MassBank Record: KO000616



 3,5-Diiodo-tyrosine; LC-ESI-QQ; MS2; CE:30 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000616
RECORD_TITLE: 3,5-Diiodo-tyrosine; LC-ESI-QQ; MS2; CE:30 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
AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 432 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-004i-0922200000-9937df05a2005a9dccdc PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 58.800 39604.0 17 97.200 29703.0 13 126.800 2331685.5 999 223.900 14851.5 6 244.800 99010.0 42 260.300 524753.0 225 260.700 94059.5 40 311.900 9901.0 4 345.300 64356.5 28 358.000 118812.0 51 371.000 425743.0 182 415.000 39604.0 17 432.100 262376.5 112 432.500 227723.0 98 //