ACCESSION: MSBNK-BAFG-CSL2311107595
RECORD_TITLE: 3,5-Diiodothyronine; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-0fi0-0329100000-c1c86ad8a49f95abcebc
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  94.0429 6.8 35
  109.0288 4.1 21
  117.0571 11.6 60
  118.0648 4.3 22
  128.0615 2.2 11
  129.0701 2.5 13
  132.0447 2.5 13
  143.0854 1.9 9
  152.062 2 10
  153.0695 7.7 40
  157.0641 7.9 41
  161.023 4.6 24
  165.0699 5.5 28
  167.048 4.2 21
  170.0724 5.4 28
  171.0801 7.2 37
  180.0807 3.1 16
  181.0654 37.4 195
  183.0798 3 15
  184.0523 20.8 108
  185.0606 22.2 116
  197.0599 22.1 115
  198.0674 6.3 32
  198.0921 6.1 31
  199.0759 58.6 306
  208.0758 4 20
  209.0601 23.4 122
  210.0674 14.5 75
  211.0758 3 15
  216.9506 10.6 55
  217.9219 4.4 23
  224.0714 5.1 26
  225.0786 23.4 122
  226.0864 27.2 142
  231.939 3.3 17
  232.9462 17.5 91
  237.0549 13.3 69
  243.9604 3.6 18
  244.9708 2.4 12
  245.9184 8.9 46
  255.0666 2.9 15
  259.9573 19.3 100
  287.9269 7.4 38
  296.9771 3.6 18
  307.9695 2.9 15
  311.9645 19 99
  322.9579 4.6 24
  324.9734 137.4 718
  325.9801 149.3 780
  335.9648 15.9 83
  336.9726 13.8 72
  338.9519 4.6 24
  339.9603 23.5 122
  344.8266 3.1 16
  351.9834 12.3 64
  352.9919 191 999
  353.9758 3.4 17
  358.8424 6.9 36
  364.9664 2.9 15
  372.8244 6.7 35
  380.9642 6 31
  381.9713 13 67
  386.8366 2.8 14
  466.869 12.4 64
  479.8958 73 381
//