MassBank Record: MSBNK-BAFG-CSL23111017020
ACCESSION: MSBNK-BAFG-CSL23111017020
RECORD_TITLE: Metaflumizone; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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: splash10-014i-1590000000-a598966a8f2f4b9b9cde
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
63.0228 2.3 17
65.0384 5.4 40
89.0384 15.7 117
92.0494 24.2 181
93.035 1.9 14
93.0569 12.1 90
108.0444 3.9 29
116.0495 114.6 860
128.0489 2.7 20
141.0439 1.9 14
142.0525 3.5 26
151.0345 2.3 17
159.0413 3.6 27
164.0303 3.1 23
171.0415 3.1 23
172.0365 4.8 36
174.0522 2.4 18
176.0308 8.3 62
177.0395 5.3 39
178.0476 133.1 999
190.065 12 90
191.0721 11.5 86
200.0539 4 30
203.073 4.3 32
204.0259 1.9 14
204.0815 3.3 24
213.0503 1.6 12
216.0665 2.1 15
217.0756 4.5 33
218.0838 92.2 692
219.0442 2.9 21
219.0908 3 22
220.0557 17.9 134
221.0537 5.8 43
227.0601 2.3 17
233.0559 6.3 47
234.0693 2.1 15
239.0542 5.8 43
240.0619 33.2 249
246.0585 2.8 21
247.0667 94.7 710
248.0678 3 22
252.0613 1.9 14
258.0536 2.7 20
260.0679 10.2 76
266.0639 2.9 21
267.0731 129 968
270.0508 1.8 13
271.0603 1.7 12
272.0686 1.6 12
273.0693 10.7 80
286.0712 13.4 100
287.0799 67.3 505
288.0864 11.7 87
330.0834 2 15
//