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MassBank Record: PS031708

Uracil-6-carboxylic acid, Orotyl, 6-Carboxyuracil, Vitamin B13, Orotate, 2,6-Dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxylic Acid, 2,6-Dihydroxypyrimidine-4-carboxylic acid, Orotonin, 6-Carboxy-2,4-dihydroxypyrimidine, Orotic acid ,Anhydrous; LC-ESI-QQ; MS2

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

ACCESSION: PS031708
RECORD_TITLE: Uracil-6-carboxylic acid, Orotyl, 6-Carboxyuracil, Vitamin B13, Orotate, 2,6-Dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxylic Acid, 2,6-Dihydroxypyrimidine-4-carboxylic acid, Orotonin, 6-Carboxy-2,4-dihydroxypyrimidine, Orotic acid ,Anhydrous; 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, O2750.
COMMENT: PRIMe compound in-house ID 317
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$NAME: Uracil-6-carboxylic acid
CH$NAME: Orotyl
CH$NAME: 6-Carboxyuracil
CH$NAME: Vitamin B13
CH$NAME: Orotate
CH$NAME: 2,6-Dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxylic Acid
CH$NAME: 2,6-Dihydroxypyrimidine-4-carboxylic acid
CH$NAME: Orotonin
CH$NAME: 6-Carboxy-2,4-dihydroxypyrimidine
CH$NAME: Orotic acid ,Anhydrous
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Vitamin
CH$FORMULA: C5H4N2O4
CH$EXACT_MASS: 156.097
CH$SMILES: C1=C(NC(=O)NC1=O)C(=O)O
CH$IUPAC: InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)
CH$LINK: CAS 65-86-1
CH$LINK: KEGG C00295
CH$LINK: PUBCHEM CID:967
CH$LINK: INCHIKEY PXQPEWDEAKTCGB-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 20

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 155.08

PK$SPLASH: splash10-03di-0900000000-ab74ed79b9f557fb7a3d
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  110.0 30559.0 327
  111.0 93291.0 999
  155.0 3001.0 32
//

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