ACCESSION: MSBNK-Antwerp_Univ-METOX_P100402_F638
RECORD_TITLE: Kynurenate; LC-ESI-QTOF; MS2; CE: 10eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-999
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.253 min
AC$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 160804
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$SPLASH: splash10-0006-0900000000-b7074fd5bd6f4a101ddf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  89.0384 C7H5+ 1 89.0386 -1.69
  108.0219 C6H4O2+ 1 108.0206 11.88
  109.0065 C9H+ 1 109.0073 -6.77
  116.0482 C8H6N+ 2 116.0495 -10.7
  144.0432 C9H6NO+ 1 144.0444 -8.55
  172.0372 C10H6NO2+ 1 172.0393 -12.52
  173.0481 C10H7NO2+ 1 173.0471 5.41
  190.0494 C10H8NO3+ 1 190.0499 -2.39
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  89.0384 598 41
  108.0219 21.2 1
  109.0065 133.4 9
  116.0482 930.6 65
  144.0432 14258.7 999
  172.0372 2624.2 183
  173.0481 80 5
  190.0494 2819.2 197
//