ACCESSION: MSBNK-Eawag-EQ01129303
RECORD_TITLE: Phorate Sulfone; LC-ESI-QFT; MS2; CE: 45%; 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 11293

CH$NAME: Phorate Sulfone
CH$NAME: diethoxy-(ethylsulfonylmethylsulfanyl)-sulfanylidene-lambda5-phosphane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₁₇O₄PS₃
CH$EXACT_MASS: 292.0027
CH$SMILES: CCOP(=S)(OCC)SCS(=O)(=O)CC
CH$IUPAC: InChI=1S/C7H17O4PS3/c1-4-10-12(13,11-5-2)14-7-15(8,9)6-3/h4-7H2,1-3H3
CH$LINK: CAS 2588-04-7
CH$LINK: PUBCHEM CID:17425
CH$LINK: INCHIKEY YVPSNUIHHFTTRL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 16482

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-320
AC$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 6.950 min

MS$FOCUSED_ION: BASE_PEAK 194.1175
MS$FOCUSED_ION: PRECURSOR_M/Z 293.0099
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$SPLASH: splash10-03dm-3900000000-4cd76125ab9956c3efff
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  92.9826 C2H5S2+ 1 92.9827 -0.86
  96.9507 H2O2PS+ 1 96.9508 -0.33
  98.9841 H4O4P+ 1 98.9842 -0.42
  110.9663 CH4O2PS+ 1 110.9664 -1
  114.9613 H4O3PS+ 1 114.9613 -0.23
  124.982 C2H6O2PS+ 1 124.9821 -0.15
  128.9769 CH6O3PS+ 1 128.977 -0.82
  142.9385 CH4O2PS2+ 1 142.9385 0.06
  142.9926 C2H8O3PS+ 1 142.9926 0.13
  153.0141 C4H10O2PS+ 1 153.0134 4.68
  170.9697 C3H8O2PS2+ 1 170.9698 -0.75
  171.0238 C4H12O3PS+ 1 171.0239 -0.7
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  92.9826 133816 3
  96.9507 21682136 640
  98.9841 386556 11
  110.9663 655813.5 19
  114.9613 33830400 999
  124.982 6504763.5 192
  128.9769 610909.9 18
  142.9385 8243668.5 243
  142.9926 10228566 302
  153.0141 1008704.7 29
  170.9697 1448462.9 42
  171.0238 2834074.5 83
//