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MassBank Record: PS063007

L-Dihydroorotate, L-Hydroorotic acid, (S)-4,5-Dihydroorotic Acid, 2,6-Dioxohexahydro-4-pyrimidinecarboxylic acid, Dihydro-L-orotic Acid ; LC-ESI-QQ; MS2

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

ACCESSION: PS063007
RECORD_TITLE: L-Dihydroorotate, L-Hydroorotic acid, (S)-4,5-Dihydroorotic Acid, 2,6-Dioxohexahydro-4-pyrimidinecarboxylic acid, Dihydro-L-orotic Acid ; 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/MP Bio, 592-21411/102507.
COMMENT: PRIMe compound in-house ID S0013
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$NAME: L-Dihydroorotate
CH$NAME: L-Hydroorotic acid
CH$NAME: (S)-4,5-Dihydroorotic Acid
CH$NAME: 2,6-Dioxohexahydro-4-pyrimidinecarboxylic acid
CH$NAME: Dihydro-L-orotic Acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Vitamin
CH$FORMULA: C5H6N2O4
CH$EXACT_MASS: 158.113
CH$SMILES: C1C(NC(=O)NC1=O)C(=O)O
CH$IUPAC: InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)
CH$LINK: CAS 5988-19-2
CH$LINK: KEGG C00337
CH$LINK: PUBCHEM CID:439216
CH$LINK: INCHIKEY UFIVEPVSAGBUSI-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 157.1

PK$SPLASH: splash10-0a4i-0900000000-74efdefe2e5c97d80bbf
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  112.0 4573.0 47
  113.0 38813.0 395
  156.0 18363.0 187
  157.0 98194.0 999
//

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