ACCESSION: MSBNK-BAFG-CSL23111016685
RECORD_TITLE: Flufenacet; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0092-9700000000-9e1da909d42fc96c03f3
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  39.0226 3.9 12
  41.0386 7 22
  50.0147 7.7 24
  51.0228 30.2 96
  57.0133 15.3 48
  59.0289 4.8 15
  63.0228 5.4 17
  74.015 14.1 44
  75.0229 57.3 182
  76.0177 4.2 13
  77.0389 256.2 815
  78.0339 12.1 38
  81.0133 3.6 11
  83.0293 112.1 356
  84.0365 3.3 10
  89.0383 8.2 26
  95.0295 176.8 562
  96.0365 87.3 277
  97.0451 273.1 868
  98.0396 5.1 16
  104.0494 38.4 122
  105.0446 6.5 20
  107.0289 43.7 139
  108.0367 4.9 15
  109.0449 192.9 613
  110.0399 12.3 39
  110.0524 3.7 11
  111.0478 6.9 21
  112.0551 4.7 14
  115.0544 8 25
  122.04 19.4 61
  123.0299 98 311
  124.0561 314 999
  133.0446 6.1 19
  134.0401 18.8 59
  135.0479 12.3 39
  136.0557 29.8 94
  137.0634 6.7 21
  151.0423 7.5 23
  152.051 5.3 16
  152.0872 6.1 19
//