ACCESSION: MSBNK-LCSB-LU059453
RECORD_TITLE: Diflufenican; LC-ESI-QFT; MS2; CE: 45; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 594
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5367
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5365
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
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$EXACT_MASS: 394.0741
CH$SMILES: FC1=CC=C(NC(=O)C2=C(OC3=CC(=CC=C3)C(F)(F)F)N=CC=C2)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$LINK: CHEMSPIDER
82834
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 19.046 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 271.9888
MS$FOCUSED_ION: PRECURSOR_M/Z 393.0668
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7192723.494141
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-0fki-0292000000-60e57c6e767876c3b4d7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0033 C4HO- 1 65.0033 -0.1
66.0349 C4H4N- 1 66.0349 0.15
68.9958 CF3- 1 68.9958 0.34
76.0194 C5H2N- 2 76.0193 2.04
85.0095 C4H2FO- 3 85.0095 0.29
89.0032 C6HO- 3 89.0033 -0.83
94.0299 C5H4NO- 3 94.0298 0.51
96.0255 C5H3FN- 2 96.0255 0.4
109.0094 C6H2FO- 4 109.0095 -1.43
140.0155 C6H3FNO2- 3 140.0153 0.86
143.0113 C7H2F3- 2 143.0114 -0.54
152.0154 C7H3FNO2- 3 152.0153 0.4
160.0385 C7H5F3N- 4 160.038 3.35
161.0219 C7H4F3O- 3 161.022 -0.31
166.0299 C11H4NO- 4 166.0298 0.32
176.0151 C9H3FNO2- 4 176.0153 -1.08
183.0368 C11H4FN2- 3 183.0364 2.25
185.052 C11H6FN2- 3 185.052 -0.05
186.036 C11H5FNO- 4 186.0361 -0.17
198.0366 C12H5FNO- 4 198.0361 2.64
200.0393 C11H5FN2O- 4 200.0391 0.67
201.0471 C11H6FN2O- 4 201.047 0.68
209.0348 C7H5F4N2O- 4 209.0343 1.96
211.0317 C12H4FN2O- 4 211.0313 1.79
212.0316 C13H4F2N- 3 212.0317 -0.46
228.0339 C12H5FN2O2- 4 228.0341 -0.81
229.0418 C12H6FN2O2- 4 229.0419 -0.27
232.0377 C13H5F3N- 4 232.038 -1
235.0488 C12H6F3N2- 4 235.0489 -0.42
238.0488 C12H7F3NO- 3 238.0485 1.3
250.0275 C13H4F4N- 5 250.0285 -4.11
252.0442 C13H6F4N- 4 252.0442 0.06
257.0518 C17H6FN2- 5 257.052 -1.17
259.0675 C17H8FN2- 5 259.0677 -0.79
263.0199 C13H4F3NO2- 4 263.02 -0.17
263.0443 C13H6F3N2O- 3 263.0438 2.01
264.0502 C16H6F2N2- 4 264.0505 -1.11
267.0314 C10H6F5NO2- 4 267.0324 -3.96
268.0447 C18H5FN2- 3 268.0442 1.87
269.0521 C18H6FN2- 4 269.052 0.34
270.0351 C13H5F5N- 3 270.0348 1.18
271.031 C17H4FN2O- 3 271.0313 -1.19
272.0505 C13H7F5N- 4 272.0504 0.4
276.0282 C14H5F3NO2- 3 276.0278 1.44
277.0581 C17H7F2N2- 4 277.0583 -0.57
284.0341 C13H5F5N2- 4 284.0378 -13.26
285.0471 C18H6FN2O- 3 285.047 0.59
288.0512 C15H7F3N2O- 3 288.0516 -1.51
