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
//