ACCESSION: MSBNK-Keio_Univ-KO002703
RECORD_TITLE: 3,5-Diiodo-tyrosine; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-000i-0049100000-d8fdce763cb949d3c346
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  80.600 29703.0 17
  82.900 34653.5 19
  111.000 24752.5 14
  113.800 34653.5 19
  133.800 34653.5 19
  143.200 24752.5 14
  146.100 19802.0 11
  161.500 39604.0 22
  163.000 9901.0 6
  261.200 301980.5 168
  262.100 49505.0 28
  272.000 19802.0 11
  283.000 24752.5 14
  290.100 599010.5 333
  317.100 19802.0 11
  370.900 49505.0 28
  374.800 316832.0 176
  388.300 1797031.5 999
  398.800 39604.0 22
  417.300 232673.5 129
  434.400 113861.5 63
//