ACCESSION: PR100864
RECORD_TITLE: Kynurenic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2011.05.06 (Created 2010.06.21)
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$NAME: Kynurenic acid
CH$NAME: Kynurenate
CH$NAME: Kynurensaeure
CH$NAME: Quinurenic acid
CH$NAME: 4-Hydroxyquinaldinic acid
CH$NAME: 4-Hydroxyquinaldic acid
CH$NAME: 4-Hydroxyquinoline-2-carboxylic acid
CH$COMPOUND_CLASS: Carboxylic acids
CH$FORMULA: C10H7NO3
CH$EXACT_MASS: 189.04259
CH$SMILES: OC(=O)c(c1)nc(c2)c(ccc2)c(O)1
CH$IUPAC: InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
CH$LINK: CAS 492-27-3
CH$LINK: CHEMSPIDER 3712
CH$LINK: KEGG C01717
CH$LINK: PUBCHEM CID:3845
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$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)
MS$FOCUSED_ION: PRECURSOR_M/Z 188.03479
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  144.0444 2158 999
  188.0348 188.1 87