289.0583 C18H7F2N2- 4 289.0583 0.19
293.0531 C17H7F2N2O- 2 293.0532 -0.48
296.0563 C17H7F3N2- 5 296.0567 -1.13
297.0643 C17H8F3N2- 5 297.0645 -0.55
301.0414 C18H6FN2O2- 3 301.0419 -1.51
302.0597 C17H8F4N- 4 302.0598 -0.33
305.0533 C18H7F2N2O- 2 305.0532 0.34
307.0487 C18H6F3N2- 4 307.0489 -0.35
308.0563 C18H7F3N2- 4 308.0567 -1.28
309.0646 C18H8F3N2- 4 309.0645 0.46
313.0414 C19H6FN2O2- 3 313.0419 -1.55
321.0474 C18H7F2N2O2- 2 321.0481 -2.08
324.0515 C18H7F3N2O- 2 324.0516 -0.3
325.0594 C18H8F3N2O- 2 325.0594 -0.06
326.0422 C18H7F3NO2- 1 326.0434 -3.73
327.055 C18H7F4N2- 3 327.0551 -0.23
327.0754 C18H10F3N2O- 1 327.0751 1.08
328.0631 C18H8F4N2- 3 328.0629 0.57
329.0707 C18H9F4N2- 3 329.0707 -0.12
333.0486 C19H7F2N2O2- 2 333.0481 1.57
335.0439 C19H6F3N2O- 2 335.0438 0.3
336.0354 C16H5F5N2O- 2 336.0328 7.75
345.0651 C18H9F4N2O- 2 345.0656 -1.55
346.0495 C18H8F4NO2- 2 346.0497 -0.51
352.0463 C19H7F3N2O2- 1 352.0465 -0.64
353.0543 C19H8F3N2O2- 1 353.0543 -0.07
355.05 C19H7F4N2O- 2 355.05 0.03
373.0602 C19H9F4N2O2- 1 373.0606 -0.87
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
65.0033 72229.4 73
66.0349 4044.1 4
68.9958 37883.8 38
76.0194 3871.7 3
85.0095 4469.4 4
89.0032 4075.4 4
94.0299 4994.4 5
96.0255 71907 73
109.0094 3628.5 3
140.0155 2687.9 2
143.0113 17215.4 17
152.0154 7003.6 7
160.0385 2962.2 3
161.0219 70539.9 72
166.0299 10245.8 10
176.0151 4416.9 4
183.0368 2532.3 2
185.052 451922.8 461
186.036 47419.2 48
198.0366 2854.3 2
200.0393 10099.4 10
201.0471 7911.6 8
209.0348 4760.9 4
211.0317 10673.4 10
212.0316 25588.3 26
228.0339 9147 9
229.0418 64458.9 65
232.0377 35609.3 36
235.0488 14671.3 14
238.0488 17541.2 17
250.0275 2488.1 2
252.0442 766684.4 783
257.0518 9741 9
259.0675 4966.4 5
263.0199 5173.8 5
263.0443 18494.3 18
264.0502 3614.6 3
267.0314 9438.2 9
268.0447 6620.4 6
269.0521 52479.1 53
270.0351 30105.3 30
271.031 2964.5 3
272.0505 977857.6 999
276.0282 13539.1 13
277.0581 6134 6
284.0341 6974.2 7
285.0471 30999.7 31
288.0512 4036.7 4
289.0583 121948.4 124
293.0531 11906.5 12
296.0563 6010.8 6
297.0643 26567.2 27
301.0414 4313.2 4
302.0597 21937.8 22
305.0533 21374.5 21
307.0487 8464.3 8
308.0563 2593.8 2
309.0646 117315.8 119
313.0414 14104.7 14
321.0474 2728.9 2
324.0515 31913 32
325.0594 117569.9 120
326.0422 4264.5 4
327.055 6586.6 6
327.0754 2883.4 2
328.0631 43831.9 44
329.0707 110041.7 112
333.0486 19852.6 20
335.0439 34057.6 34
336.0354 6646.6 6
345.0651 27955.5 28
346.0495 6827.3 6
352.0463 7239.7 7
353.0543 106340.7 108
355.05 5040.7 5
373.0602 23132.6 23
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