ACCESSION: MSBNK-BAFG-CSL2311107593
RECORD_TITLE: 3,5-Diiodothyronine; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-0v09-2900000000-5a15a8212b503aaf9d7a
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  53.0441 0.5 15
  64.0342 0.7 21
  65.0424 5.4 164
  66.0499 0.5 15
  74.018 1.7 51
  75.0255 1.7 51
  76.0335 2.1 64
  77.0411 12.9 394
  78.0355 0.5 15
  78.0485 4.9 149
  79.0456 1 30
  80.0514 0.5 15
  81.035 1.7 51
  87.0243 0.9 27
  88.0343 0.8 24
  89.0405 15.7 479
  90.0121 0.5 15
  90.0481 2.8 85
  91.0186 0.4 12
  91.0564 1.9 58
  92.0275 0.4 12
  94.0433 0.7 21
  101.0402 1.8 54
  101.0586 0.6 18
  102.0467 10.8 329
  103.0542 0.9 27
  103.0663 0.4 12
  104.05 7.3 223
  105.0334 1.2 36
  105.0576 0.5 15
  107.049 0.7 21
  113.0374 0.9 27
  114.047 0.7 21
  115.0544 32.7 999
  117.0558 1.2 36
  119.0123 0.4 12
  125.0369 0.8 24
  126.0465 5.2 158
  127.0549 14.7 449
  127.0879 0.4 12
  128.0625 15.2 464
  131.0498 0.7 21
  137.0374 0.5 15
  138.0464 1 30
  139.0542 12.9 394
  140.0627 1.5 45
  141.0702 8.8 268
  149.0379 0.4 12
  150.0463 4.4 134
  151.054 12.2 372
  152.0623 27 824
  153.0696 1.8 54
  154.0638 1 30
  155.0489 3.4 103
  156.0556 0.6 18
  163.0549 3 91
  164.0582 1.2 36
  165.0689 0.9 27
  166.0654 0.7 21
  167.0728 2.5 76
  168.0577 3.2 97
  169.0654 2.6 79
  170.06 0.4 12
  179.0497 1.2 36
  179.0632 0.7 21
  181.066 1.6 48
  184.0508 0.8 24
  196.0736 0.8 24
  197.0594 5.3 161
  207.0666 0.5 15
  223.0612 0.9 27
//