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MassBank Record: PT204730

3-(1H-Imidazol-4-yl)-2-propenoic acid, 3-(4-Imidazolyl)acrylic acid, 4-Imidazoleacrylic acid, urocanic acid, (E)-3-(3H-imidazol-4-yl)prop-2-enoic acid, Urocanate, Urocaninic acid, 3-Imidazol-4-ylacrylic acid; LC-ESI-QTOF; MS2

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

ACCESSION: PT204730
RECORD_TITLE: 3-(1H-Imidazol-4-yl)-2-propenoic acid, 3-(4-Imidazolyl)acrylic acid, 4-Imidazoleacrylic acid, urocanic acid, (E)-3-(3H-imidazol-4-yl)prop-2-enoic acid, Urocanate, Urocaninic acid, 3-Imidazol-4-ylacrylic acid; 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$NAME: 3-(1H-Imidazol-4-yl)-2-propenoic acid
CH$NAME: 3-(4-Imidazolyl)acrylic acid
CH$NAME: 4-Imidazoleacrylic acid
CH$NAME: urocanic acid
CH$NAME: (E)-3-(3H-imidazol-4-yl)prop-2-enoic acid
CH$NAME: Urocanate
CH$NAME: Urocaninic acid
CH$NAME: 3-Imidazol-4-ylacrylic acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Urocanic acid
CH$FORMULA: C6H6N2O2
CH$EXACT_MASS: 138.126
CH$SMILES: C1=C(NC=N1)C=CC(=O)O
CH$IUPAC: InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)
CH$LINK: CAS 104-98-3
CH$LINK: INCHIKEY LOIYMIARKYCTBW-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 137.03513

PK$SPLASH: splash10-0006-9200000000-1cc9b0a66b83ca383ebd
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  93.0457 224.6 999
  137.0351 50.33 224
//

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