ACCESSION: MSBNK-BAFG-CSL2311107604
RECORD_TITLE: 3,5-Diiodothyronine; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0fvi-1900000000-a67c2c4f079714cf5487
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
  51.0274 1.7 47
  64.0352 1 28
  65.0417 5.7 160
  66.0511 0.5 14
  74.0175 0.9 25
  75.0257 0.8 22
  76.0332 1.1 30
  76.0421 0.5 14
  77.0416 10.1 284
  77.0665 0.4 11
  78.0374 0.5 14
  78.0487 3.8 106
  79.0445 1.8 50
  79.0575 0.4 11
  81.0356 3.2 90
  87.0259 0.9 25
  89.04 13.4 377
  90.0114 0.5 14
  90.0487 5.2 146
  91.0166 0.4 11
  91.0554 2.3 64
  92.027 0.8 22
  93.0376 0.7 19
  94.0427 0.8 22
  101.0383 0.7 19
  102.0467 8.6 242
  103.0538 1.2 33
  104.0488 9.2 258
  105.0334 3.3 92
  105.0564 1.7 47
  106.0406 0.7 19
  107.0502 0.9 25
  109.0281 0.4 11
  113.0396 0.8 22
  114.0448 0.7 19
  115.0543 28.2 793
  116.0497 0.4 11
  116.0596 0.6 16
  117.0569 2.7 75
  118.0408 0.5 14
  119.0122 0.5 14
  119.0228 0.5 14
  125.039 0.5 14
  126.0453 3.3 92
  127.0547 12.5 351
  128.062 33.4 939
  129.068 0.7 19
  131.0496 1.1 30
  132.0439 0.5 14
  138.0476 0.4 11
  139.0545 12.3 346
  140.0603 0.6 16
  140.0687 0.7 19
  141.0691 16.9 475
  142.0743 0.6 16
  144.0564 0.7 19
  149.0418 0.4 11
  150.0457 2.9 81
  151.0542 10.8 303
  152.0622 35.5 999
  153.0699 4.4 123
  154.0667 1.8 50
  155.0489 5.9 166
  156.0565 1 28
  157.0613 0.5 14
  162.0459 0.9 25
  163.0522 2.6 73
  164.0616 1.9 53
  165.0696 2.2 61
  166.0648 0.6 16
  167.0724 2.6 73
  168.0565 3.5 98
  168.0809 0.9 25
  169.0641 5.7 160
  170.0711 0.7 19
  178.0638 0.8 22
  179.0455 1.1 30
  180.0581 0.5 14
  180.0818 1 28
  181.0637 6.3 177
  183.0442 1 28
  184.0523 3 84
  196.0755 1.7 47
  197.0598 15.6 438
  206.0587 0.4 11
  207.0665 0.5 14
  208.0504 0.4 11
  223.0609 1.3 36
  224.0716 0.5 14
//