ACCESSION: MSBNK-Eawag-EQ01136002
RECORD_TITLE: Ethion; 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 11360

CH$NAME: Ethion
CH$NAME: diethoxyphosphinothioylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₂₂O₄P₂S₄
CH$EXACT_MASS: 383.9876
CH$SMILES: CCOP(=S)(OCC)SCSP(=S)(OCC)OCC
CH$IUPAC: InChI=1S/C9H22O4P2S4/c1-5-10-14(16,11-6-2)18-9-19-15(17,12-7-3)13-8-4/h5-9H2,1-4H3
CH$LINK: CAS 563-12-2
CH$LINK: CHEBI 38663
CH$LINK: KEGG C18725
CH$LINK: PUBCHEM CID:3286
CH$LINK: INCHIKEY RIZMRRKBZQXFOY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3171

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-414
AC$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 13.677 min

MS$FOCUSED_ION: BASE_PEAK 384.9948
MS$FOCUSED_ION: PRECURSOR_M/Z 384.9949
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$SPLASH: splash10-00dl-0900000000-1b02c3179084fa480567
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  75.0263 C3H7S+ 1 75.0263 0.11
  96.9508 H2O2PS+ 1 96.9508 -0.09
  114.9613 H4O3PS+ 1 114.9613 -0.38
  124.982 C2H6O2PS+ 1 124.9821 -0.18
  126.9433 CH4OPS2+ 1 126.9436 -1.95
  128.9767 CH6O3PS+ 1 128.977 -2.09
  142.9385 CH4O2PS2+ 1 142.9385 0
  153.0134 C4H10O2PS+ 1 153.0134 0.17
  154.9752 C3H8OPS2+ 1 154.9749 1.89
  170.9698 C3H8O2PS2+ 1 170.9698 -0.05
  184.9854 C4H10O2PS2+ 1 184.9854 -0.24
  185.04 C5H14O3PS+ 1 185.0396 2.13
  199.0011 C5H12O2PS2+ 1 199.0011 0.15
  202.9419 C3H8O2PS3+ 1 202.9419 0.35
  215.0327 C6H16O2PS2+ 1 215.0324 1.43
  230.9731 C5H12O2PS3+ 1 230.9732 -0.41
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  75.0263 737423.9 16
  96.9508 5044905 114
  114.9613 5414899 123
  124.982 11259539 255
  126.9433 930364.4 21
  128.9767 860222.1 19
  142.9385 43970828 999
  153.0134 18853140 428
  154.9752 774573.1 17
  170.9698 39916272 906
  184.9854 555650 12
  185.04 517034.4 11
  199.0011 14087824 320
  202.9419 980663.6 22
  215.0327 1580587.1 35
  230.9731 1781859.9 40
//