MassBank Record: MSBNK-BAFG-CSL23111015408
ACCESSION: MSBNK-BAFG-CSL23111015408
RECORD_TITLE: Diflufenican; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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: splash10-03dm-4900000000-c553639237bce51ea397
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
39.0234 1.2 137
50.0158 0.7 80
51.0235 1.5 172
57.0141 0.8 91
61.0078 0.8 91
62.015 1.4 160
63.0232 3.2 367
68.995 0.9 103
74.0157 3.1 355
75.0045 1.9 218
75.023 6.3 723
76.0222 0.4 45
78.0338 1.5 172
81.0137 1.1 126
83.0291 1 114
85.0074 0.5 57
86.0161 0.6 68
87.0238 2.2 252
88.0173 0.9 103
88.0306 2.5 287
89.0389 1.2 137
93.0129 0.9 103
95.0291 4 459
98.0155 1.4 160
99.0052 1.1 126
99.023 1.5 172
100.019 1.4 160
101.0196 1.1 126
101.0389 0.8 91
105.0132 1 114
106.0207 0.8 91
107.0289 2.4 275
111.0202 0.8 91
112.0193 0.6 68
113.0194 0.5 57
113.0387 7.3 838
114.0458 4.3 493
115.0434 0.7 80
115.0564 0.6 68
117.014 1.4 160
119.0117 0.4 45
122.0144 2.9 333
123.0222 6.5 746
124.0179 2.4 275
125.0188 2.7 310
125.0372 0.7 80
131.029 2.6 298
132.0233 1 114
132.035 1.3 149
133.045 5.4 620
138.0311 1.4 160
139.0415 0.4 45
140.0495 8.7 999
141.0261 0.6 68
141.0564 0.6 68
142.0211 0.4 45
143.0286 3.7 424
144.0237 0.7 80
144.0379 0.6 68
145.0267 3.9 447
147.0106 0.7 80
148.0178 1 114
149.019 0.7 80
150.0309 1.7 195
151.0377 1.3 149
156.0257 0.6 68
157.0331 0.9 103
158.039 2.1 241
162.0282 2.4 275
163.0348 1.5 172
164.0425 1.3 149
165.0413 0.5 57
169.0292 0.6 68
170.0404 0.6 68
171.0354 0.5 57
176.0309 1.3 149
182.0327 2.1 241
188.0286 0.6 68
189.0373 1.2 137
190.0514 0.4 45
218.0402 0.9 103
//