ACCESSION: MSBNK-BAFG-CSL2311107594
RECORD_TITLE: 3,5-Diiodothyronine; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0ufr-1900000000-cba0a325ca2d36cae60d
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  51.0289 1.5 37
  65.0433 6.9 174
  66.0504 0.7 17
  67.0457 0.5 12
  74.0217 0.9 22
  76.0343 1.8 45
  77.0418 9.9 249
  78.035 0.6 15
  78.0494 3.5 88
  79.0438 1.7 42
  80.0523 0.7 17
  81.036 3.9 98
  87.0253 0.6 15
  89.0399 9.7 244
  90.0134 1 25
  90.0489 5.3 133
  91.0199 0.6 15
  91.0567 1.9 47
  92.0264 0.5 12
  93.0348 1 25
  94.042 2 50
  101.0404 1 25
  102.0471 7.6 191
  103.0556 1.6 40
  104.0504 11.4 287
  105.0344 3.7 93
  105.0576 2.1 52
  106.0409 0.7 17
  107.05 1 25
  109.0297 0.8 20
  113.0391 1.1 27
  114.0435 0.6 15
  115.0546 22.9 577
  116.0501 1 25
  116.0617 0.9 22
  117.0578 4.8 121
  118.0031 0.6 15
  119.014 0.7 17
  126.0473 3.5 88
  127.0544 12 302
  128.0626 37.3 940
  129.0687 0.5 12
  131.0494 1.6 40
  138.0439 0.6 15
  139.0538 11.3 285
  140.0627 1.1 27
  141.0704 19.2 484
  142.0747 1.1 27
  144.0553 0.6 15
  150.0467 2.4 60
  151.0548 10 252
  152.0624 39.6 999
  153.0699 5.4 136
  154.0641 2 50
  155.0495 6.3 158
  156.0565 1.9 47
  157.0643 0.6 15
  162.0449 0.7 17
  163.0536 3 75
  164.0594 1.5 37
  165.0702 2.9 73
  166.0646 0.6 15
  167.0734 2.2 55
  168.0576 3.8 95
  168.0799 1.7 42
  169.0651 6.7 169
  170.0696 0.8 20
  178.065 0.8 20
  179.0502 1.8 45
  180.0829 1.3 32
  181.0641 9.2 232
  182.0703 0.4 10
  183.0424 0.7 17
  184.0522 6.5 163
  193.0593 0.5 12
  196.0773 2.8 70
  197.0603 21.5 542
  206.0625 0.8 20
  207.0677 0.9 22
  209.0591 0.6 15
  217.9228 0.4 10
  219.9396 0.8 20
  223.0648 1.2 30
  224.0706 1.5 37
  232.9461 1 25
  244.9093 0.7 17
//