ACCESSION: MSBNK-Antwerp_Univ-METOX_N105606_EF88
RECORD_TITLE: Liothyronine; LC-ESI-QTOF; MS2; CE: 20eV; 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 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 160-654
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.211 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$FOCUSED_ION: BASE_PEAK 437.1944
MS$FOCUSED_ION: PRECURSOR_M/Z 651.7973
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 123895
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-0010119000-63a9a3e8c065db289009
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
160.0134 C9H4O3+ 1 160.0155 -13.11
167.071 C9H11O3+ 2 167.0703 4.12
168.0791 C9H12O3+ 2 168.0781 6.06
170.0718 C12H10O+ 1 170.0726 -4.94
197.0586 C13H9O2+ 1 197.0597 -5.6
198.0659 C13H10O2+ 1 198.0675 -8.35
202.9325 C6H4I+ 1 202.9352 -13.47
208.0504 C14H8O2+ 1 208.0519 -7.23
210.0644 C14H10O2+ 1 210.0675 -14.93
219.9355 C6H5IO+ 1 219.938 -11.26
224.0454 C14H8O3+ 1 224.0468 -6.42
224.0695 C14H10NO2+ 1 224.0706 -4.76
225.0516 C14H9O3+ 1 225.0546 -13.3
225.0787 C14H11NO2+ 1 225.0784 1.08
232.9436 C7H6IO+ 1 232.9458 -9.19
234.922 C6H4IO2+ 1 234.9251 -13.08
234.9429 C3H8IO4+ 1 234.9462 -14.17
235.931 C6H5IO2+ 1 235.9329 -7.92
236.0445 C15H8O3+ 1 236.0468 -9.55
243.9577 C5H9IO3+ 2 243.9591 -5.57
253.0489 C15H9O4+ 1 253.0495 -2.34
254.056 C15H10O4+ 1 254.0574 -5.21
255.053 C14H9NO4+ 1 255.0526 1.69
286.9207 C9H4IO3+ 2 286.92 2.45
295.9595 C11H7INO+ 2 295.9567 9.49
322.9876 C14H12IO+ 2 322.9927 -15.92
325.9753 C13H11IO2+ 2 325.9798 -13.74
335.9577 C13H7INO2+ 2 335.9516 18.14
344.9842 C12H12INO3+ 1 344.9856 -4.28
350.9752 C14H10INO2+ 1 350.9751 0.46
351.9834 C14H11INO2+ 1 351.9829 1.31
352.9688 C14H10IO3+ 1 352.9669 5.43
363.9527 C14H7INO3+ 2 363.9465 16.94
372.8242 C7H3I2O2+ 2 372.8217 6.63
373.8222 C6H2I2NO2+ 2 373.817 14.04
379.9503 C15H9IO4+ 2 379.954 -9.73
380.9672 C15H10IO4+ 1 380.9618 14.11
386.8389 C8H5I2O2+ 2 386.8374 4.11
437.8553 C12H8I2O2+ 2 437.8608 -12.64
448.8444 C12H5I2NO2+ 2 448.8404 8.79
450.868 C13H9I2O2+ 2 450.8687 -1.38
451.8727 C13H10I2O2+ 2 451.8765 -8.27
460.8567 C14H7I2O2+ 2 460.853 8.12
462.8689 C14H9I2O2+ 2 462.8687 0.59
463.8699 C13H8I2NO2+ 2 463.8639 12.92
465.8517 C13H8I2O3+ 2 465.8557 -8.7
466.8508 C12H7I2NO3+ 1 466.851 -0.43
477.882 C14H10I2NO2+ 2 477.8796 5.22
478.8873 C14H11I2NO2+ 1 478.8874 -0.16
479.8837 C14H12I2NO2+ 1 479.8952 -23.95
489.8581 C15H8I2O3+ 1 489.8557 4.72
490.8567 C14H7I2NO3+ 2 490.851 11.64
507.8656 C15H10I2O4+ 2 507.8663 -1.43
508.8679 C15H11I2O4+ 2 508.8741 -12.31
592.7555 C13H8I3O3+ 2 592.7602 -7.93
593.7592 C12H7I3NO3+ 2 593.7555 6.38
605.7912 C14H11I3NO2+ 2 605.7918 -1.09
606.7929 C14H12I3NO2+ 1 606.7997 -11.2
607.8038 C14H13I3NO2+ 1 607.8075 -6.01
634.7662 C15H10I3O4+ 2 634.7708 -7.2
635.7677 C14H9I3NO4+ 2 635.766 2.65
651.7996 C15H13I3NO4+ 1 651.7973 3.41
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
160.0134 231 13
167.071 51.3 3
168.0791 106.7 6
170.0718 117.7 6
197.0586 183.4 10
198.0659 386.8 22
202.9325 119.1 6
208.0504 154.9 9
210.0644 61.6 3
219.9355 244.6 14
224.0454 47.1 2
224.0695 239 13
225.0516 77.9 4
225.0787 507.8 29
232.9436 67 3
234.922 143 8
234.9429 93 5
235.931 87.4 5
236.0445 135.5 7
243.9577 28.1 1
253.0489 95.6 5
254.056 632.6 37
255.053 96.1 5
286.9207 187.8 10
295.9595 26.2 1
322.9876 95 5
325.9753 109 6
335.9577 78.4 4
344.9842 240.4 14
350.9752 73.3 4
351.9834 469.6 27
352.9688 81.5 4
363.9527 76.5 4
372.8242 63 3
373.8222 30 1
379.9503 51.1 2
380.9672 171 10
386.8389 169 9
437.8553 26 1
448.8444 154.9 9
450.868 298.9 17
451.8727 147 8
460.8567 58.2 3
462.8689 463.4 27
463.8699 149 8
465.8517 322.5 18
466.8508 39.2 2
477.882 99 5
478.8873 1926.9 112
479.8837 167.6 9
489.8581 207 12
490.8567 79.2 4
507.8656 3162.7 185
508.8679 218.5 12
592.7555 676.3 39
593.7592 59 3
605.7912 17078.3 999
606.7929 1478.5 86
607.8038 42.6 2
634.7662 231.1 13
635.7677 54.1 3
651.7996 731.4 42
//
