ACCESSION: MSBNK-BAFG-CSL23111011791
RECORD_TITLE: L-Thyronine; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-014i-2920000000-aa0ea4a9736e5d650e82
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  65.0386 2.5 47
  66.0461 0.6 11
  77.0386 0.8 15
  81.0334 4.7 88
  91.0537 3 56
  92.0622 0.9 16
  93.0331 4.2 79
  94.0414 22.4 421
  103.0545 1 18
  104.0495 1.4 26
  106.0636 0.7 13
  109.0287 22.2 417
  110.0372 0.8 15
  115.0551 1.6 30
  118.0653 18.1 340
  119.0493 0.7 13
  119.0731 53.1 999
  120.0566 0.6 11
  120.081 2.1 39
  141.0698 12.2 229
  144.0578 0.6 11
  147.0439 0.6 11
  153.0706 1.6 30
  155.0847 2.6 48
  159.0813 1.7 31
  165.0696 6.2 116
  168.0596 1.6 30
  169.0653 16.9 317
  171.0817 0.8 15
  181.059 0.7 13
  183.0797 2 37
  187.0751 4.2 79
  194.0745 1.2 22
  197.0604 2.5 47
  199.0774 1.5 28
  210.0667 1.2 22
  211.0748 9 169
  215.0712 35.4 666
  228.1011 2.3 43
//