ACCESSION: MSBNK-RIKEN_ReSpect-PS006601
RECORD_TITLE: L-2-Amino-3-(2-aminobenzoyl)propionic acid, L-Kynurenine, L-2-Amino-4-(2-aminophenyl)-4-oxobutanoic acid, beta-Anthraniloyl-L-alanine; 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 TCI, K0016.
COMMENT: PRIMe compound in-house ID 66
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$NAME: L-2-Amino-3-(2-aminobenzoyl)propionic acid
CH$NAME: L-Kynurenine
CH$NAME: L-2-Amino-4-(2-aminophenyl)-4-oxobutanoic acid
CH$NAME: beta-Anthraniloyl-L-alanine
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Kynurenine
CH$FORMULA: C₁₀H₁₂N₂O₃
CH$EXACT_MASS: 208.217
CH$SMILES: C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N
CH$IUPAC: InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)
CH$LINK: CAS 343-65-7
CH$LINK: KEGG C00328
CH$LINK: PUBCHEM CID:161166
CH$LINK: INCHIKEY YGPSJZOEDVAXAB-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 209.24

PK$SPLASH: splash10-0a4i-0490000000-a57956b1d15a265629df
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  94.0 10038.0 53
  191.0 12190.0 65
  192.0 90427.0 481
  208.0 28414.0 151
  209.0 187649.0 999
//