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MassBank Record: MSBNK-RIKEN_ReSpect-PT100610

Uracil, 2,4-Pyrimidinediol, 2,4-Dihydroxypyrimidine, 2,4(1H,3H)-Pyrimidinedione, 1H-pyrimidine-2,4-dione; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PT100610
RECORD_TITLE: Uracil, 2,4-Pyrimidinediol, 2,4-Dihydroxypyrimidine, 2,4(1H,3H)-Pyrimidinedione, 1H-pyrimidine-2,4-dione; LC-ESI-QTOF; MS2
DATE: 2008.07.24
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$NAME: Uracil
CH$NAME: 2,4-Pyrimidinediol
CH$NAME: 2,4-Dihydroxypyrimidine
CH$NAME: 2,4(1H,3H)-Pyrimidinedione
CH$NAME: 1H-pyrimidine-2,4-dione
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Uracil
CH$FORMULA: C4H4N2O2
CH$EXACT_MASS: 112.088
CH$SMILES: C1=CNC(=O)NC1=O
CH$IUPAC: InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)
CH$LINK: CAS 66-22-8
CH$LINK: INCHIKEY ISAKRJDGNUQOIC-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 113.03508

PK$SPLASH: splash10-03di-0900000000-ff54f3083ce4ccccfd95
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  92.5026 9.015 78
  112.5167 9.848 86
  113.0339 115.0 999
//

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