ACCESSION: MSBNK-UFZ-WANA2154155BE0PH
RECORD_TITLE: L-Thyroxine; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-00di-0439000000-cbca2444852ffb351245
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.0577 C8H7N+ 1 117.0573 3.27
  118.0656 C8H8N+ 1 118.0651 4.02
  169.0655 C12H9O+ 1 169.0648 4.15
  181.0647 C13H9O+ 1 181.0648 -0.44
  196.0762 C13H10NO+ 1 196.0757 2.65
  197.0604 C13H9O2+ 1 197.0597 3.52
  216.9519 C7H6I+ 1 216.9509 4.61
  223.0636 C14H9NO2+ 1 223.0628 3.72
  224.0712 C14H10NO2+ 1 224.0706 2.49
  232.9468 C7H6IO+ 1 232.9458 4.25
  259.9576 C8H7INO+ 1 259.9567 3.43
  309.9495 C12H7IO2+ 1 309.9485 3.19
  322.9572 C13H8IO2+ 1 322.9564 2.77
  323.9651 C13H9IO2+ 1 323.9642 2.72
  333.9501 C14H7IO2+ 1 333.9485 4.68
  336.9372 C13H6IO3+ 1 336.9356 4.72
  345.836 C6H4I2O+ 1 345.8346 4.01
  349.9681 C14H9INO2+ 1 349.9673 2.43
  350.9517 C14H8IO3+ 1 350.9513 1.1
  350.9755 C14H10INO2+ 1 350.9751 1.34
  360.8205 C6H3I2O2+ 1 360.8217 -3.31
  448.8551 C13H7I2O2+ 1 448.853 4.71
  476.8741 C14H9I2NO2+ 1 476.8717 4.89
  576.7635 C13H8I3O2+ 1 576.7653 -3.08
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  117.0577 3795.5 176
  118.0656 1256.3 58
  169.0655 6889.9 321
  181.0647 1647.2 76
  196.0762 4184.8 195
  197.0604 13497.6 629
  216.9519 2077.3 96
  223.0636 7947.2 370
  224.0712 2167.5 101
  232.9468 3568.5 166
  259.9576 10211.9 476
  309.9495 5614.4 261
  322.9572 21426.4 999
  323.9651 15748.3 734
  333.9501 2363.5 110
  336.9372 4662.7 217
  345.836 1898.2 88
  349.9681 2712 126
  350.9517 2099.3 97
  350.9755 6976 325
  360.8205 1265.6 59
  448.8551 1636 76
  476.8741 1578.6 73
  576.7635 1641 76
//