ACCESSION: MSBNK-Eawag-EQ00352407
RECORD_TITLE: Flutolanil; LC-ESI-QFT; MS2; CE: 120%; 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 3524
CH$NAME: Flutolanil
CH$NAME: N-(3-propan-2-yloxyphenyl)-2-(trifluoromethyl)benzamide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H16F3NO2
CH$EXACT_MASS: 323.1133134
CH$SMILES: CC(C)OC1=CC(NC(=O)C2=C(C=CC=C2)C(F)(F)F)=CC=C1
CH$IUPAC: InChI=1S/C17H16F3NO2/c1-11(2)23-13-7-5-6-12(10-13)21-16(22)14-8-3-4-9-15(14)17(18,19)20/h3-11H,1-2H3,(H,21,22)
CH$LINK: CAS 66332-96-5
CH$LINK: CHEBI 81792
CH$LINK: KEGG C18502
CH$LINK: PUBCHEM CID:47898
CH$LINK: INCHIKEY PTCGDEVVHUXTMP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 43579
AC$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 120 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-350
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 9.605 min
MS$FOCUSED_ION: BASE_PEAK 324.1206
MS$FOCUSED_ION: PRECURSOR_M/Z 324.1206
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 603453975.52
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: splash10-014j-9700000000-1bf60b864c9148caedc2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 0.82
  53.0022 C3HO+ 1 53.0022 -0.1
  65.0386 C5H5+ 1 65.0386 -0.01
  71.0292 C4H4F+ 1 71.0292 0.52
  75.0229 C6H3+ 1 75.0229 -0.48
  95.0103 C3H2F3+ 1 95.0103 -0.05
  95.029 C6H4F+ 1 95.0292 -1.17
  102.0339 C7H4N+ 1 102.0338 0.31
  113.0396 C6H6FO+ 1 113.0397 -0.77
  120.0444 C7H6NO+ 1 120.0444 0.29
  125.0198 C7H3F2+ 1 125.0197 0.22
  140.0495 C10H6N+ 1 140.0495 0.11
  145.026 C7H4F3+ 1 145.026 0.02
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  51.023 2051682 32
  53.0022 2395406 38
  65.0386 62292464 999
  71.0292 1030633.4 16
  75.0229 7374970 118
  95.0103 678008.3 10
  95.029 1958518.6 31
  102.0339 1976639.2 31
  113.0396 7876460 126
  120.0444 1398399.5 22
  125.0198 6206756 99
  140.0495 1584132.2 25
  145.026 46016548 737
//
