ACCESSION: MSBNK-BAFG-CSL2311107011
RECORD_TITLE: Febantel; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-001i-0190000000-3b821eb6620ecc4fcd54
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  45.0433 24.4 61
  83.0265 17.7 44
  109.0117 40.6 102
  118.0529 5.7 14
  145.0628 6.8 17
  146.0475 7.3 18
  149.0172 11.8 29
  159.0433 12.4 31
  171.0424 13.6 34
  172.0509 14.7 37
  173.0577 9.9 24
  174.0414 6.2 15
  183.0252 4.5 11
  190.0068 14.4 36
  198.0368 6.3 15
  202.0066 16.6 41
  202.0484 4.3 10
  203.0664 5 12
  204.0768 16.7 42
  209.0263 5.1 12
  210.0377 5.3 13
  213.0413 5.7 14
  214.0476 9.9 24
  225.0471 17.9 45
  227.0637 79.3 199
  229.0352 25.9 65
  237.0476 25.2 63
  238.0558 5.4 13
  239.0631 22.4 56
  240.0621 11.6 29
  243.0589 7.6 19
  246.0656 5.8 14
  247.0734 11.2 28
  252.0584 6.3 15
  253.0429 30.1 75
  254.0729 8.1 20
  255.0586 4.9 12
  261.0595 7.9 19
  265.0369 14.6 36
  266.0375 37.6 94
  267.0459 114.9 289
  268.0538 67.8 170
  269.0744 10.9 27
  278.0376 14.5 36
  280.0537 396.7 999
  282.0688 40.7 102
  293.048 10.9 27
  294.0317 10.6 26
  297.069 11.4 28
  308.0483 9.5 23
  311.0578 7.3 18
  312.0787 14.1 35
  323.0595 40.3 101
  325.074 11.3 28
//