MassBank Record: MSBNK-BAFG-CSL23111017026
ACCESSION: MSBNK-BAFG-CSL23111017026
RECORD_TITLE: Metaflumizone; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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: splash10-00ko-5960000000-303b218fe8df5ca74d65
PK$NUM_PEAK: 120
PK$PEAK: m/z int. rel.int.
39.023 1.1 17
61.0076 1.2 18
62.0146 2.2 34
63.0226 7 109
64.0193 0.8 12
65.0385 10.1 158
66.0459 2 31
68.994 2.6 40
74.0145 1.3 20
75.0226 4 62
77.038 0.8 12
80.0489 3.8 59
81.0567 1.2 18
83.0293 0.7 10
88.0303 2.1 32
89.0385 61.2 959
90.0339 3.1 48
90.046 2.1 32
91.0553 0.9 14
92.0492 11.1 174
93.0348 0.8 12
93.0571 20.2 316
95.0289 4.8 75
99.0232 1.6 25
108.044 5.9 92
109.0455 1.9 29
113.0255 0.7 10
114.0334 5.8 90
115.0414 7.8 122
116.0493 39 611
119.0282 0.9 14
123.035 1.7 26
124.0185 1 15
125.0173 0.8 12
127.0389 1.4 21
129.0436 1.2 18
140.0369 1.1 17
140.0484 1.2 18
141.0441 0.9 14
142.0516 2.7 42
144.0234 1.6 25
145.0253 4.3 67
147.033 1.1 17
149.0212 1 15
149.0385 0.9 14
151.0355 3.8 59
152.0292 0.7 10
152.0599 0.8 12
159.0403 1.1 17
163.054 4.6 72
164.0293 2.1 32
164.0588 4.8 75
165.0694 1.7 26
169.0435 1 15
172.0342 4.2 65
173.0368 2.2 34
174.0335 1.2 18
175.0513 1.5 23
176.0308 1.7 26
176.0586 1.9 29
177.0399 1.2 18
177.0682 1.1 17
178.0474 3.7 58
182.0518 0.8 12
183.0591 2.9 45
187.0353 0.7 10
188.0482 2.5 39
189.0568 3.8 59
190.0651 63.7 999
191.0721 8.2 128
192.0372 1.3 20
192.0681 1.5 23
192.0796 0.8 12
193.0436 7.7 120
194.0483 2.7 42
195.0444 0.7 10
199.0405 2.6 40
200.0484 11.1 174
201.0567 3.2 50
202.066 1.7 26
203.0724 5.1 79
204.0785 0.9 14
205.0388 0.7 10
208.0557 3 47
212.0428 2.9 45
213.0499 2.1 32
214.058 1.5 23
215.0595 2.4 37
216.068 5.9 92
217.0753 9.5 148
218.0388 0.9 14
218.083 14.9 233
219.0474 9.8 153
220.0551 10.5 164
221.0584 3.7 58
222.0454 0.7 10
225.0501 0.8 12
226.0494 2.5 39
227.0615 2.9 45
228.0558 3.2 50
232.0509 3.2 50
233.0559 4.4 69
238.0464 1.4 21
239.0542 13.1 205
240.0612 3.3 51
245.0529 2.2 34
246.0583 5.9 92
247.066 12.4 194
250.0476 1.9 29
252.0614 2.2 34
253.0557 1.4 21
257.0411 0.9 14
258.0516 2.3 36
259.0588 0.7 10
265.0566 3.8 59
266.0648 1.9 29
267.0728 3.9 61
270.0509 1.9 29
286.0713 4.3 67
287.0795 1 15
//