ACCESSION: MSBNK-RIKEN-PR100097
RECORD_TITLE: 3-Hydroxy-DL-kynurenine; LC-ESI-QTOF; MS2; CE:30 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: 3-Hydroxy-DL-kynurenine
CH$NAME: DL-3-Hydroxykynurenine
CH$NAME: alpha,2-Diamino-3-hydroxy-gamma-oxobenzenebutanoic acid
CH$NAME: 3-(3-hydroxyanthraniloyl)alanine
CH$COMPOUND_CLASS: Amino acids
CH$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$LINK: CHEMSPIDER 87
CH$LINK: KEGG C02794
CH$LINK: KNAPSACK C00007443
CH$LINK: PUBCHEM CID:89
CH$LINK: INCHIKEY VCKPUUFAIGNJHC-UHFFFAOYSA-N

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 225.0875
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a6r-0190000000-408a1da9eaf96a6aa006
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  110.0706 1.827 129
  136.0470 1.293 91
  152.0892 2.848 201
  208.0777 3.698 261
  208.9568 2.06 145
  209.0499 9.453 667
  224.7446 1.312 93
  224.9298 1.287 91
  224.9783 2.093 148
  224.9984 1.512 107
  225.0875 14.16 999
//