ACCESSION: MSBNK-Keio_Univ-KO009012
RECORD_TITLE: 3-Iodotyrosine; LC-ESI-IT; MS4; m/z: 308/291/164; [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: [MS3] KO009007

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$MASS_SPECTROMETRY: MS_TYPE MS4
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.80/0.75/0.50

MS$FOCUSED_ION: PRECURSOR_M/Z 308/291/164
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-000b-0900000000-7b5ecd0f27a3ed9d67e2
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  119.1 19.58 136
  135.0 6.35 44
  136.0 125.07 870
  146.1 143.67 999
  147.0 24.04 167
  163.0 23.06 160
  164.0 17.31 120
//