ACCESSION: MSBNK-Eawag-EQ01123803
RECORD_TITLE: Disulfoton-sulfoxide; 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 11238

CH$NAME: Disulfoton-sulfoxide
CH$NAME: Oxydisulfoton
CH$NAME: diethoxy-(2-ethylsulfinylethylsulfanyl)-sulfanylidene-lambda5-phosphane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₁₉O₃PS₃
CH$EXACT_MASS: 290.0234
CH$SMILES: CCOP(=S)(OCC)SCCS(=O)CC
CH$IUPAC: InChI=1S/C8H19O3PS3/c1-4-10-12(13,11-5-2)14-7-8-15(9)6-3/h4-8H2,1-3H3
CH$LINK: CAS 2497-07-6
CH$LINK: CHEBI 82143
CH$LINK: KEGG C19009
CH$LINK: PUBCHEM CID:17242
CH$LINK: INCHIKEY UPUGLJYNCXXUQV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 16321

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-318
AC$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 6.653 min

MS$FOCUSED_ION: BASE_PEAK 282.279
MS$FOCUSED_ION: PRECURSOR_M/Z 291.0307
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$SPLASH: splash10-0a4i-1900000000-78cfbad89ba424e9c3a2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.0106 C2H5S+ 1 61.0106 -1.01
  96.9507 H2O2PS+ 1 96.9508 -0.46
  105.0367 C4H9OS+ 1 105.0369 -1.18
  110.9663 CH4O2PS+ 1 110.9664 -1.03
  114.9613 H4O3PS+ 1 114.9613 -0.51
  124.982 C2H6O2PS+ 1 124.9821 -0.79
  128.9228 H2O2PS2+ 1 128.9228 -0.2
  128.9768 CH6O3PS+ 1 128.977 -1.43
  142.993 C2H8O3PS+ 1 142.9926 2.34
  153.0131 C4H10O2PS+ 1 153.0134 -1.51
  156.954 C2H6O2PS2+ 1 156.9541 -0.55
  171.0233 C4H12O3PS+ 1 171.0239 -3.43
  184.9854 C4H10O2PS2+ 1 184.9854 -0.24
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  61.0106 1189275.6 15
  96.9507 30761934 406
  105.0367 1129030.6 14
  110.9663 733166.9 9
  114.9613 21480570 283
  124.982 28992358 383
  128.9228 28172674 372
  128.9768 1719230.9 22
  142.993 894475.7 11
  153.0131 12643717 167
  156.954 75587616 999
  171.0233 1461152.9 19
  184.9854 28612840 378
//