ACCESSION: MSBNK-Athens_Univ-AU231505
RECORD_TITLE: Diflufenican; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.05.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2315
CH$NAME: Diflufenican
CH$NAME: N-(2,4-difluorophenyl)-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H11F5N2O2
CH$EXACT_MASS: 394.0740687
CH$SMILES: FC1=CC=C(NC(=O)C2=CC=CN=C2OC2=CC=CC(=C2)C(F)(F)F)C(F)=C1
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$LINK: CHEBI
81824
CH$LINK: KEGG
C18549
CH$LINK: PUBCHEM
CID:91735
CH$LINK: INCHIKEY
WYEHFWKAOXOVJD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
82834
CH$LINK: COMPTOX
DTXSID4041494
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.733 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 395.0809
MS$FOCUSED_ION: PRECURSOR_M/Z 395.0813
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-014i-0390000000-e9cf6f2613775b2a33cf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
122.0216 C4H3F3N+ 3 122.0212 3.14
128.0309 C6H4F2N+ 3 128.0306 2.48
133.0419 C4H6FN2O2+ 3 133.0408 8.78
140.0306 C7H4F2N+ 3 140.0306 -0.58
140.0485 C2H7F5N+ 5 140.0493 -6.14
141.0552 C10H7N+ 5 141.0573 -14.8
142.0617 C9[13]CH7N+ 1 142.0612 3.73
145.0248 C7H4F3+ 4 145.026 -8.31
151.0335 C9H5F2+ 4 151.0354 -12.34
153.0556 C3H8F5N+ 5 153.0571 -9.91
158.039 C10H5FN+ 5 158.0401 -6.72
159.0427 C9[13]CH5FN+ 1 159.044 -8.11
163.0346 C10H5F2+ 4 163.0354 -5.08
164.042 C10H6F2+ 5 164.0432 -7.2
165.0406 C3H7F4NO2+ 4 165.0407 -1.11
166.0456 C9H6F2N+ 4 166.0463 -3.88
168.0431 C6H6F4N+ 5 168.0431 -0.1
169.0507 C11H7NO+ 5 169.0522 -8.7
170.0383 C11H5FN+ 6 170.0401 -10.28
170.0545 C10[13]CH7NO+ 1 170.0561 -9.54
171.0475 C11H6FN+ 5 171.0479 -1.96
172.0364 C8H5F3N+ 5 172.0369 -2.89
172.0543 C11H7FN+ 6 172.0557 -8.17
173.0284 C7H5F2NO2+ 5 173.0283 0.89
178.0246 C7H5F3O2+ 6 178.0236 5.68
178.0445 C10H6F2N+ 6 178.0463 -10.19
181.0484 C7H8F3O2+ 6 181.0471 7.03
182.0338 C10H5F3+ 5 182.0338 0.09
183.0402 C10H6F3+ 6 183.0416 -7.52
184.0433 C9[13]CH6F3+ 1 184.0455 -12.01
185.0496 C11H6FN2+ 6 185.051 -7.23
186.0332 C6H5F5N+ 6 186.0337 -2.77
186.0523 C9H7F3N+ 5 186.0525 -1.02
188.0486 C6H7F5N+ 6 188.0493 -3.57
189.0403 C5H7F4NO2+ 5 189.0407 -2.17
189.0531 C6H9F4O2+ 5 189.0533 -0.94
190.0453 C14H6O+ 6 190.0413 21.07
191.0482 C13[13]CH6O+ 1 191.0452 15.69
192.0582 C11H9FO2+ 5 192.0581 0.49
193.0397 C12H5N2O+ 4 193.0396 0.2
196.0357 C10H5F3N+ 6 196.0369 -5.76
197.0447 C10H6F3N+ 5 197.0447 -0.04
198.0146 C12H2F2N+ 6 198.015 -1.98
198.036 C9H6F2NO2+ 5 198.0361 -0.8
198.0485 C10H8F2O2+ 5 198.0487 -1.09
200.0482 C7H7F5N+ 7 200.0493 -5.74
201.0426 C6H7F4NO2+ 7 201.0407 9.13
202.0446 C12H6F2N+ 7 202.0463 -8.37
203.0611 C11H8FN2O+ 5 203.0615 -1.98
204.0493 C11H6F2N2+ 6 204.0494 -0.17
205.0578 C8H8F3N2O+ 4 205.0583 -2.65
206.0419 C8H7F3NO2+ 4 206.0423 -2.28
