MassBank Record: KO003271

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Kynurenine; LC-ESI-QQ; MS2; CE:50 V; [M+H]+

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

ACCESSION: KO003271
RECORD_TITLE: Kynurenine; LC-ESI-QQ; MS2; CE:50 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: 208.0847899999999981446308083832263946533203125
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$LINK: INCHIKEY YGPSJZOEDVAXAB-QMMMGPOBSA-N
CH$LINK: KEGG C00328
CH$LINK: NIKKAJI J5.688J
CH$LINK: PUBCHEM SID:3622

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 50 V

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

PK$SPLASH: splash10-0006-9400000000-d5d45364462a730de436
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  69.100 49505.0 67
  71.000 34653.5 47
  72.000 74257.5 100
  72.400 94059.5 127
  74.100 183168.5 246
  77.100 331683.5 446
  83.300 19802.0 27
  84.200 74257.5 100
  91.300 742575.0 999
  91.900 227723.0 306
  94.100 257426.0 346
  99.000 54455.5 73
  101.000 44554.5 60
  104.100 54455.5 73
  112.500 39604.0 53
  116.900 168317.0 226
  118.000 193069.5 260
  120.200 207921.0 280
  127.900 79208.0 107
  132.000 99010.0 133
  146.100 158416.0 213
//