ACCESSION: MSBNK-Keio_Univ-KO002704
RECORD_TITLE: 3,5-Diiodo-tyrosine; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-01p9-0197000000-1f8616e6ceeb67a66f5d
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  106.300 19802.0 25
  118.900 14851.5 18
  133.800 39604.0 49
  139.100 14851.5 18
  161.000 39604.0 49
  168.200 44554.5 55
  220.000 49505.0 61
  233.800 84158.5 104
  243.900 24752.5 31
  246.600 29703.0 37
  248.100 29703.0 37
  260.000 64356.5 80
  261.100 539604.5 668
  262.900 19802.0 25
  271.900 118812.0 147
  272.500 44554.5 55
  283.900 14851.5 18
  290.200 267327.0 331
  290.500 69307.0 86
  370.600 24752.5 31
  371.100 39604.0 49
  375.200 212871.5 264
  388.200 806931.5 999
  417.200 34653.5 43
//