ACCESSION: MSBNK-Antwerp_Univ-METOX_N105606_F638
RECORD_TITLE: Liothyronine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+H]+
DATE: 2022.04.07
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 113-654
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.212 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid

MS$FOCUSED_ION: BASE_PEAK 437.1942
MS$FOCUSED_ION: PRECURSOR_M/Z 651.7973
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 142363
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$SPLASH: splash10-0a4i-0000009000-252f4487547838c13445
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  144.0811 C10H10N+ 2 144.0808 2.14
  160.0123 C9H4O3+ 1 160.0155 -19.92
  197.0589 C13H9O2+ 1 197.0597 -4.32
  198.0687 C13H10O2+ 1 198.0675 5.75
  225.0757 C14H11NO2+ 1 225.0784 -12.21
  254.0581 C15H10O4+ 1 254.0574 2.84
  259.9559 C8H7INO+ 2 259.9567 -3.07
  323.9824 C10H13IO4+ 2 323.9853 -9.06
  330.9684 C11H10INO3+ 2 330.97 -4.91
  344.985 C12H12INO3+ 1 344.9856 -1.84
  385.8466 C5H8I2O4+ 3 385.8507 -10.57
  414.8312 C9H5I2O3+ 2 414.8323 -2.64
  450.8659 C13H9I2O2+ 2 450.8687 -6.2
  451.8779 C13H10I2O2+ 2 451.8765 3.15
  463.8756 C14H10I2O2+ 2 463.8765 -1.97
  478.879 C14H11I2NO2+ 1 478.8874 -17.55
  507.8644 C15H10I2O4+ 2 507.8663 -3.66
  508.8696 C15H11I2O4+ 2 508.8741 -8.99
  592.7596 C13H8I3O3+ 2 592.7602 -1.08
  593.8137 C14H13I3O2+ 1 593.8044 15.64
  605.7907 C14H11I3NO2+ 2 605.7918 -1.92
  606.7917 C14H12I3NO2+ 1 606.7997 -13.21
  616.7495 C14H6I3NO3+ 2 616.7476 2.94
  634.7694 C15H10I3O4+ 2 634.7708 -2.12
  635.779 C15H11I3O4+ 2 635.7786 0.62
  651.7954 C15H13I3NO4+ 1 651.7973 -3.01
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  144.0811 86.1 4
  160.0123 78.6 4
  197.0589 88.9 4
  198.0687 59.7 3
  225.0757 53.8 2
  254.0581 276.1 15
  259.9559 101.1 5
  323.9824 31.4 1
  330.9684 160 8
  344.985 138.5 7
  385.8466 45.2 2
  414.8312 135.5 7
  450.8659 114.1 6
  451.8779 64.1 3
  463.8756 78.1 4
  478.879 300.9 16
  507.8644 2448.3 134
  508.8696 173.4 9
  592.7596 356 19
  593.8137 33.6 1
  605.7907 18161.7 999
  606.7917 1350.5 74
  616.7495 56.9 3
  634.7694 1123.4 61
  635.779 76.3 4
  651.7954 9937.7 546
//