ACCESSION: MSBNK-BAFG-CSL23111017356
RECORD_TITLE: Ethofumesate; LC-ESI-QTOF; MS2; 60 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$NAME: Ethofumesate
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C₁₃H₁₈O₅S
CH$EXACT_MASS: 286.0875
CH$SMILES: CCOC1C(c2cc(ccc2O1)OS(=O)(=O)C)(C)C
CH$IUPAC: InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3
CH$LINK: CAS 26225-79-6
CH$LINK: INCHIKEY IRCMYGHHKLLGHV-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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 12.56 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 287.0948
MS$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$SPLASH: splash10-0fvl-9400000000-866b634ac9ed28588181
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  39.0225 0.1 55
  43.0179 0.4 222
  51.0223 0.3 166
  55.0178 0.1 55
  65.0379 0.6 333
  77.0377 1.8 999
  79.0535 0.8 444
  81.0705 0.1 55
  89.0392 0.1 55
  91.0528 1.8 999
  93.0687 0.2 111
  95.0494 0.1 55
  103.0531 1 555
  105.0698 0.5 277
  106.0738 0.1 55
  106.0821 0.1 55
  107.0485 0.3 166
  115.0543 0.8 444
  116.0601 0.2 111
  123.0432 0.1 55
  133.0648 0.1 55
  134.0695 0.1 55
  135.0782 0.1 55
  143.0504 0.1 55
//