ACCESSION: MSBNK-Keio_Univ-KO001243
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 306
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-1900000000-151c357f1c3d1af4b168
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  57.400 19802.0 3
  59.300 188119.0 25
  72.000 123762.5 16
  73.900 74257.5 10
  75.100 465347.0 61
  79.000 138614.0 18
  91.100 89109.0 12
  92.400 49505.0 7
  97.300 534654.0 70
  102.700 29703.0 4
  107.100 64356.5 8
  111.700 34653.5 5
  118.800 1123763.5 148
  119.900 89109.0 12
  126.700 7584166.0 999
  131.900 267327.0 35
  133.900 861387.0 113
  140.800 128713.0 17
  141.700 118812.0 16
  147.100 292079.5 38
  163.900 1272278.5 168
  166.300 19802.0 3
  178.000 138614.0 18
  186.100 103960.5 14
  187.900 188119.0 25
  204.500 178218.0 23
  219.200 282178.5 37
  224.200 39604.0 5
  231.800 113861.5 15
  245.200 311881.5 41
  246.500 39604.0 5
  289.100 331683.5 44
  306.100 222772.5 29
//