ACCESSION: MSBNK-BAFG-CSL23111016616
RECORD_TITLE: Flufenacet ESA; 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$NAME: Flufenacet ESA
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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 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$SPLASH: splash10-00b9-9000000000-fae291cd73f62d6a0e05
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  37.0072 0.8 20
  38.0146 0.4 10
  39.0225 2.5 65
  41.0383 0.8 20
  49.0072 0.8 20
  50.0146 3.1 80
  51.0228 3.7 96
  52.0161 0.4 10
  57.0131 6.4 166
  59.0295 0.6 15
  61.0059 0.5 13
  62.0153 0.8 20
  63.0223 3.2 83
  63.9606 0.6 15
  64.0296 1.1 28
  64.9681 0.6 15
  65.0381 1.1 28
  68.0054 0.5 13
  69.0128 2.9 75
  70.0205 1.1 28
  73.0068 2.8 72
  74.015 33.9 881
  75.0226 38.4 999
  77.0382 2.1 54
  80.9638 0.6 15
  81.0124 1 26
  83.0286 7.1 184
  84.0362 1.7 44
  95.0286 5.4 140
  96.0364 1.9 49
  97.0436 0.4 10
  107.0284 1 26
  109.0441 2 52
  111.0485 1 26
  123.0344 1.6 41
//