ACCESSION: MSBNK-RIKEN-PR100422
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.28
AC$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$FOCUSED_ION: PRECURSOR_M/Z 216.04272
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0900000000-354e1f85ecfd24c7ac67
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  106.0662 60.62 123
  125.0168 103.4 209
  129.0109 69.91 142
  134.0610 139.7 283
  135.0687 234.8 475
  153.0109 104.5 212
  157.0058 137.1 278
  170.0380 493.4 999
  181.0066 52.65 107
  199.0165 116.6 236
  216.0427 68.24 138
//