ACCESSION: MSBNK-BAFG-CSL23111016697
RECORD_TITLE: Flufenacet; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-002b-9400000000-57fa6c100431ee58417c
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  39.0232 5.3 18
  41.0387 6.7 23
  49.007 3 10
  50.015 12.4 43
  51.0229 47.6 166
  57.0133 27 94
  59.029 5.7 19
  63.0226 9.1 31
  65.038 3 10
  70.021 3.9 13
  74.015 25.9 90
  75.0231 93.2 325
  76.0182 5.4 18
  77.0388 286.2 999
  78.0336 13.2 46
  81.0131 6 20
  83.0292 125.8 439
  84.036 4.2 14
  85.0328 3.2 11
  89.0381 8 27
  95.0294 191.2 667
  96.0365 92.4 322
  97.0449 177 617
  98.0391 3.6 12
  104.0493 28.4 99
  105.0448 7.3 25
  107.0289 50 174
  108.0358 6.7 23
  109.0447 121.7 424
  110.0402 7.4 25
  111.0485 6 20
  115.0538 6.2 21
  122.0403 22.7 79
  123.0337 75.2 262
  124.056 133.5 465
  133.0447 4.6 16
  134.0399 10.3 35
  135.0485 10.7 37
  136.0557 21.3 74
  137.063 3 10
  151.0429 2.9 10
//