ACCESSION: 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$LINK: COMPTOX DTXSID1075353
CH$LINK: INCHIKEY UQTZMGFTRHFAAM-ZETCQYMHSA-N
CH$LINK: KEGG C02515
CH$LINK: NIKKAJI J4.880A
CH$LINK: PUBCHEM SID:5525

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.
  55.2 19802.0 41.0
  62.7 24752.5 51.0
  68.9 34653.5 71.0
  72.7 39604.0 82.0
  79.1 34653.5 71.0
  89.9 49505.0 102.0
  91.2 39604.0 82.0
  92.2 24752.5 51.0
  94.2 346535.0 714.0
  100.4 19802.0 41.0
  106.1 64356.5 133.0
  107.4 212872.0 438.0
  108.3 99010.0 204.0
  118.1 336634.0 693.0
  119.0 34653.5 71.0
  120.2 118812.0 245.0
  121.0 44554.5 92.0
  121.4 44554.5 92.0
  134.2 227723.0 469.0
  135.1 485149.0 999.0
  163.2 54455.5 112.0
  247.9 14851.5 31.0
  261.9 29703.0 61.0
//

Formula		m/z