroxy-1,3-dimethylpurine, Solosin, Theofol, SR, Lanophyllin, Parkophyllin, Teofilina, Theophylline,anhydrous, Armophylline, Elixophyllin, Asmax, 1,3-Dimethylxanthine, Pseudotheophylline; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC-BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound SIGMA, T1633.
COMMENT: PRIMe compound in-house ID N0050
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: Elixicon
CH$NAME: Euphylong
CH$NAME: 1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydropurine
CH$NAME: Teofyllamin
CH$NAME: Theocin
CH$NAME: Uniphyllin
CH$NAME: Elixophylline
CH$NAME: Liquophylline
CH$NAME: Nuelin
CH$NAME: Theograd
CH$NAME: Optiphyllin
CH$NAME: 3,7-Dihydro-1,3-dimethyl-1H-purine-2,6-dione
CH$NAME: Austyn
CH$NAME: Duraphy
CH$NAME: 2,6-Dihydroxy-1,3-dimethylpurine
CH$NAME: Solosin
CH$NAME: Theofol
CH$NAME: SR
CH$NAME: Lanophyllin
CH$NAME: Parkophyllin
CH$NAME: Teofilina
CH$NAME: Theophylline,anhydrous
CH$NAME: Armophylline
CH$NAME: Elixophyllin
CH$NAME: Asmax
CH$NAME: 1,3-Dimethylxanthine
CH$NAME: Pseudotheophylline
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Theophylline
CH$FORMULA: C7H8N4O2
CH$EXACT_MASS: 180.167
CH$SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2
CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
CH$LINK: CAS 58-55-9
CH$LINK: KEGG C07130
CH$LINK: PUBCHEM CID:2153
CH$LINK: INCHIKEY ZFXYFBGIUFBOJW-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 181.2

PK$SPLASH: splash10-001i-0900000000-1c1a3412f78f8b90e095
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  180.0 450447.0 69
  181.0 6481094.0 999
//

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