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MassBank Record: MSBNK-RIKEN_ReSpect-PS103103

3-Methylxanthine, 2,6-Dihydroxy-3-methylpurine, 3-MX, 3,7-dihydro-3-methyl-1H-purine-2,6-dione; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS103103
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 30

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

PK$SPLASH: splash10-00xr-3900000000-63dc6639f893606a7c8c
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  41.0 4242.0 87
  42.0 18163.0 374
  55.0 2178.0 45
  68.0 2365.0 49
  69.0 6907.0 142
  95.0 3974.0 82
  96.0 10190.0 210
  99.0 3373.0 69
  122.0 3953.0 81
  123.0 13942.0 287
  124.0 48537.0 999
  125.0 1884.0 39
  149.0 4114.0 85
  165.0 4369.0 90
  166.0 15332.0 316
  167.0 32255.0 664
//

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