MassBank Record: MSBNK-BAFG-CSL23111017737
ACCESSION: MSBNK-BAFG-CSL23111017737
RECORD_TITLE: Demeton-S-methylsulphon; 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$NAME: Demeton-S-methylsulphon
CH$COMPOUND_CLASS: Insecticide; Metabolite; Pesticide
CH$FORMULA: C6H15O5PS2
CH$EXACT_MASS: 262.0099
CH$SMILES: CCS(=O)(=O)CCSP(=O)(OC)OC
CH$IUPAC: InChI=1S/C6H15O5PS2/c1-4-14(8,9)6-5-13-12(7,10-2)11-3/h4-6H2,1-3H3
CH$LINK: CAS
17040-19-6
CH$LINK: INCHIKEY
PZIRJMYRYORVIT-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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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 5.996 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 263.0171
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: splash10-02t9-0930000000-bafd6346e2536693325e
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
92.9989 3.4 16
109.0032 11.7 56
121.0306 49.5 240
124.9805 16.3 79
127.0143 4.7 22
137.0072 3.2 15
142.9913 13.4 64
152.9751 2.7 13
154.991 2.1 10
169.0075 206 999
230.9894 32.3 156
263.0164 103.9 503
//