ACCESSION: MSBNK-Eawag-EQ01122606
RECORD_TITLE: Demeton-S-Methyl Sulfone; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-004i-2900000000-bbd76c218cabc85f31dc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.9948 C2H3S+ 1 58.995 -2.61
  61.0107 C2H5S+ 1 61.0106 0.24
  62.0184 C2H6S+ 1 62.0185 -0.86
  64.969 HO2S+ 1 64.9692 -3.04
  78.9943 CH4O2P+ 1 78.9943 -0.24
  80.9461 HOS2+ 1 80.9463 -2.97
  93.0005 C2H5O2S+ 1 93.0005 0.27
  97.0051 CH6O3P+ 1 97.0049 1.53
  109.0049 C2H6O3P+ 1 109.0049 -0.23
  110.9664 CH4O2PS+ 1 110.9664 -0.48
  112.9996 CH6O4P+ 1 112.9998 -2.16
  124.9821 C2H6O2PS+ 1 124.9821 -0.06
  127.0154 C2H8O4P+ 1 127.0155 -0.31
  128.977 CH6O3PS+ 1 128.977 0.23
  141.031 C3H10O4P+ 1 141.0311 -0.94
  142.9926 C2H8O3PS+ 1 142.9926 0.1
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  58.9948 2546354.2 37
  61.0107 1700127.9 25
  62.0184 875771.2 13
  64.969 1186690.8 17
  78.9943 32752304 488
  80.9461 876377.9 13
  93.0005 3180392.5 47
  97.0051 810798.8 12
  109.0049 34209804 510
  110.9664 6841293 102
  112.9996 778272.4 11
  124.9821 16278522 242
  127.0154 66993840 999
  128.977 2546983.5 37
  141.031 1491750 22
  142.9926 4377789 65
//