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MassBank Record: PS099204

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: PS099204
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 40

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

PK$SPLASH: splash10-00dl-9700000000-1c48cd99882286a8a95c
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  28.0 8059.0 110
  41.0 13226.0 181
  42.0 73066.0 999
  55.0 3760.0 51
  68.0 7216.0 99
  69.0 35987.0 492
  83.0 2742.0 37
  95.0 9198.0 126
  96.0 30019.0 410
  109.0 3158.0 43
  121.0 3031.0 41
  122.0 6224.0 85
  123.0 30370.0 415
  124.0 69148.0 945
  178.0 3465.0 47
  179.0 6189.0 85
  180.0 14140.0 193
  181.0 16908.0 231
  182.0 3771.0 52
//

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