ACCESSION: MSBNK-BAFG-CSL23111015409
RECORD_TITLE: Diflufenican; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-014l-0940000000-692b1dbdbcc636c6e20a
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  39.0233 1.1 31
  51.0221 0.6 17
  63.0219 0.5 14
  75.0226 0.6 17
  78.0337 5.8 168
  94.0293 0.8 23
  95.0291 1.7 49
  113.0212 0.5 14
  113.0377 0.5 14
  114.0467 2.1 60
  115.0537 0.8 23
  122.0223 1.5 43
  123.0251 0.7 20
  124.0177 0.5 14
  125.0188 1 29
  128.0321 0.5 14
  129.0346 0.9 26
  131.0296 0.7 20
  133.0444 4.4 127
  134.0394 0.6 17
  138.0334 0.9 26
  140.0495 7.1 206
  141.057 7.3 211
  142.0432 0.7 20
  143.0302 2.8 81
  145.0255 10.3 299
  145.0477 0.6 17
  146.0389 0.5 14
  150.0327 1.6 46
  151.0337 1.6 46
  152.0319 0.4 11
  153.0572 0.9 26
  157.0296 0.7 20
  158.0396 7.5 217
  159.0381 0.8 23
  163.0351 5.7 165
  164.0409 3.2 92
  165.0416 3 87
  168.0437 3.2 92
  169.0519 14.2 412
  170.0403 5.3 153
  171.0459 2.3 66
  172.0367 1.1 31
  172.0557 1.8 52
  173.0301 0.9 26
  175.0381 0.5 14
  176.0299 1.4 40
  177.0372 0.6 17
  178.0427 1.2 34
  182.0339 2.7 78
  183.0416 21.6 627
  184.0388 2.6 75
  185.0502 2.3 66
  186.0323 0.7 20
  186.0532 0.6 17
  188.0312 0.7 20
  188.0494 0.7 20
  189.0383 2.2 63
  190.0457 17.2 499
  191.0397 3.2 92
  191.0589 0.5 14
  195.0392 1 29
  196.0362 1.9 55
  197.0468 0.6 17
  198.0345 3.2 92
  200.0497 0.6 17
  202.0455 0.5 14
  203.0322 0.4 11
  204.0487 2.3 66
  205.0564 0.9 26
  208.037 0.9 26
  209.0427 0.5 14
  210.0515 4.1 119
  213.046 0.7 20
  214.0513 1.5 43
  215.0422 0.8 23
  218.0408 34.4 999
  219.0478 1.1 31
  222.0516 0.5 14
  232.0484 0.8 23
  233.0508 1.4 40
  236.0286 0.6 17
  238.0466 14.1 409
  246.0356 12 348
  259.0594 0.7 20
  266.0418 6.6 191
//