ACCESSION: MSBNK-LCSB-LU059452
RECORD_TITLE: Diflufenican; LC-ESI-QFT; MS2; CE: 30; 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 5376
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5375
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 30
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$FOCUSED_ION: PRECURSOR_INTENSITY 7247793.130859
MS$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$SPLASH: splash10-00di-0198000000-bfec5619631480508f00
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0033 C4HO- 1 65.0033 -0.1
66.035 C4H4N- 1 66.0349 1.07
68.9958 CF3- 1 68.9958 0.67
76.0193 C5H2N- 2 76.0193 0.54
85.0095 C4H2FO- 3 85.0095 0.38
96.0256 C5H3FN- 2 96.0255 0.56
140.0157 C6H3FNO2- 3 140.0153 2.71
143.0115 C7H2F3- 2 143.0114 0.42
152.0158 C7H3FNO2- 3 152.0153 3.11
160.0383 C7H5F3N- 4 160.038 1.83
161.022 C7H4F3O- 3 161.022 0.07
176.015 C9H3FNO2- 4 176.0153 -1.6
185.052 C11H6FN2- 3 185.052 -0.13
186.0362 C11H5FNO- 4 186.0361 0.9
211.0315 C12H4FN2O- 4 211.0313 0.78
228.0337 C12H5FN2O2- 4 228.0341 -1.35
229.0418 C12H6FN2O2- 4 229.0419 -0.4
238.0486 C12H7F3NO- 3 238.0485 0.46
252.0442 C13H6F4N- 4 252.0442 -0.07
259.0663 C17H8FN2- 6 259.0677 -5.26
263.0438 C13H6F3N2O- 3 263.0438 0.16
269.0519 C18H6FN2- 5 269.052 -0.68
272.0505 C13H7F5N- 4 272.0504 0.4
276.028 C14H5F3NO2- 3 276.0278 0.66
289.0583 C18H7F2N2- 4 289.0583 0.08
293.0528 C17H7F2N2O- 2 293.0532 -1.42
296.0339 C14H6F4NO2- 3 296.034 -0.22
297.0645 C17H8F3N2- 5 297.0645 0.07
302.0601 C17H8F4N- 4 302.0598 0.78
305.0533 C18H7F2N2O- 2 305.0532 0.24
309.0646 C18H8F3N2- 4 309.0645 0.16
321.0475 C18H7F2N2O2- 2 321.0481 -1.99
324.051 C18H7F3N2O- 2 324.0516 -1.72
325.0594 C18H8F3N2O- 2 325.0594 -0.15
326.0432 C18H7F3NO2- 2 326.0434 -0.83
327.0545 C18H7F4N2- 3 327.0551 -1.73
327.0752 C18H10F3N2O- 1 327.0751 0.43
328.0629 C18H8F4N2- 3 328.0629 0.01
329.0708 C18H9F4N2- 3 329.0707 0.06
333.0478 C19H7F2N2O2- 2 333.0481 -0.9
335.0441 C19H6F3N2O- 2 335.0438 1.12
336.0356 C16H5F5N2O- 2 336.0328 8.57
345.0655 C18H9F4N2O- 2 345.0656 -0.31
346.0499 C18H8F4NO2- 2 346.0497 0.55
349.0766 C18H10F5N2- 1 349.077 -1.07
352.0453 C19H7F3N2O2- 2 352.0465 -3.32
353.0543 C19H8F3N2O2- 1 353.0543 0.02
355.0496 C19H7F4N2O- 2 355.05 -1.26
373.0605 C19H9F4N2O2- 1 373.0606 -0.05
393.0681 C19H10F5N2O2- 1 393.0668 3.3
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
65.0033 73407.5 43
66.035 7859.4 4
68.9958 30721.1 18
76.0193 4373.8 2
85.0095 19923.6 11
96.0256 35815.9 21
140.0157 2512.9 1
143.0115 16601.8 9
152.0158 3667.4 2
160.0383 3204.4 1
161.022 59793.9 35
176.015 3520.2 2
185.052 313283.5 186
186.0362 13569 8
211.0315 6668.3 3
228.0337 4341.7 2
229.0418 34607.4 20
238.0486 6304 3
252.0442 163157 96
259.0663 2845.3 1
263.0438 4279.2 2
269.0519 3899.1 2
272.0505 1682441.8 999
276.028 13968.8 8
289.0583 76011.7 45
293.0528 16816.8 9
296.0339 11112.5 6
297.0645 10704.2 6
302.0601 27794.9 16
305.0533 5987.5 3
309.0646 302099.8 179
321.0475 4770.4 2
324.051 5264.1 3
325.0594 118062.6 70
326.0432 4101.7 2
327.0545 7752.6 4
327.0752 3354.7 1
328.0629 30109.5 17
329.0708 778763.4 462
333.0478 19325.3 11
335.0441 11236.7 6
336.0356 3997.5 2
345.0655 74190.5 44
346.0499 9459.5 5
349.0766 8745.3 5
352.0453 3223.9 1
353.0543 408944.1 242
355.0496 13366.2 7
373.0605 177314.3 105
393.0681 6690.3 3
//
