MassBank Record: KO009008

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3-Iodotyrosine; LC-ESI-IT; MS3; m/z: 308/262; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO009008
RECORD_TITLE: 3-Iodotyrosine; LC-ESI-IT; MS3; m/z: 308/262; [M+H]+
DATE: 2011.12.05 (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
COMMENT: [MS2] KO009006

CH$NAME: 3-Iodotyrosine
CH$NAME: 3-Iodo-L-tyrosine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H10INO3
CH$EXACT_MASS: 306.970540000000028157955966889858245849609375
CH$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$LINK: COMPTOX DTXSID1075353
CH$LINK: INCHIKEY UQTZMGFTRHFAAM-ZETCQYMHSA-N
CH$LINK: KEGG C02515
CH$LINK: NIKKAJI J4.880A
CH$LINK: PUBCHEM 5525

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.80/0.80

MS$FOCUSED_ION: PRECURSOR_M/Z 308/262
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-000i-0900000000-6de0b405d60b85059abc
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  77.2 7.08 2
  79.1 17.61 5
  80.2 1.62 1
  88.1 7.31 2
  89.1 10.00 3
  90.1 11.38 3
  91.1 1.31 1
  92.0 5.69 2
  93.2 4.61 1
  103.1 9.15 3
  104.2 0.92 1
  105.1 2.54 1
  106.1 24.15 7
  107.0 78.46 22
  108.1 125.30 35
  110.0 4.15 1
  117.2 12.23 3
  118.1 378.37 106
  120.0 119.29 33
  133.0 11.46 3
  134.0 536.33 151
  135.1 3558.73 999
  136.1 9.62 3
  136.7 17.62 5
  138.6 25.07 7
  142.3 3.69 1
  179.0 6.69 2
  187.1 8.07 2
  190.9 11.84 3
  217.8 3.23 1
  244.8 40.61 11
  261.9 80.30 23
//