ACCESSION: MSBNK-Keio_Univ-KO009001
RECORD_TITLE: 3-Hydroxy-DL-kynurenine; LC-ESI-IT; MS3; m/z: 225/208; [M+H]+
DATE: 2011.12.05 (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
COMMENT: [MS2] KO009000

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$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.60/0.60

MS$FOCUSED_ION: PRECURSOR_M/Z 225/208
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-03xr-0900000000-55f3e8f0320e4fca80e1
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  65.2 9.22 2
  71.2 5.22 1
  79.2 4.78 1
  82.0 14.11 2
  88.2 12.55 2
  92.1 33.89 6
  93.0 40.33 7
  99.1 119.00 20
  109.4 12.67 2
  110.1 3342.70 551
  111.1 19.89 3
  111.9 5.11 1
  114.0 9.00 1
  120.0 349.55 58
  134.1 46.00 8
  136.0 1.00 1
  137.0 6.78 1
  138.0 75.89 13
  144.9 14.44 2
  147.0 3.22 1
  148.0 23.33 4
  149.0 12.55 2
  152.0 195.33 32
  161.1 62.22 10
  162.0 5242.88 864
  162.9 11.89 2
  164.1 1.44 1
  165.0 4.22 1
  166.0 6060.74 999
  166.8 1.00 1
  171.1 1.00 1
  172.0 38.22 6
  173.4 2.00 1
  179.3 12.55 2
  180.0 2446.29 403
  181.1 2.11 1
  183.6 3.33 1
  187.1 6.89 1
  190.0 1814.75 299
  208.0 96.11 16
  209.0 6.78 1
  214.1 5.33 1
  226.7 2.78 1
  227.5 1.89 1
  278.9 1.00 1
//