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MassBank Record: MSBNK-RIKEN_ReSpect-PS016001

3-(3-hydroxyanthraniloyl)alanine, DL-3-Hydroxykynurenine, alpha,2-Diamino-3-hydroxy-gamma-oxobenzenebutanoic acid, 3-Hydroxy-DL-kynurenine; LC-ESI-QQ; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_ReSpect-PS016001
RECORD_TITLE: 3-(3-hydroxyanthraniloyl)alanine, DL-3-Hydroxykynurenine, alpha,2-Diamino-3-hydroxy-gamma-oxobenzenebutanoic acid, 3-Hydroxy-DL-kynurenine; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound SIGMA, H1771.
COMMENT: PRIMe compound in-house ID 160
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: 3-(3-hydroxyanthraniloyl)alanine
CH$NAME: DL-3-Hydroxykynurenine
CH$NAME: alpha,2-Diamino-3-hydroxy-gamma-oxobenzenebutanoic acid
CH$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$LINK: KEGG C02794
CH$LINK: PUBCHEM CID:89
CH$LINK: INCHIKEY VCKPUUFAIGNJHC-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 225.23

PK$SPLASH: splash10-0a6r-0090000000-97f8866dfd5abb818010
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  109.0 5320.0 95
  205.0 2673.0 48
  207.0 4183.0 75
  208.0 55835.0 999
  224.0 3512.0 63
  225.0 55211.0 988
//

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