MassBank Record: MSBNK-RIKEN_ReSpect-PT101603
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
//