MassBank Record: KO009008

Home Search Record Index Data Privacy Imprint


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) \n
metabolomics-usi visualisation

ACCESSION: KO009008
RECORD_TITLE: 3-Iodotyrosine; LC-ESI-IT; MS3; m/z: 308/262; [M+H]+
DATE: 2011.12.05 (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$LINK: KEGG C02515 CH$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 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 //