MassBank Record: KO001916



 3,3',5-Triiodothyronine; LC-ESI-QQ; MS2; CE:40 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001916
RECORD_TITLE: 3,3',5-Triiodothyronine; LC-ESI-QQ; MS2; CE:40 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
AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 650 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-004i-0900000000-973fc871534b19242cc8 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 72.100 980199.0 65 126.800 14955460.5 999 128.000 44554.5 3 186.300 44554.5 3 191.000 34653.5 2 191.800 19802.0 1 253.700 14851.5 1 322.100 24752.5 2 351.000 89109.0 6 351.400 44554.5 3 398.900 79208.0 5 410.200 14851.5 1 424.100 9901.0 1 436.200 14851.5 1 448.800 1346536.0 90 462.000 34653.5 2 462.400 34653.5 2 477.400 29703.0 2 479.000 34653.5 2 506.100 797030.5 53 522.300 69307.0 5 576.600 74257.5 5 632.900 1222773.5 82 650.000 267327.0 18 //