MassBank Record: MSBNK-BAFG-CSL2311107008
ACCESSION: MSBNK-BAFG-CSL2311107008
RECORD_TITLE: Febantel; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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: splash10-066r-0890000000-e47e9e70cb6f51297a7e
PK$NUM_PEAK: 138
PK$PEAK: m/z int. rel.int.
45.0428 17.6 234
56.019 0.8 10
59.0196 1 13
65.0442 5 66
69.049 1 13
77.0423 1.4 18
78.0501 3.3 43
83.0267 10.4 138
91.0456 1 13
103.0419 0.8 10
104.0367 0.8 10
104.0475 0.9 11
105.0474 1 13
106.054 0.9 11
109.0118 63.6 847
110.0166 0.8 10
116.0371 5.9 78
118.0528 23.3 310
119.0635 1.1 14
122.006 5.2 69
129.0454 1.6 21
130.0428 3.3 43
130.0616 1.1 14
131.0481 3.1 41
131.0591 5 66
132.069 3.7 49
133.0396 0.8 10
134.006 1 13
134.0472 2.1 27
135.0552 1.7 22
139.0546 4.7 62
142.0409 2 26
143.0482 14.7 195
144.0305 1.8 23
144.0557 1.1 14
144.0671 0.8 10
145.0408 3.5 46
145.0636 7.8 103
146.0469 5.4 71
146.0717 1 13
147.0009 2.2 29
149.0167 11.8 157
150.024 0.9 11
151.056 0.8 10
154.0648 2.1 27
158.0345 3 39
158.0687 1.1 14
159.0003 3.8 50
159.0433 39.1 520
159.0788 1.7 22
160.0505 2 26
160.0861 0.8 10
161.0349 5 66
163.0312 0.9 11
164.0487 1.4 18
166.064 1.2 15
167.0713 0.9 11
170.0355 4.1 54
171.0424 52.1 693
172.0306 0.8 10
172.0504 15 199
173.058 12.5 166
174.0127 1.9 25
174.0417 1.5 19
174.9971 1.6 21
176.0268 0.9 11
176.0474 1 13
177.0579 1.6 21
178.0666 1.2 15
180.0808 0.9 11
183.0258 16.6 221
184.0353 4.8 63
185.0419 2.5 33
186.0321 9.9 131
186.0589 0.9 11
187.0398 1.3 17
190.0068 11.2 149
191.0145 2 26
191.061 1.4 18
192.0663 1.5 19
193.0721 0.8 10
194.084 0.8 10
196.022 4.5 59
197.0279 1.4 18
198.0376 16 213
199.0444 7.2 95
202.0074 18 239
202.0493 1.3 17
203.015 13.6 181
204.0215 1.5 19
204.0769 8.4 111
205.0778 4.2 55
206.0777 1.6 21
207.0906 2.3 30
208.0225 2.5 33
209.0293 21.4 285
210.0371 8.5 113
211.0324 2.9 38
212.051 1.3 17
213.0455 3.7 49
214.0479 0.9 11
219.0793 5.8 77
222.0661 0.8 10
223.0317 4.2 55
224.0405 15.2 202
225.0237 0.8 10
225.0478 23.6 314
226.0572 1.4 18
227.0634 14.9 198
229.0361 8.1 107
233.0573 0.9 11
234.0647 2 26
235.0331 1.2 15
235.0738 4.3 57
236.0439 1.1 14
237.0481 18.5 246
238.0485 13.2 175
239.0614 12.1 161
240.0612 4.7 62
242.0432 0.9 11
246.0666 9.9 131
247.074 6.8 90
248.0819 8.8 117
250.0409 1.9 25
251.0495 1.2 15
252.0228 2.1 27
252.0606 4.2 55
253.0441 5.5 73
254.0498 1.2 15
264.0321 1.2 15
265.031 11.2 149
266.0388 75 999
267.0464 29.4 391
268.0543 19 253
269.0777 1.1 14
278.0377 8.3 110
280.0539 55.4 737
282.068 2.3 30
//
