ACCESSION: MSBNK-BAFG-CSL2311107606
RECORD_TITLE: 3,5-Diiodothyronine; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-00gj-0946000000-1a163db2351822053f9b
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
  77.0411 1.3 11
  90.049 1.8 15
  93.0345 1.4 12
  94.0422 6.5 56
  104.0496 3.8 32
  105.0338 3.5 30
  105.0575 3.4 29
  109.0281 4.9 42
  115.0535 1.7 14
  117.0577 16.4 142
  118.0644 5 43
  127.0545 2.5 21
  128.0622 7.7 66
  129.0696 5.3 46
  131.049 2.2 19
  132.0441 1.9 16
  133.0284 1.6 13
  139.0547 4.3 37
  141.0697 6.1 52
  142.0774 4.6 39
  143.0844 3.8 32
  151.0571 1.5 13
  152.062 6.2 53
  153.0698 18.3 158
  155.0488 1.7 14
  155.0841 1.9 16
  156.0571 1.2 10
  157.0649 14 121
  161.0231 3.8 32
  165.0691 5.4 46
  167.0493 8.1 70
  168.0555 2.5 21
  169.0643 4.3 37
  170.0724 16.7 144
  171.0799 11.3 98
  180.0799 4.9 42
  181.0644 47 407
  182.072 3.6 31
  183.0749 4.4 38
  184.0516 43 373
  185.0588 21.5 186
  195.0539 1.7 14
  196.0744 2.1 18
  197.0597 34.2 296
  198.0674 16.5 143
  198.0909 7 60
  199.0749 49.2 427
  208.0753 3.4 29
  209.0594 15.9 138
  210.0664 14.4 124
  211.0734 1.7 14
  216.9504 10.8 93
  217.9219 6.2 53
  224.0698 9 78
  225.0781 27.6 239
  226.0851 11.3 98
  231.9386 4.1 35
  232.9451 14.2 123
  237.0548 8 69
  242.9578 2.8 24
  243.9604 3.1 26
  244.9095 3.7 32
  244.9699 2 17
  245.918 6.1 52
  246.9308 1.2 10
  259.9559 29.9 259
  287.9279 3.1 26
  296.9755 6.3 54
  307.966 1.5 13
  311.9649 6.2 53
  322.9579 2.5 21
  324.9719 115.1 999
  325.9806 54.9 476
  330.8375 1.3 11
  335.9629 5.1 44
  335.9873 1.2 10
  336.972 6.5 56
  338.9517 6.4 55
  339.9589 10 86
  344.8252 1.5 13
  351.9815 9.2 79
  352.991 55 477
  353.9742 1.3 11
  358.844 4 34
  364.9681 2.9 25
  372.8234 2.2 19
  380.9604 3.3 28
  381.9674 1.2 10
  479.8941 5.9 51
//