ACCESSION: MSBNK-BAFG-CSL23111011801
RECORD_TITLE: L-Thyronine; 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$NAME: L-Thyronine
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₅H₁₅NO₄
CH$EXACT_MASS: 273.1001
CH$SMILES: N[C@@H](Cc1ccc(Oc2ccc(O)cc2)cc1)C(O)=O
CH$IUPAC: InChI=1S/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19)/t14-/m0/s1
CH$LINK: CAS 1596-67-4
CH$LINK: INCHIKEY KKCIOUWDFWQUBT-AWEZNQCLSA-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 5.619 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 274.1074
MS$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$SPLASH: splash10-014l-3900000000-ffd6cd11a0f062f58352
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  53.0386 0.6 25
  65.0379 3.8 161
  66.0456 1 42
  77.0374 0.9 38
  79.054 0.4 17
  81.0337 8.2 348
  91.0549 3.8 161
  92.0624 1.1 46
  93.0336 1.5 63
  94.0413 17.3 735
  102.0441 0.4 17
  103.0533 1 42
  104.0486 1.7 72
  106.0647 0.5 21
  107.047 0.5 21
  109.0286 12.9 548
  115.0545 2.4 102
  117.0667 0.9 38
  118.0652 23.5 999
  119.0505 0.7 29
  119.0728 22.1 939
  120.084 0.5 21
  128.0605 0.7 29
  141.0701 8.3 352
  144.0611 0.4 17
  152.0614 0.6 25
  153.0714 1.1 46
  155.0877 0.6 25
  165.0687 4 170
  168.0576 1.5 63
  169.0639 3.4 144
  181.0669 1 42
  194.0742 0.6 25
  197.0612 0.9 38
  210.068 0.8 34
  211.0773 1.3 55
  215.0691 1.9 80
//