MassBank Record: MSBNK-BAFG-CSL23111017021
ACCESSION: MSBNK-BAFG-CSL23111017021
RECORD_TITLE: Metaflumizone; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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: splash10-03dr-7920000000-78d20e0ed3e240398120
PK$NUM_PEAK: 143
PK$PEAK: m/z int. rel.int.
37.0075 0.8 19
38.0154 1.2 29
39.0231 4.7 115
51.0231 1 24
53.0388 1 24
59.9997 0.7 17
61.007 3.5 85
62.0149 7.1 173
63.0228 27.5 673
64.0179 3 73
64.0301 1.1 26
65.038 6.3 154
66.0349 0.5 12
66.0459 3.4 83
68.9946 5 122
73.0067 0.9 22
74.0148 5.9 144
75.0225 10.3 252
76.0296 0.5 12
77.0378 1 24
78.0338 0.4 9
80.0491 5.4 132
81.0588 0.5 12
83.0286 1.2 29
87.0221 2.3 56
88.018 2 48
88.029 4.1 100
89.0385 40.8 999
90.0329 4.6 112
91.0542 0.4 9
92.0257 0.6 14
92.0488 1.7 41
93.0569 6.7 164
95.0284 3 73
98.0143 1.6 39
99.0064 0.7 17
99.0223 2.1 51
101.0213 0.5 12
101.0383 0.4 9
102.0323 0.4 9
102.0454 1 24
107.0291 0.6 14
108.0443 1.5 36
109.0459 0.6 14
113.0376 1.3 31
114.0333 7.8 190
115.0415 2.9 71
115.0534 1.1 26
116.0482 2.8 68
122.0152 0.9 22
123.0106 0.8 19
123.0207 1.7 41
123.0345 0.4 9
124.0174 1.1 26
125.0193 1.4 34
125.0378 0.5 12
133.0434 1 24
137.0377 1.8 44
138.0303 0.7 17
139.0529 1.9 46
140.0493 4.9 119
142.0528 0.8 19
144.0324 0.5 12
145.0255 3 73
147.0212 2 48
148.0169 0.6 14
149.0374 1.7 41
150.0455 1.9 46
151.0394 1.2 29
151.0535 0.9 22
152.0611 0.5 12
153.0587 0.4 9
157.0447 0.6 14
158.0374 0.7 17
161.0382 1.5 36
162.0305 0.5 12
162.0465 3.5 85
163.0535 18.2 445
164.0491 9.1 222
165.0456 0.5 12
165.07 0.9 22
166.0201 0.4 9
167.0292 2 48
168.0361 2.4 58
169.046 0.6 14
172.0324 0.6 14
173.0376 2.4 58
174.0334 1.1 26
174.0445 2.6 63
175.0405 1.8 44
175.0521 1.5 36
176.0597 2.2 53
177.0568 1.2 29
178.0762 0.4 9
181.0449 2.3 56
182.0563 0.7 17
183.0569 1.8 44
186.0286 1.9 46
187.0369 1.1 26
188.0485 12.3 301
189.0562 8.5 208
190.0647 28.9 707
191.0296 0.7 17
191.0702 1.1 26
192.0366 5 122
193.0375 3.7 90
194.0368 0.5 12
194.0505 1.2 29
195.0473 1.2 29
198.0337 1 24
199.0407 5.9 144
200.0489 2.5 61
201.0571 3.1 75
202.0635 1.3 31
203.076 0.8 19
205.0435 0.5 12
206.0389 1.5 36
207.0462 0.9 22
208.054 1.8 44
211.0328 0.9 22
212.0432 2.7 66
213.0434 1 24
214.0507 1.1 26
215.0589 2.8 68
216.0671 2.4 58
217.0299 0.8 19
217.0752 0.8 19
218.0399 1.8 44
219.0468 5.4 132
220.0542 1.1 26
221.0623 0.8 19
225.0455 0.8 19
226.0504 1.5 36
228.0575 0.4 9
230.0379 0.7 17
232.0491 0.9 22
237.0379 1.7 41
238.0472 0.6 14
239.054 2.2 53
245.0534 1.4 34
246.0578 0.9 22
250.0465 0.6 14
265.0564 0.7 17
//