ACCESSION: MSBNK-BAFG-CSL23111015410
RECORD_TITLE: Diflufenican; 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$NAME: Diflufenican
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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$SPLASH: splash10-00l6-1900000000-530ed22d9436f926998e
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
  39.024 1.1 94
  51.0237 1 86
  57.0142 0.5 43
  63.023 1 86
  66.0342 0.8 68
  68.9955 0.4 34
  74.0145 0.7 60
  75.0044 0.9 77
  75.0229 2.8 241
  78.0339 3 258
  83.0308 0.7 60
  88.0304 1.2 103
  94.0282 0.4 34
  95.0295 3.3 284
  99.0046 0.5 43
  99.0229 0.5 43
  101.0197 0.8 68
  101.0377 0.6 51
  107.0284 0.7 60
  113.0211 0.7 60
  113.0389 3.3 284
  114.0331 1 86
  114.046 5.1 439
  115.0536 0.7 60
  122.0161 0.9 77
  123.0236 4.3 370
  124.0184 1.5 129
  125.0195 2.6 223
  125.0386 0.8 68
  126.0465 0.4 34
  127.0385 0.5 43
  128.0328 0.4 34
  129.035 1.3 111
  131.029 2.4 206
  132.0243 1.1 94
  133.0447 7.3 628
  134.0416 0.6 51
  138.0331 1.8 155
  139.0226 0.8 68
  140.0493 11.6 999
  141.0238 0.8 68
  141.0571 3.4 292
  142.0406 0.8 68
  143.0293 6.6 568
  144.0244 0.6 51
  144.0382 0.6 51
  145.026 10.5 904
  145.0443 0.6 51
  146.0409 0.6 51
  148.0206 1.1 94
  149.0175 0.5 43
  150.0333 2.9 249
  151.0372 1.9 163
  152.0307 0.4 34
  152.0494 0.6 51
  157.0303 0.8 68
  158.0402 3.9 335
  159.0436 0.6 51
  162.0293 1.1 94
  163.0344 4.3 370
  164.0306 0.7 60
  164.0424 1.4 120
  165.0381 0.9 77
  168.0247 0.4 34
  168.0442 2.4 206
  169.0333 0.5 43
  169.052 5 430
  170.0399 2.9 249
  171.0471 0.8 68
  172.0318 0.8 68
  172.057 0.7 60
  173.0369 0.5 43
  175.0341 0.8 68
  176.0315 1.5 129
  177.0391 0.6 51
  178.0393 0.5 43
  182.0339 4.4 378
  183.0404 3.8 327
  184.0399 1.3 111
  186.0569 0.5 43
  188.0315 0.9 77
  189.0379 2.6 223
  190.0464 4.7 404
  191.0391 2.2 189
  198.0343 2 172
  204.048 1.1 94
  209.0453 0.5 43
  210.0499 0.6 51
  218.041 7.1 611
  238.05 0.7 60
  246.0347 0.7 60
//