ACCESSION: MSBNK-Keio_Univ-KO009006
RECORD_TITLE: 3-Iodotyrosine; LC-ESI-IT; MS2; m/z: 308; [M+H]+
DATE: 2011.05.10 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, 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$LINK: PUBCHEM 5525
CH$LINK: INCHIKEY UQTZMGFTRHFAAM-ZETCQYMHSA-N
CH$LINK: COMPTOX DTXSID1075353

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.80

MS$FOCUSED_ION: PRECURSOR_M/Z 308
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-01ox-0090000000-c61c7fe705c6bc46e39b
PK$ANNOTATION: m/z struct. num formula mass
  261.9 1 1 C8H9INO 261.97288
  290.9 1 1 C9H8IO3 290.95181
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
  89.1 4.28 1
  90.1 42.89 1
  91.2 15.97 1
  94.1 94.73 1
  101.1 115.53 1
  106.1 5.69 1
  107.1 26.33 1
  108.1 43.50 1
  109.4 6.78 1
  110.1 5.36 1
  114.1 20.36 1
  117.1 13.81 1
  118.0 237.40 2
  119.1 61.72 1
  120.1 23.86 1
  121.0 26.31 1
  125.1 12.39 1
  132.0 10.72 1
  134.0 175.48 2
  135.0 1374.23 14
  136.1 296.71 3
  140.1 10.75 1
  146.0 578.50 6
  147.1 20.42 1
  148.0 19.14 1
  151.6 60.72 1
  154.2 44.42 1
  158.8 38.50 1
  163.0 228.82 2
  164.0 6828.55 72
  164.9 12.75 1
  169.1 8.47 1
  169.9 8.03 1
  171.2 46.42 1
  176.1 17.39 1
  177.2 5.72 1
  179.1 4.19 1
  181.1 40.25 1
  187.1 6.03 1
  189.2 25.39 1
  195.1 28.84 1
  201.2 56.00 1
  205.9 55.42 1
  209.1 36.14 1
  213.0 6.78 1
  218.1 9.81 1
  219.0 13.11 1
  221.0 42.39 1
  225.0 5.81 1
  225.9 15.44 1
  233.0 29.17 1
  234.0 24.08 1
  235.0 4.83 1
  243.1 6.19 1
  244.9 1278.05 13
  246.9 3.64 1
  248.0 54.64 1
  248.9 3935.19 41
  249.9 8.11 1
  251.8 13.95 1
  260.2 22.56 1
  261.2 147.53 2
  261.9 57412.16 603
  262.9 153.64 2
  264.0 38.58 1
  271.0 9.36 1
  272.0 21.86 1
  272.9 3270.91 34
  275.1 11.00 1
  276.1 56.34 1
  278.2 32.00 1
  279.3 58.64 1
  286.0 29.67 1
  287.1 3.89 1
  288.1 29.83 1
  289.5 396.32 4
  290.2 870.62 9
  290.9 95136.26 999
  291.9 318.29 3
  293.2 129.14 1
  295.3 27.47 1
  298.3 3.75 1
  299.1 8.11 1
  301.9 12.72 1
  305.0 33.89 1
  306.0 194.62 2
  307.1 633.47 7
  308.0 338.96 4
  309.1 44.84 1
  314.9 3.36 1
  325.9 14.39 1
  332.2 3.25 1
  335.4 3.22 1
//