ACCESSION: MSBNK-UFZ-WANA215413D9F1PH
RECORD_TITLE: L-Thyroxine; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: L-Thyroxine
CH$NAME: Levothyroxine
CH$NAME: (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₁I₄NO₄
CH$EXACT_MASS: 776.686699832
CH$SMILES: N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O
CH$IUPAC: InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1
CH$LINK: CAS 51-48-9
CH$LINK: CHEBI 58448
CH$LINK: KEGG D08125
CH$LINK: PUBCHEM CID:5819
CH$LINK: INCHIKEY XUIIKFGFIJCVMT-LBPRGKRZSA-N
CH$LINK: CHEMSPIDER 5614
CH$LINK: COMPTOX DTXSID8023214

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-790
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.101 min

MS$FOCUSED_ION: BASE_PEAK 777.6962
MS$FOCUSED_ION: PRECURSOR_M/Z 777.694
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8076690
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 3.11.2

PK$SPLASH: splash10-00di-0129100000-3b96b751f0c2680296c2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  104.0498 C7H6N+ 1 104.0495 3.11
  117.0579 C8H7N+ 1 117.0573 4.7
  118.0655 C8H8N+ 1 118.0651 2.92
  169.0656 C12H9O+ 1 169.0648 4.69
  179.0494 C13H7O+ 1 179.0491 1.58
  196.0764 C13H10NO+ 1 196.0757 3.58
  197.0604 C13H9O2+ 1 197.0597 3.45
  216.9517 C7H6I+ 1 216.9509 3.83
  223.0636 C14H9NO2+ 1 223.0628 3.59
  224.0713 C14H10NO2+ 1 224.0706 3.31
  225.0547 C14H9O3+ 1 225.0546 0.21
  232.9466 C7H6IO+ 1 232.9458 3.4
  242.9541 C8H6IN+ 1 242.9539 0.55
  243.9617 C8H7IN+ 1 243.9618 -0.19
  253.0505 C15H9O4+ 1 253.0495 3.97
  259.9577 C8H7INO+ 1 259.9567 3.78
  295.9704 C12H9IO+ 1 295.9693 3.99
  309.9492 C12H7IO2+ 1 309.9485 2.31
  322.9572 C13H8IO2+ 1 322.9564 2.58
  323.965 C13H9IO2+ 1 323.9642 2.63
  333.9495 C14H7IO2+ 1 333.9485 2.85
  335.9642 C14H9IO2+ 1 335.9642 -0.06
  336.9369 C13H6IO3+ 1 336.9356 3.72
  337.9441 C13H7IO3+ 1 337.9434 2.05
  345.8353 C6H4I2O+ 1 345.8346 2.07
  349.9679 C14H9INO2+ 1 349.9673 1.82
  350.9513 C14H8IO3+ 1 350.9513 0.14
  350.9758 C14H10INO2+ 1 350.9751 2.13
  351.9599 C14H9IO3+ 1 351.9591 2.27
  360.8229 C6H3I2O2+ 1 360.8217 3.37
  378.9461 C15H8IO4+ 1 378.9462 -0.3
  379.9555 C15H9IO4+ 1 379.954 3.93
  432.8592 C13H7I2O+ 1 432.8581 2.59
  448.8531 C13H7I2O2+ 1 448.853 0.22
  449.8607 C13H8I2O2+ 1 449.8608 -0.35
  450.8688 C13H9I2O2+ 1 450.8687 0.43
  476.8709 C14H9I2NO2+ 1 476.8717 -1.83
  478.8624 C14H9I2O3+ 1 478.8636 -2.37
  488.8481 C15H7I2O3+ 1 488.8479 0.28
  576.7651 C13H8I3O2+ 1 576.7653 -0.33
  577.7757 C13H9I3O2+ 1 577.7731 4.51
  604.7843 C14H10I3NO2+ 1 604.784 0.46
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  104.0498 1602.1 21
  117.0579 10470.6 142
  118.0655 3304.6 45
  169.0656 5322.9 72
  179.0494 1687 23
  196.0764 9918.1 135
  197.0604 17700.9 241
  216.9517 7804.6 106
  223.0636 20709.6 282
  224.0713 10834.4 147
  225.0547 2144.8 29
  232.9466 8969.1 122
  242.9541 2416 32
  243.9617 1618 22
  253.0505 1649.9 22
  259.9577 24316.8 332
  295.9704 2171 29
  309.9492 25081 342
  322.9572 42364 578
  323.965 73156 999
  333.9495 3992.1 54
  335.9642 3569.8 48
  336.9369 9851.9 134
  337.9441 12315.9 168
  345.8353 7370.2 100
  349.9679 15809.3 215
  350.9513 5092 69
  350.9758 47912 654
  351.9599 5267.8 71
  360.8229 3857.6 52
  378.9461 2093.3 28
  379.9555 7022 95
  432.8592 2402.9 32
  448.8531 10186.1 139
  449.8607 5342.7 72
  450.8688 15375.4 209
  476.8709 7756.7 105
  478.8624 2027.7 27
  488.8481 2427.6 33
  576.7651 14361.7 196
  577.7757 2047 27
  604.7843 10585.8 144
//