ACCESSION: MSBNK-BAFG-CSL2311107000
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$SPLASH: splash10-001i-0093000000-f42df976f4aee0953592
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  45.0423 13.5 59
  83.0275 9 39
  109.0119 17.5 77
  118.0528 2.7 11
  145.0648 3.5 15
  146.0472 3.3 14
  149.0177 5.5 24
  159.0433 6.1 26
  171.043 6.7 29
  172.0518 6.7 29
  173.0586 5.4 23
  190.0074 8.9 39
  198.0375 3.2 14
  202.0067 6.9 30
  203.0685 3.8 16
  204.0767 8 35
  210.0375 3 13
  213.0423 3.6 15
  214.0488 8.1 35
  225.0497 7.7 33
  227.0642 58.5 258
  229.036 15.9 70
  237.0492 10.2 45
  238.0544 5.5 24
  239.0636 12.4 54
  240.0614 5.3 23
  242.0466 2.3 10
  243.0584 3.5 15
  246.0723 5.3 23
  247.0746 5.4 23
  252.0609 3.5 15
  253.0432 14 61
  253.0781 2.5 11
  254.0742 3.5 15
  255.0584 4.7 20
  261.0614 10.7 47
  264.0589 3.9 17
  265.0384 6.6 29
  266.0394 14.8 65
  267.0466 57.6 254
  268.0538 46.2 203
  268.0872 3.2 14
  269.0746 7.1 31
  278.038 8.4 37
  280.0546 226.3 999
  282.07 39 172
  293.0478 6.5 28
  294.0332 11.3 49
  297.0701 17.1 75
  300.0802 3.1 13
  308.0498 13.2 58
  311.0604 10.1 44
  312.0807 101.2 446
  321.0802 4.4 19
  323.0603 87.5 386
  325.0754 11.6 51
  339.0899 12.7 56
  340.0753 15.9 70
  344.1074 3.6 15
//