ACCESSION: MSBNK-Eawag-EQ01140110
RECORD_TITLE: Sulfotep; LC-ESI-QFT; MS2; CE: 15%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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$SPLASH: splash10-006x-0890000000-6c064c35df3dfbc43df1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  124.9818 C2H6O2PS+ 1 124.9821 -1.95
  142.9925 C2H8O3PS+ 1 142.9926 -0.6
  153.0134 C4H10O2PS+ 1 153.0134 0.17
  155.0468 C4H12O4P+ 1 155.0468 0.32
  171.0239 C4H12O3PS+ 1 171.0239 0.07
  199.0552 C6H16O3PS+ 1 199.0552 -0.29
  238.937 C2H9O5P2S2+ 1 238.9361 3.62
  266.9677 C4H13O5P2S2+ 1 266.9674 1.17
  276.9875 C6H15O4P2S2+ 1 276.9882 -2.23
  294.9988 C6H17O5P2S2+ 1 294.9987 0.36
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  124.9818 3403613.2 50
  142.9925 3277737 48
  153.0134 11971444 176
  155.0468 3404869.8 50
  171.0239 57576476 847
  199.0552 6017269.5 88
  238.937 1283003.9 18
  266.9677 17811108 262
  276.9875 7129011 104
  294.9988 67849320 999
//