ACCESSION: MSBNK-BAFG-CSL2311107598
RECORD_TITLE: 3,5-Diiodothyronine; LC-ESI-QTOF; MS2; 140 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: 3,5-Diiodothyronine
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₅H₁₃I₂NO₄
CH$EXACT_MASS: 524.8934
CH$SMILES: NC(Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(O)=O
CH$IUPAC: InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)
CH$LINK: CAS 1041-01-6
CH$LINK: INCHIKEY ZHSOTLOTTDYIIK-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.539 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 525.9007
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0v00-2900000000-1c5d06ef7153d02fcc12
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  51.0288 2 54
  53.0438 0.5 13
  64.036 0.5 13
  65.042 5.4 147
  67.0434 0.5 13
  74.0179 0.7 19
  75.0271 1.1 30
  76.0341 1.6 43
  77.0418 10.9 298
  78.0369 0.9 24
  78.0486 3.7 101
  79.0452 1.6 43
  81.036 2.9 79
  87.0261 0.5 13
  88.0328 0.5 13
  89.0406 12.7 347
  90.0479 4 109
  91.0205 0.7 19
  91.0559 2.3 62
  93.0343 0.4 10
  94.0437 0.6 16
  101.0407 1.3 35
  102.0474 10.2 279
  103.0546 1.1 30
  104.05 8.8 240
  105.0346 1.4 38
  105.0579 0.7 19
  106.0411 0.4 10
  107.0491 0.5 13
  113.0389 1.2 32
  114.0453 1 27
  115.0552 32.1 878
  116.0611 0.5 13
  117.0577 1.9 52
  118.042 0.4 10
  119.0107 0.4 10
  119.0332 0.5 13
  125.0379 0.8 21
  126.0469 5.3 145
  127.0551 14.9 407
  127.0813 0.4 10
  128.0624 22.6 618
  129.0715 0.5 13
  131.0504 0.8 21
  137.042 0.5 13
  139.0545 11.7 320
  140.0628 1.9 52
  141.0705 11.5 314
  150.047 3.9 106
  151.0552 10.8 295
  152.0626 36.5 999
  153.069 3 82
  154.0639 1 27
  155.0493 5.3 145
  162.0443 0.7 19
  163.0558 2.9 79
  164.0625 1.3 35
  165.0688 1.5 41
  166.0638 0.5 13
  167.0728 2.6 71
  168.058 3 82
  168.0775 0.6 16
  169.0654 4.6 125
  170.0738 0.5 13
  178.0652 0.8 21
  179.0508 1.5 41
  181.0636 4.3 117
  183.0442 0.6 16
  184.0502 1 27
  194.0674 0.6 16
  196.0787 1.1 30
  197.0594 8.7 238
  207.0698 0.7 19
  223.0637 1 27
//