ACCESSION: MSBNK-Eawag-EQ01123804
RECORD_TITLE: Disulfoton-sulfoxide; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-054k-4900000000-f74b6efb441188ac156a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.9952 C2H3S+ 1 58.995 3.28
  61.0106 C2H5S+ 1 61.0106 -0.26
  64.9789 H2O2P+ 1 64.9787 3.39
  92.9827 C2H5S2+ 1 92.9827 0.15
  96.9507 H2O2PS+ 1 96.9508 -0.62
  105.0369 C4H9OS+ 1 105.0369 0.64
  110.9665 CH4O2PS+ 1 110.9664 0.62
  114.9613 H4O3PS+ 1 114.9613 -0.31
  124.982 C2H6O2PS+ 1 124.9821 -0.18
  128.9228 H2O2PS2+ 1 128.9228 -0.44
  138.9433 C2H4OPS2+ 1 138.9436 -1.86
  153.0134 C4H10O2PS+ 1 153.0134 0.18
  156.9541 C2H6O2PS2+ 1 156.9541 -0.46
  184.9859 C4H10O2PS2+ 1 184.9854 2.57
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  58.9952 513273.4 6
  61.0106 8685266 109
  64.9789 2032565.6 25
  92.9827 1106858.8 13
  96.9507 79217656 999
  105.0369 743174.9 9
  110.9665 2732087 34
  114.9613 30727430 387
  124.982 12221342 154
  128.9228 58185520 733
  138.9433 5085498 64
  153.0134 1071600.9 13
  156.9541 54950044 692
  184.9859 4096527.2 51
//