3,5-Dibromo-L-tyrosine hydrate; MS2; QqQ; positive; CE 10 V

2009.2.9 Copyright(C) 2008 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PS105401
RECORD_TITLE 3,5-Dibromo-L-tyrosine hydrate; MS2; QqQ; positive; CE 10 V
DATE 2009.2.9
AUTHORS Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
COPYRIGHT Copyright(C) 2008 Plant Science Center, RIKEN
COMMENTS Build 5
COMMENTS Data acquisition and generation is financially supported in part by CREST/JST.
COMMENTS Source compound TCI, D0213.
COMMENTS PRIMe compound in-house ID N0112
COMMENTS This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENTS The spectral data and services are available to the research and academic community only.
COMMENTS All users must cite follwing literature in publication(s).
PUBLICATION Sawada et al Widely targeted metabolomics based on large-scale MS/MS data for elucidating metabolite accumulation patterns in plants. Plant Cell Physiol(2009) 50:37-47:doi:10.1093/pcp/pcn183
STRUCTURE_FILE_NAME N/A
CH$ NAME 3,5-Dibromo-L-tyrosine hydrate
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 CLASS1 Amino acid
CH$ COMPOUND_CLASS CLASS2 Tyrosine
CH$ FORMULA C9H9Br2NO3
CH$ EXACT_MASS 179.058
CH$ LINK CAS 300-38-9
CH$ LINK KEGG C03224 LinkIcon
CH$ LINK PUBCHEM CID 67532 LinkIcon
CH$ SMILES C1=C(C=C(C(=C1Br)O)Br)CC(C(=O)O)N
CH$ INCHI InChI=1/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/f/h14H
CH$ IUPAC (2S)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid
AC$ INSTRUMENT TQD, Waters
AC$ INSTRUMENT_TYPE N/A
AC$ ANALYTICAL_CONDITION MS_TYPE Flow-injection QqQ/MS
AC$ ANALYTICAL_CONDITION IONIZATION ESI
AC$ ANALYTICAL_CONDITION PRECURSOR_SELECTION Q
AC$ ANALYTICAL_CONDITION FRAGMENTATION_EQUIPMENT Q
AC$ ANALYTICAL_CONDITION FRAGMENTATION_METHOD LOW-ENERGY CID
AC$ ANALYTICAL_CONDITION COLLISION_ENERGY 10
AC$ ANALYTICAL_CONDITION SPECTRUM_TYPE Q
AC$ ANALYTICAL_CONDITION DATAFORMAT CENTROID
AC$ ANALYTICAL_CONDITION MODE POSITIVE
MS$ FOCUSED_ION ION_TYPE [M+H]+
MS$ FOCUSED_ION PRECURSOR_M/Z 338.18
PK$ NUM_PEAK 4
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
297
5152
44
337
46946
405
338
115573
999
339
7230
62

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