ACCESSION: MSBNK-BAFG-CSL2311107006
RECORD_TITLE: Febantel; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0159-0390000000-67c0008addeabe83e7f7
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  45.043 21 104
  78.0504 3.1 15
  83.0268 14.7 72
  109.0119 63 312
  116.0371 2.4 11
  118.0527 16.5 81
  122.0064 2.7 13
  131.0593 2.1 10
  132.0692 2.7 13
  143.0481 5.6 27
  145.0396 3.6 17
  145.0642 9.1 45
  146.0468 7.4 36
  149.0172 14.2 70
  158.0355 2.1 10
  159.0014 5.3 26
  159.0432 27.9 138
  159.0767 2.2 10
  161.0344 3.8 18
  170.034 4.3 21
  171.0431 42.9 212
  172.0508 17.6 87
  173.0589 15.5 76
  174.0426 3.6 17
  183.0267 12 59
  184.0351 2.9 14
  185.0423 2.6 12
  186.0303 8.1 40
  190.008 12.8 63
  198.0384 15.3 75
  199.0458 5.9 29
  202.0081 24 118
  202.0543 2.9 14
  203.0148 11.3 56
  203.0703 2.1 10
  204.0237 2.3 11
  204.0762 15.6 77
  205.079 3.8 18
  209.0307 11.8 58
  210.0376 10.7 53
  213.0442 6.6 32
  214.0471 2.4 11
  219.08 5.1 25
  223.0359 4.2 20
  224.0409 8.7 43
  225.0482 28.9 143
  226.0549 2.1 10
  227.0639 42 208
  229.0364 18.5 91
  235.0744 3.2 15
  237.0489 25.5 126
  238.0519 9.3 46
  239.0641 19.1 94
  240.0602 12.1 59
  243.0588 2.6 12
  246.0671 9.3 46
  247.0744 11.3 56
  248.0818 10.4 51
  252.0601 6.1 30
  253.0435 20.6 102
  253.0774 2.1 10
  254.0741 4.8 23
  265.0325 12.8 63
  266.0391 67.2 333
  267.0475 110.7 548
  268.0538 34.8 172
  269.0743 4.5 22
  278.0381 11.6 57
  280.055 201.5 999
  282.069 12.7 62
  293.0501 2.9 14
  294.0354 2.1 10
  308.0497 3.4 16
  311.0581 2.1 10
  323.0599 6.1 30
//