ACCESSION: MSBNK-BAFG-CSL23111011786
RECORD_TITLE: L-Thyronine; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-014i-5900000000-8016d418b117ca45c80b
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  39.0227 0.5 12
  53.0384 1.3 31
  63.0228 0.4 9
  65.0383 6.5 157
  66.0465 2.9 70
  77.0389 2.7 65
  79.0543 0.8 19
  81.0334 16.1 390
  91.0546 9.5 230
  92.0624 1.8 43
  93.034 0.9 21
  93.0582 1.2 29
  94.0415 19.4 470
  102.0458 1 24
  103.0539 1.8 43
  104.049 5.3 128
  107.0519 0.9 21
  109.0284 10.7 259
  110.037 0.9 21
  115.0542 6.5 157
  117.0569 1.7 41
  118.0653 41.2 999
  119.0491 0.5 12
  119.0734 15.9 385
  127.0528 0.4 9
  128.063 1.5 36
  139.0558 0.4 9
  141.0693 5.1 123
  152.0611 1.1 26
  153.0714 1.2 29
  164.0639 0.9 21
  165.0696 3.4 82
  168.0574 1.6 38
  169.061 0.7 16
  181.0656 1.3 31
  183.0808 0.4 9
  194.0743 0.7 16
//