ACCESSION: MSBNK-BAFG-CSL2311106998
RECORD_TITLE: Febantel; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0gkj-3900000000-01827ed42637fd721fe4
PK$NUM_PEAK: 159
PK$PEAK: m/z int. rel.int.
  45.0436 11.5 571
  45.069 0.8 39
  51.0316 2.5 124
  52.0392 1.1 54
  64.0355 2 99
  65.0313 0.6 29
  65.0434 6.8 337
  68.9832 4.1 203
  69.0005 0.5 24
  69.014 1 49
  69.9954 0.9 44
  75.0143 0.7 34
  75.0267 0.8 39
  76.0218 3.5 173
  76.0346 3 149
  77.0373 19.1 949
  78.0369 3.7 183
  78.0495 1.1 54
  79.0449 2.1 104
  80.0535 0.6 29
  83.0264 1.7 84
  88.0215 2.2 109
  89.0284 3.9 193
  89.0396 2.6 129
  90.0366 5.2 258
  91.0291 0.6 29
  91.044 11.5 571
  92.0382 0.8 39
  92.0512 1.8 89
  92.9807 0.9 44
  93.046 0.4 19
  93.0608 1.4 69
  93.9876 0.4 19
  94.9964 3 149
  96.0051 0.9 44
  101.0325 1.7 84
  102.0353 3.8 188
  102.0594 0.6 29
  103.0351 5.9 293
  103.067 0.6 29
  104.0388 16.9 839
  104.0723 0.5 24
  105.0452 3.9 193
  106.0547 1.8 89
  107.0628 0.6 29
  108.0031 1.4 69
  109.0114 4.6 228
  113.04 1.5 74
  114.0464 1 49
  115.0308 1.3 64
  115.0554 3.8 188
  116.0379 18 894
  116.0732 0.5 24
  117.0454 3.1 154
  118.0539 12.1 601
  119.0608 0.8 39
  119.9907 1.8 89
  120.9991 0.9 44
  121.0782 0.5 24
  122.0075 6.7 333
  123.0141 0.5 24
  125.0394 1.6 79
  126.0478 2 99
  127.0552 9.8 487
  128.06 2.5 124
  129.0458 2.1 104
  129.0662 0.4 19
  130.0403 4.9 243
  131.0222 0.4 19
  131.0521 8.9 442
  131.0792 0.6 29
  131.9924 0.5 24
  132.0627 0.9 44
  133.002 0.6 29
  133.0665 1.1 54
  134.018 0.9 44
  135.0557 1 49
  137.0387 1.2 59
  138.0475 3.2 159
  139.0554 19.1 949
  140.0501 8.6 427
  141.0575 0.6 29
  142.0432 0.6 29
  143.0484 2.8 139
  144.0569 2 99
  145.0107 1.3 64
  145.0394 0.7 34
  145.065 1.2 59
  146.0194 0.6 29
  146.0342 0.9 44
  146.0716 0.4 19
  147.0027 1.5 74
  147.0293 0.4 19
  148.0122 0.5 24
  149.0152 0.9 44
  149.0354 0.4 19
  150.0279 0.5 24
  150.0468 2.8 139
  151.0554 3.6 178
  152.0574 8.1 402
  153.0568 2.6 129
  154.0652 2 99
  158.0199 1.7 84
  158.0394 0.9 44
  159.015 1.2 59
  159.0429 5.3 263
  159.0798 0.4 19
  160.012 0.4 19
  160.0524 0.8 39
  162.014 0.4 19
  164.0502 9.9 492
  165.0585 0.9 44
  166.0657 1.5 74
  167.0745 0.9 44
  168.0665 0.5 24
  169.0111 1.9 94
  170.0197 4.4 218
  171.0271 20.1 999
  171.0746 0.4 19
  172.0515 4 198
  175.0403 0.4 19
  176.0504 1 49
  177.0573 7.2 357
  178.0609 1.1 54
  179.0623 1.8 89
  180.0736 0.7 34
  181.0781 1 49
  182.0205 2.4 119
  183.0127 1.5 74
  183.025 4.1 203
  184.0329 3.5 173
  185.0293 0.6 29
  186.0387 2 99
  190.0076 0.8 39
  191.0611 1.5 74
  192.0697 1 49
  194.0069 0.5 24
  195.0161 1.3 64
  196.0216 13.7 680
  196.0961 0.5 24
  197.0263 2.7 134
  198.0392 1.5 74
  199.0446 0.7 34
  205.0754 0.6 29
  208.0215 2.7 134
  209.0308 4.6 228
  210.0282 3.3 164
  211.0329 3.6 178
  221.0191 0.5 24
  222.0671 0.5 24
  223.0349 1.3 64
  224.0411 4.6 228
  225.0441 0.7 34
  233.0602 0.6 29
  235.0324 0.4 19
  237.0495 0.5 24
  238.0449 0.6 29
  265.0318 1.4 69
  266.0408 0.4 19
//