ACCESSION: MSBNK-Eawag-EQ00070909
RECORD_TITLE: Flufenacet; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 709

CH$NAME: Flufenacet
CH$NAME: N-(4-fluorophenyl)-N-propan-2-yl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]acetamide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₄H₁₃F₄N₃O₂S
CH$EXACT_MASS: 363.0664605
CH$SMILES: CC(C)N(C(=O)COC1=NN=C(S1)C(F)(F)F)C1=CC=C(F)C=C1
CH$IUPAC: InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3
CH$LINK: CAS 142459-58-3
CH$LINK: CHEBI 81920
CH$LINK: KEGG C18731
CH$LINK: PUBCHEM CID:86429
CH$LINK: INCHIKEY IANUJLZYFUDJIH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 77944

AC$INSTRUMENT: Q Exactive Plus
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.445 min

MS$FOCUSED_ION: BASE_PEAK 364.0739
MS$FOCUSED_ION: PRECURSOR_M/Z 364.0737
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 508954947.53
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 3.15.1.1

PK$SPLASH: splash10-0kk9-9000000000-6f9551e15f2b16f13fc7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.34
  51.023 C4H3+ 1 51.0229 0.52
  53.0386 C4H5+ 1 53.0386 1.33
  57.0135 C3H2F+ 1 57.0135 0
  63.0229 C5H3+ 2 63.0229 0.07
  69.0135 C4H2F+ 1 69.0135 -0.07
  70.0212 C4H3F+ 1 70.0213 -1.18
  74.0151 C6H2+ 2 74.0151 -0.31
  75.0229 C6H3+ 2 75.0229 -0.18
  77.0386 C6H5+ 2 77.0386 -0.1
  81.0136 C5H2F+ 2 81.0135 0.83
  83.0292 C5H4F+ 2 83.0292 -0.03
  89.0386 C7H5+ 2 89.0386 0.76
  95.0292 C6H4F+ 2 95.0292 0.36
  95.0491 C6H7O+ 2 95.0491 -0.26
  96.037 C6H5F+ 2 96.037 0.64
  97.0448 C6H6F+ 2 97.0448 -0.26
  105.0448 C6H5N2+ 1 105.0447 0.41
  107.0291 C7H4F+ 2 107.0292 -0.85
  109.0447 C7H6F+ 2 109.0448 -0.86
  113.0399 C6H6FO+ 2 113.0397 1.32
  123.0353 C6H4FN2+ 2 123.0353 0.28
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  50.0151 5562627.5 298
  51.023 12615300 676
  53.0386 1570951.8 84
  57.0135 9396188 504
  63.0229 2793973.5 149
  69.0135 825745.8 44
  70.0212 1746995.4 93
  74.0151 11555381 619
  75.0229 18621870 999
  77.0386 2078154.6 111
  81.0136 1264857.6 67
  83.0292 5994761.5 321
  89.0386 506697.2 27
  95.0292 1337529 71
  95.0491 4743288 254
  96.037 2693435.2 144
  97.0448 716531.9 38
  105.0448 1418096.8 76
  107.0291 1858857.8 99
  109.0447 1022227.8 54
  113.0399 2036759.6 109
  123.0353 2090841 112
//