MassBank MassBank Search Contents Download

MassBank Record: MSBNK-RIKEN_ReSpect-PT104730

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: MSBNK-RIKEN_ReSpect-PT104730
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: 2008.07.25
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 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 139.05073

PK$SPLASH: splash10-00du-5900000000-29dc15087c785a19c0ee
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  66.0357 286.7 111
  93.0463 1794.0 692
  95.0623 665.7 257
  121.041 2590.0 999
  139.0507 2267.0 874
//

Imprint Feedback
system version 2.2
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
Responsible: Dr. Tobias Schulze
de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo