ACCESSION: MSBNK-Antwerp_Univ-METOX_P100405_FB57
RECORD_TITLE: Kynurenate; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+
DATE: 2021.12.07
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1004

CH$NAME: Kynurenate
CH$NAME: Kynurenic acid
CH$NAME: 4-oxo-1H-quinoline-2-carboxylic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₀H₇NO₃
CH$EXACT_MASS: 189.0426
CH$SMILES: OC(=O)C1=CC(=O)C2=CC=CC=C2N1
CH$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: CHEBI 18344
CH$LINK: KEGG C01717
CH$LINK: PUBCHEM CID:3845
CH$LINK: INCHIKEY HCZHHEIFKROPDY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3712
CH$LINK: COMPTOX DTXSID8075417

AC$INSTRUMENT: Agilent 6530 QTOF
AC$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: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-993
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.254 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 121.0508
MS$FOCUSED_ION: PRECURSOR_M/Z 190.0499
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 74095
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0

PK$SPLASH: splash10-00kr-9400000000-5453887194c0ed0e1b42
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0222 C5H3+ 1 63.0229 -10.92
  65.0375 C5H5+ 1 65.0386 -16.66
  68.0134 C3H2NO+ 1 68.0131 4.6
  89.0366 C7H5+ 1 89.0386 -22
  100.0157 C4H4O3+ 2 100.0155 1.88
  116.0454 C5H8O3+ 1 116.0468 -11.96
  118.9976 C6HNO2+ 1 119.0002 -21.58
  142.0683 C10H8N+ 1 142.0651 22.59
  173.0089 C9H3NO3+ 1 173.0107 -10.72
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  63.0222 653.5 148
  65.0375 362.9 82
  68.0134 75 17
  89.0366 4399.5 999
  100.0157 178.2 40
  116.0454 2412.6 547
  118.9976 38.1 8
  142.0683 19.9 4
  173.0089 33.3 7
//