ACCESSION: MSBNK-Eawag-EQ00352456
RECORD_TITLE: Flutolanil; LC-ESI-QFT; MS2; CE: 90%; 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345
AC$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 9.587 min

MS$FOCUSED_ION: BASE_PEAK 322.106
MS$FOCUSED_ION: PRECURSOR_M/Z 322.106
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 64950553.49
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$SPLASH: splash10-014j-7900000000-f5466db6224db96b2c52
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.9958 CF3- 1 68.9958 0.25
  85.0084 C7H- 1 85.0084 -0.03
  91.0191 C6H3O- 1 91.0189 1.84
  105.0148 C7H2F- 1 105.0146 1.65
  125.0208 C7H3F2- 1 125.0208 -0.63
  134.0248 C7H4NO2- 1 134.0248 0.15
  145.0271 C7H4F3- 1 145.0271 0.13
  189.0173 C8H4F3O2- 1 189.0169 2.17
  192.0455 C13H6NO- 1 192.0455 -0.02
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  68.9958 2997386.8 999
  85.0084 56210.6 18
  91.0191 115579.3 38
  105.0148 300015.5 99
  125.0208 170170.9 56
  134.0248 664512.6 221
  145.0271 2712542 904
  189.0173 154083.3 51
  192.0455 56005.7 18
//