ACCESSION: MSBNK-BAFG-CSL23111011794
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$SPLASH: splash10-014i-2940000000-983fcfe993cb210c057e
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  65.0387 3.6 92
  66.0467 0.9 23
  77.0379 0.8 20
  81.0337 8.1 208
  91.0543 4.4 112
  92.0618 1 25
  93.0334 2.5 64
  94.0414 19.2 493
  102.0456 0.4 10
  103.0551 1.3 33
  104.0505 2.6 66
  106.0674 0.7 17
  107.0493 0.7 17
  109.0287 17.1 439
  110.0368 0.6 15
  115.0543 3 77
  117.0564 0.7 17
  117.0698 0.5 12
  118.0652 21.8 559
  119.0731 37.8 970
  120.0584 0.4 10
  120.0805 1.9 48
  128.0636 1 25
  141.0698 8.7 223
  144.057 0.7 17
  147.0459 0.7 17
  152.0634 0.6 15
  153.0686 0.7 17
  153.0753 0.4 10
  155.0854 1.5 38
  159.0822 1 25
  164.0625 0.6 15
  165.0702 5.5 141
  168.0549 1 25
  169.0657 9.5 243
  171.0734 0.4 10
  181.0649 0.8 20
  183.0815 1.9 48
  187.0755 4.8 123
  194.0726 0.9 23
  197.058 2.2 56
  199.081 0.7 17
  210.0699 0.7 17
  211.0758 9.8 251
  215.0716 38.9 999
  228.1025 12.6 323
  239.0725 0.5 12
  257.0833 2.8 71
//