ACCESSION: MSBNK-BAFG-CSL23111016694
RECORD_TITLE: Flufenacet; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-004j-9200000000-280db520878608c78542
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  39.0229 6.9 23
  41.0384 6.7 22
  49.007 3.6 12
  50.0151 18.1 60
  51.023 72.9 243
  57.0135 42.9 143
  59.0285 7.1 23
  62.0147 4 13
  63.0228 13.5 45
  65.0386 3 10
  69.0133 3.1 10
  70.0209 6.5 21
  74.015 41.2 137
  75.0231 140.4 468
  76.0184 6.6 22
  77.0388 299.5 999
  78.0339 15.4 51
  81.0134 8.8 29
  83.0293 141.3 471
  84.0367 4.6 15
  85.0319 4.5 15
  89.0382 9.5 31
  95.0294 211.4 705
  96.0365 89.7 299
  97.0447 109.5 365
  98.0399 4.2 14
  104.0493 20.2 67
  105.0444 5.7 19
  107.0291 53.3 177
  108.0245 3.3 11
  108.037 6.9 23
  109.0447 89.7 299
  110.0392 4.1 13
  111.0474 4.9 16
  115.0537 4.3 14
  122.0402 22.7 75
  123.0345 60.5 201
  124.0558 63.9 213
  133.0459 4.4 14
  134.0406 5.2 17
  135.0479 8.3 27
  136.0556 14.7 49
//