ACCESSION: MSBNK-Keio_Univ-KO002705
RECORD_TITLE: 3,5-Diiodo-tyrosine; LC-ESI-QQ; MS2; CE:50 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID D056

CH$NAME: 3,5-Diiodo-tyrosine
CH$NAME: L-Diiodotyrosine
CH$NAME: 3,5-Diiodo-L-tyrosine
CH$NAME: 3,5-Diiodotyrosine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₉I₂NO₃
CH$EXACT_MASS: 432.86718
CH$SMILES: OC(=O)[C@@H](N)Cc(c1)cc(I)c(O)c(I)1
CH$IUPAC: InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1
CH$LINK: CAS 300-39-0 66-02-4
CH$LINK: CHEBI 15768
CH$LINK: CHEMPDB TYI
CH$LINK: KEGG C01060
CH$LINK: PUBCHEM SID:4299
CH$LINK: INCHIKEY NYPYHUZRZVSYKL-ZETCQYMHSA-N
CH$LINK: COMPTOX DTXSID0048680

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 434
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-0191000000-83c286061170a2257b7c
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  107.200 99010.0 177
  114.300 24752.5 44
  132.300 14851.5 27
  133.800 138614.0 248
  220.000 178218.0 318
  234.100 153465.5 274
  244.600 39604.0 71
  248.000 34653.5 62
  260.200 89109.0 159
  261.200 559406.5 999
  272.600 74257.5 133
  288.900 34653.5 62
  289.400 54455.5 97
  290.000 118812.0 212
  370.800 24752.5 44
  375.000 49505.0 88
  387.700 49505.0 88
  388.200 108911.0 194
//