ACCESSION: MSBNK-UFZ-WANA018005070APH
RECORD_TITLE: Ethion; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Ethion
CH$NAME: diethoxyphosphinothioylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₂₂O₄P₂S₄
CH$EXACT_MASS: 383.987616444
CH$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$LINK: CHEMSPIDER 3171
CH$LINK: COMPTOX DTXSID2024086

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
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 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-395
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.702 min

MS$FOCUSED_ION: BASE_PEAK 116.9863
MS$FOCUSED_ION: PRECURSOR_M/Z 384.9949
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2949609
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 3.11.2

PK$SPLASH: splash10-006y-1910000000-a2cc4cfef05482e7d428
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  96.9512 H2O2PS+ 1 96.9508 4.64
  142.9391 CH4O2PS2+ 1 142.9385 4.46
  170.9706 C3H8O2PS2+ 1 170.9698 4.74
  199.002 C5H12O2PS2+ 1 199.0011 4.56
  215.0333 C6H16O2PS2+ 1 215.0324 4.32
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  96.9512 2280.5 316
  142.9391 7199.9 999
  170.9706 5794.1 803
  199.002 1920.3 266
  215.0333 1965.8 272
//