MassBank Record: MSBNK-BAFG-CSL23111015421
ACCESSION: MSBNK-BAFG-CSL23111015421
RECORD_TITLE: Diflufenican; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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: splash10-014i-0290000000-f8f183fdd474f64b21fa
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
78.0337 3.1 24
122.0239 1.4 11
133.0445 1.5 12
140.0492 1.9 15
141.0571 3.2 25
145.0249 2.9 23
158.0389 2.3 18
163.0345 2.1 16
169.0517 8.7 70
170.0399 2 16
172.0358 1.5 12
172.0541 1.4 11
183.0414 19.4 156
185.0507 3.9 31
190.0457 14.1 113
191.0521 2.2 17
198.0393 2.8 22
204.0495 1.6 12
210.0521 10.8 87
215.0407 1.3 10
218.0408 27.2 219
219.0484 4.6 37
233.0522 8.2 66
238.0468 49.9 402
246.0355 47 378
247.0442 2.5 20
266.0422 124 999
307.0676 1.3 10
335.0606 1.6 12
357.0629 1.4 11
377.0686 4.5 36
//