ACCESSION: MSBNK-Keio_Univ-KO003120
RECORD_TITLE: 3-Hydroxy-DL-kynurenine; LC-ESI-QQ; MS2; CE:30 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 H050

CH$NAME: 3-Hydroxykynurenine
CH$NAME: 3-Hydroxy-DL-kynurenine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₂N₂O₄
CH$EXACT_MASS: 224.07971
CH$SMILES: OC(=O)C(N)CC(=O)c(c1)c(N)c(O)cc1
CH$IUPAC: InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)
CH$LINK: KEGG C02794
CH$LINK: PUBCHEM SID:5745
CH$LINK: INCHIKEY VCKPUUFAIGNJHC-UHFFFAOYSA-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 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 225
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03k9-1900000000-8d006d6898801f6136a3
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  42.500 14851.5 4
  44.600 54455.5 13
  46.200 524753.0 125
  57.200 207921.0 50
  63.500 34653.5 8
  70.900 29703.0 7
  71.700 49505.0 12
  73.100 54455.5 13
  73.900 772278.0 184
  77.800 400990.5 96
  79.300 19802.0 5
  80.300 24752.5 6
  81.000 34653.5 8
  83.200 59406.0 14
  84.200 34653.5 8
  84.900 29703.0 7
  87.800 44554.5 11
  89.000 79208.0 19
  90.500 44554.5 11
  91.900 153465.5 37
  93.100 108911.0 26
  94.900 54455.5 13
  95.900 282178.5 67
  97.300 29703.0 7
  98.800 643565.0 154
  99.700 19802.0 5
  101.800 24752.5 6
  105.200 391089.5 93
  106.000 3128716.0 747
  109.000 64356.5 15
  110.200 4183172.5 999
  112.100 29703.0 7
  115.000 94059.5 22
  115.300 34653.5 8
  116.900 39604.0 9
  120.100 500000.5 119
  123.100 54455.5 13
  124.100 2400992.5 573
  128.200 9901.0 2
  130.200 74257.5 18
  133.200 84158.5 20
  133.900 381188.5 91
  134.500 34653.5 8
  135.800 1059407.0 253
  138.100 193069.5 46
  146.800 49505.0 12
  148.300 292079.5 70
  150.000 24752.5 6
  152.200 445545.0 106
  162.100 2559408.5 611
  163.400 34653.5 8
  166.200 222772.5 53
  169.300 19802.0 5
  180.200 143564.5 34
  190.400 1034654.5 247
  208.300 94059.5 22
//