ACCESSION: MSBNK-Athens_Univ-AU274306
RECORD_TITLE: L-Thyroxine; LC-ESI-QTOF; MS2; CE: Ramp 31.4-47.1 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2743

CH$NAME: L-Thyroxine
CH$NAME: Levothyroxine
CH$NAME: (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₁I₄NO₄
CH$EXACT_MASS: 776.6866998
CH$SMILES: N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O
CH$IUPAC: InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1
CH$LINK: CAS 51-49-0
CH$LINK: CHEBI 18332
CH$LINK: KEGG C01829
CH$LINK: PUBCHEM CID:5819
CH$LINK: INCHIKEY XUIIKFGFIJCVMT-LBPRGKRZSA-N
CH$LINK: CHEMSPIDER 5614
CH$LINK: COMPTOX DTXSID8023214

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 31.4-47.1 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.394 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 266.0956
MS$FOCUSED_ION: PRECURSOR_M/Z 777.694
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-001i-0005014900-dfb6ca2a6a515596f377
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  323.965 C13H9IO2+ 2 323.9642 2.43
  350.9754 C14H10INO2+ 1 350.9751 0.84
  379.9523 C15H9IO4+ 1 379.954 -4.63
  576.7651 C13H8I3O2+ 3 576.7653 -0.3
  604.7811 C14H10I3NO2+ 1 604.784 -4.8
  633.774 C15H9I3O4+ 2 633.763 17.37
  731.6904 C14H10I4NO2+ 2 731.6885 2.54
  732.6928 C13[13]CH10I4NO2+ 1 732.6924 0.49
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  323.965 360 186
  350.9754 516 267
  379.9523 432 224
  576.7651 308 159
  604.7811 732 380
  633.774 328 170
  731.6904 1924 999
  732.6928 320 166
//