ACCESSION: MSBNK-BAFG-CSL2311107012
RECORD_TITLE: Febantel; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-001i-0093000000-3c9a75d60dfb91887b5b
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  45.0435 26 44
  83.0268 12.9 22
  109.011 15.8 27
  149.0171 7.3 12
  190.0076 14.6 25
  203.0693 8.3 14
  204.0773 14.5 24
  214.0491 20.7 35
  227.0649 114.4 196
  229.0359 30.6 52
  237.0485 8.3 14
  239.0642 19.6 33
  243.0589 6.9 11
  246.0748 6.7 11
  253.0431 20.4 35
  254.074 6.8 11
  255.0591 10.5 18
  261.0627 20.1 34
  264.0585 6.9 11
  265.0423 10.9 18
  266.0384 12 20
  267.0469 93.1 160
  268.0535 114.8 197
  268.0879 6.3 10
  269.0733 12.7 21
  278.0379 11.4 19
  280.0548 580.2 999
  282.0701 82.6 142
  293.0497 11.4 19
  294.0337 21.4 36
  297.0698 36.5 62
  308.0496 25.3 43
  311.0598 19.4 33
  312.0812 213.6 367
  321.0803 9.3 16
  323.0606 194.9 335
  325.0755 29.7 51
  339.0922 25.4 43
  340.076 14.5 24
//