ACCESSION: MSBNK-Keio_Univ-KO009000
RECORD_TITLE: 3-Hydroxy-DL-kynurenine; LC-ESI-IT; MS2; m/z: 225; [M+H]+
DATE: 2011.05.10 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, 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: CAS 2147-61-7
CH$LINK: CHEBI 1547
CH$LINK: KEGG C02794
CH$LINK: NIKKAJI J257.323G
CH$LINK: PUBCHEM 5745
CH$LINK: INCHIKEY VCKPUUFAIGNJHC-UHFFFAOYSA-N

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.60

MS$FOCUSED_ION: PRECURSOR_M/Z 225
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0a4i-0090000000-7f42d12946f3efd7305d
PK$ANNOTATION: m/z struct. num formula mass
  208.0 0 1 C10H10NO4 208.06098
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
  71.3 99.79 1
  81.0 29.75 1
  83.0 22.97 1
  85.2 49.38 1
  87.1 32.60 1
  92.0 11.41 1
  93.1 34.23 1
  95.2 10.37 1
  97.2 29.71 1
  99.1 214.00 1
  105.1 271.31 1
  106.2 6.33 1
  107.0 10.96 1
  108.1 9.78 1
  109.1 91.60 1
  110.1 4022.13 20
  111.1 115.53 1
  119.9 86.91 1
  121.1 96.35 1
  123.1 72.49 1
  125.0 66.31 1
  126.8 121.41 1
  128.9 7.48 1
  134.1 11.97 1
  134.9 43.71 1
  136.0 188.69 1
  137.0 46.67 1
  137.9 23.82 1
  138.9 10.63 1
  140.1 32.27 1
  141.1 65.53 1
  143.1 17.78 1
  145.1 19.63 1
  147.0 132.94 1
  148.0 32.30 1
  149.0 119.79 1
  150.2 24.34 1
  151.1 74.38 1
  152.0 1579.31 8
  152.8 16.78 1
  154.1 24.19 1
  160.1 10.26 1
  161.0 149.76 1
  162.0 3326.50 16
  163.1 47.63 1
  165.0 193.44 1
  166.0 3128.23 15
  167.0 168.99 1
  169.2 44.53 1
  171.9 52.37 1
  175.1 82.75 1
  177.0 12.08 1
  177.9 7.33 1
  179.0 1823.33 9
  180.0 1789.17 9
  181.1 89.01 1
  182.0 53.71 1
  183.0 75.16 1
  184.9 46.53 1
  187.1 105.98 1
  189.1 429.63 2
  190.0 1218.64 6
  191.0 96.16 1
  192.0 38.30 1
  193.0 803.97 4
  194.0 40.33 1
  195.0 17.93 1
  197.0 130.68 1
  203.6 12.96 1
  207.1 3572.33 17
  208.0 204731.89 999
  209.0 2120.65 10
  209.9 34.12 1
  210.9 40.08 1
  213.5 17.22 1
  219.6 7.63 1
  224.1 274.59 1
  225.1 312.81 2
  226.0 75.68 1
  228.9 47.78 1
  230.4 61.67 1
  231.1 26.82 1
  243.6 37.16 1
//