ACCESSION: MSBNK-BAFG-CSL23111017024
RECORD_TITLE: Metaflumizone; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-01pc-7930000000-85f8c8b3023fb853b163
PK$NUM_PEAK: 142
PK$PEAK: m/z int. rel.int.
  37.0073 0.6 12
  38.0154 0.6 12
  39.0232 2.7 54
  51.0232 0.7 14
  53.0383 0.7 14
  60.0001 0.6 12
  61.0075 2.3 46
  62.0149 5.1 102
  63.0227 18.4 370
  64.0179 2 40
  64.0297 0.7 14
  65.0382 8.2 165
  66.0346 0.7 14
  66.0457 2.9 58
  68.9943 4.3 86
  73.0071 0.6 12
  74.0145 3.9 78
  75.0226 8.7 175
  76.02 0.6 12
  77.0385 1.3 26
  80.0491 4.7 94
  81.0569 0.7 14
  83.0283 0.5 10
  87.0232 1.4 28
  88.0177 1.4 28
  88.0303 3.4 68
  89.0384 49.6 999
  90.0334 4.1 82
  90.0458 0.7 14
  92.0255 0.9 18
  92.0492 2.3 46
  93.057 9.3 187
  95.029 3.3 66
  98.0149 0.9 18
  99.0237 2.1 42
  102.0325 0.5 10
  102.0453 0.5 10
  108.0438 2 40
  109.0441 0.7 14
  113.0399 0.9 18
  114.0327 7.7 155
  115.0412 4.7 94
  116.049 7.3 147
  123.0121 0.8 16
  123.0228 1.1 22
  123.0343 0.8 16
  124.0183 1.8 36
  125.0193 1.1 22
  127.0403 0.8 16
  129.0438 0.5 10
  133.044 0.7 14
  137.0387 1.2 24
  138.0427 0.5 10
  139.0539 1 20
  140.0495 3.5 70
  142.0518 1.1 22
  145.0262 4.2 84
  147.0222 1.4 28
  148.0243 0.5 10
  149.0386 1.7 34
  150.0462 1.1 22
  151.0358 1.2 24
  151.0535 1.1 22
  152.0476 0.5 10
  152.0614 0.6 12
  153.0524 0.7 14
  161.0377 0.8 16
  162.045 1.9 38
  163.0541 15.8 318
  164.049 5 100
  164.0608 2.8 56
  165.0549 0.5 10
  165.0694 1 20
  167.0289 1.3 26
  168.0361 1.5 30
  169.0434 1.5 30
  172.0326 1.5 30
  173.0388 2.8 56
  174.0347 1.3 26
  174.0457 1.5 30
  175.0397 0.6 12
  175.0528 1.9 38
  176.0483 0.7 14
  176.0608 2.5 50
  177.0562 1.5 30
  181.0432 1.1 22
  182.0522 1.3 26
  183.0597 2.1 42
  186.0263 0.9 18
  187.0353 1.2 24
  188.0493 8.3 167
  189.0572 8.1 163
  190.0648 41.7 839
  191.0733 2.1 42
  192.0382 4 80
  192.0667 0.8 16
  192.0834 0.5 10
  193.0432 4.4 88
  194.0494 1.4 28
  195.0481 1 20
  198.0314 0.9 18
  199.0411 4.8 96
  200.05 5.1 102
  201.0568 3.4 68
  202.0631 1.9 38
  203.0733 2 40
  206.0394 0.9 18
  207.0483 0.8 16
  208.0564 2.2 44
  212.0421 3.5 70
  213.0393 1.5 30
  214.0581 0.7 14
  215.0602 2.5 50
  216.0671 3.4 68
  217.0756 1.7 34
  218.0393 2.3 46
  218.0849 0.9 18
  219.0468 8.2 165
  220.0554 2.2 44
  221.0476 0.6 12
  221.0637 1 20
  222.046 0.6 12
  225.0472 1.4 28
  226.0496 1.7 34
  227.0608 0.6 12
  228.0553 1 20
  230.0347 0.8 16
  232.0494 1.6 32
  233.0552 1.3 26
  237.0375 0.8 16
  238.0461 0.9 18
  239.0536 4.6 92
  244.0391 0.7 14
  245.0507 1.7 34
  246.0594 3.5 70
  247.0658 1.3 26
  250.0451 1.4 28
  253.0566 0.9 18
  257.044 0.6 12
  264.0458 0.6 12
  265.0585 1 20
  270.0561 0.5 10
//