ACCESSION: MSBNK-BAFG-CSL2311107602
RECORD_TITLE: 3,5-Diiodothyronine; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0ugj-1900000000-5b2a9c7a7d40bdba8893
PK$NUM_PEAK: 118
PK$PEAK: m/z int. rel.int.
  51.0282 0.7 17
  65.0428 7.1 174
  76.0319 1.1 27
  77.0417 7.1 174
  77.0594 0.5 12
  78.0377 0.6 14
  78.0494 2.9 71
  79.0454 1.9 46
  81.0358 4.6 113
  87.0236 0.4 9
  89.0401 6.8 167
  90.0145 0.4 9
  90.0476 6.9 169
  91.0183 0.9 22
  91.0557 2.1 51
  92.0264 0.8 19
  93.0347 2 49
  94.0427 2.8 68
  102.0469 4 98
  103.055 1.8 44
  104.0498 13 319
  105.0338 1.5 36
  105.0578 5.6 137
  106.0413 2 49
  107.0487 1.2 29
  109.028 2.7 66
  110.0377 0.6 14
  114.0475 0.5 12
  115.0551 13.7 337
  116.0498 1.1 27
  116.061 1.4 34
  117.0353 0.4 9
  117.0577 9 221
  118.0048 0.4 9
  118.0435 0.7 17
  118.066 1.2 29
  119.0138 0.6 14
  126.0464 1.1 27
  127.054 12.1 297
  128.0627 40.6 999
  128.0964 0.5 12
  129.0326 0.4 9
  129.0701 2.1 51
  130.0393 0.4 9
  131.049 2.9 71
  132.045 0.6 14
  133.0264 0.4 9
  138.0438 0.5 12
  139.054 10.2 250
  140.0606 0.8 19
  141.0702 22.5 553
  142.0781 3.9 95
  143.051 0.5 12
  143.078 0.8 19
  144.056 0.6 14
  150.0484 0.7 17
  151.0543 7.3 179
  152.0626 37.9 932
  153.07 11.5 282
  154.065 1.3 31
  154.0763 0.6 14
  155.049 6.7 164
  155.0786 0.4 9
  156.0567 3.6 88
  156.0738 0.5 12
  157.0652 3.6 88
  163.0532 1.6 39
  163.0658 0.4 9
  164.0608 1.8 44
  165.0706 5.6 137
  167.0726 1.5 36
  168.0579 5.3 130
  168.0801 3.2 78
  169.0653 8.4 206
  170.0731 5.5 135
  171.0806 0.9 22
  178.0651 0.8 19
  179.0495 1.3 31
  180.0572 0.8 19
  180.0816 2.4 59
  181.0651 18.7 460
  182.0729 1.2 29
  183.0436 1.4 34
  183.0662 0.6 14
  184.052 20 492
  192.0575 0.6 14
  193.0518 0.6 14
  194.0775 0.6 14
  195.0402 0.7 17
  195.0581 0.7 17
  196.0498 0.8 19
  196.0763 6 147
  197.06 36.6 900
  198.0685 2.9 71
  199.0775 0.9 22
  202.9363 0.7 17
  203.9419 0.5 12
  206.0592 0.9 22
  207.067 1 24
  208.0518 1.2 29
  208.0739 0.8 19
  209.058 1.5 36
  210.0683 1.7 41
  211.0389 1.3 31
  216.9134 0.5 12
  216.9517 1.4 34
  217.9242 1.6 39
  219.9393 1.6 39
  223.0657 1.6 39
  224.0703 5.8 142
  225.0791 1.5 36
  232.9455 2.1 51
  242.9604 1.1 27
  244.9071 2.9 71
  259.9307 0.5 12
  259.957 2.9 71
  324.9726 1 24
  338.9443 0.7 17
//