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MassBank Record: MSBNK-Keio_Univ-KO002702

3,5-Diiodo-tyrosine; LC-ESI-QQ; MS2; CE:20 V; [M+H]+

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

ACCESSION: MSBNK-Keio_Univ-KO002702
RECORD_TITLE: 3,5-Diiodo-tyrosine; LC-ESI-QQ; MS2; CE:20 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: L-Diiodotyrosine
CH$NAME: 3,5-Diiodo-L-tyrosine
CH$NAME: 3,5-Diiodotyrosine
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 434
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001r-0017900000-b678ad76193892db31d6
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  81.100 24752.5 17
  146.300 69307.0 47
  173.400 19802.0 13
  187.300 14851.5 10
  205.000 19802.0 13
  261.300 9901.0 7
  262.900 19802.0 13
  284.100 44554.5 30
  290.300 262376.5 178
  301.400 64356.5 44
  302.500 242574.5 165
  375.000 108911.0 74
  388.100 1346536.0 915
  417.300 574258.0 390
  434.300 1470298.5 999
//

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