ACCESSION: MSBNK-BAFG-CSL2311107013
RECORD_TITLE: Febantel; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0aor-1920000000-881485b184dcaade4d29
PK$NUM_PEAK: 196
PK$PEAK: m/z int. rel.int.
  45.0431 18.2 474
  51.0298 0.6 15
  56.0187 0.9 23
  59.0181 0.7 18
  64.0343 0.7 18
  65.0305 0.6 15
  65.0434 10.5 273
  66.0511 0.6 15
  68.0166 0.4 10
  68.9837 3.2 83
  69.0124 1.6 41
  69.9971 0.6 15
  75.0245 0.6 15
  76.0229 1 26
  76.0339 1.2 31
  77.0303 2.5 65
  77.0427 4.8 125
  78.0375 1.7 44
  78.0487 2.4 62
  79.0457 1.4 36
  81.993 0.4 10
  83.026 5.7 148
  88.0227 1 26
  89.0302 2.4 62
  90.0357 4.1 106
  91.0442 7 182
  92.0376 0.5 13
  92.0513 1.7 44
  93.058 2.1 54
  93.9862 0.4 10
  94.9964 1.4 36
  95.9915 0.5 13
  101.0286 2 52
  102.0354 1.9 49
  102.0466 0.7 18
  103.0291 2.3 59
  103.0417 3.6 93
  104.0388 12.7 331
  105.0447 4.2 109
  106.0527 2.1 54
  107.0618 0.5 13
  108.0025 1.7 44
  109.0114 21.3 555
  110.0176 0.4 10
  113.0383 0.4 10
  115.0299 2.8 73
  115.0546 1.4 36
  116.0373 28.4 740
  116.0736 0.9 23
  117.044 4.1 106
  118.0529 26.1 680
  118.0926 0.8 20
  119.0249 0.4 10
  119.0615 1.5 39
  119.9906 1.5 39
  120.9982 0.9 23
  121.03 0.5 13
  121.0765 0.9 23
  122.007 10.9 284
  122.033 0.9 23
  123.0124 0.5 13
  125.0372 0.4 10
  126.0449 0.5 13
  127.0549 4.4 114
  128.0417 1.5 39
  128.0613 1.7 44
  129.0451 4.1 106
  129.068 0.4 10
  130.041 9.1 237
  131.0268 1.4 36
  131.0509 22.5 586
  131.9909 1.1 28
  132.032 0.6 15
  132.0683 0.9 23
  133.0641 1.5 39
  134.0095 1.2 31
  134.0465 1.2 31
  135.0546 1.4 36
  136.0092 0.4 10
  138.0446 0.7 18
  139.0546 19.4 506
  139.1298 0.5 13
  140.0496 2.5 65
  142.0405 2.1 54
  143.0481 19.3 503
  144.033 1.4 36
  144.0548 4 104
  145.0409 3.1 80
  145.0635 4 104
  146.0198 0.5 13
  146.0391 1.8 46
  146.0712 0.9 23
  147.0007 5.6 146
  147.0264 0.7 18
  148.0094 1 26
  149.0168 2.8 73
  149.0361 0.5 13
  150.0256 2 52
  150.0484 0.4 10
  151.0543 3.4 88
  152.0614 4.1 106
  153.0579 1.4 36
  153.0726 0.5 13
  154.0651 4.8 125
  158.0189 0.7 18
  158.0341 3 78
  158.0722 0.7 18
  159.0021 2.4 62
  159.0431 32.7 852
  159.0785 0.4 10
  160.0508 1.1 28
  161.0325 1.6 41
  162.0167 0.7 18
  163.0218 0.8 20
  164.0238 0.5 13
  164.0485 5.5 143
  165.0571 2.3 59
  166.0656 4 104
  167.0721 1.4 36
  169.0105 0.8 20
  170.0196 1.9 49
  170.0349 1.9 49
  171.0269 38.3 999
  172.0225 1.4 36
  172.0496 11.5 299
  173.0361 0.4 10
  173.0578 3.7 96
  174.013 1.2 31
  175.0205 0.9 23
  176.048 1.8 46
  177.0577 6.4 166
  178.0634 2 52
  179.0608 1.7 44
  180.0688 1.9 49
  181.072 0.7 18
  182.0183 2 52
  183.0252 10 260
  184.0338 7.7 200
  185.0328 1.7 44
  186.0334 4.9 127
  187.0456 0.4 10
  190.0073 5.4 140
  191.014 1.1 28
  191.0593 2.5 65
  192.0689 3 78
  193.0735 1.5 39
  194.083 0.9 23
  195.0195 1 26
  196.0215 17.2 448
  197.0279 3.3 86
  198.0372 8.8 229
  199.0449 2.9 75
  202.0056 1.7 44
  203.0148 1.9 49
  203.059 0.7 18
  204.0733 1.2 31
  205.0753 2.2 57
  206.0729 1.3 33
  207.0128 0.5 13
  207.0884 1.4 36
  208.0209 4 104
  209.0297 23.8 620
  210.0328 4.7 122
  211.0318 7.7 200
  212.055 0.5 13
  213.0514 0.6 15
  218.0698 0.8 20
  219.0816 1.8 46
  220.0897 0.4 10
  221.0148 0.7 18
  222.0266 0.5 13
  223.0309 3.4 88
  224.04 15.9 414
  225.0201 0.6 15
  225.0481 4.7 122
  227.0612 0.4 10
  233.0188 0.7 18
  233.0598 0.6 15
  234.0674 0.6 15
  235.0328 1.3 33
  235.0737 1.8 46
  236.035 0.7 18
  237.046 5.3 138
  238.0437 8.5 221
  239.0555 2.2 57
  240.0597 0.7 18
  246.0655 3.4 88
  247.075 0.5 13
  250.0431 0.7 18
  252.0303 0.6 15
  252.0558 0.4 10
  265.0304 5.8 151
  266.0365 9.5 247
  268.0522 0.4 10
  278.0373 1.1 28
  280.0533 0.5 13
//