ACCESSION: MSBNK-BAFG-CSL23111017028
RECORD_TITLE: Metaflumizone; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-014i-2690000000-09b984c80fecb9d953c8
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  63.0231 3 28
  65.0384 10.4 99
  68.9944 1.3 12
  75.0227 1.8 17
  80.049 1.3 12
  89.0384 42.8 411
  90.0334 1.3 12
  90.046 2.6 24
  92.0493 31 297
  93.0331 2.2 21
  93.057 23.7 227
  95.0287 4.7 45
  108.0439 7.2 69
  109.0495 1.5 14
  114.0332 3.1 29
  115.0415 3.4 32
  116.0494 104 999
  117.0576 1.1 10
  123.0357 1.5 14
  128.0487 1.6 15
  129.0436 1.5 14
  141.0444 2 19
  142.0513 4.4 42
  144.0233 1.4 13
  145.025 2.1 20
  149.0199 1.1 10
  151.0346 4.4 42
  159.0418 2.1 20
  164.0298 5.5 52
  164.0608 2.5 24
  165.0679 1.1 10
  171.0416 1.1 10
  172.0352 7 67
  175.0546 1.1 10
  176.0315 6.3 60
  177.0394 2.7 25
  178.047 35.1 337
  183.0601 1.8 17
  190.065 39.2 376
  191.072 16.9 162
  192.0705 1.9 18
  193.0439 4.3 41
  200.0488 9.4 90
  201.0554 1.8 17
  202.0649 2.4 23
  203.0727 5.9 56
  204.0804 4.1 39
  208.0558 1.5 14
  212.0431 1.4 13
  213.0507 3.6 34
  214.0606 1.4 13
  215.06 1.1 10
  216.068 4.6 44
  217.0761 14.3 137
  218.0836 69.5 667
  219.0477 7.9 75
  219.0916 1.8 17
  220.0553 31.4 301
  221.0581 4.4 42
  226.0501 1.7 16
  227.0597 5 48
  228.055 3.2 30
  232.0524 1.6 15
  233.0566 8.4 80
  239.0543 12.2 117
  240.0612 17.4 167
  245.0514 2.1 20
  246.0583 5.7 54
  247.0665 54.6 524
  248.0673 1.4 13
  250.0452 1.3 12
  252.061 2.8 26
  253.0562 1.8 17
  258.0523 5.2 49
  259.0605 1.9 18
  260.0666 2.7 25
  265.0561 4.5 43
  266.0645 3.5 33
  267.0726 38.1 365
  270.0535 4.8 46
  271.0601 1.7 16
  273.0618 3.8 36
  286.0714 14.9 143
  287.0782 14.3 137
//