ACCESSION: MSBNK-Antwerp_Univ-METOX_N109726_9C9C
RECORD_TITLE: Thyroxine; LC-ESI-QTOF; MS2; CE: 40eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1676
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.188 min
AC$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$FOCUSED_ION: BASE_PEAK 255.2324
MS$FOCUSED_ION: PRECURSOR_M/Z 775.6794
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 178321
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$SPLASH: splash10-004i-0900010000-a4fbcaef7d38a930cf37
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0081 C2H2NO2- 1 72.0091 -13.66
  119.0596 C4H9NO3- 1 119.0588 6.89
  126.9038 I- 1 126.905 -9.51
  204.9145 C5H2IO- 1 204.9156 -5.23
  253.8041 I2- 1 253.8095 -21.17
  277.9499 C11H5IN- 2 277.9472 9.67
  279.8989 C10HIO2- 1 279.9027 -13.58
  292.9431 C12H6IO- 1 292.9469 -12.79
  304.9709 C13H8IN- 2 304.9707 0.72
  334.9527 C14H8IO2- 2 334.9575 -14.22
  344.8221 C6H3I2O- 2 344.8279 -16.77
  359.8134 C6H2I2O2- 1 359.815 -4.26
  359.8673 C4H10I2O3- 3 359.8725 -14.33
  370.8414 C8H5I2O- 1 370.8435 -5.65
  384.8183 C8H3I2O2- 2 384.8228 -11.66
  447.844 C13H6I2O2- 3 447.8463 -5.16
  448.8565 C13H7I2O2- 2 448.8541 5.25
  461.8548 C13H6I2NO2- 2 461.8493 11.85
  462.858 C13H7I2NO2- 1 462.8572 1.79
  475.8504 C14H6I2O3- 1 475.8412 19.33
  476.8685 C14H9I2NO2- 1 476.8728 -9.02
  485.7027 C6HI3O2- 1 485.7116 -18.38
  501.8413 C15H6I2NO3- 1 501.8443 -5.87
  504.836 C14H5I2NO4- 2 504.8314 9.26
  560.7307 C12H4I3O2- 3 560.7351 -7.87
  573.7383 C13H5I3O2- 3 573.7429 -8.02
  574.7487 C13H6I3O2- 3 574.7507 -3.61
  575.7591 C13H7I3O2- 3 575.7586 0.93
  576.7013 C15I3O- 3 576.7089 -13.16
  586.7518 C14H6I3O2- 3 586.7507 1.73
  588.7651 C14H8I3O2- 3 588.7664 -2.16
  589.7645 C13H7I3NO2- 2 589.7616 4.77
  602.7364 C13H4I3NO3- 2 602.7331 5.44
  603.7592 C14H7I3O3- 1 603.7535 9.51
  604.7865 C14H10I3NO2- 1 604.7851 2.2
  631.744 C15H7I3O4- 2 631.7484 -7.04
  647.7607 C15H9I3NO4- 1 647.7671 -9.98
  680.6545 C14H5I4- 4 680.6576 -4.56
  701.6456 C12H4I4NO2- 2 701.6426 4.17
  702.6564 C12H5I4NO2- 3 702.6505 8.49
  730.6563 C14H7I4O3- 2 730.658 -2.23
  731.6447 C13H6I4NO3- 2 731.6532 -11.62
  758.6431 C14H5I4NO4- 2 758.6403 3.66
  775.6823 C15H10I4NO4- 1 775.6794 3.73
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  72.0081 360.5 13
  119.0596 41.5 1
  126.9038 26384.5 999
  204.9145 88.5 3
  253.8041 112 4
  277.9499 36 1
  279.8989 76 2
  292.9431 225.7 8
  304.9709 97.7 3
  334.9527 70.3 2
  344.8221 46.4 1
  359.8134 593.2 22
  359.8673 37.1 1
  370.8414 105.3 3
  384.8183 42.4 1
  447.844 408.4 15
  448.8565 37.9 1
  461.8548 376.7 14
  462.858 72.5 2
  475.8504 127.5 4
  476.8685 267.4 10
  485.7027 95.8 3
  501.8413 78 2
  504.836 67.3 2
  560.7307 103.7 3
  573.7383 157.5 5
  574.7487 3879.5 146
  575.7591 394.9 14
  576.7013 34.9 1
  586.7518 60.2 2
  588.7651 705.6 26
  589.7645 84.5 3
  602.7364 100.2 3
  603.7592 196.5 7
  604.7865 77 2
  631.744 124.6 4
  647.7607 33.2 1
  680.6545 30.4 1
  701.6456 91.2 3
  702.6564 135.5 5
  730.6563 187.7 7
  731.6447 102.4 3
  758.6431 194.7 7
  775.6823 31.7 1
//