ACCESSION: MSBNK-BAFG-CSL2311107601
RECORD_TITLE: 3,5-Diiodothyronine; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0ugj-0910000000-e9a0b4a05d819d4c2758
PK$NUM_PEAK: 110
PK$PEAK: m/z int. rel.int.
  65.0426 6.3 135
  76.0351 0.7 15
  77.0413 5 107
  78.0491 1.8 38
  79.044 1.9 40
  81.0351 3.8 81
  89.04 6 129
  90.0479 7.2 155
  91.0213 0.6 12
  91.0561 1.9 40
  92.0254 0.7 15
  93.0345 3.3 71
  94.0421 3.8 81
  101.0386 0.6 12
  102.0465 3.1 66
  103.0556 1.5 32
  104.0497 11.1 239
  105.0338 3.9 84
  105.0574 7 151
  106.0413 2.1 45
  107.048 1.4 30
  109.0278 3.5 75
  115.0539 10.2 220
  116.0493 1.2 25
  116.0624 1.4 30
  117.057 11.7 252
  118.0034 0.5 10
  118.0649 1.9 40
  119.0138 1.3 28
  126.0465 0.5 10
  127.0542 10.5 226
  128.062 34.9 753
  129.0701 4 86
  131.0497 2.8 60
  132.0459 0.7 15
  133.0284 0.9 19
  133.0484 0.6 12
  139.0538 9.8 211
  139.0732 0.6 12
  140.0583 0.6 12
  141.0693 21.9 472
  142.0772 6.9 148
  143.0842 1.2 25
  144.0567 0.7 15
  151.0532 6.4 138
  152.0617 35.5 765
  153.0699 17.6 379
  154.065 2 43
  155.0486 5.9 127
  155.0848 0.8 17
  156.0567 4.7 101
  157.0644 7.6 163
  163.0551 1.3 28
  164.062 1.4 30
  165.0691 6 129
  167.0506 1.2 25
  167.0737 1.1 23
  168.0565 5.5 118
  168.0782 2.2 47
  169.0644 8.9 192
  170.0717 10.3 222
  171.0799 2.8 60
  178.0648 0.7 15
  179.0473 0.6 12
  179.0711 0.5 10
  180.0556 1.6 34
  180.0793 2.2 47
  181.0648 27.2 586
  182.073 2 43
  183.0448 1.8 38
  183.068 0.9 19
  184.0517 36.6 789
  185.059 1 21
  192.0558 0.7 15
  195.0414 0.8 17
  196.0548 1.3 28
  196.074 5.6 120
  197.0595 46.3 999
  198.0669 6 129
  199.0765 1.7 36
  202.9353 0.7 15
  206.059 0.8 17
  207.0691 0.5 10
  208.0497 1.2 25
  208.0753 1.5 32
  209.0582 3.3 71
  210.0645 4.3 92
  211.0395 2.1 45
  212.0514 0.6 12
  216.9156 0.7 15
  216.9513 2.3 49
  217.9208 2.4 51
  219.938 3 64
  223.0615 1.3 28
  224.0696 10 215
  225.0546 0.9 19
  225.0764 3.8 81
  231.9402 0.5 10
  231.962 1.1 23
  232.9465 3.7 79
  237.0543 1 21
  242.9631 2.4 51
  244.9086 3.3 71
  253.0498 0.6 12
  259.9321 0.7 15
  259.9564 8.2 176
  296.9777 1.2 25
  310.9584 0.5 10
  324.9699 5.6 120
  338.953 1.6 34
//