ACCESSION: MSBNK-RIKEN_ReSpect-PS005501
RECORD_TITLE: (S)-2-Amino-3-(3-indolyl)propionic acid, L-Trp, 3-beta-Indolylalanine, L-Tryptophane, L-alpha-Amino-3-indolepropionic Acid; 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 WAKO, 204-03382.
COMMENT: PRIMe compound in-house ID 55
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$NAME: (S)-2-Amino-3-(3-indolyl)propionic acid
CH$NAME: L-Trp
CH$NAME: 3-beta-Indolylalanine
CH$NAME: L-Tryptophane
CH$NAME: L-alpha-Amino-3-indolepropionic Acid
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Tryptophan
CH$FORMULA: C₁₁H₁₂N₂O₂
CH$EXACT_MASS: 204.229
CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N
CH$IUPAC: InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)
CH$LINK: CAS 73-22-3
CH$LINK: KEGG C00078
CH$LINK: PUBCHEM CID:6305
CH$LINK: INCHIKEY QIVBCDIJIAJPQS-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0021418

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 205.24

PK$SPLASH: splash10-052r-0980000000-47965f776e65773fc097
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  187.0 141972.0 115
  188.0 1214369.0 984
  204.0 122855.0 100
  205.0 1232267.0 999
//