ACCESSION: MSBNK-Eawag-EQ01129302
RECORD_TITLE: Phorate Sulfone; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-00dl-0900000000-41966ef4133e0df3a506
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  92.9827 C2H5S2+ 1 92.9827 0.12
  96.9507 H2O2PS+ 1 96.9508 -0.57
  98.9842 H4O4P+ 1 98.9842 0.12
  110.9661 CH4O2PS+ 1 110.9664 -2.65
  114.9613 H4O3PS+ 1 114.9613 -0.36
  124.982 C2H6O2PS+ 1 124.9821 -0.46
  128.9769 CH6O3PS+ 1 128.977 -0.23
  142.9386 CH4O2PS2+ 1 142.9385 0.49
  142.9926 C2H8O3PS+ 1 142.9926 -0.08
  153.0133 C4H10O2PS+ 1 153.0134 -0.4
  170.9699 C3H8O2PS2+ 1 170.9698 0.94
  171.0238 C4H12O3PS+ 1 171.0239 -0.61
  199.001 C5H12O2PS2+ 1 199.0011 -0.21
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  92.9827 137175.2 5
  96.9507 7730430 335
  98.9842 270917.1 11
  110.9661 220019.8 9
  114.9613 13744419 595
  124.982 10048279 435
  128.9769 594708.5 25
  142.9386 4342174 188
  142.9926 16892186 732
  153.0133 6449835 279
  170.9699 4669706 202
  171.0238 23050144 999
  199.001 1175907.6 50
//