ACCESSION: MSBNK-BAFG-CSL23111017025
RECORD_TITLE: Metaflumizone; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-01pc-7930000000-5bead777801e1d2874b6
PK$NUM_PEAK: 143
PK$PEAK: m/z int. rel.int.
  37.0067 0.8 19
  38.0151 0.7 16
  39.0229 3.7 88
  51.0225 0.6 14
  53.0388 0.9 21
  59.9986 1 23
  61.007 2.8 66
  62.0147 6.4 152
  63.0228 23.1 552
  64.0178 2.3 54
  64.0302 0.9 21
  65.0381 6.1 145
  66.0332 0.5 11
  66.0451 3.1 74
  68.9944 4.2 100
  73.0073 0.5 11
  74.0149 4.6 109
  75.0227 8.6 205
  76.0181 0.6 14
  76.0313 0.7 16
  77.0382 0.7 16
  78.0332 0.8 19
  80.0488 5.6 133
  81.0564 0.9 21
  83.0281 0.8 19
  87.0086 0.4 9
  87.0227 1.6 38
  88.0185 1.6 38
  88.03 3.8 90
  89.0385 41.8 999
  90.0337 5 119
  92.0239 0.7 16
  92.0491 1.8 43
  93.0568 8.6 205
  95.0287 2.8 66
  98.0145 1.3 31
  99.022 2.1 50
  102.0334 0.5 11
  107.0294 0.5 11
  108.0437 2 47
  109.0445 0.8 19
  113.0222 0.4 9
  113.0378 1 23
  114.0332 8.1 193
  115.0414 5.1 121
  116.0493 4.9 117
  122.0145 1 23
  123.0103 0.8 19
  123.0214 1.2 28
  123.034 0.9 21
  124.0164 1.5 35
  125.0196 1.4 33
  125.0394 0.5 11
  133.0435 0.8 19
  137.0388 0.9 21
  138.0357 1.3 31
  139.0531 1.2 28
  140.0487 5.3 126
  142.0525 0.8 19
  145.0255 3.6 86
  147.0236 1.1 26
  148.0185 0.4 9
  149.0378 2.7 64
  150.046 1.5 35
  151.0383 1.3 31
  151.0534 0.9 21
  152.0301 0.5 11
  152.0612 0.9 21
  157.0461 0.8 19
  158.0382 0.5 11
  161.0382 0.8 19
  162.0459 2.8 66
  163.0539 17 406
  164.0501 8.3 198
  165.0687 1.6 38
  166.0224 0.5 11
  167.0294 1.5 35
  168.0353 1.7 40
  169.0422 0.7 16
  172.0337 1.2 28
  173.0381 2.6 62
  174.0445 3.5 83
  175.0469 2.2 52
  176.0495 1.9 45
  176.0609 1.3 31
  177.0546 1 23
  181.0444 2.5 59
  182.0508 1.6 38
  183.0591 1.1 26
  186.0263 0.9 21
  187.0364 1.3 31
  188.0486 11.3 270
  189.0567 8.5 203
  190.0651 33.3 795
  191.0311 0.7 16
  191.0684 1.4 33
  192.0362 4.6 109
  192.0706 0.5 11
  193.0392 4.4 105
  194.0512 2.4 57
  198.0331 1 23
  199.0409 5.7 136
  200.0473 3.5 83
  201.0568 2.7 64
  202.0664 1.4 33
  203.0742 1.9 45
  204.0555 0.6 14
  205.0426 0.6 14
  206.0394 1.5 35
  207.0414 0.6 14
  208.0552 1.9 45
  211.0336 1.1 26
  212.0446 4 95
  213.0359 0.6 14
  214.0566 1.1 26
  215.0603 3.6 86
  216.0682 3.2 76
  217.0323 0.9 21
  217.0756 1 23
  218.04 2.6 62
  218.0863 0.7 16
  219.0476 5.4 129
  220.0544 1.9 45
  221.0582 0.8 19
  225.0454 1.1 26
  226.0511 1.6 38
  227.0589 0.6 14
  228.0568 1.3 31
  230.0378 0.7 16
  232.05 1.5 35
  237.0384 1.2 28
  238.0455 1.1 26
  239.0553 2.8 66
  244.0413 0.6 14
  245.0503 1.5 35
  246.0598 2.1 50
  247.0642 0.8 19
  250.0458 1 23
  253.054 0.5 11
  257.0442 0.7 16
  258.0534 0.7 16
  265.0547 0.6 14
  270.0545 0.4 9
//