ACCESSION: MSBNK-BAFG-CSL23111017019
RECORD_TITLE: Metaflumizone; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-014l-4890000000-dd6e4c60402418321285
PK$NUM_PEAK: 110
PK$PEAK: m/z int. rel.int.
  39.0228 0.7 10
  61.0074 0.8 11
  62.0149 1.3 19
  63.0231 4.6 68
  65.0385 11.2 166
  66.0465 1.1 16
  68.9939 2.5 37
  74.0156 1 14
  75.0222 2.3 34
  77.0392 0.7 10
  80.0492 2.4 35
  81.0579 1 14
  88.0305 0.9 13
  89.0385 52.1 772
  90.0334 2 29
  90.0453 2.1 31
  92.049 20.8 308
  93.033 1.4 20
  93.0571 25 370
  95.0292 3.9 57
  101.0379 0.7 10
  108.0442 5.5 81
  109.0461 1.6 23
  114.0332 4 59
  115.0407 6.1 90
  116.0494 67.4 999
  117.0557 0.8 11
  119.0295 1 14
  123.0342 1.9 28
  124.018 0.8 11
  127.038 1 14
  128.0477 1 14
  129.0426 0.9 13
  139.0342 0.7 10
  140.0484 0.9 13
  141.0435 1.5 22
  142.0517 4.1 60
  144.0249 1.7 25
  145.0259 3.6 53
  147.0343 0.7 10
  149.0207 1.1 16
  151.0346 3.7 54
  159.0415 1.4 20
  163.0535 1.4 20
  164.03 4.9 72
  164.0607 3.8 56
  165.0707 1.1 16
  169.0434 0.8 11
  172.0363 6.6 97
  173.0378 1 14
  175.0527 1.9 28
  176.0317 3.6 53
  176.0614 1 14
  177.0399 2.2 32
  177.0705 0.7 10
  178.047 12.4 183
  181.0551 0.8 11
  183.0598 2.1 31
  188.0492 0.8 11
  189.057 2.6 38
  190.0652 55.3 819
  191.0727 12.1 179
  192.0689 2.5 37
  193.0444 5.3 78
  195.0577 1 14
  199.0425 1.2 17
  200.0495 12.3 182
  201.0569 3.3 48
  202.0652 2.1 31
  203.0722 5.2 77
  204.0812 2.9 42
  208.0557 2.3 34
  212.0418 1.9 28
  213.0499 2.3 34
  214.0617 0.8 11
  215.0608 1.4 20
  216.0675 5.6 83
  217.076 13 192
  218.0835 39 578
  219.0473 8.6 127
  219.093 1 14
  220.0552 20.8 308
  221.0592 3.9 57
  222.0473 1.2 17
  226.0507 2.1 31
  227.0605 4.1 60
  228.056 3.3 48
  232.0511 2.9 42
  233.0568 7.5 111
  238.046 1.2 17
  239.0537 11.8 174
  240.0605 8 118
  245.0538 1.9 28
  246.0613 7.9 117
  247.0664 27.2 403
  248.0678 0.7 10
  250.0465 2.2 32
  252.061 2.8 41
  253.0559 2 29
  258.0532 3.7 54
  259.0613 1 14
  260.0681 1.4 20
  265.0566 4.4 65
  266.0646 3.1 45
  267.072 15.8 234
  270.0515 3.5 51
  271.0575 0.9 13
  273.0612 2 29
  286.0708 7.7 114
  287.0784 4.9 72
//