ACCESSION: MSBNK-BAFG-CSL23111015413
RECORD_TITLE: Diflufenican; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-03mi-9500000000-bed07930157765d6ff4d
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  37.0079 0.6 99
  39.0235 0.8 133
  50.0158 1.3 216
  51.0036 0.5 83
  51.023 1.6 266
  57.014 1.1 183
  61.0077 1.4 233
  62.0153 2.4 399
  63.0231 3.3 549
  68.9947 1 166
  73.0075 0.9 149
  74.0152 6 999
  75.0045 1.9 316
  75.0232 4.9 815
  81.0136 1.5 249
  83.0302 0.6 99
  85.0068 1 166
  86.0152 1.5 249
  87.0228 2.8 466
  88.0171 0.8 133
  88.0299 1 166
  89.0391 0.5 83
  95.0281 1.1 183
  98.0146 1.7 283
  99.0089 0.9 149
  99.0218 0.6 99
  101.0184 0.7 116
  105.015 1.1 183
  107.0295 0.9 149
  110.0147 0.7 116
  112.0163 0.8 133
  113.0384 3.6 599
  114.0352 1 166
  114.0459 0.7 116
  117.0127 0.8 133
  122.0147 2.9 482
  123.0092 0.7 116
  123.0211 1.3 216
  124.0186 0.6 99
  125.0201 0.7 116
  131.0285 0.7 116
  133.0438 1.1 183
  138.0325 0.7 116
  140.0485 1.4 233
  143.0289 0.6 99
  145.0259 0.5 83
  147.0103 0.7 116
  148.0182 0.7 116
  149.0194 0.6 99
  151.0371 0.5 83
  162.0273 0.7 116
//