ACCESSION: MSBNK-Eawag-EQ01122603
RECORD_TITLE: Demeton-S-Methyl Sulfone; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-01b9-0900000000-a27cf3470387bf5df33c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.0104 C2H5S+ 1 61.0106 -3.94
  77.0056 C2H5OS+ 1 77.0056 -0.02
  93.0002 C2H5O2S+ 1 93.0005 -2.69
  108.9778 C2H5OS2+ 1 108.9776 1.51
  109.0048 C2H6O3P+ 1 109.0049 -0.65
  110.9659 CH4O2PS+ 1 110.9664 -4.74
  121.0318 C4H9O2S+ 1 121.0318 -0.21
  124.982 C2H6O2PS+ 1 124.9821 -0.18
  127.0154 C2H8O4P+ 1 127.0155 -0.43
  128.9765 CH6O3PS+ 1 128.977 -3.44
  137.0093 C4H9OS2+ 1 137.0089 2.72
  142.9926 C2H8O3PS+ 1 142.9926 -0.43
  152.9768 C3H6O3PS+ 1 152.977 -1.06
  154.9925 C3H8O3PS+ 1 154.9926 -1.11
  169.0082 C4H10O3PS+ 1 169.0083 -0.42
  170.9871 C3H8O4PS+ 1 170.9875 -2.75
  184.949 C3H6O3PS2+ 1 184.949 -0.36
  230.9912 C5H12O4PS2+ 1 230.9909 1.33
  263.0179 C6H16O5PS2+ 1 263.0171 2.9
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  61.0104 751587.7 7
  77.0056 1232239.8 12
  93.0002 4224549.5 41
  108.9778 2092900.4 20
  109.0048 19755926 195
  110.9659 2486551.2 24
  121.0318 32430680 321
  124.982 40938460 405
  127.0154 39294488 389
  128.9765 1139171.4 11
  137.0093 2576575 25
  142.9926 18655972 184
  152.9768 2705988 26
  154.9925 1764081.1 17
  169.0082 100854816 999
  170.9871 1073473.1 10
  184.949 2120937.5 21
  230.9912 4149933.2 41
  263.0179 2136874 21
//