ACCESSION: MSBNK-Eawag-EQ01136001
RECORD_TITLE: Ethion; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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$SPLASH: splash10-0002-0900000000-77573fd25976e9585658
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  75.0264 C3H7S+ 1 75.0263 0.72
  124.9822 C2H6O2PS+ 1 124.9821 1.23
  142.9385 CH4O2PS2+ 1 142.9385 0.11
  153.0134 C4H10O2PS+ 1 153.0134 -0.03
  154.9749 C3H8OPS2+ 1 154.9749 0.22
  170.9698 C3H8O2PS2+ 1 170.9698 -0.05
  199.0011 C5H12O2PS2+ 1 199.0011 0
  215.0324 C6H16O2PS2+ 1 215.0324 -0.06
  230.9733 C5H12O2PS3+ 1 230.9732 0.78
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  75.0264 1322975.6 11
  124.9822 1367436 11
  142.9385 4274275.5 37
  153.0134 7743103 67
  154.9749 2032829 17
  170.9698 29459540 255
  199.0011 115074552 999
  215.0324 8560977 74
  230.9733 6587883.5 57
//