MassBank Record: KO001914



 3,3',5-Triiodothyronine; LC-ESI-QQ; MS2; CE:20 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001914
RECORD_TITLE: 3,3',5-Triiodothyronine; LC-ESI-QQ; MS2; CE:20 V; [M-H]-
DATE: 2016.01.19 (2007.07.07, 2011.05.10)
AUTHORS: Kakazu YInstitute for Advanced Biosciences, Keio Univ., Horai HInstitute for Advanced Biosciences, Keio Univ., 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 //

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