MassBank Record: KO002701



 3,5-Diiodo-tyrosine; LC-ESI-QQ; MS2; CE:10 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO002701
RECORD_TITLE: 3,5-Diiodo-tyrosine; LC-ESI-QQ; MS2; CE:10 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
AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 434 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-001i-0000900000-22bf410c5cb442851336 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 113.800 9901.0 1 133.700 19802.0 3 145.900 54455.5 7 217.600 44554.5 6 218.200 64356.5 8 226.000 44554.5 6 251.300 19802.0 3 263.200 39604.0 5 264.000 29703.0 4 283.100 19802.0 3 302.300 49505.0 6 305.000 19802.0 3 319.500 207921.0 27 342.200 24752.5 3 352.200 19802.0 3 355.600 14851.5 2 357.700 24752.5 3 367.000 19802.0 3 374.000 69307.0 9 381.500 148515.0 19 388.300 198020.0 26 390.300 24752.5 3 399.200 24752.5 3 412.800 29703.0 4 417.400 321782.5 42 434.200 7693077.0 999 //