ACCESSION: MSBNK-RIKEN_ReSpect-PT101600
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 Ramp 5-45 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$SPLASH: splash10-004i-0090000000-81fc171e92a48af06573
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  208.0697 8.536 116
  224.0759 9.778 133
  225.0875 73.61 999
//