ACCESSION: MSBNK-UFZ-WANA215403B085PH
RECORD_TITLE: L-Thyroxine; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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: 776.686699832
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$LINK: CAS 51-48-9
CH$LINK: CHEBI 58448
CH$LINK: KEGG D08125
CH$LINK: PUBCHEM CID:5819
CH$LINK: INCHIKEY XUIIKFGFIJCVMT-LBPRGKRZSA-N
CH$LINK: CHEMSPIDER 5614
CH$LINK: COMPTOX DTXSID8023214

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-790
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.023 min

MS$FOCUSED_ION: BASE_PEAK 322.0676
MS$FOCUSED_ION: PRECURSOR_M/Z 777.694
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3408372.75
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2

PK$SPLASH: splash10-001i-0000002900-3d3c5d86a2fceb7c2b1f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  350.9746 C14H10INO2+ 1 350.9751 -1.36
  379.9535 C15H9IO4+ 1 379.954 -1.29
  386.8375 C8H5I2O2+ 1 386.8374 0.49
  464.8472 C13H7I2O3+ 1 464.8479 -1.51
  488.8471 C15H7I2O3+ 1 488.8479 -1.71
  576.7636 C13H8I3O2+ 1 576.7653 -2.92
  604.7829 C14H10I3NO2+ 1 604.784 -1.92
  633.762 C15H9I3O4+ 1 633.763 -1.46
  718.6577 C13H7I4O3+ 1 718.6569 1.15
  731.6884 C14H10I4NO2+ 1 731.6885 -0.2
  760.667 C15H9I4O4+ 1 760.6674 -0.59
  777.693 C15H12I4NO4+ 1 777.694 -1.32
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  350.9746 1243.2 6
  379.9535 10193.1 55
  386.8375 1206.4 6
  464.8472 2833.4 15
  488.8471 1247.4 6
  576.7636 2667 14
  604.7829 4829.5 26
  633.762 59834.4 323
  718.6577 6051.9 32
  731.6884 184716.4 999
  760.667 5513.8 29
  777.693 21926.3 118
//