ACCESSION: MSBNK-Eawag-EQ01135607
RECORD_TITLE: Disulfoton; 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 11356

CH$NAME: Disulfoton
CH$NAME: diethoxy-(2-ethylsulfanylethylsulfanyl)-sulfanylidene-lambda5-phosphane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₁₉O₂PS₃
CH$EXACT_MASS: 274.0285
CH$SMILES: CCOP(=S)(OCC)SCCSCC
CH$IUPAC: InChI=1S/C8H19O2PS3/c1-4-9-11(12,10-5-2)14-8-7-13-6-3/h4-8H2,1-3H3
CH$LINK: CAS 298-04-4
CH$LINK: CHEBI 38661
CH$LINK: KEGG C18400
CH$LINK: PUBCHEM CID:3118
CH$LINK: INCHIKEY DOFZAZXDOSGAJZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3006

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-302
AC$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 11.896 min

MS$FOCUSED_ION: BASE_PEAK 245.0034
MS$FOCUSED_ION: PRECURSOR_M/Z 275.0358
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$SPLASH: splash10-03di-9000000000-21bc17c74f72e905abd0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.0107 C2H5S+ 1 61.0106 0.48
  89.0421 C4H9S+ 1 89.0419 2.04
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  61.0107 272869.7 999
  89.0421 30999.8 113
//