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MassBank Record: MSBNK-RIKEN_ReSpect-PS047304

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

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS047304
RECORD_TITLE: 3-(1H-Imidazol-4-yl)-2-propenoic acid, 3-(4-Imidazolyl)acrylic acid, 4-Imidazoleacrylic acid, urocanic acid, Urocanate, Urocaninic acid, 3-Imidazol-4-ylacrylic acid; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound Aldrich, 859796.
COMMENT: PRIMe compound in-house ID H0070
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

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$NAME: Urocanate
CH$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: KEGG C00785
CH$LINK: PUBCHEM CID:736715
CH$LINK: INCHIKEY LOIYMIARKYCTBW-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 139.11

PK$SPLASH: splash10-000f-9100000000-1295ffc88da02162c2c2
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  38.0 3601.0 80
  39.0 27745.0 618
  65.0 3293.0 73
  66.0 16240.0 362
  68.0 4734.0 105
  92.0 7549.0 168
  93.0 44849.0 999
  94.0 2635.0 59
  95.0 1446.0 32
  120.0 1444.0 32
  121.0 8301.0 185
  139.0 5371.0 120
//

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