ACCESSION: MSBNK-BAFG-CSL2311107010
RECORD_TITLE: Febantel; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-004j-5900000000-927799b60a29c227c1c1
PK$NUM_PEAK: 123
PK$PEAK: m/z int. rel.int.
  45.0427 8.3 455
  45.067 0.4 21
  51.0309 2.9 159
  52.025 0.9 49
  52.0384 0.8 43
  56.0196 0.4 21
  61.0216 0.6 32
  65.0306 2 109
  65.0431 6.3 345
  66.0516 0.7 38
  68.984 5.8 318
  69.0089 0.6 32
  69.9949 1.1 60
  74.0179 0.8 43
  75.0134 1 54
  75.0267 2.3 126
  76.0224 8.5 466
  76.0697 0.5 27
  77.0361 18.2 999
  77.0755 0.4 21
  78.0374 5.6 307
  79.0451 1.6 87
  80.0535 1.1 60
  81.9917 0.8 43
  83.0278 1.2 65
  88.021 1.7 93
  88.0366 0.6 32
  89.0276 3.5 192
  89.0407 2 109
  90.0363 3.2 175
  91.045 9.1 499
  91.0649 0.5 27
  92.0386 0.7 38
  92.0522 1.4 76
  92.98 1.3 71
  93.0588 0.9 49
  94.07 0.4 21
  94.9965 2.2 120
  95.9923 0.4 21
  96.0049 0.4 21
  101.0389 2.1 115
  102.034 1.7 93
  102.0465 1.7 93
  103.0321 3.2 175
  104.0375 6.5 356
  104.0566 0.9 49
  105.0445 4.1 225
  106.0529 0.9 49
  107.0634 0.6 32
  108.0049 0.7 38
  109.0102 1.2 65
  113.0395 2.5 137
  114.0488 1.3 71
  115.0306 0.8 43
  115.0538 3.2 175
  116.0373 5.9 323
  117.0443 1.6 87
  117.0608 0.4 21
  118.0532 4.1 225
  119.0605 1 54
  119.9896 1 54
  120.9993 0.4 21
  122.006 2.3 126
  125.0399 1.8 98
  126.0478 3.5 192
  127.0548 7.8 428
  128.0607 1.2 65
  129.0446 1.3 71
  130.0413 2 109
  131.0466 1 54
  131.0589 2.1 115
  134.0172 1.2 65
  137.038 1.9 104
  138.0465 2.9 159
  139.0544 13.3 730
  139.0998 0.5 27
  140.0501 6.6 362
  143.048 0.7 38
  145.0119 1.2 65
  145.069 0.4 21
  146.0206 0.6 32
  146.0709 0.5 27
  147.0002 0.9 49
  149.0407 0.6 32
  150.046 3.2 175
  151.0529 2.4 131
  152.0589 4.7 257
  153.0572 1.1 60
  154.064 1.1 60
  158.019 1.9 104
  159.0155 1 54
  159.0414 1.2 65
  163.0396 0.7 38
  164.0495 6 329
  165.0445 0.6 32
  165.0558 1.1 60
  166.0642 1 54
  169.0099 2.1 115
  170.0178 2.5 137
  171.027 9.8 537
  172.0288 0.5 27
  172.0483 0.9 49
  176.0498 0.8 43
  177.0572 2.8 153
  178.0574 0.6 32
  179.058 0.6 32
  182.0193 1.3 71
  183.0177 1.8 98
  183.0328 0.5 27
  184.022 0.4 21
  184.0364 0.8 43
  186.0324 0.7 38
  191.0646 0.6 32
  194.003 0.5 27
  195.021 0.8 43
  196.0217 9.5 521
  197.0256 1 54
  207.0132 0.6 32
  208.0209 1 54
  209.0283 1 54
  210.026 0.8 43
  211.0316 0.6 32
  224.0369 0.5 27
//