ACCESSION: MSBNK-BAFG-CSL2311106999
RECORD_TITLE: Febantel; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0avi-1930000000-0772e8fed771ff25da39
PK$NUM_PEAK: 186
PK$PEAK: m/z int. rel.int.
  45.0422 15.3 327
  45.0676 0.6 12
  56.0199 0.6 12
  64.0358 0.5 10
  65.0299 0.6 12
  65.043 10.9 233
  68.9837 2.1 44
  69.0131 1 21
  76.022 0.5 10
  76.0352 0.5 10
  77.0287 1 21
  77.0416 3.1 66
  78.0362 0.8 17
  78.048 3 64
  79.0459 0.8 17
  83.0266 5.9 126
  88.0203 1.1 23
  89.0274 1.3 27
  90.0367 2.3 49
  91.0428 5.4 115
  93.0586 1.7 36
  94.9954 0.5 10
  101.028 1 21
  102.0353 1.3 27
  103.0286 1.3 27
  103.0417 2.6 55
  104.0378 8.8 188
  105.0456 3.4 72
  106.0536 1.8 38
  108.0042 0.8 17
  109.0115 36.4 778
  110.0204 0.6 12
  115.0306 2.1 44
  115.055 1.2 25
  116.0375 24.8 530
  117.0439 2.1 44
  117.06 0.8 17
  118.0531 29.5 631
  119.0605 1.9 40
  119.9922 0.9 19
  121.0055 1.4 29
  121.0775 0.7 14
  122.0059 10.6 226
  123.0135 0.5 10
  127.0546 2 42
  128.0362 1.3 27
  128.0621 1.3 27
  129.0442 4.2 89
  129.0668 0.5 10
  130.0412 8.2 175
  131.0265 1.2 25
  131.0521 22.8 487
  131.9926 0.7 14
  132.0676 3.4 72
  133.0396 1.3 27
  133.0639 0.6 12
  134.0053 0.5 10
  134.0478 1 21
  135.055 2.2 47
  136.0206 0.6 12
  138.0436 0.6 12
  139.0544 16.4 350
  140.051 1.4 29
  141.0722 0.5 10
  142.0408 2.5 53
  143.0486 24.5 524
  144.0335 3.6 77
  144.0555 3.3 70
  145.0399 3.5 74
  145.064 5.6 119
  146.015 0.5 10
  146.041 2 42
  146.0705 0.7 14
  147.0021 6.4 136
  148.0082 1.1 23
  149.0176 4.4 94
  150.0259 1.5 32
  151.0537 2.5 53
  152.0631 1.8 38
  153.0559 1 21
  153.0686 0.6 12
  154.0656 4.4 94
  158.035 4.8 102
  158.0699 1.1 23
  159.0018 4.9 104
  159.0432 45.5 973
  160.0094 0.8 17
  160.0503 2.2 47
  161.0166 0.6 12
  161.0341 1.9 40
  162.0238 1.2 25
  163.0273 1.4 29
  164.0488 3 64
  165.0582 1.5 32
  166.0649 3.6 77
  167.0734 1.3 27
  168.0736 0.5 10
  170.0363 3.6 77
  171.0321 46.7 999
  171.0845 0.6 12
  172.0218 0.6 12
  172.0505 16.1 344
  173.0592 5.3 113
  174.0114 1.2 25
  174.0666 0.6 12
  174.9972 0.7 14
  175.0204 1 21
  176.0301 0.5 10
  176.0486 1.2 25
  177.0368 0.8 17
  177.0568 4.4 94
  178.0644 2.3 49
  179.0612 1.5 32
  180.0771 1.7 36
  181.076 0.8 17
  182.019 1.6 34
  183.0266 12.7 271
  184.034 8.4 179
  185.033 2.4 51
  186.0332 8.3 177
  187.0215 0.6 12
  187.041 0.7 14
  190.0069 7.4 158
  190.055 0.7 14
  191.0158 2.2 47
  191.0614 1.8 38
  192.0688 3.9 83
  193.0769 1.9 40
  194.0843 1.2 25
  196.0224 12.3 263
  197.0296 3.5 74
  198.037 12.2 260
  199.0458 3.9 83
  202.0067 3.2 68
  202.064 0.7 14
  203.0146 5.7 121
  203.0596 0.6 12
  204.0784 2.3 49
  205.0769 4.2 89
  206.072 1.5 32
  207.0761 0.7 14
  207.0917 1.6 34
  208.0215 4.4 94
  209.0299 29.6 633
  209.0662 0.6 12
  210.0312 6.6 141
  211.0336 6.6 141
  212.0477 0.9 19
  213.0421 1.2 25
  218.0713 1 21
  219.0796 3.1 66
  220.09 1.1 23
  222.0271 0.6 12
  223.0322 4.9 104
  223.0671 0.5 10
  224.0402 22.3 477
  224.0843 0.6 12
  225.0235 0.9 19
  225.0486 7.8 166
  226.0563 0.6 12
  227.0626 1.3 27
  229.0311 0.6 12
  233.0593 0.8 17
  234.0226 0.7 14
  234.0652 1 21
  235.0318 2 42
  235.0739 2.8 59
  236.0386 0.6 12
  237.0483 6.6 141
  238.0447 13.7 293
  239.0593 2.6 55
  240.058 0.5 10
  246.0651 6.6 141
  247.0741 0.9 19
  248.0811 1.6 34
  250.0466 1.7 36
  251.0508 0.7 14
  252.0255 1.4 29
  252.0601 0.9 19
  253.0407 0.8 17
  265.0312 8.1 173
  266.0386 26.3 562
  267.048 0.7 14
  268.0558 1.2 25
  278.0391 3.2 68
  280.0542 1.2 25
//