ACCESSION: MSBNK-BAFG-CSL23111015412
RECORD_TITLE: Diflufenican; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-01r7-2900000000-3aeb940f0100fa488fc3
PK$NUM_PEAK: 95
PK$PEAK: m/z int. rel.int.
  39.0239 1 78
  50.0149 0.9 70
  51.0233 1.5 117
  57.0139 0.7 54
  61.0083 0.8 62
  62.0154 0.9 70
  63.0234 2.7 210
  66.0332 0.7 54
  68.9962 0.7 54
  73.0095 0.5 39
  74.0154 1.9 148
  75.0044 1.7 132
  75.0226 5.5 429
  76.0189 0.5 39
  78.0339 2.2 171
  81.0133 1.1 85
  83.029 0.9 70
  86.0142 0.4 31
  87.0236 1.1 85
  88.031 1.9 148
  89.0383 0.8 62
  94.0298 0.7 54
  95.0289 4.1 319
  98.0156 0.8 62
  99.0058 0.9 70
  99.0216 0.9 70
  100.0175 0.9 70
  101.0197 1.1 85
  101.0379 0.9 70
  105.0153 0.5 39
  106.021 0.5 39
  107.0285 1.6 124
  108.0235 0.6 46
  112.0179 0.6 46
  113.0202 0.8 62
  113.0385 6.5 507
  114.0326 1.5 117
  114.0459 5.2 405
  115.0418 0.5 39
  115.0535 1 78
  117.0126 1.5 117
  119.0087 0.5 39
  119.0266 0.4 31
  122.0152 1.9 148
  123.023 6.7 522
  124.0185 2.4 187
  125.0195 4.2 327
  125.0384 0.8 62
  126.0291 0.4 31
  126.0454 0.6 46
  127.042 0.5 39
  129.0345 0.8 62
  131.0287 2.7 210
  132.0305 2.3 179
  133.0444 6.9 538
  134.0386 0.6 46
  137.0201 0.5 39
  138.031 1.7 132
  139.039 0.8 62
  140.049 12.8 999
  141.0267 0.6 46
  141.0555 1.4 109
  143.0284 4.5 351
  144.0378 1.4 109
  145.0251 5.9 460
  148.0198 0.8 62
  149.0195 1.1 85
  150.0322 2.5 195
  151.0358 1.7 132
  156.0216 0.5 39
  157.0309 1.4 109
  158.0395 2.9 226
  162.0298 2.3 179
  163.0349 2.2 171
  164.03 0.6 46
  164.043 1.5 117
  165.0417 0.6 46
  168.0443 0.9 70
  169.0312 1.1 85
  169.0521 1.2 93
  170.0408 1.6 124
  171.0479 0.6 46
  175.0333 0.7 54
  176.0308 1.6 124
  177.0367 0.4 31
  182.0326 3.6 280
  183.041 1.6 124
  184.0412 0.9 70
  185.0491 0.8 62
  188.031 0.7 54
  189.0376 2 156
  190.045 1.2 93
  191.037 1 78
  198.0345 1 78
  218.041 1.6 124
//