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MassBank Record: KO003270

Kynurenine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO003270
RECORD_TITLE: Kynurenine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID K004

CH$NAME: Kynurenine
CH$NAME: 3-Anthraniloyl-L-alanine
CH$NAME: L-Kynurenine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H12N2O3
CH$EXACT_MASS: 208.08479
CH$SMILES: OC(=O)[C@@H](N)CC(=O)c(c1)c(N)ccc1
CH$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$LINK: CAS 343-65-7
CH$LINK: CHEBI 16946
CH$LINK: KEGG C00328
CH$LINK: NIKKAJI J5.688J
CH$LINK: PUBCHEM SID:3622
CH$LINK: INCHIKEY YGPSJZOEDVAXAB-QMMMGPOBSA-N

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 209
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00r7-7900000000-4f3a2d7ad57bfa7eeb24
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  43.000 49505.0 44
  58.200 34653.5 31
  64.700 54455.5 48
  68.800 94059.5 83
  71.000 118812.0 105
  72.000 282178.5 250
  73.500 54455.5 48
  73.900 430693.5 381
  77.000 153465.5 136
  83.900 69307.0 61
  84.400 118812.0 105
  91.200 584159.0 517
  91.900 272277.5 241
  94.200 722773.0 640
  96.900 19802.0 18
  99.200 232673.5 206
  100.100 74257.5 66
  103.800 158416.0 140
  105.000 24752.5 22
  105.300 9901.0 9
  112.100 217822.0 193
  114.800 54455.5 48
  116.600 19802.0 18
  117.100 198020.0 175
  118.200 1128714.0 999
  120.100 727723.5 644
  128.200 163366.5 145
  131.700 247525.0 219
  136.400 34653.5 31
  137.900 14851.5 13
  146.100 846535.5 749
//

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