ACCESSION: MSBNK-Keio_Univ-KO002701
RECORD_TITLE: 3,5-Diiodo-tyrosine; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-001i-0000900000-22bf410c5cb442851336
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  113.800 9901.0 1
  133.700 19802.0 3
  145.900 54455.5 7
  217.600 44554.5 6
  218.200 64356.5 8
  226.000 44554.5 6
  251.300 19802.0 3
  263.200 39604.0 5
  264.000 29703.0 4
  283.100 19802.0 3
  302.300 49505.0 6
  305.000 19802.0 3
  319.500 207921.0 27
  342.200 24752.5 3
  352.200 19802.0 3
  355.600 14851.5 2
  357.700 24752.5 3
  367.000 19802.0 3
  374.000 69307.0 9
  381.500 148515.0 19
  388.300 198020.0 26
  390.300 24752.5 3
  399.200 24752.5 3
  412.800 29703.0 4
  417.400 321782.5 42
  434.200 7693077.0 999
//