ACCESSION: MSBNK-RIKEN_ReSpect-PS047307
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 137.1

PK$SPLASH: splash10-000i-0900000000-4b2ddfe8977dab0aee89
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
93.0 8286.0 77
137.0 107411.0 999
//