208.054 C14H7FN+ 7 208.0557 -8.36
210.0517 C11H7F3N+ 6 210.0525 -4
211.0546 C10[13]CH7F3N+ 1 211.0564 -8.51
213.0455 C12H6FN2O+ 5 213.0459 -1.93
214.048 C7H8F4NO2+ 5 214.0486 -2.56
215.0414 C12H5F2N2+ 6 215.0415 -0.55
216.0443 C15H6NO+ 6 216.0444 -0.25
217.0465 C13H7F2O+ 4 217.0459 2.59
218.0402 C15H5FN+ 6 218.0401 0.8
219.046 C14[13]CH5FN+ 1 219.044 9.36
220.0515 C7H9F5O2+ 6 220.0517 -1.23
222.0506 C12H8F2O2+ 8 222.0487 8.43
232.0443 C12H6F2N2O+ 6 232.0443 0.1
233.0509 C15H6FN2+ 6 233.051 -0.13
234.054 C14[13]CH6FN2+ 1 234.0549 -3.68
236.0515 C12H8F2NO2+ 6 236.0518 -0.93
238.0464 C15H6F2N+ 6 238.0463 0.52
239.0502 C14[13]CH6F2N+ 1 239.0502 0.16
246.0356 C16H5FNO+ 7 246.035 2.51
247.0387 C15[13]CH5FNO+ 1 247.0389 -0.88
248.0409 C14[13]C2H5FNO+ 1 248.0422 -5.45
265.0535 C16H8FNO2+ 8 265.0534 0.6
266.0419 C16H6F2NO+ 8 266.0412 2.72
267.0451 C15[13]CH6F2NO+ 1 267.0451 -0.03
268.0474 C14[13]C2H6F2NO+ 1 268.0485 -3.97
284.0524 C16H8F2NO2+ 8 284.0518 2.18
285.0553 C15[13]CH8F2NO2+ 1 285.0557 -1.39
307.069 C15H10F3N2O2+ 6 307.0689 0.49
309.0638 C18H8F3N2+ 6 309.0634 1.18
335.0626 C19H9F2N2O2+ 4 335.0627 -0.2
337.0547 C17H8F5NO+ 3 337.0521 7.95
357.062 C19H9F4N2O+ 2 357.0646 -7.09
358.0673 C18[13]CH9F4N2O+ 1 358.0685 -3.17
377.0682 C19H10F5N2O+ 1 377.0708 -6.76
378.0703 C19H11F5N2O+ 1 378.0786 -21.95
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
122.0216 396 6
128.0309 316 5
133.0419 1108 17
140.0306 580 9
140.0485 1428 22
141.0552 2808 45
142.0617 352 5
145.0248 2828 45
151.0335 436 6
153.0556 332 5
158.039 1876 30
159.0427 312 5
163.0346 792 12
164.042 780 12
165.0406 556 8
166.0456 400 6
168.0431 1040 16
169.0507 9308 149
170.0383 672 10
170.0545 1168 18
171.0475 488 7
172.0364 1136 18
172.0543 1044 16
173.0284 484 7
178.0246 500 8
178.0445 416 6
181.0484 384 6
182.0338 628 10
183.0402 18144 291
184.0433 2444 39
185.0496 3748 60
186.0332 396 6
186.0523 1056 16
188.0486 1600 25
189.0403 460 7
189.0531 420 6
190.0453 14980 240
191.0482 3184 51
192.0582 388 6
193.0397 364 5
196.0357 1264 20
197.0447 656 10
198.0146 392 6
198.036 788 12
198.0485 700 11
200.0482 580 9
201.0426 316 5
202.0446 624 10
203.0611 740 11
204.0493 1068 17
205.0578 1328 21
206.0419 556 8
208.054 588 9
210.0517 8896 142
211.0546 1392 22
213.0455 1160 18
214.048 1932 31
215.0414 508 8
216.0443 1492 23
217.0465 468 7
218.0402 21328 342
219.046 4800 77
220.0515 1232 19
222.0506 596 9
232.0443 576 9
233.0509 6876 110
234.054 1400 22
236.0515 976 15
238.0464 39292 630
239.0502 6400 102
246.0356 33984 545
247.0387 4896 78
248.0409 464 7
265.0535 704 11
266.0419 62236 999
267.0451 9596 154
268.0474 984 15
284.0524 9300 149
285.0553 1492 23
307.069 336 5
309.0638 316 5
335.0626 468 7
337.0547 440 7
357.062 776 12
358.0673 324 5
377.0682 1192 19
378.0703 508 8
//
