ACCESSION: MSBNK-BAFG-CSL23111017351
RECORD_TITLE: Ethofumesate; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-00ec-2900000000-479136917383e3d9f7c8
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  43.0171 0.5 131
  43.0547 0.3 78
  53.0387 0.1 26
  55.017 0.1 26
  65.0383 0.1 26
  77.039 0.6 157
  79.0518 0.2 52
  81.0318 0.1 26
  91.0531 1 262
  93.069 0.9 236
  103.0544 0.7 184
  105.0688 1.8 473
  106.0775 0.1 26
  107.0484 0.4 105
  109.0263 0.4 105
  109.0637 0.2 52
  115.0534 1.3 341
  116.0625 0.1 26
  117.0695 0.3 78
  121.0639 3.8 999
  123.0423 0.1 26
  133.0655 1.4 368
  134.0708 0.7 184
  135.081 0.2 52
  137.06 1.1 289
  143.0496 0.1 26
  145.063 0.5 131
  147.0427 0.2 52
  149.0951 0.1 26
  161.0586 1.8 473
  162.0665 0.7 184
  163.0743 0.3 78
//