ACCESSION: MSBNK-Keio_Univ-KO001242
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

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

PK$SPLASH: splash10-056r-0923000000-f702b07a620f77aeef9f
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  58.800 118812.0 15
  71.600 59406.0 8
  74.900 54455.5 7
  96.900 346535.0 44
  119.100 1821784.0 231
  126.800 7891097.0 999
  131.800 94059.5 12
  133.900 717822.5 91
  135.100 193069.5 24
  141.100 366337.0 46
  142.000 267327.0 34
  146.000 39604.0 5
  146.600 44554.5 6
  164.000 1198021.0 152
  178.300 455446.0 58
  185.800 64356.5 8
  188.200 470297.5 60
  204.000 490099.5 62
  218.800 133663.5 17
  223.000 59406.0 8
  223.900 79208.0 10
  224.200 292079.5 37
  228.400 39604.0 5
  231.800 138614.0 18
  232.700 14851.5 2
  244.000 94059.5 12
  245.400 371287.5 47
  246.200 460396.5 58
  262.100 133663.5 17
  268.100 54455.5 7
  289.300 712872.0 90
  306.300 5470302.5 693
//