ACCESSION: MSBNK-Eawag-EQ01122604
RECORD_TITLE: Demeton-S-Methyl Sulfone; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-05di-0900000000-8889ed1000b5c2fd2679
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.9951 C2H3S+ 1 58.995 1.14
  74.99 C2H3OS+ 1 74.9899 1.02
  77.0056 C2H5OS+ 1 77.0056 -0.12
  78.9943 CH4O2P+ 1 78.9943 -1.11
  93.0004 C2H5O2S+ 1 93.0005 -0.47
  108.978 C2H5OS2+ 1 108.9776 3.4
  109.0049 C2H6O3P+ 1 109.0049 -0.09
  110.9664 CH4O2PS+ 1 110.9664 0.27
  121.0319 C4H9O2S+ 1 121.0318 1.18
  124.9821 C2H6O2PS+ 1 124.9821 0.19
  127.0155 C2H8O4P+ 1 127.0155 -0.13
  128.9768 CH6O3PS+ 1 128.977 -1.55
  136.9821 C3H6O2PS+ 1 136.9821 0.49
  142.9927 C2H8O3PS+ 1 142.9926 0.32
  152.9768 C3H6O3PS+ 1 152.977 -1.46
  154.993 C3H8O3PS+ 1 154.9926 2.33
  169.0083 C4H10O3PS+ 1 169.0083 0.03
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  58.9951 1243064.6 17
  74.99 919058.8 12
  77.0056 1524359 20
  78.9943 4294607 58
  93.0004 6145497 84
  108.978 3165030 43
  109.0049 37175428 509
  110.9664 3863536 52
  121.0319 8209221 112
  124.9821 48454368 663
  127.0155 72946616 999
  128.9768 2456783.2 33
  136.9821 1267571 17
  142.9927 14614387 200
  152.9768 1199882.1 16
  154.993 675750.8 9
  169.0083 22301518 305
//