ACCESSION: PR100271
RECORD_TITLE: Urocanic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2011.05.06 (Created 2009.09.10)
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$NAME: Urocanic acid
CH$NAME: Urocanate
CH$NAME: Urocaninic acid
CH$NAME: 4-Imidazoleacrylic acid
CH$NAME: 3-(4-Imidazolyl)acrylic acid
CH$NAME: 3-Imidazol-4-ylacrylic acid
CH$NAME: 3-(1H-Imidazol-4-yl)-2-propenoic acid
CH$COMPOUND_CLASS: ImidazolylCarboxylic acids
CH$FORMULA: C6H6N2O2
CH$EXACT_MASS: 138.04293
CH$SMILES: OC(=O)C=Cc(c1)ncn1
CH$IUPAC: InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+
CH$LINK: CAS 104-98-3
CH$LINK: CHEMSPIDER 643824
CH$LINK: KEGG C00785
CH$LINK: PUBCHEM CID:736715
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_METHOD 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 CH3CN(0.1%HCOOH) / H2O(0.1%HCOOH)
MS$FOCUSED_ION: PRECURSOR_M/Z 139.05073
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  66.0357 286.7 111
  93.0463 1794 692
  95.0623 665.7 257
  121.0410 2590 999
  139.0507 2267 874
