ACCESSION: MSBNK-RIKEN_ReSpect-PS004505
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: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound Nacalai-T, 06712-42.
COMMENT: PRIMe compound in-house ID 45
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$NAME: 1,3,7-Trimethyl-2,6-dioxopurine
CH$NAME: Methyltheobromine
CH$NAME: Caffeine,Anhydrous
CH$NAME: 1,3,7-Trimethylxanthine
CH$NAME: Guaranine
CH$COMPOUND_CLASS: CLASS1 Alkaloid CLASS2 Xanthine CLASS3 Caffeine
CH$FORMULA: C₈H₁₀N₄O₂
CH$EXACT_MASS: 194.194
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$LINK: KEGG C07481
CH$LINK: PUBCHEM CID:2519
CH$LINK: INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0020232

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 50

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

PK$SPLASH: splash10-0006-9200000000-3f0e76d6791912bfde13
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  41.0 25196.0 308
  42.0 81615.0 999
  56.0 7215.0 88
  68.0 4538.0 56
  69.0 11047.0 135
  82.0 2467.0 30
  83.0 12743.0 156
  109.0 3599.0 44
  110.0 4898.0 60
  123.0 4507.0 55
  136.0 2598.0 32
  137.0 6724.0 82
  138.0 14785.0 181
  195.0 3301.0 40
//