ACCESSION: MSBNK-Keio_Univ-KO003231
RECORD_TITLE: 3-Iodotyrosine; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-05n3-3900000000-368aad6dbdcc312ac3df
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  55.200 19802.0 41
  62.700 24752.5 51
  68.900 34653.5 71
  72.700 39604.0 82
  79.100 34653.5 71
  89.900 49505.0 102
  91.200 39604.0 82
  92.200 24752.5 51
  94.200 346535.0 714
  100.400 19802.0 41
  106.100 64356.5 133
  107.400 212871.5 438
  108.300 99010.0 204
  118.100 336634.0 693
  119.000 34653.5 71
  120.200 118812.0 245
  121.000 44554.5 92
  121.400 44554.5 92
  134.200 227723.0 469
  135.100 485149.0 999
  163.200 54455.5 112
  247.900 14851.5 31
  261.900 29703.0 61
//