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MassBank Record: PS021102

Hydrouracil, 5,6-Dihydro-2,4-dihydroxypyrimidine, Dihydrouracil, 2,4-Dioxotetrahydropyrimidine; LC-ESI-QQ; MS2

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

ACCESSION: PS021102
RECORD_TITLE: Hydrouracil, 5,6-Dihydro-2,4-dihydroxypyrimidine, Dihydrouracil, 2,4-Dioxotetrahydropyrimidine; 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, D7628.
COMMENT: PRIMe compound in-house ID 211
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$NAME: Hydrouracil
CH$NAME: 5,6-Dihydro-2,4-dihydroxypyrimidine
CH$NAME: Dihydrouracil
CH$NAME: 2,4-Dioxotetrahydropyrimidine
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Uracil
CH$FORMULA: C4H6N2O2
CH$EXACT_MASS: 114.104
CH$SMILES: C1CNC(=O)NC1=O
CH$IUPAC: InChI=1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8)
CH$LINK: CAS 504-07-4
CH$LINK: KEGG C00429
CH$LINK: PUBCHEM CID:649
CH$LINK: INCHIKEY OIVLITBTBDPEFK-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 115.1

PK$SPLASH: splash10-000x-9000000000-eb4394511280a150d35d
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  29.0 2036.0 42
  30.0 5826.0 119
  32.0 5269.0 108
  33.0 33496.0 685
  41.0 27012.0 552
  42.0 48872.0 999
  73.0 5031.0 103
  74.0 2663.0 54
  115.0 2592.0 53
//

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