ACCESSION: MSBNK-BAFG-CSL2311107005
RECORD_TITLE: Febantel; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-0fg2-4900000000-df9907155672c2a34e58
PK$NUM_PEAK: 137
PK$PEAK: m/z int. rel.int.
  45.0421 10.5 631
  45.0748 0.8 48
  51.0289 2.2 132
  52.0248 0.7 42
  52.039 0.7 42
  63.0434 0.5 30
  64.0352 2.2 132
  65.031 0.9 54
  65.0428 7.2 433
  68.0155 0.5 30
  68.9833 5.7 343
  69.0101 0.6 36
  69.0198 0.6 36
  69.996 0.9 54
  74.0178 0.6 36
  75.0131 1.2 72
  75.0252 1.8 108
  76.0234 6.3 379
  76.0447 0.8 48
  76.0734 0.5 30
  77.0297 7.3 439
  77.0403 8.1 487
  77.0672 0.5 30
  78.0362 4.2 252
  78.0494 0.8 48
  79.0458 1.5 90
  79.0581 0.6 36
  80.0527 0.9 54
  81.9895 0.5 30
  83.027 0.8 48
  88.0196 1.4 84
  89.0285 3.5 210
  89.0397 1.4 84
  90.0352 4 240
  90.0467 0.6 36
  90.0619 0.7 42
  91.0288 0.8 48
  91.0437 9 541
  92.0385 0.9 54
  92.0502 0.9 54
  92.9819 0.7 42
  93.0586 1.2 72
  93.9734 0.5 30
  94.9962 2.1 126
  96.0023 0.5 30
  101.027 1 60
  101.0399 0.7 42
  102.0352 1.9 114
  102.0492 0.6 36
  103.0342 4.7 282
  104.0372 12 722
  105.044 4 240
  106.0545 0.8 48
  108.0031 0.8 48
  109.0108 2.1 126
  113.0387 2.4 144
  114.047 1.1 66
  115.0279 1.1 66
  115.0536 3.5 210
  116.0373 8.8 529
  117.0445 3 180
  118.0513 6.8 409
  118.0776 0.4 24
  119.0587 0.6 36
  119.9914 1.1 66
  121.0007 0.6 36
  122.0062 3.5 210
  123.0145 0.5 30
  125.0391 0.8 48
  125.0552 0.6 36
  126.0456 3.1 186
  127.0541 9.8 589
  128.039 0.4 24
  128.0599 1.3 78
  129.0446 1.6 96
  130.0392 2.9 174
  131.0277 0.5 30
  131.0503 5.7 343
  134.0176 0.8 48
  135.0021 0.6 36
  137.0395 1.7 102
  138.0466 2.5 150
  139.0543 16.6 999
  140.0494 7.6 457
  141.0533 0.5 30
  142.0372 0.7 42
  143.0464 1 60
  144.0553 1.1 66
  145.0105 1 60
  145.0399 0.6 36
  145.0629 0.6 36
  146.0353 0.7 42
  146.9992 0.7 42
  147.0254 0.5 30
  150.046 3 180
  151.0537 2.9 174
  152.0558 5.8 349
  153.0565 1.6 96
  154.0656 1.5 90
  158.0178 1.2 72
  158.0304 0.6 36
  159.0128 0.7 42
  159.0423 2.2 132
  163.0427 0.9 54
  164.0491 8.4 505
  165.0561 1.4 84
  166.0665 1.9 114
  167.078 0.7 42
  169.0104 2.7 162
  170.0163 2.4 144
  171.0261 13.2 794
  172.023 1 60
  172.0502 1.9 114
  175.041 0.5 30
  176.0496 0.8 48
  177.058 3 180
  178.0528 0.7 42
  179.0582 0.5 30
  182.0179 2.2 132
  183.0167 3.1 186
  184.0308 2.4 144
  185.0262 0.5 30
  186.034 0.6 36
  191.0594 0.5 30
  192.0694 0.7 42
  193.0705 0.4 24
  195.015 1.1 66
  196.0215 9.7 583
  197.0301 1.7 102
  198.0373 0.9 54
  208.022 1.5 90
  209.0306 3 180
  210.0235 1.7 102
  211.033 1.2 72
  223.0337 0.6 36
  224.041 2.3 138
  265.0344 0.4 24
//