ACCESSION: MSBNK-Keio_Univ-KO000616
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: 3,5-Diiodotyrosine
CH$NAME: L-Diiodotyrosine
CH$NAME: 3,5-Diiodo-L-tyrosine
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 432
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-0922200000-9937df05a2005a9dccdc
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  58.800 39604.0 17
  97.200 29703.0 13
  126.800 2331685.5 999
  223.900 14851.5 6
  244.800 99010.0 42
  260.300 524753.0 225
  260.700 94059.5 40
  311.900 9901.0 4
  345.300 64356.5 28
  358.000 118812.0 51
  371.000 425743.0 182
  415.000 39604.0 17
  432.100 262376.5 112
  432.500 227723.0 98
//