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MassBank Record: KO000617

3,5-Diiodo-tyrosine; LC-ESI-QQ; MS2; CE:40 V; [M-H]-

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

ACCESSION: KO000617
RECORD_TITLE: 3,5-Diiodo-tyrosine; LC-ESI-QQ; MS2; CE:40 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID D056

CH$NAME: 3,5-Diiodo-tyrosine
CH$NAME: 3,5-Diiodotyrosine
CH$NAME: L-Diiodotyrosine
CH$NAME: 3,5-Diiodo-L-tyrosine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H9I2NO3
CH$EXACT_MASS: 432.86718
CH$SMILES: OC(=O)[C@@H](N)Cc(c1)cc(I)c(O)c(I)1
CH$IUPAC: InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1
CH$LINK: CAS 300-39-0 66-02-4
CH$LINK: CHEBI 15768
CH$LINK: CHEMPDB TYI
CH$LINK: KEGG C01060
CH$LINK: PUBCHEM SID:4299
CH$LINK: INCHIKEY NYPYHUZRZVSYKL-ZETCQYMHSA-N
CH$LINK: COMPTOX DTXSID0048680

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 432
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-0911000000-7b8269ff37ddf87ca91e
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  96.800 39604.0 16
  125.500 14851.5 6
  126.800 2435646.0 999
  245.100 168317.0 69
  260.000 113861.5 47
  260.600 24752.5 10
  344.700 64356.5 26
  357.800 59406.0 24
  358.500 44554.5 18
  370.900 356436.0 146
  431.700 29703.0 12
//

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