ACCESSION: MSBNK-BAFG-CSL2311107007
RECORD_TITLE: Febantel; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-06dj-1910000000-9bb47509ff28398a072c
PK$NUM_PEAK: 177
PK$PEAK: m/z int. rel.int.
  45.0433 14 494
  45.0719 0.5 17
  51.0295 0.8 28
  63.0371 0.4 14
  64.0358 1.2 42
  65.0317 1 35
  65.0435 9.8 345
  66.0509 0.4 14
  68.0172 0.6 21
  68.9842 2 70
  68.9977 0.5 17
  69.013 0.6 21
  69.997 0.6 21
  75.0139 0.4 14
  75.0241 0.7 24
  76.0214 1.8 63
  76.0343 1.7 60
  77.0376 11.3 398
  78.0376 1.4 49
  78.0485 1.8 63
  79.0455 1.5 52
  83.0274 3.7 130
  88.0202 1.1 38
  89.0276 2.1 74
  89.0399 1 35
  90.0358 4.2 148
  91.0302 0.6 21
  91.0442 7.1 250
  92.0404 0.9 31
  92.0519 1.4 49
  93.0606 1.8 63
  94.996 1.8 63
  96.0036 0.6 21
  101.0284 1.7 60
  102.0358 3.1 109
  103.0389 6.4 225
  104.0381 14 494
  104.0826 0.7 24
  105.0456 4 141
  106.0535 2.1 74
  107.0607 0.7 24
  108.0034 1.6 56
  108.9977 0.5 17
  109.0112 11.5 405
  113.0394 0.5 17
  115.0299 2.2 77
  115.0553 2.6 91
  116.0376 26.6 938
  116.0659 0.6 21
  117.0449 2.9 102
  118.0532 18.1 638
  118.0821 0.6 21
  119.06 1.6 56
  119.9912 1.5 52
  120.9997 1.5 52
  122.0062 10.4 367
  126.0475 0.7 24
  127.0544 6 211
  128.0388 0.6 21
  128.061 1.7 60
  129.0459 3 105
  129.07 0.7 24
  130.0407 6.4 225
  131.0283 1 35
  131.0507 17.6 621
  131.9932 0.5 17
  132.0294 0.5 17
  132.0704 0.9 31
  133.0002 0.7 24
  133.0612 0.9 31
  134.0191 0.9 31
  134.0459 0.5 17
  135.0003 0.5 17
  135.0546 1.1 38
  137.0375 0.5 17
  138.0493 1.5 52
  139.0545 18.9 667
  140.05 4.1 144
  141.0696 0.8 28
  142.0401 1.4 49
  143.0478 10.4 367
  144.0339 0.7 24
  144.0565 2.9 102
  145.0125 0.5 17
  145.0404 2 70
  145.0648 2.8 98
  146.0161 0.5 17
  146.0357 1.6 56
  146.0724 0.6 21
  147.0017 3 105
  147.0303 1.2 42
  148.0095 0.6 21
  149.0182 2.3 81
  150.027 0.9 31
  150.0455 1 35
  151.0558 2.6 91
  152.0609 5.7 201
  153.058 1.9 67
  154.0663 4.2 148
  158.019 0.8 28
  158.0337 1.6 56
  158.0714 0.8 28
  159.0022 1.6 56
  159.0431 18.4 649
  160.0112 0.7 24
  160.0546 1 35
  161.0184 1 35
  163.0246 1 35
  164.0295 0.6 21
  164.0507 4.2 148
  165.0578 2.6 91
  166.0669 3.5 123
  167.0759 0.9 31
  169.0109 0.8 28
  170.0196 2.2 77
  170.0371 0.6 21
  171.0273 28.3 999
  172.0336 3 105
  172.0515 6.5 229
  173.0321 0.7 24
  173.056 1.5 52
  175.0203 0.4 14
  176.0506 1.1 38
  177.0569 6.6 232
  178.0508 0.6 21
  178.0631 1 35
  179.0594 1.9 67
  180.0661 0.6 21
  180.0796 0.7 24
  181.0797 0.8 28
  182.0184 2.5 88
  183.0249 5.8 204
  184.0198 0.7 24
  184.0346 5.1 180
  185.0293 1.3 45
  186.036 2.6 91
  190.0061 2.8 98
  190.0558 0.4 14
  191.0135 0.5 17
  191.0605 2.6 91
  192.0689 2.5 88
  193.076 0.9 31
  194.0899 0.6 21
  195.014 0.8 28
  196.0225 15.6 550
  196.0911 0.4 14
  197.0289 3.2 112
  198.0372 4.7 165
  199.0456 1.9 67
  200.0428 0.5 17
  202.0047 0.5 17
  203.0165 1 35
  203.0575 0.4 14
  205.0761 1.8 63
  206.075 1.6 56
  207.0775 0.6 21
  207.0933 0.4 14
  208.0211 3.9 137
  209.0298 15.1 533
  210.0294 5.2 183
  211.0334 7.8 275
  213.0491 0.5 17
  219.0801 1 35
  221.014 0.4 14
  223.0327 2.2 77
  224.0398 10.6 374
  225.0478 2.1 74
  235.0351 1 35
  235.0736 0.5 17
  237.0452 2.9 102
  238.0469 3.3 116
  239.0532 1.3 45
  246.0651 1.4 49
  252.0267 0.7 24
  265.0321 2.7 95
  266.0366 1.8 63
  278.0404 0.5 17
//