ACCESSION: MSBNK-RIKEN_ReSpect-PT210550
RECORD_TITLE: (2S)-2-amino-3-(3-chloro-4-hydroxyphenyl)propanoic acid, 3-Chloro-L-tyrosine hydrochloride, Tyr(3-Cl) ; LC-ESI-QTOF; MS2
DATE: 2008.07.29
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$NAME: (2S)-2-amino-3-(3-chloro-4-hydroxyphenyl)propanoic acid
CH$NAME: 3-Chloro-L-tyrosine hydrochloride
CH$NAME: Tyr(3-Cl)
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Tyrosine
CH$FORMULA: C₉H₁₀ClNO₃
CH$EXACT_MASS: 215.636
CH$SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)Cl)O
CH$IUPAC: InChI=1S/C9H10ClNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)
CH$LINK: CAS 7423-93-0
CH$LINK: INCHIKEY ACWBBAGYTKWBCD-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 214.02712

PK$SPLASH: splash10-03xs-1950000000-128c014feac9d327871d
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  72.0097 23.69 147
  89.0396 28.67 178
  117.0339 94.62 587
  134.0603 15.44 96
  153.0103 43.58 270
  197.0006 94.94 589
  214.0271 161.0 999
//