ACCESSION: MSBNK-Keio_Univ-KO003227
RECORD_TITLE: 3-Iodotyrosine; 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 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 10 V

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

PK$SPLASH: splash10-0a4i-0329000000-4661bbbb554216fcc871
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  86.000 14851.5 1
  100.200 14851.5 1
  141.100 19802.0 2
  142.800 1564358.0 155
  160.800 84158.5 8
  161.400 19802.0 2
  170.400 79208.0 8
  171.200 54455.5 5
  174.300 123762.5 12
  179.200 69307.0 7
  182.000 24752.5 2
  187.000 123762.5 12
  188.300 1980200.0 197
  192.400 34653.5 3
  194.900 19802.0 2
  205.400 29703.0 3
  206.000 9901.0 1
  210.200 212871.5 21
  218.100 24752.5 2
  226.300 94059.5 9
  231.900 39604.0 4
  232.500 9901.0 1
  239.300 14851.5 1
  240.500 99010.0 10
  248.500 113861.5 11
  250.200 623763.0 62
  262.400 470297.5 47
  263.800 59406.0 6
  273.500 54455.5 5
  276.500 84158.5 8
  291.300 732674.0 73
  308.300 10054465.5 999
//