ACCESSION: MSBNK-BAFG-CSL23111016695
RECORD_TITLE: Flufenacet; LC-ESI-QTOF; MS2; 140 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Flufenacet
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C₁₄H₁₃F₄N₃O₂S
CH$EXACT_MASS: 363.0665
CH$SMILES: CC(C)N(C1=CC=C(C=C1)F)C(=O)COC2=NN=C(S2)C(F)(F)F
CH$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: INCHIKEY IANUJLZYFUDJIH-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.345 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 364.0738
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0fi0-9000000000-4ad047bf901055217f70
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  30.9975 2.2 12
  37.0069 2.8 16
  38.0147 2.1 12
  39.0228 10.1 58
  41.0388 3.8 22
  49.0071 9.2 53
  50.0151 47.2 275
  51.0231 110.7 646
  52.018 2.2 12
  57.0135 66.1 385
  59.0287 3.6 21
  61.0071 5.6 32
  62.0147 8.6 50
  63.023 17.1 99
  69.0133 10.4 60
  70.0212 12.6 73
  71.029 2.1 12
  73.0071 9.7 56
  74.0153 143.5 837
  75.0231 171.1 999
  76.0181 6.3 36
  77.0387 66.4 387
  78.034 4.7 27
  81.0131 11.8 68
  83.029 38.5 224
  84.0375 2.2 12
  89.0384 3.3 19
  95.0294 48.9 285
  96.0369 24.1 140
  97.0445 5.3 30
  104.0488 1.9 11
  107.0287 16.8 98
  108.0365 2.1 12
  109.0446 11.3 65
  122.0401 5.4 31
  123.035 10.5 61
  124.0548 2.1 12
//