ACCESSION: MSBNK-Keio_Univ-KO003228
RECORD_TITLE: 3-Iodotyrosine; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-03dl-0591000000-5651b5bb6f5f060da97a
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  56.900 14851.5 6
  73.300 113861.5 42
  82.700 39604.0 15
  100.700 89109.0 33
  105.200 84158.5 31
  110.900 14851.5 6
  118.200 64356.5 24
  120.100 34653.5 13
  127.100 34653.5 13
  135.300 113861.5 42
  143.100 1326734.0 493
  156.800 14851.5 6
  160.800 84158.5 31
  162.300 29703.0 11
  163.000 29703.0 11
  164.200 420792.5 156
  165.900 24752.5 9
  170.300 49505.0 18
  171.200 19802.0 7
  174.400 108911.0 40
  176.500 29703.0 11
  179.200 108911.0 40
  187.200 44554.5 17
  188.300 995050.5 370
  193.000 24752.5 9
  195.100 14851.5 6
  203.900 49505.0 18
  210.100 306931.0 114
  218.100 19802.0 7
  220.700 9901.0 4
  226.300 143564.5 53
  232.500 118812.0 44
  240.200 113861.5 42
  245.400 89109.0 33
  247.600 24752.5 9
  249.100 564357.0 210
  250.500 193069.5 72
  262.100 2688121.5 999
  264.000 24752.5 9
  273.700 128713.0 48
  291.200 1589110.5 591
  308.200 757426.5 281
//