ACCESSION: MSBNK-BAFG-CSL2311092485
RECORD_TITLE: Febantel; LC-ESI-QTOF; MS2; 150 V
DATE: 2023.11.09
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$NAME: Febantel
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₀H₂₂N₄O₆S
CH$EXACT_MASS: 446.126
CH$SMILES: COCC(=O)Nc1cc(Sc2ccccc2)ccc1NC(NC(=O)OC)=NC(=O)OC
CH$IUPAC: InChI=1S/C20H22N4O6S/c1-28-12-17(25)21-16-11-14(31-13-7-5-4-6-8-13)9-10-15(16)22-18(23-19(26)29-2)24-20(27)30-3/h4-11H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26,27)
CH$LINK: CAS 58306-30-2
CH$LINK: INCHIKEY HMCCXLBXIJMERM-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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 13.085 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 445.1187
MS$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$SPLASH: splash10-0a4i-6900000000-f87fd55e8da444fc3886
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  42.0035 0.4 235
  57.9768 0.9 528
  65.0182 0.4 235
  65.0312 0.2 117
  81.9771 0.7 411
  105.977 0.4 235
  106.9855 0.1 58
  108.9905 0.3 176
  129.0362 0.2 117
  132.9848 0.4 235
  135.0006 0.2 117
  159.9973 1.7 999
  160.0244 0.1 58
  161.0017 0.1 58
  189.0079 0.1 58
//