ACCESSION: MSBNK-BAFG-CSL2311107591
RECORD_TITLE: 3,5-Diiodothyronine; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-008a-0921000000-79b3abef90e59acaccbe
PK$NUM_PEAK: 122
PK$PEAK: m/z int. rel.int.
  65.0425 2.5 51
  77.0417 2.3 47
  78.0486 1 20
  79.0434 0.6 12
  80.0533 0.7 14
  81.0362 3.1 63
  89.0409 1.9 39
  90.0483 3.1 63
  91.0531 0.6 12
  93.035 2.4 49
  94.0425 5.8 119
  102.0469 1.1 22
  103.0568 0.7 14
  104.0495 5.9 121
  105.034 3.5 72
  105.0576 5.8 119
  106.0411 1.2 24
  107.0484 1.1 22
  109.0284 5.4 111
  110.0373 0.8 16
  115.0547 4 82
  116.0607 1.2 24
  117.0573 14.7 303
  118.0658 4.4 90
  119.013 0.7 14
  127.0552 2.2 45
  128.0622 16 330
  129.0316 0.5 10
  129.0692 6.6 136
  131.0497 3.4 70
  132.0439 1.5 30
  133.0286 1.8 37
  133.0531 1.3 26
  139.0541 6.6 136
  140.0611 0.7 14
  141.07 9.1 187
  142.0777 9.2 189
  143.0854 3.5 72
  151.0548 2.1 43
  152.0624 11.7 241
  153.07 21.4 441
  154.0747 1.7 35
  155.0484 3.2 66
  156.0563 3 61
  157.0651 14.9 307
  161.0239 2 41
  162.032 0.5 10
  163.0532 0.6 12
  165.0699 6.8 140
  167.0494 5.6 115
  167.0693 0.6 12
  168.0573 4.6 94
  168.081 1.1 22
  169.0653 8.6 177
  170.0729 17.2 355
  170.0994 0.7 14
  171.0803 9.1 187
  180.058 2 41
  180.0813 3.8 78
  181.0652 38.2 788
  182.0717 4.6 94
  183.0458 0.9 18
  183.0679 2.2 45
  183.0816 1.1 22
  184.0523 44.5 918
  185.0605 9.6 198
  193.0526 0.9 18
  195.0514 1.2 24
  196.0519 2 41
  196.0759 3.3 68
  197.0607 34.2 705
  197.1046 0.6 12
  198.0677 16.3 336
  199.076 20.2 416
  202.9339 0.5 10
  203.9412 1.2 24
  206.0724 0.6 12
  207.0677 0.9 18
  208.0532 0.8 16
  208.077 1.8 37
  209.0586 5.5 113
  209.0825 1.9 39
  210.0679 11.8 243
  211.0389 0.8 16
  212.0476 0.6 12
  216.9511 7.3 150
  217.9219 4.9 101
  219.9365 1.4 28
  224.0704 10 206
  225.0536 0.7 14
  225.0782 18.6 383
  226.0874 2.6 53
  231.9382 2.8 57
  231.9653 0.5 10
  232.9463 10.7 220
  237.055 3.3 68
  242.9609 2.6 53
  243.9542 0.5 10
  244.9084 4.8 99
  245.9192 3.2 66
  246.9286 0.7 14
  253.0519 1 20
  259.9566 25.7 530
  287.9264 1.3 26
  296.9779 5.5 113
  307.972 0.8 16
  310.9566 1.2 24
  311.9677 2.2 45
  322.9561 0.9 18
  324.9719 48.4 999
  325.9804 5.6 115
  330.8506 0.6 12
  335.9652 2.1 43
  336.9733 1.3 26
  337.9641 0.5 10
  338.953 8 165
  339.9567 2.1 43
  351.9843 2.6 53
  352.9911 11.6 239
  358.8426 1.3 26
  364.9721 0.9 18
  380.9646 1.7 35
//