ACCESSION: MSBNK-Eawag-EQ01140112
RECORD_TITLE: Sulfotep; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-03dm-3900000000-4caf53f14613214d754c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  96.9508 H2O2PS+ 1 96.9508 0.07
  98.9842 H4O4P+ 1 98.9842 0.39
  110.9662 CH4O2PS+ 1 110.9664 -2.34
  114.9614 H4O3PS+ 1 114.9613 0.25
  124.9821 C2H6O2PS+ 1 124.9821 0.31
  127.0157 C2H8O4P+ 1 127.0155 1.56
  128.9767 CH6O3PS+ 1 128.977 -2.18
  142.9927 C2H8O3PS+ 1 142.9926 0.47
  153.0133 C4H10O2PS+ 1 153.0134 -0.62
  171.0239 C4H12O3PS+ 1 171.0239 0.07
  192.8939 H3O4P2S2+ 1 192.8943 -1.75
  210.9051 H5O5P2S2+ 1 210.9048 1.54
  220.9255 C2H7O4P2S2+ 1 220.9256 -0.34
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  96.9508 78324112 781
  98.9842 3362138.5 33
  110.9662 3038600 30
  114.9614 100098488 999
  124.9821 21243806 212
  127.0157 1316397.1 13
  128.9767 3277790.8 32
  142.9927 60301588 601
  153.0133 2526558 25
  171.0239 18618568 185
  192.8939 4541316 45
  210.9051 1869173.1 18
  220.9255 872384.8 8
//