ACCESSION: MSBNK-Eawag-EQ00070908
RECORD_TITLE: Flufenacet; LC-ESI-QFT; MS2; CE: 150%; 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 150 % (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: splash10-0032-9200000000-caed0b786755cfa2db03
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 1.1
  51.023 C4H3+ 1 51.0229 0.59
  53.0021 C3HO+ 1 53.0022 -1.11
  53.0386 C4H5+ 1 53.0386 0.18
  57.0135 C3H2F+ 1 57.0135 0.53
  59.0291 C3H4F+ 1 59.0292 -0.41
  62.015 C5H2+ 2 62.0151 -1.42
  63.0229 C5H3+ 2 63.0229 -0.9
  65.0385 C5H5+ 2 65.0386 -0.48
  70.0214 C4H3F+ 1 70.0213 0.67
  71.0291 C4H4F+ 1 71.0292 -0.55
  74.0151 C6H2+ 2 74.0151 -0.41
  75.0229 C6H3+ 2 75.0229 -0.08
  76.0182 C5H2N+ 1 76.0182 -0.19
  77.0385 C6H5+ 2 77.0386 -0.4
  78.0337 C5H4N+ 1 78.0338 -1.34
  81.0135 C5H2F+ 2 81.0135 0.27
  83.0292 C5H4F+ 2 83.0292 0.25
  84.037 F2H4N3+ 2 84.0368 2.03
  85.0324 C4H4FN+ 1 85.0322 2.5
  89.0387 C7H5+ 2 89.0386 1.53
  95.0292 C6H4F+ 2 95.0292 0.6
  95.0492 C6H7O+ 2 95.0491 0.23
  96.037 C6H5F+ 2 96.037 0.16
  97.0448 C6H6F+ 2 97.0448 0.13
  104.0494 C7H6N+ 1 104.0495 -0.55
  105.0448 C6H5N2+ 1 105.0447 0.48
  107.0292 C7H4F+ 2 107.0292 0.72
  109.0449 C7H6F+ 2 109.0448 1.02
  113.0397 C6H6FO+ 2 113.0397 -0.43
  114.035 C5H5FNO+ 1 114.035 0.65
  123.0353 C6H4FN2+ 2 123.0353 -0.22
  124.0558 C7H7FN+ 2 124.0557 0.41
  135.0477 C8H6FN+ 3 135.0479 -1.51
  136.0555 C8H7FN+ 3 136.0557 -1.36
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  50.0152 2187085.8 158
  51.023 7439719 538
  53.0021 718483.2 52
  53.0386 2437476.8 176
  57.0135 5507355.5 398
  59.0291 995479.7 72
  62.015 382159.2 27
  63.0229 1772192.6 128
  65.0385 339253.6 24
  70.0214 780531.9 56
  71.0291 534665.8 38
  74.0151 3564905 258
  75.0229 13802540 999
  76.0182 631439.6 45
  77.0385 3088243.8 223
  78.0337 505569 36
  81.0135 868508.4 62
  83.0292 9591697 694
  84.037 491650 35
  85.0324 174828.1 12
  89.0387 411572.2 29
  95.0292 1897874.8 137
  95.0492 9649231 698
  96.037 4917166.5 355
  97.0448 3428063 248
  104.0494 652007.9 47
  105.0448 2572423 186
  107.0292 2780715.2 201
  109.0449 3278639 237
  113.0397 4951030.5 358
  114.035 363854.1 26
  123.0353 3751513 271
  124.0558 913556.6 66
  135.0477 280895.8 20
  136.0555 556006.3 40
//
