ACCESSION: MSBNK-Eawag-EQ01122605
RECORD_TITLE: Demeton-S-Methyl Sulfone; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-004i-1900000000-3c9621f710ecfa869e3e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.9951 C2H3S+ 1 58.995 1.01
  64.9692 HO2S+ 1 64.9692 0.25
  74.9899 C2H3OS+ 1 74.9899 -0.2
  77.0058 C2H5OS+ 1 77.0056 2.75
  78.9943 CH4O2P+ 1 78.9943 -0.24
  80.9463 HOS2+ 1 80.9463 -0.71
  93.0004 C2H5O2S+ 1 93.0005 -0.31
  109.0049 C2H6O3P+ 1 109.0049 0.19
  110.9665 CH4O2PS+ 1 110.9664 0.69
  121.0318 C4H9O2S+ 1 121.0318 0.48
  124.9821 C2H6O2PS+ 1 124.9821 0.06
  127.0155 C2H8O4P+ 1 127.0155 -0.01
  128.9771 CH6O3PS+ 1 128.977 0.58
  141.031 C3H10O4P+ 1 141.0311 -0.73
  142.9927 C2H8O3PS+ 1 142.9926 0.21
  169.008 C4H10O3PS+ 1 169.0083 -1.87
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  58.9951 2688001.8 28
  64.9692 1359626 14
  74.9899 1744724 18
  77.0058 1089332.1 11
  78.9943 18517916 198
  80.9463 989962.3 10
  93.0004 6812581.5 73
  109.0049 47717420 512
  110.9665 7395624 79
  121.0318 1633348.6 17
  124.9821 35009356 375
  127.0155 93021768 999
  128.9771 2731772.8 29
  141.031 1394154.9 14
  142.9927 9975491 107
  169.008 3693872.5 39
//