ACCESSION: MSBNK-BAFG-CSL23111016617
RECORD_TITLE: Flufenacet ESA; 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$NAME: Flufenacet ESA
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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 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$SPLASH: splash10-00ba-9200000000-0e677fae66a7ac236352
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  31.0178 1 18
  39.0226 2 36
  41.0382 1.4 25
  43.0539 0.6 10
  50.0149 1 18
  51.0226 2.4 43
  57.0131 2.7 49
  59.0122 1.6 29
  59.0284 0.9 16
  63.0228 1.5 27
  64.0305 0.8 14
  64.9684 0.7 12
  65.0381 7.7 140
  69.0134 1.1 20
  73.0068 0.7 12
  74.0148 13.1 238
  75.0228 46.5 846
  77.0379 9.3 169
  80.9639 1.2 21
  81.0125 0.6 10
  83.0289 12.2 222
  84.0363 2.7 49
  85.0438 1.3 23
  89.038 0.7 12
  92.049 7 127
  95.0289 54.9 999
  96.0366 7 127
  97.0441 3.8 69
  104.0485 1.1 20
  107.0281 2.1 38
  108.0359 1.2 21
  109.0443 10.9 198
  110.04 1.1 20
  111.0476 7.3 132
  112.055 4.8 87
  113.0399 0.9 16
  123.0346 16.1 292
  124.0557 3.2 58
  134.0387 0.8 14
  135.047 2.8 50
//