ACCESSION: MSBNK-BAFG-CSL2311108437
RECORD_TITLE: Sethoxydim; 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$NAME: Sethoxydim
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 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$SPLASH: splash10-01u0-0910000000-85b3a341d6fc056e540b
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  82.0669 0.8 133
  91.0597 0.6 99
  95.0476 0.4 66
  105.0694 0.9 149
  107.05 1.1 183
  110.0614 1 166
  112.0745 1 166
  122.0956 0.8 133
  133.0643 0.6 99
  136.0798 0.5 83
  150.0886 1.4 233
  160.0754 0.5 83
  161.0589 1.2 199
  163.0761 1.5 249
  178.0839 6 999
  180.0991 4 666
  203.1024 0.7 116
  220.1335 0.9 149
  222.149 0.6 99
  254.1185 0.7 116
  282.1524 1.1 183
//