ACCESSION: MSBNK-BAFG-CSL23111016615
RECORD_TITLE: Flufenacet ESA; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-002b-9300000000-8771e8251c805bf5c054
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  31.0175 1 17
  39.0225 1.3 23
  41.0384 1 17
  43.0542 0.6 10
  51.0229 1.5 26
  57.0133 1.6 28
  59.0121 2.5 44
  59.029 0.6 10
  63.0222 0.7 12
  64.9688 0.6 10
  65.0383 9.2 164
  69.0134 0.7 12
  70.0198 0.6 10
  74.0148 6.1 108
  75.0229 30.9 551
  77.038 9.1 162
  80.9637 1.1 19
  83.0287 10.8 192
  84.037 1.9 33
  85.0442 1.2 21
  89.0381 0.9 16
  92.0491 12.7 226
  95.029 56 999
  96.0366 7.8 139
  97.0444 6.6 117
  104.0494 0.9 16
  107.0287 1.9 33
  108.0373 1.5 26
  109.0447 11.6 206
  110.0399 1.3 23
  111.0475 7.8 139
  112.0555 13.2 235
  113.04 0.6 10
  122.0426 0.6 10
  123.0346 19.1 340
  124.0555 6.3 112
  134.0395 1.3 23
  135.0477 7.2 128
  152.0495 0.8 14
//