ACCESSION: MSBNK-RIKEN_ReSpect-PT103170
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-dioxo-3H-pyrimidine-4-carboxylic acid, 2,6-Dihydroxypyrimidine-4-carboxylic acid, Orotonin, 6-Carboxy-2,4-dihydroxypyrimidine, Orotic acid ,Anhydrous; LC-ESI-QTOF; MS2
DATE: 2008.07.25
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

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$NAME: 2,6-dioxo-3H-pyrimidine-4-carboxylic acid
CH$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: INCHIKEY PXQPEWDEAKTCGB-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

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

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
//