ACCESSION: MSBNK-Antwerp_Univ-METOX_N109726_B8BB
RECORD_TITLE: Thyroxine; LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1514
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.170 min
AC$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$FOCUSED_ION: BASE_PEAK 255.2331
MS$FOCUSED_ION: PRECURSOR_M/Z 775.6794
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 205476
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$SPLASH: splash10-004i-0900023700-3492365c508c73f7e4d7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  126.9045 I- 1 126.905 -3.87
  156.0227 C10H4O2- 1 156.0217 6.42
  253.8129 I2- 1 253.8095 13.23
  347.9488 C14H7INO2- 1 347.9527 -11.11
  358.8084 C6HI2O2- 2 358.8071 3.44
  359.8129 C6H2I2O2- 1 359.815 -5.8
  421.8306 C11H4I2O2- 2 421.8306 -0.17
  447.837 C12H4I2NO2- 2 447.8337 7.46
  461.8569 C14H8I2O2- 2 461.8619 -10.96
  466.7301 C7H2I3- 2 466.7296 1.09
  475.8737 C15H10I2O2- 2 475.8776 -8.12
  476.8724 C14H9I2NO2- 1 476.8728 -0.88
  485.7165 C2H3I3NO4- 2 485.7202 -7.63
  531.7584 C11H5I3N- 3 531.7562 4.16
  560.7327 C12H4I3O2- 3 560.7351 -4.23
  574.7502 C13H6I3O2- 3 574.7507 -0.98
  575.7559 C13H7I3O2- 3 575.7586 -4.62
  576.7086 C15I3O- 2 576.7089 -0.48
  576.7755 C9H10I3NO4- 2 576.775 1.04
  579.7764 C12H9I3NO2- 1 579.7773 -1.48
  588.7659 C14H8I3O2- 3 588.7664 -0.91
  602.7656 C14H8I3NO2- 1 602.7695 -6.43
  603.7766 C14H9I3NO2- 1 603.7773 -1.14
  604.7828 C14H10I3NO2- 1 604.7851 -3.88
  631.7444 C15H7I3O4- 2 631.7484 -6.36
  632.7547 C15H8I3O4- 2 632.7562 -2.41
  647.7617 C15H9I3NO4- 1 647.7671 -8.38
  648.7735 C15H10I3NO4- 1 648.775 -2.2
  701.6483 C12H4I4NO2- 3 701.6426 8.1
  702.6607 C13H7I4O2- 3 702.663 -3.31
  703.6494 C12H6I4NO2- 3 703.6583 -12.59
  714.6528 C13H5I4NO2- 2 714.6505 3.26
  730.6594 C14H7I4O3- 2 730.658 1.98
  731.6415 C13H6I4NO3- 2 731.6532 -16.05
  758.6509 C15H7I4O4- 2 758.6529 -2.58
  759.6633 C15H8I4O4- 2 759.6607 3.47
  761.6747 C15H10I4O4- 2 761.6763 -2.18
  775.6773 C15H10I4NO4- 1 775.6794 -2.77
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  126.9045 14135.1 999
  156.0227 65.6 4
  253.8129 84.4 5
  347.9488 73.7 5
  358.8084 112.9 7
  359.8129 271 19
  421.8306 26.3 1
  447.837 72.9 5
  461.8569 308.3 21
  466.7301 226.5 16
  475.8737 152.8 10
  476.8724 665.3 47
  485.7165 36 2
  531.7584 17 1
  560.7327 73.5 5
  574.7502 2118.2 149
  575.7559 412.2 29
  576.7086 65.1 4
  576.7755 42 2
  579.7764 55.8 3
  588.7659 1176 83
  602.7656 122.5 8
  603.7766 1029.5 72
  604.7828 2913.4 205
  631.7444 647.1 45
  632.7547 52 3
  647.7617 75 5
  648.7735 691.3 48
  701.6483 81.2 5
  702.6607 511.8 36
  703.6494 91.9 6
  714.6528 238.7 16
  730.6594 308.9 21
  731.6415 72.4 5
  758.6509 3887.5 274
  759.6633 233.1 16
  761.6747 41.1 2
  775.6773 6452.5 456
//