ACCESSION: MSBNK-BAFG-CSL2311108445
RECORD_TITLE: Sethoxydim; 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$NAME: Sethoxydim
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 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$SPLASH: splash10-08gi-1900000000-bff495642dd341e9a2a9
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  67.0565 0.6 214
  79.0571 0.6 214
  82.0682 0.6 214
  91.0543 0.7 249
  105.068 1.2 428
  107.0485 1.8 642
  110.0598 1.4 499
  112.0758 1.1 392
  115.0531 0.8 285
  122.0939 0.6 214
  133.0653 0.8 285
  136.0744 0.6 214
  150.0898 0.8 285
  161.0585 1.1 392
  163.0743 1.2 428
  178.0854 2 713
  180.1004 2.8 999
//