ACCESSION: MSBNK-Fiocruz-FIO00652
RECORD_TITLE: Kynurenic acid; LC-ESI-QTOF; MS2; [M-H]-; CE: 50eV
DATE: 2016.01.19 (Created 2014.10.02)
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
LICENSE: CC BY-NC
COPYRIGHT: (c) Research Center Rene Rachou (FIOCRUZ, Brazil)
COMMENT: [Raw Data] CBA11_Kynurenic-acid_neg_50eV_1-3_01_728.txt

CH$NAME: Kynurenic acid
CH$COMPOUND_CLASS: Natural Product; Amino acid metabolites
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: CHEBI 18344
CH$LINK: CHEMSPIDER 3712
CH$LINK: KEGG C01717
CH$LINK: KNAPSACK C00026453
CH$LINK: NIKKAJI J6.059C
CH$LINK: PUBCHEM 4854
CH$LINK: INCHIKEY HCZHHEIFKROPDY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8075417

AC$INSTRUMENT: maXis (Bruker Daltonics)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: NEBULIZER 2.0 bar
AC$CHROMATOGRAPHY: COLUMN_NAME Shimadzu Shim-Pack C18 2.2um
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 5-100%B in 12min
AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: FIND_PEAK local
MS$DATA_PROCESSING: WHOLE Mass++ 2.7.2

PK$SPLASH: splash10-0006-0900000000-d4c11672b9479b2cd4b6
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  102.035500 139.000000 118
  115.043800 117.000000 99
  116.050600 327.000000 277
  144.045600 1181.000000 999
  145.048900 147.000000 124
//