ACCESSION: MSBNK-BAFG-CSL2311107603
RECORD_TITLE: 3,5-Diiodothyronine; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0f8a-0910000000-838cd4042f5260f64f22
PK$NUM_PEAK: 127
PK$PEAK: m/z int. rel.int.
  65.0436 4.1 86
  66.0518 0.5 10
  76.0348 0.5 10
  77.0412 4.4 92
  78.0492 1.7 35
  79.0441 1 21
  81.0358 3.6 76
  89.0402 3.3 69
  90.0483 6 126
  91.0193 0.6 12
  91.0548 1.7 35
  92.029 0.7 14
  93.035 2.9 61
  94.043 4.9 103
  102.0459 1.4 29
  103.0539 0.9 19
  104.0498 8.3 175
  105.0347 2 42
  105.0575 8.4 177
  106.0414 1.7 35
  107.0495 1.7 35
  109.0282 3.9 82
  110.0357 0.5 10
  115.0551 7.1 149
  116.0493 0.8 16
  116.0614 0.8 16
  117.0316 0.6 12
  117.0574 15.9 335
  118.0427 0.5 10
  118.065 2.8 59
  119.0127 1.2 25
  127.054 8.6 181
  128.0622 28 591
  129.0702 4.9 103
  131.0493 3.8 80
  131.0691 0.5 10
  132.0453 1.6 33
  133.0294 1.1 23
  133.0522 1 21
  139.0542 8.6 181
  140.0634 0.7 14
  141.0703 18.6 392
  142.0775 9.9 209
  143.0854 2.3 48
  144.0567 0.7 14
  151.0543 4.6 97
  152.0628 25.7 542
  153.07 26.4 557
  154.0734 1.9 40
  155.0499 4.1 86
  155.0901 0.7 14
  156.0572 4 84
  157.065 12.3 259
  161.025 1.1 23
  163.0541 1.2 25
  164.0625 0.8 16
  165.069 5.9 124
  167.0499 3.8 80
  167.0677 0.6 12
  168.0575 4.1 86
  168.0798 1.8 38
  169.065 10.4 219
  170.0725 18 380
  171.0798 6.6 139
  179.0467 0.5 10
  180.0576 2.2 46
  180.0809 3.5 73
  181.0651 35.3 745
  182.072 3 63
  183.044 1.2 25
  183.066 2.5 52
  183.08 0.8 16
  184.0523 46.9 990
  185.0593 2.5 52
  189.9256 0.5 10
  193.0556 0.8 16
  194.0698 0.9 19
  195.0463 1.2 25
  196.0539 1.3 27
  196.0766 5 105
  197.0603 47.3 999
  198.067 15.8 333
  198.0909 0.5 10
  199.0752 7.6 160
  202.9344 0.7 14
  206.059 0.5 10
  207.0686 1 21
  208.0523 1.1 23
  208.0759 1.4 29
  209.0584 4.9 103
  209.0826 1.3 27
  210.0663 8.5 179
  211.0401 1.4 29
  212.0484 0.8 16
  216.9179 0.6 12
  216.9498 5.2 109
  217.9203 4.4 92
  219.9372 2.7 57
  223.0678 1.5 31
  224.0711 13.9 293
  225.0781 9.7 204
  226.0638 0.6 12
  226.0881 0.7 14
  231.9369 0.8 16
  231.9595 0.8 16
  232.9465 6.2 130
  237.0537 2.3 48
  242.9603 2.5 52
  243.9649 0.7 14
  244.9095 4.4 92
  245.9157 0.9 19
  245.9414 0.9 19
  253.0508 1.1 23
  259.9565 18.1 382
  296.9769 2.8 59
  310.9552 0.6 12
  322.9527 1.1 23
  324.9722 17.3 365
  325.9742 0.9 19
  335.965 0.7 14
  336.9675 0.8 16
  338.9496 4.1 86
  351.9811 0.6 12
  352.9712 1.2 25
  352.9917 1.8 38
  364.9689 0.8 16
  380.9576 0.5 10
//