ACCESSION: MSBNK-Eawag-EQ01140115
RECORD_TITLE: Sulfotep; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-01ot-9600000000-20958117f5f57aac7fed
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  64.9787 H2O2P+ 1 64.9787 0.13
  78.94 OPS+ 1 78.9402 -2
  80.9736 H2O3P+ 1 80.9736 0.46
  94.9177 PS2+ 1 94.9174 3.83
  96.9507 H2O2PS+ 1 96.9508 -0.24
  98.9842 H4O4P+ 1 98.9842 0
  110.9664 CH4O2PS+ 1 110.9664 -0.08
  114.9613 H4O3PS+ 1 114.9613 -0.41
  128.9772 CH6O3PS+ 1 128.977 1.61
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  64.9787 4213889 38
  78.94 4405045 40
  80.9736 2882758 26
  94.9177 1383263.2 12
  96.9507 109300192 999
  98.9842 5072711 46
  110.9664 4381378 40
  114.9613 84377784 771
  128.9772 1964857.8 17
//