ACCESSION: MSBNK-Keio_Univ-KO001245
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V

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

PK$SPLASH: splash10-004i-2900000000-fffc0c2d97089650aada
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  56.700 64356.5 12
  59.200 128713.0 24
  60.100 29703.0 6
  71.900 168317.0 31
  73.100 64356.5 12
  73.900 148515.0 28
  75.200 450495.5 84
  78.800 297030.0 55
  91.000 84158.5 16
  92.000 103960.5 19
  92.400 59406.0 11
  97.100 341584.5 64
  102.900 118812.0 22
  106.100 39604.0 7
  107.300 74257.5 14
  114.000 49505.0 9
  118.200 19802.0 4
  119.200 490099.5 91
  119.900 44554.5 8
  125.100 44554.5 8
  127.000 5356441.0 999
  130.600 29703.0 6
  131.800 133663.5 25
  132.300 14851.5 3
  134.100 292079.5 54
  146.900 331683.5 62
  164.100 559406.5 104
  219.200 79208.0 15
  233.400 44554.5 8
  246.100 49505.0 9
  288.500 24752.5 5
//