ACCESSION: MSBNK-BAFG-CSL23111015415
RECORD_TITLE: Diflufenican; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-015c-0910000000-29757ec124094112380f
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  39.0234 1 52
  51.0242 1.2 62
  63.0239 0.8 41
  66.0341 0.4 20
  74.0152 0.6 31
  75.0232 1.5 78
  78.0338 4.3 224
  87.0218 0.5 26
  88.0299 0.5 26
  94.0282 1.2 62
  95.029 2.7 141
  107.0282 0.6 31
  113.0207 0.5 26
  113.0384 1.7 88
  114.0469 4.1 214
  115.0553 0.7 36
  122.0203 0.7 36
  123.0235 2.9 151
  124.0188 0.9 47
  125.0199 1.8 94
  126.045 0.6 31
  129.0353 1.1 57
  131.0295 1 52
  132.029 1 52
  133.045 7.3 381
  134.0409 0.8 41
  138.0331 0.8 41
  140.0312 0.5 26
  140.0495 9.7 507
  141.024 0.4 20
  141.057 6.5 339
  142.0409 0.7 36
  143.0288 5.3 277
  144.0343 0.7 36
  145.026 12.9 674
  145.0444 0.5 26
  150.0333 3.1 162
  151.0364 1.7 88
  152.0295 0.8 41
  153.0565 0.7 36
  157.0319 1.3 67
  158.0393 5.1 266
  160.0556 0.6 31
  162.0274 0.4 20
  163.035 5.9 308
  164.0377 3.7 193
  165.0413 2.2 115
  166.0487 0.4 20
  168.0256 0.6 31
  168.045 2.5 130
  169.0521 9.8 512
  170.0394 5.7 298
  171.0495 1.3 67
  172.0364 0.8 41
  172.0553 1.1 57
  173.0352 0.7 36
  175.0326 0.8 41
  176.0301 1.2 62
  177.0392 0.5 26
  178.0393 1.5 78
  182.033 4.9 256
  183.0409 8.8 460
  184.0412 2.4 125
  185.0499 1.7 88
  188.0313 1 52
  188.0478 0.8 41
  189.0377 2.6 135
  190.0457 9.8 512
  191.0397 3.6 188
  193.0327 0.4 20
  196.0396 1.1 57
  198.0346 2.3 120
  200.0494 0.6 31
  204.0499 2.4 125
  208.0373 0.9 47
  209.046 0.6 31
  210.0515 1 52
  214.0481 0.6 31
  218.0414 19.1 999
  232.0404 0.4 20
  238.0478 3.2 167
  246.0346 2.9 151
  259.0673 0.4 20
  266.0415 0.6 31
//