ACCESSION: MSBNK-Antwerp_Univ-METOX_N105606_FB57
RECORD_TITLE: Liothyronine; LC-ESI-QTOF; MS2; CE: 40eV; 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 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 74-1029
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 144268
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: splash10-004j-0794801000-6a955886a74c888f4ac6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
74.0239 C2H4NO2+ 1 74.0237 2.69
84.0804 C5H10N+ 1 84.0808 -4.4
90.0455 C7H6+ 1 90.0464 -10.24
92.024 C6H4O+ 1 92.0257 -17.83
104.0493 C7H6N+ 2 104.0495 -1.75
105.0581 C7H7N+ 1 105.0573 7.78
106.0431 C7H6O+ 1 106.0413 16.94
108.0204 C6H4O2+ 1 108.0206 -1.27
117.0567 C8H7N+ 2 117.0573 -5.07
118.0657 C8H8N+ 1 118.0651 4.66
128.0607 C10H8+ 1 128.0621 -10.5
132.0174 C8H4O2+ 1 132.0206 -24.46
132.0438 C8H6NO+ 2 132.0444 -4.28
147.0627 C6H11O4+ 1 147.0652 -17.16
155.0492 C11H7O+ 1 155.0491 0.12
160.0157 C9H4O3+ 2 160.0155 1.39
165.0697 C13H9+ 1 165.0699 -1.12
180.0559 C13H8O+ 1 180.057 -6.01
183.0406 C12H7O2+ 1 183.0441 -19.04
184.0528 C12H8O2+ 1 184.0519 4.76
185.0595 C12H9O2+ 1 185.0597 -1.08
196.0782 C13H10NO+ 1 196.0757 12.84
197.0586 C13H9O2+ 1 197.0597 -5.38
198.0676 C13H10O2+ 1 198.0675 0.16
206.0558 C11H10O4+ 2 206.0574 -7.54
208.0497 C14H8O2+ 1 208.0519 -10.64
209.0635 C14H9O2+ 2 209.0597 17.94
210.0659 C14H10O2+ 1 210.0675 -7.7
211.0397 C13H7O3+ 1 211.039 3.39
212.0455 C13H8O3+ 1 212.0468 -5.88
216.9498 C7H6I+ 1 216.9509 -4.93
219.9372 C6H5IO+ 1 219.938 -3.26
220.9408 C6H6IO+ 1 220.9458 -22.37
223.0631 C14H9NO2+ 1 223.0628 1.52
224.0705 C14H10NO2+ 1 224.0706 -0.48
225.0791 C14H11NO2+ 1 225.0784 3.19
226.064 C14H10O3+ 1 226.0624 6.84
231.9606 C7H7IN+ 2 231.9618 -5.24
232.9438 C7H6IO+ 1 232.9458 -8.61
233.9439 C6H5INO+ 2 233.941 12.33
234.9222 C6H4IO2+ 1 234.9251 -11.95
235.9325 C6H5IO2+ 1 235.9329 -1.57
236.0471 C15H8O3+ 1 236.0468 1.16
243.9308 C7H3INO+ 1 243.9254 22.02
243.9626 C8H7IN+ 2 243.9618 3.21
245.9404 C7H5INO+ 2 245.941 -2.72
253.0466 C15H9O4+ 1 253.0495 -11.73
254.0568 C15H10O4+ 1 254.0574 -2.38
255.0617 C15H11O4+ 1 255.0652 -13.55
259.9548 C5H9IO4+ 2 259.954 3.12
262.9822 C8H10INO+ 2 262.9802 7.93
286.918 C9H4IO3+ 2 286.92 -6.69
287.9297 C12H3IN+ 2 287.9305 -2.72
294.9565 C12H8IO+ 1 294.9614 -16.88
295.9609 C11H7INO+ 2 295.9567 14.17
306.96 C13H8IO+ 1 306.9614 -4.54
307.9624 C12H7INO+ 2 307.9567 18.57
309.9421 C11H5INO2+ 2 309.936 19.68
318.985 C14H10IN+ 2 318.9852 -0.69
322.9557 C13H8IO2+ 1 322.9564 -2.12
323.9635 C13H9IO2+ 1 323.9642 -2.03
324.9723 C13H10IO2+ 1 324.972 1.05
333.9441 C14H7IO2+ 2 333.9485 -13.27
334.954 C14H8IO2+ 1 334.9564 -7.09
335.9617 C14H9IO2+ 1 335.9642 -7.44
338.9531 C13H8IO3+ 1 338.9513 5.44
349.969 C14H9INO2+ 1 349.9673 4.93
350.9751 C14H10INO2+ 1 350.9751 0.2
351.9814 C14H11INO2+ 1 351.9829 -4.33
