ACCESSION: MSBNK-Antwerp_Univ-METOX_N105626_9CB7
RECORD_TITLE: Liothyronine; 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 1056

CH$NAME: Liothyronine
CH$NAME: (2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₅H₁₂I₃NO₄
CH$EXACT_MASS: 650.7901
CH$SMILES: N[C@@H](CC1=CC(I)=C(OC2=CC=C(O)C(I)=C2)C(I)=C1)C(O)=O
CH$IUPAC: InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
CH$LINK: CAS 5714-08-9
CH$LINK: CHEBI 18258
CH$LINK: KEGG D08128
CH$LINK: PUBCHEM CID:5920
CH$LINK: INCHIKEY AUYYCJSJGJYCDS-LBPRGKRZSA-N
CH$LINK: CHEMSPIDER 5707

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 72-1692
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.143 min
AC$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$FOCUSED_ION: BASE_PEAK 649.7826
MS$FOCUSED_ION: PRECURSOR_M/Z 649.7828
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 512805
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$SPLASH: splash10-0002-0300009000-0944f2a56452e92a0fde
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0088 C2H2NO2- 1 72.0091 -4.07
  126.9039 I- 1 126.905 -9.16
  190.8811 IO4- 1 190.8847 -18.55
  222.0599 C14H8NO2- 1 222.0561 17.19
  349.9638 C14H9INO2- 1 349.9684 -13.06
  350.9731 C14H10INO2- 1 350.9762 -8.71
  357.9314 C15H5INO2- 1 357.937 -15.67
  375.9453 C15H7INO3- 1 375.9476 -6.14
  393.9537 C15H9INO4- 1 393.9582 -11.47
  448.8545 C13H7I2O2- 2 448.8541 0.83
  449.7145 C3HI3O2- 1 449.7116 6.41
  449.8648 C13H8I2O2- 2 449.8619 6.43
  450.8601 C12H7I2NO2- 2 450.8572 6.47
  461.8587 C14H8I2O2- 2 461.8619 -6.95
  463.7429 CH7I3O4- 3 463.7484 -11.82
  475.859 C14H8I2NO2- 1 475.865 -12.52
  477.877 C14H10I2NO2- 1 477.8806 -7.61
  478.8846 C14H11I2NO2- 1 478.8885 -8.01
  504.833 C14H5I2NO4- 2 504.8314 3.28
  505.8498 C15H8I2O4- 2 505.8518 -3.83
  506.8574 C15H9I2O4- 2 506.8596 -4.34
  513.7654 C8H7I3NO- 2 513.7667 -2.6
  521.869 C15H10I2NO4- 1 521.8705 -2.81
  522.8785 C15H11I2NO4- 1 522.8783 0.4
  575.7612 C13H7I3O2- 2 575.7586 4.65
  576.7665 C13H8I3O2- 3 576.7664 0.25
  577.7705 C13H9I3O2- 3 577.7742 -6.52
  632.7558 C15H8I3O4- 2 632.7562 -0.71
  633.7607 C15H9I3O4- 2 633.7641 -5.22
  634.763 C14H8I3NO4- 2 634.7593 5.82
  649.7826 C15H11I3NO4- 1 649.7828 -0.24
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  72.0088 3456.9 83
  126.9039 20062.6 485
  190.8811 98.2 2
  222.0599 92.1 2
  349.9638 118.3 2
  350.9731 203.8 4
  357.9314 43.5 1
  375.9453 142 3
  393.9537 49.8 1
  448.8545 1553.2 37
  449.7145 81.8 1
  449.8648 56 1
  450.8601 81.9 1
  461.8587 69.2 1
  463.7429 57 1
  475.859 49.8 1
  477.877 766.3 18
  478.8846 786.2 19
  504.833 101.1 2
  505.8498 1364.1 33
  506.8574 147.4 3
  513.7654 152.6 3
  521.869 202.1 4
  522.8785 1986.2 48
  575.7612 60.8 1
  576.7665 954.4 23
  577.7705 102.7 2
  632.7558 14697.3 355
  633.7607 1118.5 27
  634.763 41.9 1
  649.7826 41289.1 999
//