ACCESSION: MSBNK-Antwerp_Univ-METOX_N109726_9CB7
RECORD_TITLE: Thyroxine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]-
DATE: 2022.04.09
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1097

CH$NAME: Thyroxine
CH$NAME: Levothyroxine
CH$NAME: (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₅H₁₁I₄NO₄
CH$EXACT_MASS: 776.6867
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

AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 72-1662
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.189 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 255.2328
MS$FOCUSED_ION: PRECURSOR_M/Z 775.6794
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 349693
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 3.5.2.1

PK$SPLASH: splash10-004i-0100001900-d3cd97047b61bb2e3134
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0088 C2H2NO2- 1 72.0091 -3.57
  126.9039 I- 1 126.905 -9.16
  130.9386 H4I- 1 130.9363 17.05
  133.9628 H7I- 1 133.9598 22.08
  253.8097 I2- 1 253.8095 0.81
  258.9109 C7H2INO2- 2 258.9136 -10.46
  333.9437 C14H7IO2- 2 333.9496 -17.65
  337.7912 C3I2O3- 1 337.7942 -9.06
  349.9648 C14H9INO2- 1 349.9684 -10.24
  359.8074 C5I2NO2- 2 359.8024 13.92
  386.8109 C11HI2- 2 386.8173 -16.69
  475.8627 C14H8I2NO2- 1 475.865 -4.73
  476.872 C14H9I2NO2- 1 476.8728 -1.64
  514.7631 C4H8I3NO4- 4 514.7593 7.39
  561.7355 C11H3I3NO2- 3 561.7303 9.2
  574.7471 C13H6I3O2- 3 574.7507 -6.27
  575.7569 C13H7I3O2- 3 575.7586 -2.98
  587.7532 C14H7I3O2- 3 587.7586 -9.12
  588.7614 C14H8I3O2- 3 588.7664 -8.56
  589.7488 C13H5I3O3- 2 589.7378 18.62
  591.6943 C5H10I4N- 3 591.6998 -9.25
  603.7747 C14H9I3NO2- 1 603.7773 -4.24
  604.7834 C14H10I3NO2- 1 604.7851 -2.89
  630.7647 C15H8I3NO3- 1 630.7644 0.54
  631.7431 C15H7I3O4- 2 631.7484 -8.45
  647.7608 C15H9I3NO4- 1 647.7671 -9.77
  648.769 C15H10I3NO4- 1 648.775 -9.23
  702.666 C13H7I4O2- 3 702.663 4.2
  714.6633 C14H7I4O2- 3 714.663 0.32
  730.6484 C13H5I4NO3- 2 730.6454 4.08
  758.6511 C15H7I4O4- 2 758.6529 -2.32
  759.6493 C14H6I4NO4- 2 759.6481 1.52
  775.6775 C15H10I4NO4- 1 775.6794 -2.48
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  72.0088 428 12
  126.9039 6201.9 184
  130.9386 49.1 1
  133.9628 55.6 1
  253.8097 281.8 8
  258.9109 48.4 1
  333.9437 119 3
  337.7912 56.7 1
  349.9648 52.6 1
  359.8074 58.4 1
  386.8109 49.2 1
  475.8627 240.1 7
  476.872 340.8 10
  514.7631 50.7 1
  561.7355 71 2
  574.7471 1104.7 32
  575.7569 216.3 6
  587.7532 52 1
  588.7614 474.4 14
  589.7488 134.7 4
  591.6943 39.2 1
  603.7747 2207 65
  604.7834 4235.5 126
  630.7647 171.7 5
  631.7431 181.7 5
  647.7608 99.5 2
  648.769 895.3 26
  702.666 467.7 13
  714.6633 86.2 2
  730.6484 172.7 5
  758.6511 3081.1 91
  759.6493 154.4 4
  775.6775 33567.6 999
//