ACCESSION: MSBNK-BAFG-CSL2311107002
RECORD_TITLE: Febantel; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0avi-0950000000-abc00573d57f29317577
PK$NUM_PEAK: 158
PK$PEAK: m/z int. rel.int.
  45.0429 17.3 310
  56.0187 0.8 14
  59.0192 1.1 19
  65.044 8.2 147
  68.9845 1.4 25
  69.0118 0.8 14
  69.0526 0.6 10
  77.0411 1.9 34
  78.0491 3.3 59
  83.0269 8 143
  90.0357 1.1 19
  91.043 2 35
  91.0539 1 17
  93.0596 1.4 25
  94.9952 0.8 14
  102.0356 0.7 12
  103.0431 1.6 28
  104.0374 4.3 77
  105.0443 1.5 26
  106.0539 1.1 19
  108.0043 0.7 12
  109.0119 52.9 948
  115.0301 1.5 26
  116.0377 15.7 281
  117.0448 2.4 43
  118.0534 29.1 521
  119.0606 1.3 23
  122.0064 8 143
  127.0545 0.6 10
  128.0372 1.4 25
  128.0612 0.9 16
  129.0445 3.1 55
  130.0427 5.1 91
  131.0248 1 17
  131.0522 17.3 310
  132.0547 0.6 10
  132.0689 2.9 52
  133.0383 0.8 14
  134.0053 1.1 19
  134.0481 1.7 30
  135.0544 1.7 30
  139.0543 11 197
  140.0505 1 17
  142.0398 2.6 46
  143.0483 25.1 450
  144.033 3.4 60
  144.0563 2.5 44
  145.0402 3.3 59
  145.0627 7.2 129
  146.0465 2.8 50
  146.0746 0.7 12
  147 5 89
  147.0549 0.6 10
  149.0177 7.9 141
  150.0252 2.3 41
  151.0551 1.4 25
  152.0633 1.2 21
  153.0668 1 17
  154.065 3.9 69
  158.0355 6 107
  158.0718 1 17
  159.0011 4 71
  159.0428 48.5 869
  159.0798 1.4 25
  160.0514 2.8 50
  161.0195 0.8 14
  161.0346 2.5 44
  162.0266 1 17
  163.0297 1.3 23
  164.0503 1.4 25
  166.0677 3.1 55
  167.0724 0.7 12
  170.0343 3.8 68
  171.0384 55.7 999
  172.0504 22.1 396
  173.037 1.7 30
  173.0578 10.1 181
  174.0116 1.6 28
  174.0691 0.8 14
  174.9947 1.2 21
  176.0495 0.9 16
  177.0581 2.8 50
  178.0659 1.2 21
  179.0581 0.7 12
  180.0799 1 17
  181.0764 0.9 16
  183.0265 17.7 317
  184.0348 9 161
  185.0415 1.4 25
  185.0582 0.6 10
  186.032 10.6 190
  187.0172 0.8 14
  187.039 0.9 16
  190.0069 11.2 200
  191.0154 1.4 25
  191.0592 2 35
  192.0686 2.4 43
  193.0764 1.3 23
  194.082 1.4 25
  196.0223 8 143
  197.0293 2.9 52
  198.0379 17.9 321
  199.0447 6.3 112
  200.0562 1 17
  202.0068 9.3 166
  202.048 0.6 10
  203.0149 11.4 204
  203.0598 1.1 19
  204.076 5.9 105
  205.0308 0.7 12
  205.0749 4.4 78
  206.0753 1.9 34
  207.0906 3.3 59
  208.0225 3.5 62
  209.0293 32.5 582
  209.0988 0.7 12
  210.0359 8 143
  211.0328 5.6 100
  212.0531 1.3 23
  213.0433 3 53
  214.0455 0.7 12
  218.0736 0.6 10
  219.0791 5.3 95
  220.0861 1.4 25
  223.0339 4.5 80
  224.0406 19.3 346
  225.0207 1.2 21
  225.0486 14.5 260
  226.0528 1.2 21
  227.0633 4.2 75
  229.0357 3 53
  233.0578 1.1 19
  234.066 1.3 23
  235.0317 1.7 30
  235.0745 5.1 91
  236.0379 1.1 19
  237.0482 14.2 254
  238.0451 15.4 276
  239.0595 8.8 157
  240.06 1.8 32
  246.0658 9 161
  247.0725 3.1 55
  248.0813 5.1 91
  250.0418 2 35
  251.0513 0.7 12
  252.0245 1.7 30
  252.0596 2.5 44
  253.0423 1.8 32
  254.0704 0.6 10
  264.0249 0.6 10
  265.0303 7.7 138
  266.0383 54.9 984
  266.0734 0.8 14
  267.0475 6.6 118
  268.0543 6.4 114
  278.0374 7.5 134
  280.0527 10.4 186
  282.0688 0.9 16
//