ACCESSION: MSBNK-RIKEN-PR100394
RECORD_TITLE: 5,6-Dihydrouracil; 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$NAME: 5,6-Dihydrouracil
CH$NAME: Hydrouracil
CH$NAME: 5,6-Dihydro-2,4-dihydroxypyrimidine
CH$NAME: 2,4-Dioxotetrahydropyrimidine
CH$COMPOUND_CLASS: Pyrimidines
CH$FORMULA: C₄H₆N₂O₂
CH$EXACT_MASS: 114.04293
CH$SMILES: O=C(C1)NC(=O)NC1
CH$IUPAC: InChI=1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8)
CH$LINK: CAS 504-07-4
CH$LINK: CHEMSPIDER 629
CH$LINK: KAPPAVIEW KPC00469
CH$LINK: KEGG C00429
CH$LINK: PUBCHEM CID:649
CH$LINK: INCHIKEY OIVLITBTBDPEFK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID7060122

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$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
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$FOCUSED_ION: PRECURSOR_M/Z 115.05073
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-5900000000-53ea361c86b4f9fa284b
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  55.0205 2.177 48
  70.0293 4.909 109
  72.0452 5.301 118
  73.0482 1.485 33
  73.9313 2.823 63
  87.0480 2.24 50
  98.0239 4.715 105
  99.5091 2.866 64
  115.0507 45.06 999
//