ACCESSION: MSBNK-RIKEN_ReSpect-PS061504
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 40

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

PK$SPLASH: splash10-0a6r-3900000000-273a7d622249af57880c
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  28.0 2904.0 62
  42.0 2330.0 50
  43.0 3764.0 80
  69.0 4720.0 100
  70.0 14885.0 316
  87.0 6637.0 141
  88.0 18941.0 403
  116.0 1844.0 39
  117.0 6639.0 141
  127.0 1826.0 39
  128.0 8971.0 191
  129.0 29340.0 624
  130.0 2165.0 46
  131.0 5107.0 109
  132.0 15628.0 332
  142.0 2097.0 45
  143.0 5925.0 126
  154.0 4155.0 88
  155.0 19007.0 404
  156.0 47004.0 999
  157.0 2968.0 63
  159.0 2546.0 54
  166.0 1704.0 36
  183.0 1764.0 37
  184.0 3500.0 74
  200.0 2440.0 52
  201.0 4261.0 91
  202.0 5351.0 114
//