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$EXACT_MASS: 306.97054
CH$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$LINK: COMPTOX DTXSID1075353
CH$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 22.639999389648438 3.0
  90.1 16.209999084472656 2.0
  91.2 7.5 1.0
  94.1 40.63999938964844 5.0
  101.1 8.930000305175781 1.0
  107.2 46.93000030517578 6.0
  108.1 2.859999895095825 1.0
  118.0 546.9099731445312 66.0
  119.1 69.27999877929688 8.0
  120.0 55.5 7.0
  121.0 26.860000610351562 3.0
  135.1 154.5 19.0
  136.0 319.4200134277344 39.0
  146.0 760.489990234375 92.0
  147.0 72.63999938964844 9.0
  149.1 2.2899999618530273 1.0
  153.8 2.0 1.0
  163.0 528.5599975585938 64.0
  164.0 8263.8798828125 999.0
  165.1 15.789999961853027 2.0
  166.5 8.140000343322754 1.0
  183.4 3.640000104904175 1.0
  186.1 4.860000133514404 1.0
  186.9 2.2899999618530273 1.0
  188.2 2.2899999618530273 1.0
  203.0 1.9299999475479126 1.0
  216.7 5.360000133514404 1.0
  228.9 5.929999828338623 1.0
  238.1 1.0 1.0
  244.1 2.2100000381469727 1.0
  244.9 2091.10009765625 253.0
  246.9 24.93000030517578 3.0
  248.0 3.359999895095825 1.0
  248.9 5370.419921875 649.0
  257.1 2.2100000381469727 1.0
  262.9 15.359999656677246 2.0
  266.9 14.140000343322754 2.0
  272.0 6.710000038146973 1.0
  272.9 4866.740234375 588.0
  273.6 6.139999866485596 1.0
  274.3 10.779999732971191 1.0
  275.2 10.289999961853027 1.0
  276.0 2.0 1.0
  290.1 20.5 2.0
  290.9 18.709999084472656 2.0
  308.2 4.429999828338623 1.0
  349.9 7.710000038146973 1.0
//