ACCESSION: MSBNK-BAFG-CSL2311107599
RECORD_TITLE: 3,5-Diiodothyronine; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0fba-1900000000-ff20e2e642eb6cd0f5c7
PK$NUM_PEAK: 97
PK$PEAK: m/z int. rel.int.
  51.0289 1.8 41
  64.0342 0.5 11
  65.0424 7.5 172
  66.0498 0.5 11
  67.0453 0.5 11
  75.0261 0.8 18
  76.0341 0.9 20
  77.0412 8.7 200
  78.0373 0.6 13
  78.0495 4.9 112
  79.0428 2.8 64
  81.0356 3.9 89
  87.0238 0.5 11
  88.0356 0.5 11
  89.0401 10.6 243
  90.012 0.5 11
  90.0482 6.6 151
  91.0195 1.2 27
  91.0566 2.3 52
  92.027 0.6 13
  93.0342 1.5 34
  94.0443 1.9 43
  101.0385 0.8 18
  102.0466 7.1 163
  103.0549 1.5 34
  104.0501 11.9 273
  105.0337 2.7 62
  105.0571 4 92
  106.0411 1.4 32
  107.0498 1.7 39
  109.0275 1.2 27
  114.0469 0.5 11
  115.0541 20.3 467
  116.0551 2.3 52
  117.0577 6.9 158
  118.0404 0.6 13
  118.0647 0.6 13
  119.0117 1 23
  126.0464 2.8 64
  127.0541 16.8 386
  127.0883 0.5 11
  128.0622 42 966
  128.0912 0.6 13
  129.0693 1.1 25
  130.0392 0.6 13
  131.0478 2.2 50
  139.0543 11.5 264
  140.0603 1.8 41
  141.0693 25 575
  142.0764 2.1 48
  143.0719 0.4 9
  144.0565 0.6 13
  150.0463 1.6 36
  151.0543 9.4 216
  152.0617 43.4 999
  153.0699 8.9 204
  154.0649 2.7 62
  155.0487 6.7 154
  156.056 3.2 73
  157.0653 1.8 41
  162.0438 0.9 20
  163.0533 3.2 73
  164.0601 1.6 36
  165.0699 4 92
  167.0433 0.5 11
  167.0721 2 46
  168.0571 5.7 131
  168.0814 2.3 52
  169.0644 9.2 211
  170.0712 2.2 50
  178.066 1 23
  179.0489 1.7 39
  180.0594 0.7 16
  180.0803 1.3 29
  181.0647 13.5 310
  182.0587 0.5 11
  183.045 1.2 27
  184.0514 13.5 310
  189.927 0.4 9
  196.0767 3.6 82
  197.0599 35.6 819
  198.0662 1.2 27
  207.0662 1.1 25
  208.0526 0.8 18
  208.082 0.5 11
  209.059 1.1 25
  210.0583 1 23
  216.9485 0.7 16
  217.9202 0.7 16
  219.9377 1.2 27
  223.0568 1.1 25
  224.0696 4.5 103
  232.9437 1.6 36
  237.0581 0.7 16
  242.9645 0.8 18
  244.909 0.9 20
  259.957 1.2 27
//