ACCESSION: MSBNK-Keio_Univ-KO003122
RECORD_TITLE: 3-Hydroxy-DL-kynurenine; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-004j-9400000000-8c872323edf1d080dd4a
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  46.200 292079.5 260
  53.000 44554.5 40
  54.900 39604.0 35
  57.400 9901.0 9
  65.300 183168.5 163
  71.900 14851.5 13
  73.900 217822.0 194
  77.000 74257.5 66
  78.100 1123763.5 999
  78.900 94059.5 84
  80.100 321782.5 286
  81.300 19802.0 18
  83.000 19802.0 18
  88.700 148515.0 132
  89.400 49505.0 44
  92.000 396040.0 352
  92.300 118812.0 106
  93.000 103960.5 92
  96.400 292079.5 260
  98.400 39604.0 35
  99.300 44554.5 40
  105.200 24752.5 22
  106.100 242574.5 216
  107.300 108911.0 97
  108.100 138614.0 123
  110.100 257426.0 229
  116.200 173267.5 154
  117.200 118812.0 106
  120.100 49505.0 44
  124.800 24752.5 22
  134.000 163366.5 145
  136.200 168317.0 150
  144.100 34653.5 31
  144.600 19802.0 18
  148.100 59406.0 53
  162.000 247525.0 220
//