ACCESSION: MSBNK-Keio_Univ-KO001915
RECORD_TITLE: 3,3',5-Triiodothyronine; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-0fc0-0700119000-1df6db0e3031eb2739fa
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  72.300 257426.0 35
  126.700 7287136.0 999
  185.600 19802.0 3
  341.600 24752.5 3
  399.300 94059.5 13
  449.300 772278.0 106
  463.300 34653.5 5
  470.400 59406.0 8
  477.800 168317.0 23
  479.000 232673.5 32
  506.200 534654.0 73
  522.100 84158.5 12
  523.100 227723.0 31
  523.300 277228.0 38
  532.500 19802.0 3
  577.000 321782.5 44
  632.500 683169.0 94
  633.000 3881192.0 532
  633.700 49505.0 7
  650.100 4519806.5 620
//