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MassBank Record: MSBNK-RIKEN_ReSpect-PS025203

6-Oxopurine, Sarcine, HX, Sarkine, Hypoxanthine enol, 6-Hydroxypurine, Sarkin, Hypoxanthine; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS025203
RECORD_TITLE: 6-Oxopurine, Sarcine, HX, Sarkine, Hypoxanthine enol, 6-Hydroxypurine, Sarkin, Hypoxanthine; 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, H9377.
COMMENT: PRIMe compound in-house ID 252
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$NAME: 6-Oxopurine
CH$NAME: Sarcine
CH$NAME: HX
CH$NAME: Sarkine
CH$NAME: Hypoxanthine enol
CH$NAME: 6-Hydroxypurine
CH$NAME: Sarkin
CH$NAME: Hypoxanthine
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Hypoxanthine
CH$FORMULA: C5H4N4O
CH$EXACT_MASS: 136.114
CH$SMILES: C1=NC2=C(N1)C(=O)N=CN2
CH$IUPAC: InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)
CH$LINK: CAS 68-94-0
CH$LINK: KEGG C00262
CH$LINK: PUBCHEM CID:790
CH$LINK: INCHIKEY FDGQSTZJBFJUBT-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 137.11

PK$SPLASH: splash10-000i-2900000000-840bdfa04f3cfb1cb4d7
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  28.0 4792.0 62
  54.0 5503.0 71
  55.0 17391.0 225
  82.0 10330.0 134
  92.0 2605.0 34
  93.0 5379.0 70
  94.0 13198.0 171
  109.0 10702.0 138
  110.0 38412.0 496
  118.0 7221.0 93
  119.0 26316.0 340
  120.0 2662.0 34
  133.0 3099.0 40
  134.0 4812.0 62
  135.0 17831.0 230
  136.0 49494.0 640
  137.0 77298.0 999
  138.0 4234.0 55
//

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