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
//