ACCESSION: MSBNK-BAFG-CSL23111017022
RECORD_TITLE: Metaflumizone; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-000f-6940000000-1dd498c8ec182fb7028a
PK$NUM_PEAK: 125
PK$PEAK: m/z int. rel.int.
  39.0227 2.2 40
  59.9994 0.6 11
  61.0071 1.9 35
  62.0148 3.6 66
  63.0227 14.1 261
  64.0182 1.7 31
  65.0381 7.9 146
  66.0339 0.6 11
  66.0466 2.5 46
  68.9941 3.4 63
  74.0148 1.9 35
  75.0226 6.9 128
  77.0396 0.7 12
  80.0494 4.5 83
  81.0565 0.8 14
  83.0297 1.3 24
  87.022 0.7 12
  88.018 1 18
  88.0301 3.1 57
  89.0386 53.8 999
  90.0333 4.2 77
  90.0459 1.5 27
  92.0254 0.7 12
  92.0494 2.7 50
  93.0571 12.8 237
  95.0286 4.2 77
  98.0155 0.7 12
  99.0224 1.2 22
  108.0445 2.6 48
  109.0465 1.3 24
  113.0249 0.6 11
  113.039 0.7 12
  114.034 7.8 144
  115.0411 5.9 109
  116.0492 11.7 217
  123.0226 0.6 11
  123.0329 0.9 16
  124.0175 1.6 29
  125.0183 0.8 14
  127.0391 1 18
  129.0428 0.6 11
  137.0378 0.5 9
  139.0539 0.7 12
  140.0487 2.2 40
  142.0527 1.3 24
  144.0241 0.7 12
  145.0257 4.9 90
  147.019 0.6 11
  149.0378 1.3 24
  150.0463 1 18
  151.0358 3.2 59
  153.0564 0.8 14
  162.0458 1.1 20
  163.054 9.8 181
  164.052 6 111
  165.0698 1.3 24
  167.0278 1.8 33
  168.0354 1 18
  169.0443 0.8 14
  172.0354 1.5 27
  173.0386 2.9 53
  174.0406 2.8 51
  175.0532 2.3 42
  176.032 0.5 9
  176.0475 0.6 11
  176.0623 2.9 53
  177.056 2 37
  181.0441 1.1 20
  182.0512 1.1 20
  183.0591 2.6 48
  186.0309 0.6 11
  187.0368 0.9 16
  188.05 6.2 115
  189.0571 7.2 133
  190.065 53.5 993
  191.0715 2.7 50
  192.0362 3.1 57
  192.0675 0.8 14
  193.0446 5.6 103
  194.0483 2.1 38
  195.0477 0.8 14
  198.0318 0.7 12
  199.0413 5.2 96
  200.0489 7.6 141
  201.0561 4.3 79
  202.0637 1.3 24
  203.072 3.3 61
  204.0571 0.8 14
  207.0504 0.8 14
  208.0558 2.5 46
  211.0366 0.9 16
  212.043 3.2 59
  213.0465 1.4 25
  214.0526 0.8 14
  215.0594 3 55
  216.069 4.7 87
  217.0765 2.7 50
  218.0408 2.4 44
  218.0837 2.8 51
  219.0476 8.8 163
  220.0556 3.5 64
  221.0619 1.7 31
  222.0463 1.1 20
  225.0492 1 18
  226.0527 1.8 33
  227.0611 1.3 24
  228.0544 1.6 29
  232.0536 2.2 40
  233.0561 1.3 24
  237.0364 1.1 20
  238.0455 1.6 29
  239.0548 7.4 137
  240.0591 1.1 20
  244.0413 0.5 9
  245.0503 1.7 31
  246.0587 3.2 59
  247.0661 3.6 66
  250.0462 1.6 29
  252.0644 1 18
  253.0585 1.2 22
  258.0508 1.4 25
  265.0567 1.4 25
  267.0749 0.6 11
  270.051 0.7 12
  286.0732 1 18
//