ACCESSION: MSBNK-Fiocruz-FIO00638
RECORD_TITLE: Kynurenine; LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV
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] CBA10_Kynurenine_pos_10eV_1-2_01_666.txt

CH$NAME: Kynurenine
CH$COMPOUND_CLASS: Natural Product; Amino acid metabolites
CH$FORMULA: C₁₀H₁₂N₂O₃
CH$EXACT_MASS: 208.08479
CH$SMILES: OC(=O)C(N)CC(=O)c(c1)c(N)ccc1
CH$IUPAC: InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1
CH$LINK: CAS 2922-83-0
CH$LINK: CHEBI 16946
CH$LINK: CHEMSPIDER 823
CH$LINK: KEGG C00328
CH$LINK: NIKKAJI J208.656E
CH$LINK: PUBCHEM 3622
CH$LINK: INCHIKEY YGPSJZOEDVAXAB-QMMMGPOBSA-N

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 10 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$SPLASH: splash10-0006-0920000000-607dee4a3efb718339b6
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  94.064800 1616.000000 74
  115.036700 221.000000 10
  120.044000 369.000000 17
  136.075400 4009.000000 182
  137.079200 282.000000 13
  146.059900 1414.000000 64
  150.055000 1103.000000 50
  163.086500 2719.000000 124
  164.071100 470.000000 21
  174.054500 1066.000000 49
  192.065100 21948.000000 999
  193.068500 2328.000000 106
  194.069900 263.000000 12
  209.091700 10088.000000 459
  210.094600 898.000000 41
//