MassBank Record: KO001245

Home Search Record Index Data Privacy Imprint

3-Iodotyrosine; LC-ESI-QQ; MS2; CE:50 V; [M-H]-

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

ACCESSION: 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$LINK: COMPTOX DTXSID1075353
CH$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: 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.
  56.7 64356.5 12.0
  59.2 128713.0 24.0
  60.1 29703.0 6.0
  71.9 168317.0 31.0
  73.1 64356.5 12.0
  73.9 148515.0 28.0
  75.2 450496.0 84.0
  78.8 297030.0 55.0
  91.0 84158.5 16.0
  92.0 103960.0 19.0
  92.4 59406.0 11.0
  97.1 341584.0 64.0
  102.9 118812.0 22.0
  106.1 39604.0 7.0
  107.3 74257.5 14.0
  114.0 49505.0 9.0
  118.2 19802.0 4.0
  119.2 490100.0 91.0
  119.9 44554.5 8.0
  125.1 44554.5 8.0
  127.0 5356440.0 999.0
  130.6 29703.0 6.0
  131.8 133664.0 25.0
  132.3 14851.5 3.0
  134.1 292080.0 54.0
  146.9 331684.0 62.0
  164.1 559406.0 104.0
  219.2 79208.0 15.0
  233.4 44554.5 8.0
  246.1 49505.0 9.0
  288.5 24752.5 5.0
//