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MassBank Record: KO009016

Kynurenine; LC-ESI-IT; MS2; m/z: 209; [M+H]+

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

ACCESSION: KO009016
RECORD_TITLE: Kynurenine; LC-ESI-IT; MS2; m/z: 209; [M+H]+
DATE: 2011.05.10 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, 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$LINK: PUBCHEM 3622
CH$LINK: INCHIKEY YGPSJZOEDVAXAB-QMMMGPOBSA-N

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.65

MS$FOCUSED_ION: PRECURSOR_M/Z 209
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0006-0900000000-35275991e526ffdfcaf6
PK$ANNOTATION: m/z struct. num formula mass
  192.0 1 1 C10H10NO3 192.06607
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  70.1 224.35 1
  77.2 53.00 1
  88.2 586.20 1
  94.1 39997.20 34
  95.1 168.24 1
  96.1 70.28 1
  98.2 34.36 1
  99.1 1799.13 2
  103.9 68.77 1
  108.6 183.09 1
  114.2 519.58 1
  116.0 95.33 1
  117.1 146.40 1
  118.0 239.43 1
  120.1 3585.60 3
  122.0 30.82 1
  123.1 372.88 1
  134.1 203.30 1
  136.1 16101.04 14
  137.2 287.22 1
  143.0 116.03 1
  146.0 21871.15 18
  147.1 229.09 1
  150.0 16188.26 14
  150.9 199.79 1
  151.7 179.71 1
  153.0 72.37 1
  160.0 220.59 1
  161.9 80.73 1
  163.1 32022.90 27
  164.0 12253.70 10
  166.1 1710.36 1
  167.1 92.74 1
  173.1 298.60 1
  174.0 10354.81 9
  177.0 960.90 1
  180.0 83.54 1
  181.2 148.89 1
  187.1 572.44 1
  189.1 151.59 1
  190.0 1510.07 1
  191.1 4878.62 4
  192.0 1189705.66 999
  193.0 4976.70 4
  194.3 187.00 1
  195.5 132.04 1
  196.5 28.47 1
  209.1 4051.57 3
  209.9 823.99 1
  228.7 60.92 1
//

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