ACCESSION: MSBNK-Eawag-EQ00070905
RECORD_TITLE: Flufenacet; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-00di-2900000000-432e4c54cd977678c14f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  83.0292 C5H4F+ 2 83.0292 -0.03
  95.0492 C6H7O+ 2 95.0491 1.11
  96.037 C6H5F+ 2 96.037 0.32
  97.0449 C6H6F+ 2 97.0448 0.52
  104.0495 C7H6N+ 1 104.0495 0.55
  107.0293 C7H4F+ 2 107.0292 1.01
  109.0449 C7H6F+ 2 109.0448 0.53
  110.0402 C6H5FN+ 1 110.0401 1.02
  112.0556 C6H7FN+ 2 112.0557 -0.67
  113.0396 C6H6FO+ 2 113.0397 -0.84
  115.0544 C9H7+ 2 115.0542 1.25
  123.0241 C7H4FO+ 2 123.0241 0.61
  124.0558 C7H7FN+ 2 124.0557 0.65
  132.0446 C8H6NO+ 1 132.0444 1.66
  134.0399 C8H5FN+ 3 134.0401 -1.2
  136.0557 C8H7FN+ 3 136.0557 -0.13
  137.0635 C8H8FN+ 3 137.0635 -0.44
  152.0507 C8H7FNO+ 1 152.0506 0.46
  152.087 C9H11FN+ 1 152.087 0.2
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  83.0292 2240220.8 25
  95.0492 2625543.2 29
  96.037 2209723 25
  97.0449 32848444 374
  104.0495 2680876.5 30
  107.0293 979115.9 11
  109.0449 29137356 332
  110.0402 1984972.8 22
  112.0556 1283624.8 14
  113.0396 1381409.5 15
  115.0544 1265399.1 14
  123.0241 9064862 103
  124.0558 87591496 999
  132.0446 925521.4 10
  134.0399 1107877.2 12
  136.0557 1062596.6 12
  137.0635 1137662.2 12
  152.0507 10592071 120
  152.087 5585724 63
//