ACCESSION: MSBNK-RIKEN_ReSpect-PT203170
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: 2008.07.28
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 NEGATIVE
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 155.00931

PK$SPLASH: splash10-03di-0900000000-1b7abf52e4a01cb85541
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
111.0192 408.6 999
155.0093 18.42 45
//