ACCESSION: MSBNK-Eawag-EQ01129405
RECORD_TITLE: Phorate Sulfoxide; LC-ESI-QFT; MS2; CE: 75%; 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 11294

CH$NAME: Phorate Sulfoxide
CH$NAME: diethoxy-(ethylsulfinylmethylsulfanyl)-sulfanylidene-lambda5-phosphane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₁₇O₃PS₃
CH$EXACT_MASS: 276.0077
CH$SMILES: CCOP(=S)(OCC)SCS(=O)CC
CH$IUPAC: InChI=1S/C7H17O3PS3/c1-4-9-11(12,10-5-2)13-7-14(8)6-3/h4-7H2,1-3H3
CH$LINK: CAS 2588-03-6
CH$LINK: PUBCHEM CID:17424
CH$LINK: INCHIKEY XRQHTUDGPWMPKX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 16481

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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-304
AC$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 6.677 min

MS$FOCUSED_ION: BASE_PEAK 277.0147
MS$FOCUSED_ION: PRECURSOR_M/Z 277.015
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$SPLASH: splash10-0002-9600000000-90bdf9a9696dc04c31df
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.9402 OPS+ 1 78.9402 -0.06
  96.9507 H2O2PS+ 1 96.9508 -0.41
  110.9664 CH4O2PS+ 1 110.9664 -0.51
  114.9613 H4O3PS+ 1 114.9613 -0.36
  124.9822 C2H6O2PS+ 1 124.9821 1.44
  128.9767 CH6O3PS+ 1 128.977 -2.24
  142.9384 CH4O2PS2+ 1 142.9385 -0.58
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  78.9402 675867.8 8
  96.9507 81315712 999
  110.9664 2638740.8 32
  114.9613 28673682 352
  124.9822 2542408 31
  128.9767 917079.8 11
  142.9384 23298198 286
//