MassBank Record: KO003230

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3-Iodotyrosine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO003230
RECORD_TITLE: 3-Iodotyrosine; LC-ESI-QQ; MS2; CE:40 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$EXACT_MASS: 306.970540000000028157955966889858245849609375
CH$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 40 V

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

PK$SPLASH: splash10-000i-1920000000-8e40ba504d905aa7a528
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  39.300 19802.0 12
  56.900 24752.5 15
  63.200 39604.0 23
  69.200 54455.5 32
  72.900 74257.5 44
  80.900 24752.5 15
  91.700 19802.0 12
  94.000 480198.5 283
  105.900 34653.5 20
  106.900 108911.0 64
  108.000 143564.5 85
  117.000 14851.5 9
  118.100 475248.0 280
  120.300 168317.0 99
  122.300 24752.5 15
  134.300 356436.0 210
  135.000 1693071.0 999
  135.800 44554.5 26
  143.100 39604.0 23
  146.100 79208.0 47
  149.700 19802.0 12
  163.200 64356.5 38
  164.400 188119.0 111
  174.100 19802.0 12
  245.000 103960.5 61
  249.400 376238.0 222
  262.100 306931.0 181
  273.100 29703.0 18
//