ACCESSION: MSBNK-Keio_Univ-KO003268
RECORD_TITLE: Kynurenine; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-0007-3900000000-a66f45aff81960af7575
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  68.900 163366.5 59
  72.200 227723.0 83
  73.900 331683.5 121
  75.100 59406.0 22
  80.800 19802.0 7
  84.800 39604.0 14
  88.100 118812.0 43
  88.300 49505.0 18
  90.900 24752.5 9
  92.300 19802.0 7
  94.100 2747527.5 999
  99.000 663367.0 241
  100.000 945545.5 344
  102.200 69307.0 25
  105.000 49505.0 18
  108.800 34653.5 13
  112.000 94059.5 34
  113.100 44554.5 16
  114.400 168317.0 61
  116.400 39604.0 14
  118.000 128713.0 47
  118.300 148515.0 54
  120.100 777228.5 283
  120.800 49505.0 18
  122.500 24752.5 9
  123.200 163366.5 59
  128.900 193069.5 70
  131.300 34653.5 13
  132.400 39604.0 14
  133.200 9901.0 4
  135.900 1490100.5 542
  137.800 19802.0 7
  145.000 69307.0 25
  146.200 1935645.5 704
  150.200 871288.0 317
  157.100 44554.5 16
  163.200 242574.5 88
  164.100 306931.0 112
  174.300 925743.5 337
  177.200 39604.0 14
  188.300 64356.5 23
  192.500 1787130.5 650
  209.200 247525.0 90
//