MassBank Record: MSBNK-BAFG-CSL2311108438
ACCESSION: MSBNK-BAFG-CSL2311108438
RECORD_TITLE: Sethoxydim; LC-ESI-QTOF; MS2; 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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: splash10-00c0-0593000000-793403fb9ec6696db1dc
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
110.0585 0.5 32
112.0758 0.7 44
134.0562 0.6 38
150.0874 0.5 32
161.0593 0.5 32
176.103 1.1 70
178.0843 11.9 762
178.1182 1 64
180.0994 4.5 288
192.1373 1.2 76
203.1063 1.3 83
220.1316 9.5 608
222.1466 2.8 179
223.151 1.3 83
254.1164 3.5 224
282.1502 15.6 999
284.1619 0.6 38
328.1913 12.2 781
328.2197 0.7 44
//
system version 2.2.8-SNAPSHOT