ACCESSION: MSBNK-Keio_Univ-KO003230
RECORD_TITLE: 3-Iodotyrosine; 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 I050

CH$NAME: 3-Iodotyrosine
CH$NAME: 3-Iodo-L-tyrosine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₁₀INO₃
CH$EXACT_MASS: 306.97054
CH$SMILES: OC(=O)[C@@H](N)Cc(c1)cc(I)c(O)c1
CH$IUPAC: InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
CH$LINK: CAS 70-78-0
CH$LINK: CHEBI 27847
CH$LINK: CHEMPDB IYR
CH$LINK: KEGG C02515
CH$LINK: NIKKAJI J4.880A
CH$LINK: PUBCHEM SID:5525
CH$LINK: INCHIKEY UQTZMGFTRHFAAM-ZETCQYMHSA-N
CH$LINK: COMPTOX DTXSID1075353

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$FOCUSED_ION: PRECURSOR_M/Z 308
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-1920000000-8e40ba504d905aa7a528
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  39.300 19802.0 12
  56.900 24752.5 15
  63.200 39604.0 23
  69.200 54455.5 32
  72.900 74257.5 44
  80.900 24752.5 15
  91.700 19802.0 12
  94.000 480198.5 283
  105.900 34653.5 20
  106.900 108911.0 64
  108.000 143564.5 85
  117.000 14851.5 9
  118.100 475248.0 280
  120.300 168317.0 99
  122.300 24752.5 15
  134.300 356436.0 210
  135.000 1693071.0 999
  135.800 44554.5 26
  143.100 39604.0 23
  146.100 79208.0 47
  149.700 19802.0 12
  163.200 64356.5 38
  164.400 188119.0 111
  174.100 19802.0 12
  245.000 103960.5 61
  249.400 376238.0 222
  262.100 306931.0 181
  273.100 29703.0 18
//