MassBank Record: KO009007

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3-Iodotyrosine; LC-ESI-IT; MS3; m/z: 308/291; [M+H]+

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

ACCESSION: KO009007
RECORD_TITLE: 3-Iodotyrosine; LC-ESI-IT; MS3; m/z: 308/291; [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 0.80/0.75

MS$FOCUSED_ION: PRECURSOR_M/Z 308/291
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-03ka-0790000000-ed59bbe7e20256d8ad06
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  89.1 22.64 3
  90.1 16.21 2
  91.2 7.50 1
  94.1 40.64 5
  101.1 8.93 1
  107.2 46.93 6
  108.1 2.86 1
  118.0 546.91 66
  119.1 69.28 8
  120.0 55.50 7
  121.0 26.86 3
  135.1 154.50 19
  136.0 319.42 39
  146.0 760.49 92
  147.0 72.64 9
  149.1 2.29 1
  153.8 2.00 1
  163.0 528.56 64
  164.0 8263.88 999
  165.1 15.79 2
  166.5 8.14 1
  183.4 3.64 1
  186.1 4.86 1
  186.9 2.29 1
  188.2 2.29 1
  203.0 1.93 1
  216.7 5.36 1
  228.9 5.93 1
  238.1 1.00 1
  244.1 2.21 1
  244.9 2091.10 253
  246.9 24.93 3
  248.0 3.36 1
  248.9 5370.42 649
  257.1 2.21 1
  262.9 15.36 2
  266.9 14.14 2
  272.0 6.71 1
  272.9 4866.74 588
  273.6 6.14 1
  274.3 10.78 1
  275.2 10.29 1
  276.0 2.00 1
  290.1 20.50 2
  290.9 18.71 2
  308.2 4.43 1
  349.9 7.71 1
//