ACCESSION: MSBNK-RIKEN-PR100186
RECORD_TITLE: Orotic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Orotic acid
CH$NAME: Vitamin B13
CH$NAME: Orotate
CH$NAME: 2,6-Dihydroxypyrimidine-4-carboxylic acid
CH$NAME: 6-Carboxy-2,4-dihydroxypyrimidine
CH$NAME: 6-Carboxyuracil
CH$NAME: Uracil-6-carboxylic acid
CH$NAME: 2,6-Dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxylic Acid
CH$NAME: Orotonin
CH$NAME: Orotyl
CH$COMPOUND_CLASS: Carboxylic acids
CH$FORMULA: C₅H₄N₂O₄
CH$EXACT_MASS: 156.01711
CH$SMILES: O=C(N1)C=C(NC(=O)1)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$LINK: CHEMSPIDER 942
CH$LINK: KAPPAVIEW KPC00848
CH$LINK: KEGG C00295
CH$LINK: KNAPSACK C00019689
CH$LINK: PUBCHEM CID:967
CH$LINK: INCHIKEY PXQPEWDEAKTCGB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0025814

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.25
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 157.02491
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-02ti-4900000000-6fd6312d81f94faaaf11
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  68.0141 37.09 875
  74.9392 22.52 531
  99.5109 9.011 213
  111.0193 42.35 999
  115.9648 38.31 904
  139.0143 37.89 894
  157.0249 33.22 784
//