ACCESSION: MSBNK-RIKEN_ReSpect-PT201600
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: 2008.07.28
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 NEGATIVE
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 223.0719

PK$SPLASH: splash10-03di-0910000000-d216d77a1ba053893773
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  108.0652 3.588 143
  134.0891 6.048 240
  144.073 6.092 242
  147.0609 18.65 741
  160.0722 8.628 343
  160.8744 5.848 232
  162.0872 25.13 999
  162.8725 7.974 317
  164.8728 4.788 190
  188.0709 6.224 247
  197.8502 3.933 156
  206.0879 15.98 635
  223.0719 5.043 200
//