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MassBank Record: PS025202

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: PS025202
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 20

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 137.11

PK$SPLASH: splash10-000i-0900000000-92792ac7233cd0777a78
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  110.0 26263.0 40
  119.0 35049.0 53
  135.0 31943.0 48
  136.0 84458.0 128
  137.0 660637.0 999
//

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