ACCESSION: MSBNK-Eawag-EQ01129402
RECORD_TITLE: Phorate Sulfoxide; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-00dl-0900000000-379f5c05051bfdd5828f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  75.0264 C3H7S+ 1 75.0263 1.27
  96.9508 H2O2PS+ 1 96.9508 0.22
  114.9612 H4O3PS+ 1 114.9613 -1.42
  124.9819 C2H6O2PS+ 1 124.9821 -1.07
  126.9432 CH4OPS2+ 1 126.9436 -2.64
  128.9769 CH6O3PS+ 1 128.977 -0.7
  142.9384 CH4O2PS2+ 1 142.9385 -0.68
  153.0133 C4H10O2PS+ 1 153.0134 -0.6
  154.9749 C3H8OPS2+ 1 154.9749 0.05
  170.9697 C3H8O2PS2+ 1 170.9698 -0.75
  199.0008 C5H12O2PS2+ 1 199.0011 -1.29
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  75.0264 732713.6 12
  96.9508 5934055 99
  114.9612 7125315 119
  124.9819 15488690 259
  126.9432 1152780.5 19
  128.9769 725195.9 12
  142.9384 47085884 787
  153.0133 37416504 625
  154.9749 2599512 43
  170.9697 59716240 999
  199.0008 25603770 428
//