ACCESSION: MSBNK-Eawag-EQ01123807
RECORD_TITLE: Disulfoton-sulfoxide; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-03dj-9200000000-51293fc61acb9dfe42c0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.9949 C2H3S+ 1 58.995 -1.51
  61.0106 C2H5S+ 1 61.0106 -0.26
  64.9787 H2O2P+ 1 64.9787 -0.49
  78.9401 OPS+ 1 78.9402 -1.04
  94.9176 PS2+ 1 94.9174 2.5
  96.9507 H2O2PS+ 1 96.9508 -0.38
  110.9662 CH4O2PS+ 1 110.9664 -1.58
  114.9613 H4O3PS+ 1 114.9613 -0.18
  128.9229 H2O2PS2+ 1 128.9228 0.27
  138.9435 C2H4OPS2+ 1 138.9436 -0.54
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  58.9949 2420645.8 46
  61.0106 16999754 328
  64.9787 33170740 640
  78.9401 10994983 212
  94.9176 1215691.8 23
  96.9507 51726624 999
  110.9662 1546593.4 29
  114.9613 17212300 332
  128.9229 7180331 138
  138.9435 1761423.6 34
//