ACCESSION: MSBNK-LCSB-LU059451
RECORD_TITLE: Diflufenican; LC-ESI-QFT; MS2; CE: 15; 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 5368
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 8164518.205078
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$SPLASH: splash10-00fu-0019000000-51b00e3f4957d77def31
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0033 C4HO- 1 65.0033 -0.1
  66.035 C4H4N- 1 66.0349 0.84
  68.9958 CF3- 1 68.9958 0.67
  85.0095 C4H2FO- 3 85.0095 0.11
  96.0256 C5H3FN- 2 96.0255 1.11
  143.0114 C7H2F3- 2 143.0114 -0.11
  161.0218 C7H4F3O- 3 161.022 -0.78
  185.0519 C11H6FN2- 3 185.052 -1.04
  229.0417 C12H6FN2O2- 4 229.0419 -0.8
  252.0442 C13H6F4N- 4 252.0442 0
  272.0505 C13H7F5N- 4 272.0504 0.18
  289.0581 C18H7F2N2- 4 289.0583 -0.55
  296.0339 C14H6F4NO2- 3 296.034 -0.22
  302.0602 C17H8F4N- 4 302.0598 1.28
  309.0645 C18H8F3N2- 4 309.0645 -0.13
  321.0474 C18H7F2N2O2- 2 321.0481 -2.08
  325.0594 C18H8F3N2O- 2 325.0594 -0.15
  327.0547 C18H7F4N2- 3 327.0551 -1.07
  327.0753 C18H10F3N2O- 1 327.0751 0.71
  328.0628 C18H8F4N2- 3 328.0629 -0.36
  329.0707 C18H9F4N2- 3 329.0707 -0.12
  345.0655 C18H9F4N2O- 2 345.0656 -0.31
  346.0492 C18H8F4NO2- 2 346.0497 -1.48
  349.0767 C18H10F5N2- 1 349.077 -0.72
  353.0542 C19H8F3N2O2- 1 353.0543 -0.41
  355.05 C19H7F4N2O- 2 355.05 0.12
  373.0605 C19H9F4N2O2- 1 373.0606 -0.21
  393.0669 C19H10F5N2O2- 1 393.0668 0.2
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  65.0033 31029.7 23
  66.035 5391.8 4
  68.9958 9566.7 7
  85.0095 45039.2 34
  96.0256 5253.2 4
  143.0114 3582.6 2
  161.0218 24610.5 19
  185.0519 61460 47
  229.0417 5274.6 4
  252.0442 123627 95
  272.0505 673509.4 520
  289.0581 3095.3 2
  296.0339 21348.1 16
  302.0602 3829.9 2
  309.0645 236574.9 182
  321.0474 4559.5 3
  325.0594 29833.2 23
  327.0547 6868.2 5
  327.0753 10573.5 8
  328.0628 2785 2
  329.0707 1172525.4 906
  345.0655 18954.1 14
  346.0492 5265.9 4
  349.0767 27970.5 21
  353.0542 303279.7 234
  355.05 2926.5 2
  373.0605 641179.4 495
  393.0669 1291684.4 999
//