ACCESSION: MSBNK-Antwerp_Univ-METOX_N105626_9C9C
RECORD_TITLE: Liothyronine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1683
AC$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$FOCUSED_ION: BASE_PEAK 649.7827
MS$FOCUSED_ION: PRECURSOR_M/Z 649.7828
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 315384
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$SPLASH: splash10-004i-0900000000-c584501b5434dce411b0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0091 C2H2NO2- 1 72.0091 -0.38
  126.9045 I- 1 126.905 -3.85
  222.0506 C14H8NO2- 1 222.0561 -24.52
  254.8167 HI2- 1 254.8173 -2.33
  322.9576 C13H8IO2- 1 322.9575 0.51
  334.953 C14H8IO2- 2 334.9575 -13.19
  350.9816 C14H10INO2- 1 350.9762 15.39
  448.8541 C13H7I2O2- 2 448.8541 -0.11
  449.8551 C12H6I2NO2- 2 449.8493 12.82
  461.8614 C14H8I2O2- 2 461.8619 -1.09
  476.8481 C14H7I2O3- 2 476.849 -1.92
  505.8503 C15H8I2O4- 2 505.8518 -2.8
  632.7618 C15H8I3O4- 1 632.7562 8.86
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  72.0091 2961.4 51
  126.9045 57960.7 999
  222.0506 69.3 1
  254.8167 176.6 3
  322.9576 169 2
  334.953 168.2 2
  350.9816 72.6 1
  448.8541 1683.2 29
  449.8551 167.6 2
  461.8614 387.1 6
  476.8481 171.8 2
  505.8503 511.4 8
  632.7618 111.9 1
//