ACCESSION: MSBNK-RIKEN-PR100881
RECORD_TITLE: 3,5-Dibromo-L-tyrosine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, 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$NAME: 3,5-Dibromo-L-tyrosine
CH$NAME: Tyr(3,5-diBr)
CH$NAME: Dibromotirina
CH$NAME: Bromotiren
CH$NAME: Biotiren
CH$NAME: beta-(3,5-dibromo-4-hydroxyphenyl)alanine
CH$COMPOUND_CLASS: Amino acids
CH$FORMULA: C₉H₉Br₂NO₃
CH$EXACT_MASS: 336.89492
CH$SMILES: OC(=O)[C@@H](N)Cc(c1)cc(Br)c(O)c(Br)1
CH$IUPAC: InChI=1S/C9H9Br2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1
CH$LINK: CAS 300-38-9
CH$LINK: CHEMSPIDER 60854
CH$LINK: KEGG C03224
CH$LINK: PUBCHEM CID:67532
CH$LINK: INCHIKEY COESHZUDRKCEPA-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$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
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$FOCUSED_ION: PRECURSOR_M/Z 335.88711
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-9023000000-463da31419d417f80895
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  78.9200 602.4 999
  261.8645 56.56 94
  274.8714 113.8 189
  335.8871 233 386
//