ACCESSION: MSBNK-RIKEN_ReSpect-PS061502
RECORD_TITLE: L-beta-homotryptophan-HCl, (S)-3-Amino-4-(3-indolyl)butyric acid hydrochloride; 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 Peptech, BL762.
COMMENT: PRIMe compound in-house ID T0137
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$NAME: L-beta-homotryptophan-HCl
CH$NAME: (S)-3-Amino-4-(3-indolyl)butyric acid hydrochloride
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Tryptophan
CH$FORMULA: C₁₂H₁₄N₂O₂
CH$EXACT_MASS: 218.256
CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CC(CC(=O)O)N
CH$IUPAC: InChI=1S/C12H14N2O2/c13-9(6-12(15)16)5-8-7-14-11-4-2-1-3-10(8)11/h1-4,7,9,14H,5-6,13H2,(H,15,16)
CH$LINK: CAS 192003-01-3
CH$LINK: PUBCHEM CID:2761550
CH$LINK: INCHIKEY DUVVFMLAHWNDJD-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 20

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 219.27

PK$SPLASH: splash10-0udi-0390000000-d4ba3ec17116fc4f5fe6
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  88.0 39479.0 123
  131.0 15988.0 50
  132.0 51571.0 161
  155.0 10727.0 33
  156.0 64860.0 202
  184.0 45053.0 141
  201.0 74792.0 233
  202.0 320056.0 999
  218.0 14677.0 46
  219.0 50216.0 157
//