ACCESSION: MSBNK-UFZ-WANA2154213166PH
RECORD_TITLE: L-Thyroxine; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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 11.094 min

MS$FOCUSED_ION: BASE_PEAK 777.6963
MS$FOCUSED_ION: PRECURSOR_M/Z 777.694
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7964067.5
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$SPLASH: splash10-00xr-0925000000-2362e5b4b59e6419a1ab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  168.0573 C12H8O+ 1 168.057 2.07
  169.0651 C12H9O+ 1 169.0648 1.61
  197.0601 C13H9O2+ 1 197.0597 1.75
  223.0631 C14H9NO2+ 1 223.0628 1.52
  322.9565 C13H8IO2+ 1 322.9564 0.47
  633.6005 C4I4NO4+ 1 633.6001 0.72
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  168.0573 19878.3 376
  169.0651 32124.5 608
  197.0601 35382.4 670
  223.0631 23423.9 443
  322.9565 52726.8 999
  633.6005 8625.3 163
//