ACCESSION: MSBNK-BAFG-CSL2311107009
RECORD_TITLE: Febantel; LC-ESI-QTOF; MS2; 20 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$NAME: Febantel
CH$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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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$FOCUSED_ION: PRECURSOR_M/Z 447.1333
MS$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$SPLASH: splash10-03dl-0029000000-dcef86262df996df861b
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  227.065 3.8 49
  229.0345 1.2 15
  261.0627 5.9 77
  267.0448 2.6 34
  268.0542 7.3 95
  280.0551 20.2 265
  282.069 5.1 66
  294.0353 1.3 17
  297.0708 4.8 63
  300.0811 3.1 40
  306.0972 4.5 59
  308.0499 2.9 38
  311.058 2.2 28
  312.0812 76.1 999
  321.0787 0.9 11
  323.061 25.2 330
  325.0788 2.7 35
  339.0945 3.2 42
  340.0762 32.1 421
  344.1067 11.8 154
//