ACCESSION: MSBNK-RIKEN_ReSpect-PS005503
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 30

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 205.24

PK$SPLASH: splash10-0002-0900000000-ef817a37d306328805f0
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  74.0 4133.0 44
  117.0 15700.0 167
  118.0 32986.0 351
  130.0 5835.0 62
  131.0 3090.0 33
  132.0 13404.0 143
  142.0 5817.0 62
  143.0 12495.0 133
  144.0 20287.0 216
  145.0 27983.0 298
  146.0 93786.0 999
  159.0 9062.0 97
  169.0 3076.0 33
  170.0 6768.0 72
  186.0 3521.0 38
  187.0 9619.0 102
  188.0 24473.0 261
  205.0 3310.0 35
//