MassBank Record: MSBNK-BAFG-CSL23111017019
ACCESSION: MSBNK-BAFG-CSL23111017019
RECORD_TITLE: Metaflumizone; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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: splash10-014l-4890000000-dd6e4c60402418321285
PK$NUM_PEAK: 110
PK$PEAK: m/z int. rel.int.
39.0228 0.7 10
61.0074 0.8 11
62.0149 1.3 19
63.0231 4.6 68
65.0385 11.2 166
66.0465 1.1 16
68.9939 2.5 37
74.0156 1 14
75.0222 2.3 34
77.0392 0.7 10
80.0492 2.4 35
81.0579 1 14
88.0305 0.9 13
89.0385 52.1 772
90.0334 2 29
90.0453 2.1 31
92.049 20.8 308
93.033 1.4 20
93.0571 25 370
95.0292 3.9 57
101.0379 0.7 10
108.0442 5.5 81
109.0461 1.6 23
114.0332 4 59
115.0407 6.1 90
116.0494 67.4 999
117.0557 0.8 11
119.0295 1 14
123.0342 1.9 28
124.018 0.8 11
127.038 1 14
128.0477 1 14
129.0426 0.9 13
139.0342 0.7 10
140.0484 0.9 13
141.0435 1.5 22
142.0517 4.1 60
144.0249 1.7 25
145.0259 3.6 53
147.0343 0.7 10
149.0207 1.1 16
151.0346 3.7 54
159.0415 1.4 20
163.0535 1.4 20
164.03 4.9 72
164.0607 3.8 56
165.0707 1.1 16
169.0434 0.8 11
172.0363 6.6 97
173.0378 1 14
175.0527 1.9 28
176.0317 3.6 53
176.0614 1 14
177.0399 2.2 32
177.0705 0.7 10
178.047 12.4 183
181.0551 0.8 11
183.0598 2.1 31
188.0492 0.8 11
189.057 2.6 38
190.0652 55.3 819
191.0727 12.1 179
192.0689 2.5 37
193.0444 5.3 78
195.0577 1 14
199.0425 1.2 17
200.0495 12.3 182
201.0569 3.3 48
202.0652 2.1 31
203.0722 5.2 77
204.0812 2.9 42
208.0557 2.3 34
212.0418 1.9 28
213.0499 2.3 34
214.0617 0.8 11
215.0608 1.4 20
216.0675 5.6 83
217.076 13 192
218.0835 39 578
219.0473 8.6 127
219.093 1 14
220.0552 20.8 308
221.0592 3.9 57
222.0473 1.2 17
226.0507 2.1 31
227.0605 4.1 60
228.056 3.3 48
232.0511 2.9 42
233.0568 7.5 111
238.046 1.2 17
239.0537 11.8 174
240.0605 8 118
245.0538 1.9 28
246.0613 7.9 117
247.0664 27.2 403
248.0678 0.7 10
250.0465 2.2 32
252.061 2.8 41
253.0559 2 29
258.0532 3.7 54
259.0613 1 14
260.0681 1.4 20
265.0566 4.4 65
266.0646 3.1 45
267.072 15.8 234
270.0515 3.5 51
271.0575 0.9 13
273.0612 2 29
286.0708 7.7 114
287.0784 4.9 72
//