ACCESSION: MSBNK-Eawag-EQ01123802
RECORD_TITLE: Disulfoton-sulfoxide; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-001i-0900000000-f554de5115836f12b4d0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  96.9506 H2O2PS+ 1 96.9508 -1.96
  105.0369 C4H9OS+ 1 105.0369 -0.09
  114.9612 H4O3PS+ 1 114.9613 -0.84
  124.9819 C2H6O2PS+ 1 124.9821 -1.16
  128.9227 H2O2PS2+ 1 128.9228 -0.67
  153.0133 C4H10O2PS+ 1 153.0134 -0.41
  156.954 C2H6O2PS2+ 1 156.9541 -0.85
  171.0241 C4H12O3PS+ 1 171.0239 0.95
  184.9854 C4H10O2PS2+ 1 184.9854 -0.4
  213.0167 C6H14O2PS2+ 1 213.0167 -0.34
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  96.9506 4539178.5 48
  105.0369 1072059.9 11
  114.9612 6170701 65
  124.9819 11881405 126
  128.9227 2079444 22
  153.0133 33379932 355
  156.954 28586492 304
  171.0241 3841204.2 40
  184.9854 93702864 999
  213.0167 16036510 170
//