ACCESSION: MSBNK-RIKEN_ReSpect-PT210540
RECORD_TITLE: Tyr(3,5-diBr), Bromotiren, 3,5-Dibromo-L-tyrosine hydrate, Dibromotirina, (2S)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid, Biotiren, beta-(3,5-dibromo-4-hydroxyphenyl)alanine; 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$NAME: Tyr(3,5-diBr)
CH$NAME: Bromotiren
CH$NAME: 3,5-Dibromo-L-tyrosine hydrate
CH$NAME: Dibromotirina
CH$NAME: (2S)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid
CH$NAME: Biotiren
CH$NAME: beta-(3,5-dibromo-4-hydroxyphenyl)alanine
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Tyrosine
CH$FORMULA: C₉H₉Br₂NO₃
CH$EXACT_MASS: 338.983
CH$SMILES: C1=C(C=C(C(=C1Br)O)Br)CC(C(=O)O)N
CH$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)
CH$LINK: CAS 300-38-9
CH$LINK: INCHIKEY COESHZUDRKCEPA-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 335.88711

PK$SPLASH: splash10-004i-9023000000-463da31419d417f80895
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  78.92 602.4 999
  261.8645 56.56 94
  274.8714 113.8 189
  335.8871 233.0 386
//