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MassBank Record: MSBNK-RIKEN_ReSpect-PS006102

2,4-Dihydroxypyrimidine, Uracil, 2,4-Pyrimidinediol, 2,4(1H,3H)-Pyrimidinedione; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS006102
RECORD_TITLE: 2,4-Dihydroxypyrimidine, Uracil, 2,4-Pyrimidinediol, 2,4(1H,3H)-Pyrimidinedione; 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 WAKO, 212-00062.
COMMENT: PRIMe compound in-house ID 61
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$NAME: 2,4-Dihydroxypyrimidine
CH$NAME: Uracil
CH$NAME: 2,4-Pyrimidinediol
CH$NAME: 2,4(1H,3H)-Pyrimidinedione
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Uracil
CH$FORMULA: C4H4N2O2
CH$EXACT_MASS: 112.088
CH$SMILES: C1=CNC(=O)NC1=O
CH$IUPAC: InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)
CH$LINK: CAS 66-22-8
CH$LINK: KEGG C00106
CH$LINK: PUBCHEM CID:1174
CH$LINK: INCHIKEY ISAKRJDGNUQOIC-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4021424

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 113.06

PK$SPLASH: splash10-03di-6900000000-cb61fa5fde57a0693b89
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  69.0 4907.0 75
  70.0 35891.0 547
  95.0 6624.0 101
  96.0 15116.0 230
  110.0 2901.0 44
  111.0 3269.0 50
  112.0 13204.0 201
  113.0 65577.0 999
  114.0 2585.0 39
//

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