ACCESSION: MSBNK-RIKEN_ReSpect-PT101603
RECORD_TITLE: 3-(3-hydroxyanthraniloyl)alanine, DL-3-Hydroxykynurenine, alpha,2-Diamino-3-hydroxy-gamma-oxobenzenebutanoic acid, 2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid, 3-Hydroxy-DL-kynurenine; LC-ESI-QTOF; MS2
DATE: 2008.07.25
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: 3-(3-hydroxyanthraniloyl)alanine
CH$NAME: DL-3-Hydroxykynurenine
CH$NAME: alpha,2-Diamino-3-hydroxy-gamma-oxobenzenebutanoic acid
CH$NAME: 2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid
CH$NAME: 3-Hydroxy-DL-kynurenine
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Kynurenine
CH$FORMULA: C₁₀H₁₂N₂O₄
CH$EXACT_MASS: 224.216
CH$SMILES: C1=CC(=C(C(=C1)O)N)C(=O)CC(C(=O)O)N
CH$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: INCHIKEY VCKPUUFAIGNJHC-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

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

PK$SPLASH: splash10-0a6r-0190000000-408a1da9eaf96a6aa006
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  110.0706 1.827 129
  136.047 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
//