ACCESSION: MSBNK-BAFG-CSL23111011795
RECORD_TITLE: L-Thyronine; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-014l-9700000000-7d3e79ab59d83976b483
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  39.0233 1 58
  51.0222 0.6 35
  53.0381 1.8 105
  65.0381 5.9 346
  66.0461 3.2 188
  76.028 0.4 23
  77.038 5 293
  78.0468 0.6 35
  79.0545 0.4 23
  81.033 9.1 534
  89.0386 1 58
  91.0537 14.8 869
  92.0633 0.7 41
  93.0319 0.5 29
  93.0562 0.6 35
  94.0408 5.6 329
  102.047 0.9 52
  103.0551 0.7 41
  104.0491 4 235
  107.047 0.5 29
  109.0268 1.8 105
  115.0536 5.7 334
  117.0569 2.7 158
  118.0645 17 999
  119.0723 1.6 94
  127.0532 0.8 47
  128.0614 1.5 88
  139.0542 1.5 88
  141.0684 0.7 41
  151.0553 0.5 29
  152.0599 1.2 70
  153.0685 0.5 29
  163.0533 0.7 41
  164.063 1 58
  165.0682 0.9 52
  181.0661 0.5 29
//