ACCESSION: MSBNK-Eawag-EQ01140113
RECORD_TITLE: Sulfotep; 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 11401

CH$NAME: Sulfotep
CH$NAME: diethoxyphosphinothioyloxy-diethoxy-sulfanylidene-lambda5-phosphane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₂₀O₅P₂S₂
CH$EXACT_MASS: 322.0227
CH$SMILES: CCOP(=S)(OCC)OP(=S)(OCC)OCC
CH$IUPAC: InChI=1S/C8H20O5P2S2/c1-5-9-14(16,10-6-2)13-15(17,11-7-3)12-8-4/h5-8H2,1-4H3
CH$LINK: CAS 3689-24-5
CH$LINK: CHEBI 38945
CH$LINK: PUBCHEM CID:19395
CH$LINK: INCHIKEY XIUROWKZWPIAIB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 18280

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-351
AC$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 10.996 min

MS$FOCUSED_ION: BASE_PEAK 284.0713
MS$FOCUSED_ION: PRECURSOR_M/Z 323.03
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$SPLASH: splash10-03dj-5900000000-7ccae7a054f69b71c151
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  94.9173 PS2+ 1 94.9174 -0.27
  94.9891 CH4O3P+ 1 94.9893 -2.14
  96.9508 H2O2PS+ 1 96.9508 -0.01
  98.9841 H4O4P+ 1 98.9842 -0.61
  110.9664 CH4O2PS+ 1 110.9664 -0.42
  114.9613 H4O3PS+ 1 114.9613 -0.08
  124.9822 C2H6O2PS+ 1 124.9821 1.34
  128.9772 CH6O3PS+ 1 128.977 2.08
  142.9927 C2H8O3PS+ 1 142.9926 0.47
  192.8952 H3O4P2S2+ 1 192.8943 4.74
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  94.9173 656092.4 6
  94.9891 778651.5 7
  96.9508 76430152 753
  98.9841 2130830 21
  110.9664 2806857.2 27
  114.9613 101326256 999
  124.9822 3352876 33
  128.9772 1421686 14
  142.9927 15158064 149
  192.8952 2512782 24
//