ACCESSION: MSBNK-BAFG-CSL23111016686
RECORD_TITLE: Flufenacet; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-004j-9100000000-de76318188cd8c231f95
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  39.0228 8.8 34
  41.0383 6 23
  49.007 6 23
  50.0151 24.9 97
  51.0231 93.8 367
  57.0135 50.9 199
  59.0287 7.1 27
  61.0069 2.6 10
  62.0152 4.2 16
  63.0228 17.4 68
  69.0133 5.3 20
  70.021 9.3 36
  71.0291 2.9 11
  73.0075 3.3 12
  74.0151 58.6 229
  75.0231 180.5 707
  76.0176 7.6 29
  77.0389 254.9 999
  78.0339 13.8 54
  81.0133 10.6 41
  83.0294 127.5 499
  84.0369 3.9 15
  85.0325 3.6 14
  89.0377 9.7 38
  95.0295 175.2 686
  96.0367 80.9 317
  97.0447 60.7 237
  98.0394 3.9 15
  104.0494 14.5 56
  105.0445 5.3 20
  107.0291 42.6 166
  108.0238 3.7 14
  108.0367 5.7 22
  109.0448 55.4 217
  111.048 4.4 17
  122.0399 19.1 74
  123.0353 43.9 172
  124.0553 27.7 108
  134.0393 2.7 10
  135.0475 5.1 19
  136.0555 9.1 35
//