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MassBank Record: PS005504

(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

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PS005504
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 40

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

PK$SPLASH: splash10-014i-0900000000-3cbbbbdfec43c83efc02
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  74.0 3589.0 66
  91.0 7346.0 135
  114.0 2450.0 45
  115.0 8169.0 150
  116.0 3828.0 70
  117.0 14724.0 270
  118.0 54539.0 999
  129.0 1780.0 33
  130.0 6781.0 124
  132.0 7845.0 144
  141.0 3386.0 62
  142.0 7882.0 144
  143.0 16552.0 303
  144.0 9685.0 177
  145.0 7614.0 139
  146.0 19715.0 361
  186.0 2265.0 41
  187.0 3594.0 66
  188.0 8522.0 156
//

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