ACCESSION: MSBNK-BAFG-CSL23111017027
RECORD_TITLE: Metaflumizone; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-014i-2590000000-dfc199c19970469befeb
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  63.0225 2.5 22
  65.0387 8.6 77
  66.0465 1.2 10
  75.0232 1.4 12
  80.0488 1.5 13
  89.0384 31.1 279
  90.0341 2.1 18
  90.0469 1.2 10
  92.0492 31.7 284
  93.0331 2.2 19
  93.057 21.9 196
  95.0291 2.8 25
  108.0439 6.8 61
  114.0339 2.1 18
  115.0419 2.1 18
  116.0494 111.2 999
  123.0356 1.5 13
  128.0487 3.2 28
  129.0441 1.2 10
  141.0444 3.1 27
  142.0519 3.5 31
  145.0247 1.3 11
  151.0351 4 35
  159.042 3.8 34
  164.0302 5.2 46
  164.0617 1.6 14
  165.0694 1.1 9
  171.0412 2.3 20
  172.0359 6.4 57
  176.0316 8.1 72
  177.0389 3.3 29
  178.0473 69.5 624
  190.0647 26.4 237
  191.0723 15 134
  192.0671 1.2 10
  193.044 3.2 28
  200.0497 6.5 58
  201.0566 1.3 11
  202.0647 2 17
  203.0726 5.4 48
  204.0801 5.6 50
  212.0444 1.7 15
  213.0506 2.1 18
  216.0673 3.3 29
  217.0754 10.7 96
  218.0839 87.5 786
  219.047 5.5 49
  219.0914 2.1 18
  220.0552 26.8 240
  221.0597 3.7 33
  227.0598 4.3 38
  228.0573 2.1 18
  233.0562 8 71
  234.0681 1.3 11
  239.053 10.2 91
  240.0617 27 242
  246.0592 4.1 36
  247.0666 78.5 705
  248.067 1.6 14
  250.0452 1.3 11
  252.0626 2.6 23
  253.0592 1.7 15
  258.0518 3.2 28
  259.0585 1.3 11
  260.0671 5.3 47
  265.0579 2.1 18
  266.065 3.9 35
  267.0733 72.6 652
  270.0516 3.8 34
  271.0595 1.5 13
  272.07 1.7 15
  273.0636 6.5 58
  286.0714 14.4 129
  287.0799 35.8 321
  288.0872 2.9 26
//