ACCESSION: MSBNK-BAFG-CSL23111015411
RECORD_TITLE: Diflufenican; 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$NAME: Diflufenican
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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 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$SPLASH: splash10-024i-8900000000-d7ee1f4ec86661c05e6a
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  37.0073 0.4 74
  39.024 1.1 203
  50.0153 1.1 203
  51.0235 1.5 277
  57.0143 1.3 240
  61.008 1.3 240
  62.0152 1.7 314
  63.0232 3.4 628
  68.9944 1 185
  73.0079 0.8 148
  74.0156 5 924
  75.0044 2.3 425
  75.0233 5.4 999
  78.0338 0.5 92
  81.0135 1.8 333
  83.0287 0.9 166
  85.0072 0.7 129
  86.0154 1.7 314
  87.0234 2 370
  88.0177 1 185
  88.0306 1.8 333
  89.0385 0.7 129
  93.0145 0.9 166
  95.0291 1.5 277
  98.015 1.5 277
  99.0053 1.5 277
  99.0231 1 185
  100.0183 0.9 166
  101.0195 0.9 166
  105.0138 0.8 148
  106.0214 0.7 129
  107.0294 1.6 296
  110.0152 0.4 74
  111.0092 0.5 92
  111.0228 0.6 111
  112.0187 0.5 92
  113.0384 5.3 980
  114.0336 1.6 296
  114.0459 1.4 259
  117.0131 1.3 240
  119.0114 0.4 74
  122.0149 3.4 628
  123.0095 0.6 111
  123.0225 3.1 573
  124.0175 1.5 277
  125.0195 1.2 222
  131.0284 1.2 222
  132.025 0.5 92
  132.0362 0.7 129
  133.0455 1.7 314
  138.0318 0.6 111
  139.0408 0.6 111
  140.0499 2.8 518
  143.0277 0.9 166
  144.0362 0.5 92
  145.0262 0.5 92
  147.0103 0.5 92
  148.0164 0.5 92
  149.0182 0.4 74
  150.0293 0.6 111
  151.0353 0.6 111
  156.0168 0.7 129
  158.0381 0.7 129
  162.0252 1.3 240
  163.0295 0.7 129
  164.0422 0.5 92
  176.0269 0.4 74
  182.0328 0.9 166
  183.0296 0.4 74
  205.0406 0.4 74
//