MassBank Record: KO001245



 3-Iodotyrosine; LC-ESI-QQ; MS2; CE:50 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001245
RECORD_TITLE: 3-Iodotyrosine; LC-ESI-QQ; MS2; CE:50 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 I050

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$LINK: PUBCHEM SID:5525
AC$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 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 306 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-004i-2900000000-fffc0c2d97089650aada PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 56.700 64356.5 12 59.200 128713.0 24 60.100 29703.0 6 71.900 168317.0 31 73.100 64356.5 12 73.900 148515.0 28 75.200 450495.5 84 78.800 297030.0 55 91.000 84158.5 16 92.000 103960.5 19 92.400 59406.0 11 97.100 341584.5 64 102.900 118812.0 22 106.100 39604.0 7 107.300 74257.5 14 114.000 49505.0 9 118.200 19802.0 4 119.200 490099.5 91 119.900 44554.5 8 125.100 44554.5 8 127.000 5356441.0 999 130.600 29703.0 6 131.800 133663.5 25 132.300 14851.5 3 134.100 292079.5 54 146.900 331683.5 62 164.100 559406.5 104 219.200 79208.0 15 233.400 44554.5 8 246.100 49505.0 9 288.500 24752.5 5 //