ACCESSION: MSBNK-Fiocruz-FIO00647
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_pos_50eV_1-3_01_675.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 POSITIVE
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$SPLASH: splash10-014i-1900000000-16ee11b3b9d30dd9e68c
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  89.037900 5802.000000 311
  90.039400 359.000000 19
  116.049200 18636.000000 999
  117.052400 1543.000000 83
  126.033800 620.000000 33
  129.044400 845.000000 45
  134.059600 312.000000 17
  144.044000 2841.000000 152
  145.047500 359.000000 19
  154.039900 1052.000000 56
  162.054900 2457.000000 132
  163.058100 238.000000 13
//