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MassBank Record: MSBNK-RIKEN_ReSpect-PS099302

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

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS099302
RECORD_TITLE: 5,6-Dihydrouracil, Hydrouracil, 5,6-Dihydro-2,4-dihydroxypyrimidine, 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 Alfa Aesar, 504-07-4.
COMMENT: PRIMe compound in-house ID N0051
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$NAME: 5,6-Dihydrouracil
CH$NAME: Hydrouracil
CH$NAME: 5,6-Dihydro-2,4-dihydroxypyrimidine
CH$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 115.11

PK$SPLASH: splash10-0006-9000000000-c54008a7f2ab2cf7c3f9
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  29.0 1962.0 44
  30.0 6610.0 149
  32.0 2843.0 64
  33.0 7572.0 171
  41.0 17081.0 386
  42.0 44198.0 999
  55.0 3343.0 76
  70.0 1510.0 34
  72.0 4823.0 109
  73.0 4442.0 100
  74.0 3676.0 83
  114.0 2045.0 46
  115.0 6026.0 136
//

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