ACCESSION: MSBNK-BAFG-CSL2311107004
RECORD_TITLE: Febantel; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-01ba-2910000000-2fc375822fdb3e431e0e
PK$NUM_PEAK: 155
PK$PEAK: m/z int. rel.int.
  45.0422 10.6 435
  45.0699 1 41
  51.0284 1.2 49
  52.0362 0.5 20
  64.036 1.8 74
  65.0305 1.2 49
  65.0435 8.9 365
  66.0499 0.4 16
  68.0183 0.7 28
  68.9837 5.1 209
  69.0128 0.6 24
  75.0152 0.7 28
  75.027 1.3 53
  76.0238 5 205
  76.0718 0.5 20
  77.0341 16.4 674
  78.0358 5.2 213
  79.0455 2.4 98
  80.053 1.1 45
  83.0269 1.8 74
  88.0204 1.3 53
  89.0279 5.7 234
  90.036 5.2 213
  91.0301 0.6 24
  91.0437 10.9 448
  91.0753 0.4 16
  92.039 0.9 37
  92.0517 1.5 61
  93.059 1.5 61
  93.987 0.5 20
  94.0687 0.5 20
  94.9969 1.7 69
  96.0031 0.5 20
  101.0274 1.2 49
  102.0355 4 164
  103.0353 4.7 193
  103.0697 0.7 28
  104.0383 17.9 735
  105.0456 4.7 193
  106.0522 1 41
  107.0598 0.5 20
  108.0033 1.1 45
  109.0105 7.1 291
  113.0389 0.9 37
  115.0281 1.6 65
  115.0528 2.5 102
  116.0373 22.4 920
  117.0443 4.4 180
  118.0528 16.8 690
  118.0814 0.6 24
  119.0282 0.5 20
  119.0587 2.1 86
  119.9899 1.7 69
  120.9979 0.7 28
  121.0107 0.5 20
  121.0774 0.4 16
  122.0058 9 370
  125.037 0.7 28
  126.0477 1.7 69
  127.0538 8.5 349
  128.0604 2.7 111
  129.0448 2.4 98
  130.0397 5.6 230
  131.0256 0.8 32
  131.0478 15.2 624
  131.9893 0.6 24
  132.0563 1 41
  132.9996 0.8 32
  133.0674 0.6 24
  134.018 0.8 32
  135.0573 0.8 32
  136.0103 0.4 16
  137.037 0.8 32
  138.0461 2.3 94
  139.0542 19 781
  139.0888 0.7 28
  140.0501 6.2 254
  142.0409 1.2 49
  143.0469 5.1 209
  143.0675 0.6 24
  144.0558 1.9 78
  144.0742 0.4 16
  145.0112 1.1 45
  145.0402 1 41
  145.0646 2.7 111
  146.0349 0.8 32
  146.0699 1.1 45
  147.0017 2.2 90
  147.0234 1 41
  148.0064 0.8 32
  149.0157 1 41
  150.0237 0.8 32
  150.0456 2.4 98
  151.0539 2.4 98
  151.0729 0.4 16
  152.0584 6.4 263
  153.0568 1.5 61
  154.0644 3.2 131
  158.0171 1.9 78
  158.0376 0.5 20
  158.0693 0.5 20
  159.012 1 41
  159.043 9.2 378
  159.0663 0.5 20
  160.0076 0.7 28
  160.0505 0.7 28
  161.0154 0.5 20
  163.026 0.7 28
  163.0519 0.6 24
  164.0485 8.1 333
  165.0558 2.2 90
  166.066 2.7 111
  167.074 1.1 45
  169.0118 2.4 98
  170.0162 3.1 127
  170.0313 0.7 28
  171.0266 24.3 999
  172.0264 1.9 78
  172.0512 4.2 172
  173.0552 0.8 32
  176.0507 1.5 61
  177.0573 7.4 304
  178.0582 1.6 65
  179.0591 2.2 90
  182.0175 2.5 102
  183.0208 5.6 230
  184.0324 4.9 201
  185.0289 1.1 45
  186.0349 2 82
  190.0054 1.9 78
  191.0601 1.9 78
  192.0672 1.9 78
  193.0756 0.6 24
  194.0034 0.5 20
  194.0772 1 41
  195.0173 1 41
  196.0213 16.6 682
  197.0302 3 123
  198.037 4 164
  199.0421 1 41
  202.0083 0.6 24
  205.078 0.9 37
  206.0698 1.4 57
  208.0211 3.7 152
  209.0286 9.9 407
  210.0236 3.2 131
  211.0325 5.7 234
  223.0328 1.3 53
  224.0397 6.7 275
  225.0523 1 41
  235.0332 0.7 28
  237.0423 1.3 53
  238.0441 2.2 90
  246.0659 0.9 37
  265.0281 1.7 69
//