ACCESSION: MSBNK-BAFG-CSL23111017357
RECORD_TITLE: Ethofumesate; 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$NAME: Ethofumesate
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 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$SPLASH: splash10-0pnc-3900000000-61dd2548a2bd0fb808b9
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  43.0175 0.3 157
  43.0537 0.1 52
  55.0174 0.2 105
  77.0377 1.2 630
  79.0538 0.7 368
  81.0687 0.2 105
  91.0534 1.2 630
  93.0696 0.4 210
  103.0535 1.5 788
  105.069 1.9 999
  106.0769 0.3 157
  107.0475 0.4 210
  109.0295 0.2 105
  109.0643 0.1 52
  115.0538 0.6 315
  117.0692 0.2 105
  119.0486 0.3 157
  121.0643 1.3 683
  123.0436 0.2 105
  127.0543 0.1 52
  131.0525 0.2 105
  133.064 0.9 473
  134.0715 0.6 315
  135.0777 0.4 210
  137.06 0.6 315
  145.0648 0.2 105
  147.0462 0.3 157
  161.0578 0.3 157
  162.0665 0.3 157
//