MassBank Record: PT206150

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(3S)-3-amino-4-(1H-indol-3-yl)butanoic acid, L-beta-homotryptophan-HCl, (S)-3-Amino-4-(3-indolyl)butyric acid hydrochloride; LC-ESI-QTOF; MS2

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

ACCESSION: PT206150
RECORD_TITLE: (3S)-3-amino-4-(1H-indol-3-yl)butanoic acid, L-beta-homotryptophan-HCl, (S)-3-Amino-4-(3-indolyl)butyric acid hydrochloride; 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: Acquisition and generation of the data is financially supported in part by CREST/JST.
COMMENT: Build 1 2009/06/24

CH$NAME: L-beta-homotryptophan-HCl
CH$NAME: (S)-3-Amino-4-(3-indolyl)butyric acid hydrochloride
CH$NAME: (3S)-3-amino-4-(1H-indol-3-yl)butanoic acid
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Tryptophan
CH$FORMULA: C12H14N2O2
CH$EXACT_MASS: 218.256000000000000227373675443232059478759765625
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: INCHIKEY DUVVFMLAHWNDJD-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$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 217.09772

PK$SPLASH: splash10-0aor-0970000000-3e9432c39d03873886a9
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  156.0819 132.6 999
  157.0767 35.94 271
  200.0708 19.91 150
  217.0977 111.7 842
//