ACCESSION: MSBNK-UFZ-WANA215405070APH
RECORD_TITLE: L-Thyroxine; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-0f89-0007006900-ab3d00abad62e0c9e9a9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  350.9755 C14H10INO2+ 1 350.9751 1.33
  358.8427 C7H5I2O+ 1 358.8424 0.83
  379.9544 C15H9IO4+ 1 379.954 1.04
  464.8482 C13H7I2O3+ 1 464.8479 0.66
  488.8472 C15H7I2O3+ 1 488.8479 -1.4
  506.8582 C15H9I2O4+ 1 506.8585 -0.51
  576.7654 C13H8I3O2+ 1 576.7653 0.26
  604.784 C14H10I3NO2+ 1 604.784 -0.1
  633.7631 C15H9I3O4+ 1 633.763 0.27
  718.6596 C13H7I4O3+ 1 718.6569 3.78
  731.6895 C14H10I4NO2+ 1 731.6885 1.39
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  350.9755 53944.7 446
  358.8427 1748.9 14
  379.9544 51758.4 428
  464.8482 4211.5 34
  488.8472 4175.7 34
  506.8582 4635.1 38
  576.7654 8994 74
  604.784 71671 592
  633.7631 21813 180
  718.6596 6622.4 54
  731.6895 120751.1 999
//