ACCESSION: MSBNK-Keio_Univ-KO003229
RECORD_TITLE: 3-Iodotyrosine; 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 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$LINK: PUBCHEM SID:5525
CH$LINK: INCHIKEY UQTZMGFTRHFAAM-ZETCQYMHSA-N
CH$LINK: COMPTOX DTXSID1075353

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 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 308
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03dr-1980000000-8d3debcc711599d33c94
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  68.800 34653.5 25
  73.300 118812.0 86
  74.300 19802.0 14
  93.800 178218.0 129
  99.000 24752.5 18
  100.900 69307.0 50
  104.900 128713.0 93
  107.100 29703.0 21
  108.000 49505.0 36
  118.400 242574.5 175
  118.900 24752.5 18
  120.200 128713.0 93
  122.300 14851.5 11
  134.200 69307.0 50
  135.100 1222773.5 884
  135.600 14851.5 11
  143.200 450495.5 326
  146.800 24752.5 18
  149.700 34653.5 25
  161.200 64356.5 47
  163.500 74257.5 54
  164.200 450495.5 326
  175.600 14851.5 11
  188.300 103960.5 75
  210.200 163366.5 118
  245.400 138614.0 100
  249.100 841585.0 609
  262.100 1381189.5 999
  273.000 212871.5 154
  291.400 193069.5 140
//