ACCESSION: MSBNK-BAFG-CSL2311108439
RECORD_TITLE: Sethoxydim; LC-ESI-QTOF; MS2; 30 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$NAME: Sethoxydim
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C₁₇H₂₉NO₃S
CH$EXACT_MASS: 327.1868
CH$SMILES: CCCC(=C1C(=O)CC(CC1=O)CC(C)SCC)NOCC
CH$IUPAC: InChI=1S/C17H29NO3S/c1-5-8-14(18-21-6-2)17-15(19)10-13(11-16(17)20)9-12(4)22-7-3/h12-13,18H,5-11H2,1-4H3
CH$LINK: CAS 74051-80-2
CH$LINK: INCHIKEY JEFHGYSGNIFAEY-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 16.132 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 328.1941
MS$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$SPLASH: splash10-0059-0910000000-2414ca6f1eefe24ff162
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  89.0433 0.5 33
  95.0509 0.8 53
  105.069 0.6 39
  109.0642 0.5 33
  110.0606 1.5 99
  112.0754 1.3 86
  117.0684 0.6 39
  122.093 0.4 26
  133.0661 0.4 26
  134.0601 1 66
  150.0902 2.1 139
  160.0759 0.4 26
  161.0597 0.9 59
  163.0788 0.4 26
  176.1072 0.9 59
  178.0862 15 999
  178.1276 0.4 26
  180.1019 7.5 499
  180.138 0.4 26
  192.1378 1.7 113
  203.1055 0.6 39
  220.1336 2.3 153
  222.1483 0.6 39
  223.1611 0.5 33
  254.1213 2.1 139
  282.1469 0.6 39
//