ACCESSION: MSBNK-Eawag-EQ01129304
RECORD_TITLE: Phorate Sulfone; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-03dj-5900000000-ed927f3838e17c359f5e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0057 C2H5OS+ 1 77.0056 1.71
  95.016 C2H7O2S+ 1 95.0161 -1.62
  96.9507 H2O2PS+ 1 96.9508 -0.25
  98.984 H4O4P+ 1 98.9842 -1.57
  110.9665 CH4O2PS+ 1 110.9664 1.14
  114.9613 H4O3PS+ 1 114.9613 -0.1
  124.9823 C2H6O2PS+ 1 124.9821 2.05
  126.9439 CH4OPS2+ 1 126.9436 2.29
  128.9767 CH6O3PS+ 1 128.977 -2
  142.9384 CH4O2PS2+ 1 142.9385 -0.36
  142.9927 C2H8O3PS+ 1 142.9926 0.24
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  77.0057 138536.7 3
  95.016 248510.9 6
  96.9507 30475768 808
  98.984 422664.1 11
  110.9665 782452.4 20
  114.9613 37666364 999
  124.9823 1728944.4 45
  126.9439 238740.9 6
  128.9767 326107.7 8
  142.9384 6594157 174
  142.9927 1663106.6 44
//