ACCESSION: MSBNK-Keio_Univ-KO004161
RECORD_TITLE: 3,3',5-Triiodothyronine; 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 T040

CH$NAME: 3,3',5-Triiodothyronine
CH$NAME: L-3,5,3'-Triiodothyronine
CH$NAME: 3,5,3'-Triiodo-L-thyronine
CH$NAME: Triiodothyronine
CH$NAME: 3,3'5-Triiodo-L-thyronine
CH$NAME: Liothyronine
CH$NAME: 3,5,3'-Triiodothyronine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₅H₁₂I₃NO₄
CH$EXACT_MASS: 650.79004
CH$SMILES: OC(=O)[C@@H](N)Cc(c1)cc(I)c(Oc(c2)cc(I)c(O)c2)c(I)1
CH$IUPAC: InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
CH$LINK: CAS 6893-02-3
CH$LINK: CHEBI 18258
CH$LINK: CHEMPDB T3
CH$LINK: KEGG C02465
CH$LINK: NIKKAJI J85.948F
CH$LINK: PUBCHEM SID:5481
CH$LINK: INCHIKEY AUYYCJSJGJYCDS-LBPRGKRZSA-N
CH$LINK: COMPTOX DTXSID8023216

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$FOCUSED_ION: PRECURSOR_M/Z 652
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-056r-0021915000-6f3810619f383bce651a
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  117.000 19802.0 15
  147.400 19802.0 15
  159.700 14851.5 12
  197.300 54455.5 42
  198.200 69307.0 54
  210.400 29703.0 23
  224.500 108911.0 85
  225.400 158416.0 123
  226.100 69307.0 54
  233.200 54455.5 42
  254.400 138614.0 108
  287.100 84158.5 66
  287.400 29703.0 23
  288.200 19802.0 15
  307.600 9901.0 8
  323.500 49505.0 39
  325.200 118812.0 93
  334.300 14851.5 12
  335.100 24752.5 19
  350.700 44554.5 35
  352.700 59406.0 46
  358.800 14851.5 12
  363.100 34653.5 27
  380.800 14851.5 12
  386.500 19802.0 15
  438.200 59406.0 46
  448.700 39604.0 31
  451.000 232673.5 181
  451.600 188119.0 147
  462.600 69307.0 54
  463.000 64356.5 50
  463.600 39604.0 31
  465.900 94059.5 73
  466.300 108911.0 85
  478.600 202970.5 158
  479.100 1009902.0 787
  507.800 79208.0 62
  508.300 74257.5 58
  592.700 247525.0 193
  605.300 79208.0 62
  606.000 1282179.5 999
//