ACCESSION: MSBNK-BAFG-CSL23111017034
RECORD_TITLE: Metaflumizone; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-00ko-6950000000-2c11a5292861bb52a3f0
PK$NUM_PEAK: 123
PK$PEAK: m/z int. rel.int.
  39.0229 1.9 30
  61.0071 1.7 27
  62.0149 3.4 55
  63.0227 11.3 183
  64.0178 1.5 24
  65.0384 9.7 157
  66.0465 2.3 37
  68.9943 3.3 53
  74.0146 2.1 34
  75.0227 5.9 95
  77.0385 0.9 14
  80.0491 4.5 73
  81.0566 1.4 22
  83.0299 0.7 11
  88.0179 1 16
  88.0298 3.1 50
  89.0385 56.3 916
  90.0334 4.5 73
  90.0449 1.5 24
  92.0489 6.1 99
  93.057 16.2 263
  95.0291 5.3 86
  99.0217 1.1 17
  102.0327 0.6 9
  108.0436 4.1 66
  109.0459 1.4 22
  114.0339 7.1 115
  115.0416 6.4 104
  116.0492 19.8 322
  119.0286 0.9 14
  123.0228 0.6 9
  123.035 1.3 21
  124.018 1.3 21
  125.0189 0.8 13
  127.0365 1.1 17
  129.0431 0.7 11
  140.0358 1 16
  140.0494 1.7 27
  142.0522 2.5 40
  144.0242 1.2 19
  145.0259 4.2 68
  149.0209 0.7 11
  149.038 1.3 21
  150.0452 0.7 11
  151.0355 2.3 37
  152.0621 0.8 13
  161.0396 0.7 11
  162.0467 1.1 17
  163.054 8.4 136
  164.0304 1.1 17
  164.0607 5 81
  165.0425 0.7 11
  165.0683 1.7 27
  167.0289 0.9 14
  168.0374 0.6 9
  169.0436 1 16
  172.0355 2.3 37
  173.037 3.3 53
  174.0348 1.5 24
  174.0475 0.8 13
  175.0542 1.8 29
  176.0315 0.9 14
  176.0593 2.7 43
  177.0572 2.3 37
  178.0462 1 16
  182.0528 1.2 19
  183.0601 2.6 42
  186.0299 0.7 11
  187.0336 0.7 11
  188.0486 4.5 73
  189.0568 5.8 94
  190.0651 61.4 999
  191.0378 0.7 11
  191.0726 4.7 76
  192.0374 1.8 29
  192.0654 1 16
  193.0439 5.5 89
  194.0484 2.5 40
  195.0477 0.7 11
  199.041 3.6 58
  200.0487 7.8 126
  201.0559 4.2 68
  202.0632 1.6 26
  203.0728 4.2 68
  206.0377 0.7 11
  208.0553 3 48
  211.0365 0.9 14
  212.0423 3.6 58
  213.0475 1.7 27
  214.0608 1.2 19
  215.0599 2.7 43
  216.0683 5.4 87
  217.0765 5.8 94
  218.0408 1.5 24
  218.083 6.1 99
  219.0482 11.9 193
  220.0546 6.8 110
  221.0608 2.7 43
  225.0473 0.8 13
  226.0498 2.5 40
  227.0602 1.9 30
  228.0551 2.5 40
  232.0512 1.8 29
  233.0552 3 48
  237.0382 0.7 11
  238.0459 2 32
  239.0536 9.2 149
  240.0598 1.9 30
  244.041 0.8 13
  245.0521 2.1 34
  246.0583 5.3 86
  247.0665 6 97
  250.0459 1.6 26
  252.0638 0.9 14
  253.0557 1.2 19
  257.0435 0.7 11
  258.054 1.5 24
  264.0438 0.8 13
  265.058 2.9 47
  266.0649 1.6 26
  267.0758 1.5 24
  270.0532 1 16
  286.0723 1.6 26
//