ACCESSION: MSBNK-Eawag-EQ01129306
RECORD_TITLE: Phorate Sulfone; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-01ot-9500000000-ea677597506ec9ebae81
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  64.9787 H2O2P+ 1 64.9787 0.81
  78.9402 OPS+ 1 78.9402 -0.26
  80.9736 H2O3P+ 1 80.9736 0.5
  96.9508 H2O2PS+ 1 96.9508 0.22
  98.9842 H4O4P+ 1 98.9842 0.2
  110.9664 CH4O2PS+ 1 110.9664 -0.17
  114.9614 H4O3PS+ 1 114.9613 0.37
  128.9769 CH6O3PS+ 1 128.977 -0.82
  142.9389 CH4O2PS2+ 1 142.9385 3.05
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  64.9787 1744695.9 44
  78.9402 1918592.2 48
  80.9736 1003941.4 25
  96.9508 39147476 999
  98.9842 1496308.1 38
  110.9664 1158071.4 29
  114.9614 24137254 615
  128.9769 468247.6 11
  142.9389 1054780.9 26
//