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MassBank Record: PS105401

Tyr(3,5-diBr), Bromotiren, 3,5-Dibromo-L-tyrosine hydrate, Dibromotirina, Biotiren, beta-(3,5-dibromo-4-hydroxyphenyl)alanine; LC-ESI-QQ; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PS105401
RECORD_TITLE: Tyr(3,5-diBr), Bromotiren, 3,5-Dibromo-L-tyrosine hydrate, Dibromotirina, Biotiren, beta-(3,5-dibromo-4-hydroxyphenyl)alanine; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC-BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound TCI, D0213.
COMMENT: PRIMe compound in-house ID N0112
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: Tyr(3,5-diBr)
CH$NAME: Bromotiren
CH$NAME: 3,5-Dibromo-L-tyrosine hydrate
CH$NAME: Dibromotirina
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$LINK: KEGG C03224
CH$LINK: PUBCHEM CID:67532
CH$LINK: INCHIKEY COESHZUDRKCEPA-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 338.18

PK$SPLASH: splash10-000i-0009000000-0e64d6e1e75262db0350
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  297.0 5152.0 45
  337.0 46946.0 406
  338.0 115573.0 999
  339.0 7230.0 62
//

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