ACCESSION: MSBNK-Keio_Univ-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
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 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
//