ACCESSION: MSBNK-Keio_Univ-KO003119
RECORD_TITLE: 3-Hydroxy-DL-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 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 20 V

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

PK$SPLASH: splash10-0c0r-0910000000-05ae10fbc19a32189675
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  46.000 306931.0 65
  57.100 44554.5 9
  63.200 34653.5 7
  73.200 79208.0 17
  73.800 247525.0 53
  78.000 49505.0 11
  80.800 69307.0 15
  83.400 29703.0 6
  85.400 14851.5 3
  88.900 89109.0 19
  90.000 89109.0 19
  97.400 34653.5 7
  98.900 326733.0 69
  102.300 44554.5 9
  105.100 2698022.5 573
  105.900 762377.0 162
  108.100 19802.0 4
  108.900 29703.0 6
  110.100 4638618.5 985
  112.100 24752.5 5
  116.200 44554.5 9
  117.000 29703.0 6
  118.000 59406.0 13
  119.900 99010.0 21
  121.200 39604.0 8
  124.100 4549509.5 966
  131.200 9901.0 2
  133.100 242574.5 52
  134.300 34653.5 7
  135.300 19802.0 4
  136.100 410891.5 87
  138.200 103960.5 22
  142.900 24752.5 5
  147.100 212871.5 45
  147.400 59406.0 13
  149.100 59406.0 13
  151.100 34653.5 7
  152.100 1396041.0 297
  156.900 29703.0 6
  158.200 14851.5 3
  161.100 212871.5 45
  162.300 2410893.5 512
  163.100 138614.0 29
  163.900 79208.0 17
  165.300 123762.5 26
  166.100 1702972.0 362
  172.300 74257.5 16
  175.300 118812.0 25
  179.000 301980.5 64
  180.100 4702975.0 999
  190.100 1440595.5 306
  193.300 658416.5 140
  206.900 29703.0 6
  208.100 4688123.5 996
  225.500 232673.5 49
//