ACCESSION: MSBNK-Keio_Univ-KO003118
RECORD_TITLE: 3-Hydroxy-DL-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 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 10 V

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

PK$SPLASH: splash10-0a7l-0980000000-d29afe0493d7b1747ece
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  75.100 14851.5 1
  85.400 24752.5 2
  89.200 24752.5 2
  100.300 44554.5 3
  102.700 24752.5 2
  105.000 4831688.0 296
  110.100 470297.5 29
  116.800 44554.5 3
  118.000 153465.5 9
  121.200 99010.0 6
  123.100 54455.5 3
  123.900 99010.0 6
  128.700 14851.5 1
  130.000 9901.0 1
  132.900 44554.5 3
  134.200 44554.5 3
  135.400 49505.0 3
  137.300 14851.5 1
  139.000 44554.5 3
  142.800 64356.5 4
  146.900 89109.0 5
  149.200 29703.0 2
  151.900 237624.0 15
  156.500 24752.5 2
  157.200 44554.5 3
  161.000 415842.0 25
  162.300 183168.5 11
  163.300 257426.0 16
  164.100 123762.5 8
  165.100 1217823.0 75
  165.900 138614.0 8
  171.800 24752.5 2
  175.100 232673.5 14
  179.200 603961.0 37
  180.100 16123778.5 987
  189.000 79208.0 5
  190.600 168317.0 10
  193.300 10925753.5 669
  197.100 19802.0 1
  207.100 361386.5 22
  208.200 15965362.5 978
  211.200 430693.5 26
  225.100 16311897.5 999
//