MassBank Record: PS004504

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1,3,7-Trimethyl-2,6-dioxopurine, Methyltheobromine, Caffeine,Anhydrous, 1,3,7-Trimethylxanthine, Guaranine; LC-ESI-QQ; MS2

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

ACCESSION: PS004504
RECORD_TITLE: 1,3,7-Trimethyl-2,6-dioxopurine, Methyltheobromine, Caffeine,Anhydrous, 1,3,7-Trimethylxanthine, Guaranine; 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: All users must cite follwing literature in publication(s).
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: PRIMe compound in-house ID 45
COMMENT: Source compound Nacalai-T, 06712-42.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.

CH$NAME: 1,3,7-TRIMETHYLXANTHINE
CH$NAME: 1,3,7-Trimethyl-2,6-dioxopurine
CH$NAME: Methyltheobromine
CH$NAME: Caffeine,Anhydrous
CH$NAME: Guaranine
CH$COMPOUND_CLASS: CLASS1 Alkaloid CLASS2 Xanthine CLASS3 Caffeine
CH$FORMULA: C8H10N4O2
CH$EXACT_MASS: 194.193999999999988403942552395164966583251953125
CH$SMILES: CN1C=NC2=C1C(=O)N(C(=O)N2C)C
CH$IUPAC: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
CH$LINK: COMPTOX DTXSID0020232
CH$LINK: INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N
CH$LINK: KEGG C07481
CH$LINK: PUBCHEM CID:2519

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 195.21

PK$SPLASH: splash10-000l-7900000000-d9430ceeae1cae674ddc
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  30.0 1765.0 32
  41.0 12503.0 230
  42.0 54347.0 999
  56.0 4036.0 74
  68.0 4870.0 90
  69.0 15129.0 278
  81.0 1904.0 35
  82.0 8095.0 149
  83.0 21943.0 403
  109.0 8812.0 162
  110.0 16190.0 298
  123.0 6267.0 115
  136.0 4763.0 88
  137.0 18654.0 343
  138.0 53170.0 977
  139.0 1853.0 34
  192.0 2273.0 42
  193.0 5787.0 106
  194.0 6999.0 129
  195.0 15103.0 278
  196.0 4310.0 79
//