ACCESSION: MSBNK-BAFG-CSL23111015419
RECORD_TITLE: Diflufenican; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-01pp-2900000000-aec99a5f0f94541b7637
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
  39.0233 1.1 84
  50.0163 0.5 38
  51.0234 1.3 99
  57.0144 0.4 30
  62.0161 0.5 38
  63.0227 1.5 115
  66.0335 0.6 46
  68.9951 0.6 46
  74.015 1.5 115
  75.0051 1.3 99
  75.0229 3.3 253
  78.0346 1.7 130
  81.014 0.9 69
  83.0295 1.1 84
  86.0158 0.4 30
  87.0222 0.8 61
  88.0312 2.4 184
  89.0391 0.6 46
  93.0156 0.5 38
  94.0285 0.7 53
  95.0291 4.9 376
  99.0045 0.8 61
  99.0222 1.3 99
  100.0181 0.8 61
  101.0201 0.7 53
  101.039 0.8 61
  105.0144 0.5 38
  106.0208 0.7 53
  107.0292 1.5 115
  112.0189 0.5 38
  113.019 0.9 69
  113.0384 5 384
  114.0319 0.9 69
  114.0461 5.1 391
  115.0503 0.9 69
  117.0133 1 76
  122.0158 1.7 130
  123.0236 4.9 376
  124.019 2 153
  125.0197 3 230
  125.0384 0.5 38
  129.0311 0.6 46
  129.0441 0.4 30
  131.0282 2.5 192
  132.0232 0.9 69
  133.0444 7.4 568
  134.0406 0.6 46
  137.0205 0.6 46
  138.0318 1.4 107
  140.0495 13 999
  141.0279 0.5 38
  141.0569 2.2 169
  142.0449 0.4 30
  143.0293 6.6 507
  144.0226 0.7 53
  144.0365 0.8 61
  145.0257 7 537
  148.0226 0.7 53
  149.0208 0.6 46
  150.0327 2.9 222
  151.0345 1.9 146
  153.0377 0.5 38
  156.0258 0.4 30
  157.0342 1 76
  158.0388 3.3 253
  162.0273 1.6 122
  163.0348 3.6 276
  164.0423 2.5 192
  168.0459 1.6 122
  169.0327 0.6 46
  169.0523 2.6 199
  170.0401 2.3 176
  171.0458 1 76
  172.0541 0.7 53
  175.0358 0.4 30
  176.0302 1.8 138
  177.0369 1.2 92
  178.0343 0.7 53
  182.0335 3.9 299
  183.0391 2.6 199
  184.0417 1 76
  189.0386 2.4 184
  190.0448 2.1 161
  191.0403 1.1 84
  198.0303 0.8 61
  204.05 0.9 69
  218.0404 2.9 222
  232.0541 0.6 46
//