ACCESSION: MSBNK-Antwerp_Univ-METOX_N105626_B8BB
RECORD_TITLE: Liothyronine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1699
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.166 min
AC$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$FOCUSED_ION: BASE_PEAK 649.7815
MS$FOCUSED_ION: PRECURSOR_M/Z 649.7828
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 941563
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$SPLASH: splash10-004i-1900113000-efd85c939e77d13af87a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0091 C2H2NO2- 1 72.0091 0.57
  126.9045 I- 1 126.905 -4.34
  156.9132 CH2IO- 1 156.9156 -15.02
  222.0525 C14H8NO2- 1 222.0561 -15.82
  254.8198 HI2- 1 254.8173 9.63
  349.9679 C14H9INO2- 1 349.9684 -1.15
  350.976 C14H10INO2- 1 350.9762 -0.44
  351.9761 C14H11INO2- 1 351.984 -22.57
  359.8157 C6H2I2O2- 2 359.815 2.07
  393.9544 C15H9INO4- 1 393.9582 -9.69
  398.8377 C9H5I2O2- 2 398.8384 -1.89
  435.8517 C8H8I2NO4- 2 435.8548 -7.21
  436.8407 C11H5I2NO2- 2 436.8415 -1.99
  448.8532 C13H7I2O2- 2 448.8541 -2
  449.8627 C13H8I2O2- 2 449.8619 1.74
  461.8606 C14H8I2O2- 3 461.8619 -2.96
  462.8657 C14H9I2O2- 2 462.8697 -8.78
  475.8646 C14H8I2NO2- 1 475.865 -0.88
  476.8436 C14H7I2O3- 2 476.849 -11.36
  477.8822 C14H10I2NO2- 1 477.8806 3.19
  478.8833 C14H11I2NO2- 1 478.8885 -10.74
  504.8446 C15H7I2O4- 1 504.8439 1.41
  505.8512 C15H8I2O4- 2 505.8518 -1.03
  506.8548 C15H9I2O4- 2 506.8596 -9.4
  521.8682 C15H10I2NO4- 1 521.8705 -4.3
  522.8755 C15H11I2NO4- 1 522.8783 -5.45
  576.7648 C13H8I3O2- 3 576.7664 -2.76
  588.7677 C14H8I3O2- 3 588.7664 2.15
  604.7621 C14H8I3O3- 2 604.7613 1.34
  632.7554 C15H8I3O4- 2 632.7562 -1.36
  633.7579 C15H9I3O4- 2 633.7641 -9.64
  649.7825 C15H11I3NO4- 1 649.7828 -0.41
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  72.0091 12043.2 123
  126.9045 97523.6 999
  156.9132 105.6 1
  222.0525 193 1
  254.8198 159.2 1
  349.9679 522 5
  350.976 700 7
  351.9761 146.2 1
  359.8157 136.6 1
  393.9544 138.4 1
  398.8377 248.2 2
  435.8517 241.9 2
  436.8407 122.2 1
  448.8532 9934.6 101
  449.8627 682.1 6
  461.8606 381 3
  462.8657 300.6 3
  475.8646 123.2 1
  476.8436 340.7 3
  477.8822 572.7 5
  478.8833 684.4 7
  504.8446 180 1
  505.8512 7470 76
  506.8548 857.8 8
  521.8682 568.8 5
  522.8755 2312.8 23
  576.7648 1544.3 15
  588.7677 207.3 2
  604.7621 120.9 1
  632.7554 22761.3 233
  633.7579 2387.8 24
  649.7825 13537.4 138
//