ACCESSION: MSBNK-BAFG-CSL2311107605
RECORD_TITLE: 3,5-Diiodothyronine; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0fb9-0229500000-61ce5cc97a3c3bfd1f4e
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  94.0422 3.7 18
  109.0276 2.4 11
  117.0562 5.7 28
  118.0638 2.5 12
  153.0685 3.4 16
  157.064 4.3 21
  161.0236 2.3 11
  165.0681 3.2 15
  167.0473 2.3 11
  170.0715 2.6 12
  171.0791 3.3 16
  181.0639 18.4 90
  184.0507 6.3 31
  185.0587 11.3 55
  197.059 10.7 52
  198.0649 3 14
  198.0899 3.4 16
  199.0745 29.9 147
  209.0588 12.1 59
  210.0663 7.2 35
  211.0748 3.2 15
  216.9498 4.9 24
  217.9206 2.1 10
  224.0694 4 19
  225.0769 8.4 41
  226.0849 17.2 84
  232.9441 8.4 41
  237.0543 9.8 48
  245.9163 4.2 20
  255.0637 3.6 17
  259.9564 7.3 35
  287.9278 8 39
  311.9642 10.9 53
  322.955 3.2 15
  324.9713 62.8 309
  325.9796 36.8 181
  335.9631 10.1 49
  336.9715 11.6 57
  337.9772 2.4 11
  338.9512 2.9 14
  339.9576 17.3 85
  351.9825 9.4 46
  352.9899 142.6 702
  353.9757 3.1 15
  358.8399 6.8 33
  364.9649 2.3 11
  372.8224 7.1 34
  380.958 2.4 11
  381.9707 64.8 319
  386.8368 3.1 15
  414.8353 2.5 12
  466.864 37.3 183
  479.8951 202.9 999
  508.877 11.5 56
  525.9023 22.4 110
//