ACCESSION: MSBNK-BAFG-CSL23111015408
RECORD_TITLE: Diflufenican; 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$NAME: Diflufenican
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C₁₉H₁₁F₅N₂O₂
CH$EXACT_MASS: 394.0741
CH$SMILES: C1=CC(=CC(=C1)OC2=C(C=CC=N2)C(=O)NC3=C(C=C(C=C3)F)F)C(F)(F)F
CH$IUPAC: InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27)
CH$LINK: CAS 83164-33-4
CH$LINK: INCHIKEY WYEHFWKAOXOVJD-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 14.853 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 395.0814
MS$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$SPLASH: splash10-03dm-4900000000-c553639237bce51ea397
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
  39.0234 1.2 137
  50.0158 0.7 80
  51.0235 1.5 172
  57.0141 0.8 91
  61.0078 0.8 91
  62.015 1.4 160
  63.0232 3.2 367
  68.995 0.9 103
  74.0157 3.1 355
  75.0045 1.9 218
  75.023 6.3 723
  76.0222 0.4 45
  78.0338 1.5 172
  81.0137 1.1 126
  83.0291 1 114
  85.0074 0.5 57
  86.0161 0.6 68
  87.0238 2.2 252
  88.0173 0.9 103
  88.0306 2.5 287
  89.0389 1.2 137
  93.0129 0.9 103
  95.0291 4 459
  98.0155 1.4 160
  99.0052 1.1 126
  99.023 1.5 172
  100.019 1.4 160
  101.0196 1.1 126
  101.0389 0.8 91
  105.0132 1 114
  106.0207 0.8 91
  107.0289 2.4 275
  111.0202 0.8 91
  112.0193 0.6 68
  113.0194 0.5 57
  113.0387 7.3 838
  114.0458 4.3 493
  115.0434 0.7 80
  115.0564 0.6 68
  117.014 1.4 160
  119.0117 0.4 45
  122.0144 2.9 333
  123.0222 6.5 746
  124.0179 2.4 275
  125.0188 2.7 310
  125.0372 0.7 80
  131.029 2.6 298
  132.0233 1 114
  132.035 1.3 149
  133.045 5.4 620
  138.0311 1.4 160
  139.0415 0.4 45
  140.0495 8.7 999
  141.0261 0.6 68
  141.0564 0.6 68
  142.0211 0.4 45
  143.0286 3.7 424
  144.0237 0.7 80
  144.0379 0.6 68
  145.0267 3.9 447
  147.0106 0.7 80
  148.0178 1 114
  149.019 0.7 80
  150.0309 1.7 195
  151.0377 1.3 149
  156.0257 0.6 68
  157.0331 0.9 103
  158.039 2.1 241
  162.0282 2.4 275
  163.0348 1.5 172
  164.0425 1.3 149
  165.0413 0.5 57
  169.0292 0.6 68
  170.0404 0.6 68
  171.0354 0.5 57
  176.0309 1.3 149
  182.0327 2.1 241
  188.0286 0.6 68
  189.0373 1.2 137
  190.0514 0.4 45
  218.0402 0.9 103
//