ACCESSION: MSBNK-Keio_Univ-KO003121
RECORD_TITLE: 3-Hydroxy-DL-kynurenine; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-03di-6900000000-598b441589fd35c84075
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  42.900 84158.5 46
  46.000 480198.5 264
  57.100 247525.0 136
  58.300 24752.5 14
  64.700 59406.0 33
  68.700 54455.5 30
  70.900 44554.5 24
  72.200 59406.0 33
  74.100 693070.0 381
  78.100 1386140.0 762
  80.100 148515.0 82
  88.700 84158.5 46
  92.300 584159.0 321
  93.000 188119.0 103
  95.900 673268.0 370
  99.000 301980.5 166
  102.300 14851.5 8
  105.900 1425744.0 784
  106.900 69307.0 38
  108.200 217822.0 120
  110.300 1816833.5 999
  115.300 89109.0 49
  116.200 193069.5 106
  116.900 158416.0 87
  118.200 54455.5 30
  120.300 267327.0 147
  124.200 247525.0 136
  130.000 39604.0 22
  131.700 24752.5 14
  134.200 420792.5 231
  136.200 613862.0 338
  138.100 49505.0 27
  144.300 54455.5 30
  144.900 64356.5 35
  147.200 19802.0 11
  148.400 133663.5 73
  162.100 1143565.5 629
  190.400 113861.5 63
//