ACCESSION: MSBNK-BAFG-CSL23111011798
RECORD_TITLE: L-Thyronine; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-014l-7900000000-27912deab18b6e7fb110
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  53.0384 1.5 59
  63.0232 0.5 19
  65.0384 6 239
  66.0458 2.8 111
  77.0382 3.6 143
  78.0464 0.6 23
  81.0334 10.9 435
  89.0372 0.5 19
  90.0448 0.4 15
  91.054 12.1 483
  92.0629 1.1 43
  93.0315 0.4 15
  93.0548 0.6 23
  94.0411 8.8 351
  102.0459 1.1 43
  103.0535 1.2 47
  104.0503 4.9 195
  107.049 0.6 23
  109.0286 3.2 127
  110.0381 0.6 23
  115.0535 5 199
  117.0575 2.1 83
  118.0653 25 999
  119.0727 3.6 143
  127.0557 0.7 27
  128.0605 1.3 51
  139.0542 1 39
  141.0693 1.7 67
  151.052 0.5 19
  152.0622 1.5 59
  153.0707 0.6 23
  163.0569 0.4 15
  165.0711 1.6 63
  168.0559 1.2 47
  181.0714 0.8 31
//