MassBank Record: MSBNK-BAFG-CSL23111017024
ACCESSION: MSBNK-BAFG-CSL23111017024
RECORD_TITLE: Metaflumizone; 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$NAME: Metaflumizone
CH$COMPOUND_CLASS: Insecticide; Pharmaceutical
CH$FORMULA: C24H16F6N4O2
CH$EXACT_MASS: 506.1177
CH$SMILES: C1=CC(=CC(=C1)C(F)(F)F)C(=NNC(=O)NC2=CC=C(C=C2)OC(F)(F)F)CC3=CC=C(C=C3)C#N
CH$IUPAC: InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35)
CH$LINK: CAS
139968-49-3
CH$LINK: INCHIKEY
MIFOMMKAVSCNKQ-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$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 15.496 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 507.125
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: splash10-01pc-7930000000-85f8c8b3023fb853b163
PK$NUM_PEAK: 142
PK$PEAK: m/z int. rel.int.
37.0073 0.6 12
38.0154 0.6 12
39.0232 2.7 54
51.0232 0.7 14
53.0383 0.7 14
60.0001 0.6 12
61.0075 2.3 46
62.0149 5.1 102
63.0227 18.4 370
64.0179 2 40
64.0297 0.7 14
65.0382 8.2 165
66.0346 0.7 14
66.0457 2.9 58
68.9943 4.3 86
73.0071 0.6 12
74.0145 3.9 78
75.0226 8.7 175
76.02 0.6 12
77.0385 1.3 26
80.0491 4.7 94
81.0569 0.7 14
83.0283 0.5 10
87.0232 1.4 28
88.0177 1.4 28
88.0303 3.4 68
89.0384 49.6 999
90.0334 4.1 82
90.0458 0.7 14
92.0255 0.9 18
92.0492 2.3 46
93.057 9.3 187
95.029 3.3 66
98.0149 0.9 18
99.0237 2.1 42
102.0325 0.5 10
102.0453 0.5 10
108.0438 2 40
109.0441 0.7 14
113.0399 0.9 18
114.0327 7.7 155
115.0412 4.7 94
116.049 7.3 147
123.0121 0.8 16
123.0228 1.1 22
123.0343 0.8 16
124.0183 1.8 36
125.0193 1.1 22
127.0403 0.8 16
129.0438 0.5 10
133.044 0.7 14
137.0387 1.2 24
138.0427 0.5 10
139.0539 1 20
140.0495 3.5 70
142.0518 1.1 22
145.0262 4.2 84
147.0222 1.4 28
148.0243 0.5 10
149.0386 1.7 34
150.0462 1.1 22
151.0358 1.2 24
151.0535 1.1 22
152.0476 0.5 10
152.0614 0.6 12
153.0524 0.7 14
161.0377 0.8 16
162.045 1.9 38
163.0541 15.8 318
164.049 5 100
164.0608 2.8 56
165.0549 0.5 10
165.0694 1 20
167.0289 1.3 26
168.0361 1.5 30
169.0434 1.5 30
172.0326 1.5 30
173.0388 2.8 56
174.0347 1.3 26
174.0457 1.5 30
175.0397 0.6 12
175.0528 1.9 38
176.0483 0.7 14
176.0608 2.5 50
177.0562 1.5 30
181.0432 1.1 22
182.0522 1.3 26
183.0597 2.1 42
186.0263 0.9 18
187.0353 1.2 24
188.0493 8.3 167
189.0572 8.1 163
190.0648 41.7 839
191.0733 2.1 42
192.0382 4 80
192.0667 0.8 16
192.0834 0.5 10
193.0432 4.4 88
194.0494 1.4 28
195.0481 1 20
198.0314 0.9 18
199.0411 4.8 96
200.05 5.1 102
201.0568 3.4 68
202.0631 1.9 38
203.0733 2 40
206.0394 0.9 18
207.0483 0.8 16
208.0564 2.2 44
212.0421 3.5 70
213.0393 1.5 30
214.0581 0.7 14
215.0602 2.5 50
216.0671 3.4 68
217.0756 1.7 34
218.0393 2.3 46
218.0849 0.9 18
219.0468 8.2 165
220.0554 2.2 44
221.0476 0.6 12
221.0637 1 20
222.046 0.6 12
225.0472 1.4 28
226.0496 1.7 34
227.0608 0.6 12
228.0553 1 20
230.0347 0.8 16
232.0494 1.6 32
233.0552 1.3 26
237.0375 0.8 16
238.0461 0.9 18
239.0536 4.6 92
244.0391 0.7 14
245.0507 1.7 34
246.0594 3.5 70
247.0658 1.3 26
250.0451 1.4 28
253.0566 0.9 18
257.044 0.6 12
264.0458 0.6 12
265.0585 1 20
270.0561 0.5 10
//