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MassBank Record: MSBNK-RIKEN_ReSpect-PT200550

(S)-2-Amino-3-(3-indolyl)propionic acid, L-Trp, (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid, 3-beta-Indolylalanine, L-Tryptophane, L-alpha-Amino-3-indolepropionic Acid; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PT200550
RECORD_TITLE: (S)-2-Amino-3-(3-indolyl)propionic acid, L-Trp, (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid, 3-beta-Indolylalanine, L-Tryptophane, L-alpha-Amino-3-indolepropionic Acid; LC-ESI-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: (S)-2-Amino-3-(3-indolyl)propionic acid
CH$NAME: L-Trp
CH$NAME: (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CH$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: INCHIKEY QIVBCDIJIAJPQS-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 203.08207

PK$SPLASH: splash10-0uxr-2960000000-f4c878f3abb1609bb5c5
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  74.0255 180.4 412
  116.0504 415.1 947
  142.0658 123.3 281
  159.0926 91.36 209
  203.0821 437.7 999
//

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