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MassBank Record: MSBNK-CASMI_2016-SM838403

Diflufenican; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-CASMI_2016-SM838403
RECORD_TITLE: Diflufenican; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8384

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$EXACT_MASS: 394.07407
CH$SMILES: Fc1ccc(NC(=O)c2cccnc2Oc2cccc(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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.192 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 252.1414
MS$FOCUSED_ION: PRECURSOR_M/Z 395.0813
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-014j-0094000000-488a87ebe1fc72c3c989
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.0339 C5H4N+ 1 78.0338 0.65
  95.0128 C5H3O2+ 1 95.0128 0.12
  96.0444 C5H6NO+ 1 96.0444 -0.17
  122.0238 C6H4NO2+ 1 122.0237 1.02
  140.0347 C6H6NO3+ 2 140.0342 3.48
  141.0572 C2H8F5N+ 2 141.0571 0.12
  145.0261 C7H4F3+ 1 145.026 1.03
  158.0398 C10H5FN+ 1 158.0401 -1.63
  169.0522 C11H7NO+ 2 169.0522 -0.02
  172.037 C8H5F3N+ 1 172.0369 0.82
  178.0273 C7H4F4N+ 1 178.0274 -0.59
  183.0416 C10H6F3+ 1 183.0416 0.21
  185.051 C11H6FN2+ 1 185.051 0.37
  188.051 C11H7FNO+ 2 188.0506 2.07
  190.0462 C11H6F2N+ 1 190.0463 -0.25
  191.0541 C11H7F2N+ 1 191.0541 -0.23
  196.0387 C4H7F5NO2+ 3 196.0391 -2.41
  197.0472 C12H7NO2+ 2 197.0471 0.53
  198.0547 C4H9F5NO2+ 2 198.0548 -0.57
  210.0525 C11H7F3N+ 1 210.0525 -0.15
  213.0459 C12H6FN2O+ 1 213.0459 0.05
  214.0487 C7H8F4NO2+ 1 214.0486 0.56
  216.0457 C12H7FNO2+ 1 216.0455 0.79
  218.0412 C12H6F2NO+ 1 218.0412 0.12
  219.0489 C12H7F2NO+ 2 219.049 -0.35
  233.0521 C12H7F2N2O+ 2 233.0521 -0.12
  238.0474 C12H7F3NO+ 2 238.0474 -0.24
  246.0361 C13H6F2NO2+ 2 246.0361 0.02
  265.0548 C13H9F2NO3+ 2 265.0545 1.07
  266.0423 C13H7F3NO2+ 2 266.0423 -0.12
  284.0529 C16H8F2NO2+ 1 284.0518 4.17
  298.0684 C17H10F2NO2+ 1 298.0674 3.28
  307.0683 C18H9F2N2O+ 2 307.0677 1.76
  335.0625 C19H9F2N2O2+ 1 335.0627 -0.36
  355.069 C19H10F3N2O2+ 1 355.0689 0.35
  357.0658 C16H10F5N2O2+ 2 357.0657 0.24
  375.0753 C19H11F4N2O2+ 1 375.0751 0.4
  377.0707 C19H10F5N2O+ 1 377.0708 -0.31
  395.0815 C19H12F5N2O2+ 1 395.0813 0.28
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  78.0339 67039.3 2
  95.0128 55830.5 1
  96.0444 284016.2 9
  122.0238 66590 2
  140.0347 116828.5 3
  141.0572 79413 2
  145.0261 43953.3 1
  158.0398 32780.8 1
  169.0522 416431.6 13
  172.037 57129.4 1
  178.0273 75656 2
  183.0416 962667.4 32
  185.051 109247.1 3
  188.051 51919.6 1
  190.0462 759344.6 25
  191.0541 79646.6 2
  196.0387 33274.5 1
  197.0472 31626.2 1
  198.0547 93199.4 3
  210.0525 595960.1 19
  213.0459 94407.7 3
  214.0487 97777.2 3
  216.0457 80158.7 2
  218.0412 1059274.5 35
  219.0489 488401 16
  233.0521 1211399 40
  238.0474 3368421 112
  246.0361 4939720.5 165
  265.0548 296754.3 9
  266.0423 29899000 999
  284.0529 2018071.8 67
  298.0684 131025.3 4
  307.0683 105925.9 3
  335.0625 331191.8 11
  355.069 208399.9 6
  357.0658 111985 3
  375.0753 596988.1 19
  377.0707 335698.8 11
  395.0815 22458590 750
//

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