ACCESSION: MSBNK-BAFG-CSL23111016610
RECORD_TITLE: Flufenacet ESA; LC-ESI-QTOF; MS2; 50 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$NAME: Flufenacet ESA
CH$COMPOUND_CLASS: Herbicide; Transformation_product
CH$FORMULA: C₁₁H₁₄FNO₄S
CH$EXACT_MASS: 275.0628
CH$SMILES: CC(C)N(C1=CC=C(C=C1)F)C(=O)CS(=O)(=O)O
CH$IUPAC: InChI=1S/C11H14FNO4S/c1-8(2)13(11(14)7-18(15,16)17)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16,17)
CH$LINK: CAS 201668-32-8
CH$LINK: INCHIKEY SZCMHDLOUVZYST-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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 6.781 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 276.07
MS$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$SPLASH: splash10-03di-2900000000-945cebdeeb37625c7078
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  41.0388 2.1 14
  43.0542 1.9 13
  59.0124 15.1 104
  65.0385 5.5 38
  74.0145 1.9 13
  75.0225 4.5 31
  77.0384 3.2 22
  83.0289 2.4 16
  92.0492 29.2 202
  95.029 26.1 180
  96.0365 4.2 29
  97.0444 11.8 81
  104.0487 1.4 9
  108.0364 2.5 17
  109.0444 22.8 157
  110.0399 4.1 28
  111.0473 8.1 56
  112.0559 144.2 999
  122.0395 1.7 11
  123.0349 13.4 92
  124.0556 53.6 371
  134.0398 1.7 11
  135.048 65.9 456
  136.056 2.7 18
  152.0497 3.1 21
//