352.969 C14H10IO3+ 1 352.9669 5.96
353.9723 C14H11IO3+ 1 353.9747 -6.85
358.8356 C6H3I2NO+ 3 358.8299 16.08
359.8511 C7H6I2O+ 2 359.8503 2.28
361.939 C15H7IO3+ 2 361.9434 -12.34
362.951 C15H8IO3+ 1 362.9513 -0.8
370.8714 C8H7I2N+ 3 370.8662 13.98
380.9634 C15H10IO4+ 1 380.9618 4.06
433.8669 C13H8I2O+ 2 433.8659 2.21
435.8425 C12H6I2O2+ 2 435.8452 -6.24
437.8579 C12H8I2O2+ 2 437.8608 -6.71
438.859 C11H7I2NO2+ 2 438.8561 6.66
448.8517 C13H7I2O2+ 2 448.853 -3.01
450.8655 C13H9I2O2+ 2 450.8687 -6.97
451.8759 C13H10I2O2+ 2 451.8765 -1.37
452.8764 C12H9I2NO2+ 2 452.8717 10.29
461.873 C10H10I2NO4+ 2 461.8694 7.94
462.8673 C14H9I2O2+ 3 462.8687 -3.01
465.8554 C13H8I2O3+ 1 465.8557 -0.76
466.859 C13H9I2O3+ 2 466.8636 -9.72
477.8779 C14H10I2NO2+ 1 477.8796 -3.4
478.8859 C14H11I2NO2+ 1 478.8874 -2.99
479.8867 C14H12I2NO2+ 1 479.8952 -17.78
506.8553 C15H9I2O4+ 2 506.8585 -6.19
507.8592 C14H8I2NO4+ 2 507.8537 10.81
588.7682 C14H8I3O2+ 2 588.7653 4.96
592.7532 C12H6I3NO3+ 2 592.7476 9.37
605.7909 C14H11I3NO2+ 2 605.7918 -1.61
606.7912 C14H12I3NO2+ 1 606.7997 -13.91
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
74.0239 71.1 17
84.0804 137.4 33
90.0455 52.8 12
92.024 70.9 17
104.0493 344.1 84
105.0581 185.9 45
106.0431 210.9 51
108.0204 170.8 41
117.0567 230.7 56
118.0657 213.7 52
128.0607 143.4 34
132.0174 34 8
132.0438 117.5 28
147.0627 110.2 26
155.0492 82.7 20
160.0157 416.7 101
165.0697 39 9
180.0559 241.7 59
183.0406 167.2 40
184.0528 2135.1 521
185.0595 139.5 34
196.0782 84.2 20
197.0586 1542.8 376
198.0676 2566.6 626
206.0558 42.4 10
208.0497 293.2 71
209.0635 30.3 7
210.0659 57.1 13
211.0397 264.9 64
212.0455 232.6 56
216.9498 433.7 105
219.9372 589.5 143
220.9408 131 31
223.0631 333 81
224.0705 1314.9 321
225.0791 3125.1 762
226.064 649.8 158
231.9606 123.9 30
232.9438 320.8 78
233.9439 64.4 15
234.9222 138.1 33
235.9325 38.4 9
236.0471 40.1 9
243.9308 35.8 8
243.9626 102.2 24
245.9404 122.5 29
253.0466 195.7 47
254.0568 1381.6 337
255.0617 123.5 30
259.9548 794.9 194
262.9822 228 55
286.918 211.7 51
287.9297 122.1 29
294.9565 89 21
295.9609 59 14
306.96 386 94
307.9624 30.6 7
309.9421 78.3 19
318.985 96.2 23
322.9557 165.7 40
323.9635 489.6 119
324.9723 1419.3 346
333.9441 117 28
334.954 544.5 132
335.9617 376.3 91
338.9531 34 8
349.969 113.7 27
350.9751 698 170
351.9814 504.5 123
352.969 515.8 125
353.9723 63.1 15
358.8356 100.8 24
359.8511 44.5 10
361.939 137.5 33
362.951 117.9 28
370.8714 116 28
380.9634 324.1 79
433.8669 38.2 9
435.8425 137.2 33
437.8579 271.9 66
438.859 40.4 9
448.8517 79.2 19
450.8655 2151.3 525
451.8759 1200.3 293
452.8764 90.1 21
461.873 238 58
462.8673 216.3 52
465.8554 1087 265
466.859 61.5 15
477.8779 441.6 107
478.8859 4092.1 999
479.8867 309.4 75
506.8553 162.6 39
507.8592 158.2 38
588.7682 37 9
592.7532 210.4 51
605.7909 1871.8 456
606.7912 116.1 28
//
