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MassBank Record: MSBNK-RIKEN_ReSpect-PT110200

Kynurenate, Kynurenic acid, 4-Hydroxyquinaldic acid, 4-oxo-1H-quinoline-2-carboxylic acid, 4-Hydroxyquinoline-2-carboxylic acid, Kynurensaeure, 4-Hydroxyquinaldinic acid, Quinurenic acid; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PT110200
RECORD_TITLE: Kynurenate, Kynurenic acid, 4-Hydroxyquinaldic acid, 4-oxo-1H-quinoline-2-carboxylic acid, 4-Hydroxyquinoline-2-carboxylic acid, Kynurensaeure, 4-Hydroxyquinaldinic acid, Quinurenic acid; LC-ESI-QTOF; MS2
DATE: 2008.07.28
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$NAME: Kynurenate
CH$NAME: Kynurenic acid
CH$NAME: 4-Hydroxyquinaldic acid
CH$NAME: 4-oxo-1H-quinoline-2-carboxylic acid
CH$NAME: 4-Hydroxyquinoline-2-carboxylic acid
CH$NAME: Kynurensaeure
CH$NAME: 4-Hydroxyquinaldinic acid
CH$NAME: Quinurenic acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Kynurenic acid
CH$FORMULA: C10H7NO3
CH$EXACT_MASS: 189.17
CH$SMILES: C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O
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: INCHIKEY HCZHHEIFKROPDY-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 190.05039

PK$SPLASH: splash10-0006-1900000000-06f7059894cc245cb344
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  89.0411 1037.0 274
  116.0521 1308.0 346
  144.0459 3779.0 999
  145.052 37.82 10
  162.058 1406.0 372
  172.0422 794.2 210
  190.0504 1206.0 319
//

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