ACCESSION: MSBNK-RIKEN-PR100694
RECORD_TITLE: Urocanic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
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: Natural Product; Imidazolyl; Carboxylic acids
CH$FORMULA: C₆H₆N₂O₂
CH$EXACT_MASS: 138.04293
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)/b2-1+
CH$LINK: CAS 104-98-3
CH$LINK: CHEMSPIDER 643824
CH$LINK: KEGG C00785
CH$LINK: PUBCHEM CID:736715
CH$LINK: INCHIKEY LOIYMIARKYCTBW-OWOJBTEDSA-N
CH$LINK: COMPTOX DTXSID5041148

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.28
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE 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 A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 137.03513
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

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
//