ACCESSION: MSBNK-RIKEN-PR100882
RECORD_TITLE: 3-Chloro-L-tyrosine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: 3-Chloro-L-tyrosine
CH$NAME: Tyr(3-Cl)
CH$COMPOUND_CLASS: Amino acids
CH$FORMULA: C₉H₁₀ClNO₃
CH$EXACT_MASS: 215.03492
CH$SMILES: OC(=O)C(N)Cc(c1)cc(Cl)c(O)c1
CH$IUPAC: InChI=1S/C9H10ClNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
CH$LINK: CAS 7423-93-0
CH$LINK: CHEMSPIDER 99636
CH$LINK: PUBCHEM CID:110992
CH$LINK: INCHIKEY ACWBBAGYTKWBCD-ZETCQYMHSA-N

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.29
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 214.02712
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

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 161 999
//