ACCESSION: MSBNK-Eawag-EQ01122602
RECORD_TITLE: Demeton-S-Methyl Sulfone; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11226

CH$NAME: Demeton-S-Methyl Sulfone
CH$NAME: Demeton-S-methylsulphon
CH$NAME: 1-dimethoxyphosphorylsulfanyl-2-ethylsulfonylethane
CH$COMPOUND_CLASS: N/A; Environmental Standard
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: CHEBI 82118
CH$LINK: KEGG C18979
CH$LINK: PUBCHEM CID:28213
CH$LINK: INCHIKEY PZIRJMYRYORVIT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 26248

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-289
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.945 min

MS$FOCUSED_ION: BASE_PEAK 263.0169
MS$FOCUSED_ION: PRECURSOR_M/Z 263.0171
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1

PK$SPLASH: splash10-02t9-0930000000-81023b288de656cd61c5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  93.0004 C2H5O2S+ 1 93.0005 -0.72
  121.0317 C4H9O2S+ 1 121.0318 -0.4
  124.9819 C2H6O2PS+ 1 124.9821 -0.91
  127.0153 C2H8O4P+ 1 127.0155 -1.27
  137.0089 C4H9OS2+ 1 137.0089 -0.28
  142.9927 C2H8O3PS+ 1 142.9926 0.21
  152.9769 C3H6O3PS+ 1 152.977 -0.76
  154.9926 C3H8O3PS+ 1 154.9926 -0.03
  169.0082 C4H10O3PS+ 1 169.0083 -0.33
  170.9873 C3H8O4PS+ 1 170.9875 -1.23
  184.9493 C3H6O3PS2+ 1 184.949 1.54
  230.991 C5H12O4PS2+ 1 230.9909 0.34
  263.0172 C6H16O5PS2+ 1 263.0171 0.35
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  93.0004 1081899.6 8
  121.0317 56606984 422
  124.9819 6576690 49
  127.0153 8377866.5 62
  137.0089 3096618.5 23
  142.9927 15904130 118
  152.9769 1518930.6 11
  154.9926 1733535 12
  169.0082 133955712 999
  170.9873 2175617 16
  184.9493 1013312 7
  230.991 26369466 196
  263.0172 73217328 546
//