ACCESSION: MSBNK-BAFG-CSL23111015416
RECORD_TITLE: Diflufenican; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-024i-7900000000-90f561d05568362d51cc
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  37.0072 0.5 74
  39.023 1.1 164
  50.0155 1.1 164
  51.0049 0.4 59
  51.0233 1.7 253
  57.0139 1.3 193
  61.008 1 149
  62.0154 1.7 253
  63.0232 3.6 536
  68.9943 1 149
  73.0086 0.5 74
  74.0151 4.1 611
  75.0046 2 298
  75.0228 6.7 999
  76.0173 0.6 89
  78.0339 1.1 164
  81.0149 1.4 208
  83.0292 0.9 134
  85.0072 0.6 89
  86.0146 0.9 134
  87.0227 2.1 313
  88.0172 1.3 193
  88.0315 3.2 477
  89.0385 1.1 164
  93.0121 0.7 104
  94.0279 0.6 89
  95.0293 2.9 432
  98.0154 1.5 223
  99.0037 1.4 208
  99.0238 1.1 164
  100.0181 0.8 119
  101.0189 0.8 119
  101.038 0.5 74
  105.0127 0.9 134
  106.0225 0.8 119
  107.029 1.7 253
  108.0222 0.6 89
  110.0136 0.4 59
  111.0207 0.9 134
  112.0168 1 149
  113.0387 6.2 924
  114.0337 1.5 223
  114.0465 2.1 313
  115.0534 0.5 74
  117.0115 1.1 164
  119.0099 0.4 59
  122.0157 3.5 521
  123.0108 0.8 119
  123.0227 4 596
  124.0175 2 298
  125.019 2.5 372
  131.0288 1.9 283
  132.0228 0.6 89
  132.0373 0.8 119
  133.0436 3.3 492
  138.0304 1.1 164
  140.0489 4.8 715
  143.0282 2.1 313
  144.0357 0.5 74
  145.0249 1.5 223
  147.0102 0.7 104
  148.0186 0.5 74
  149.0185 1 149
  150.0305 1 149
  151.0338 0.8 119
  158.0417 1 149
  162.0277 1.6 238
  165.0441 0.4 59
  168.043 0.4 59
  176.0304 1.3 193
  182.0323 1.2 178
//