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MassBank Record: KO003267

Kynurenine; LC-ESI-QQ; MS2; CE:10 V; [M+H]+

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

ACCESSION: KO003267
RECORD_TITLE: Kynurenine; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-0a4i-0790000000-3fa45266412288bf1c62
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  49.400 14851.5 1
  68.900 168317.0 12
  72.500 24752.5 2
  86.800 29703.0 2
  93.800 613862.0 44
  98.300 14851.5 1
  100.000 59406.0 4
  100.900 29703.0 2
  102.200 44554.5 3
  104.800 49505.0 4
  114.500 74257.5 5
  116.400 34653.5 2
  119.400 19802.0 1
  120.000 49505.0 4
  123.400 2752478.0 197
  129.200 44554.5 3
  131.200 19802.0 1
  135.800 128713.0 9
  137.200 19802.0 1
  137.800 69307.0 5
  140.800 29703.0 2
  145.200 178218.0 13
  146.100 173267.5 12
  149.000 39604.0 3
  150.300 49505.0 4
  156.800 19802.0 1
  159.200 128713.0 9
  163.300 386139.0 28
  163.900 29703.0 2
  173.400 69307.0 5
  177.100 287129.0 21
  191.300 257426.0 18
  192.400 6301986.5 452
  209.100 13930707.0 999
  245.400 44554.5 3
//

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