ACCESSION: MSBNK-RIKEN_ReSpect-PS103105
RECORD_TITLE: 3-Methylxanthine, 2,6-Dihydroxy-3-methylpurine, 3-MX, 3,7-dihydro-3-methyl-1H-purine-2,6-dione; 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, M2509.
COMMENT: PRIMe compound in-house ID N0089
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$NAME: 3-Methylxanthine
CH$NAME: 2,6-Dihydroxy-3-methylpurine
CH$NAME: 3-MX
CH$NAME: 3,7-dihydro-3-methyl-1H-purine-2,6-dione
CH$COMPOUND_CLASS: CLASS1 Alkaloid CLASS2 Xanthine CLASS3 Xanthine
CH$FORMULA: C₆H₆N₄O₂
CH$EXACT_MASS: 166.14
CH$SMILES: CN1C2=C(C(=O)NC1=O)NC=N2
CH$IUPAC: InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
CH$LINK: CAS 1076-22-8
CH$LINK: KEGG C16357
CH$LINK: PUBCHEM CID:70639
CH$LINK: INCHIKEY GMSNIKWWOQHZGF-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 50

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 167.17

PK$SPLASH: splash10-0006-9000000000-faa5c6866c89b066114b
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  27.0 2584.0 44
  41.0 30935.0 524
  42.0 59022.0 999
  68.0 3157.0 53
  69.0 4987.0 84
  95.0 2406.0 41
  160.0 2114.0 36
  166.0 2767.0 47
//