ACCESSION: MSBNK-Eawag-EQ01123806
RECORD_TITLE: Disulfoton-sulfoxide; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-01ot-9500000000-acd93e7969eca87153d7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.9951 C2H3S+ 1 58.995 1.53
  61.0106 C2H5S+ 1 61.0106 -0.38
  64.9787 H2O2P+ 1 64.9787 -0.49
  78.9399 OPS+ 1 78.9402 -3.26
  92.9825 C2H5S2+ 1 92.9827 -1.9
  96.9507 H2O2PS+ 1 96.9508 -0.38
  110.9665 CH4O2PS+ 1 110.9664 0.48
  114.9613 H4O3PS+ 1 114.9613 -0.18
  128.9228 H2O2PS2+ 1 128.9228 -0.08
  138.9433 C2H4OPS2+ 1 138.9436 -1.75
  156.9537 C2H6O2PS2+ 1 156.9541 -2.69
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  58.9951 978707.2 11
  61.0106 22884452 275
  64.9787 16293575 196
  78.9399 2692342.8 32
  92.9825 942747.4 11
  96.9507 82917440 999
  110.9665 1926896.8 23
  114.9613 27542450 331
  128.9228 35619312 429
  138.9433 5363099 64
  156.9537 5386977.5 64
//