ACCESSION: MSBNK-Keio_Univ-KO001914
RECORD_TITLE: 3,3',5-Triiodothyronine; LC-ESI-QQ; MS2; CE:20 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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 650
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udi-0000009000-6506a7a71dab928abfb0
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  126.700 460396.5 17
  127.100 212871.5 8
  190.900 54455.5 2
  214.800 29703.0 1
  350.700 14851.5 1
  448.700 49505.0 2
  470.300 237624.0 9
  478.200 326733.0 12
  479.100 79208.0 3
  505.800 39604.0 1
  521.500 29703.0 1
  523.400 460396.5 17
  577.000 103960.5 4
  588.500 19802.0 1
  590.500 34653.5 1
  633.100 1821784.0 66
  650.200 27623790.0 999
//