ACCESSION: MSBNK-Eawag-EQ01140111
RECORD_TITLE: Sulfotep; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-00di-1900000000-f1c141152d6b6f6dbf8f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  96.9507 H2O2PS+ 1 96.9508 -0.64
  98.984 H4O4P+ 1 98.9842 -1.23
  110.9663 CH4O2PS+ 1 110.9664 -1.04
  114.9613 H4O3PS+ 1 114.9613 -0.48
  124.982 C2H6O2PS+ 1 124.9821 -0.12
  127.0156 C2H8O4P+ 1 127.0155 1.2
  128.9769 CH6O3PS+ 1 128.977 -0.87
  142.9926 C2H8O3PS+ 1 142.9926 -0.17
  153.0133 C4H10O2PS+ 1 153.0134 -0.32
  155.047 C4H12O4P+ 1 155.0468 1.31
  171.0238 C4H12O3PS+ 1 171.0239 -0.46
  192.8943 H3O4P2S2+ 1 192.8943 0.15
  199.0548 C6H16O3PS+ 1 199.0552 -2.21
  210.9043 H5O5P2S2+ 1 210.9048 -2.29
  220.9258 C2H7O4P2S2+ 1 220.9256 1.32
  238.9362 C2H9O5P2S2+ 1 238.9361 0.49
  266.9677 C4H13O5P2S2+ 1 266.9674 1.06
  276.9873 C6H15O4P2S2+ 1 276.9882 -3
  294.9987 C6H17O5P2S2+ 1 294.9987 0.05
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  96.9507 26496636 277
  98.984 1261779.8 13
  110.9663 581518.9 6
  114.9613 30084952 315
  124.982 32643870 341
  127.0156 3206757.8 33
  128.9769 2366482.5 24
  142.9926 53868280 564
  153.0133 16914492 177
  155.047 2477669.2 25
  171.0238 95408464 999
  192.8943 1951768.2 20
  199.0548 2874767 30
  210.9043 2573391.5 26
  220.9258 3786134.5 39
  238.9362 6609058 69
  266.9677 6796643.5 71
  276.9873 883759.8 9
  294.9987 3426707.2 35
//