ACCESSION: MSBNK-Athens_Univ-AU260704
RECORD_TITLE: Ethion; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2607

CH$NAME: Ethion
CH$NAME: diethoxyphosphinothioylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₂₂O₄P₂S₄
CH$EXACT_MASS: 383.9876164
CH$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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.508 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 384.9944
MS$FOCUSED_ION: PRECURSOR_M/Z 384.9949
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0006-0900000000-97e955b99735da5d33c7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  114.9602 H4O3PS+ 2 114.9613 -10.1
  124.981 C2H6O2PS+ 2 124.9821 -8.87
  126.9424 CH4OPS2+ 2 126.9436 -9.01
  128.9217 H2O2PS2+ 1 128.9228 -9.11
  142.9372 CH4O2PS2+ 2 142.9385 -8.8
  143.9381 CH4O2PS[33]S+ 1 143.9384 -1.97
  144.9329 CH4O2PS[34]S+ 1 144.9348 -13.51
  153.0117 C4H10O2PS+ 3 153.0134 -10.92
  156.9533 C2H6O2PS2+ 2 156.9541 -5.37
  170.9682 C6H4O2PS+ 3 170.9664 10.22
  171.0226 C4H12O3PS+ 3 171.0239 -7.78
  171.9703 C5[13]CH4O2PS+ 1 171.9703 -0.01
  172.964 C6H4O2P[34]S+ 1 172.9628 7.34
  174.9087 C4O2PS2+ 2 174.9072 8.52
  184.9831 C7H6O2PS+ 4 184.9821 5.79
  198.9995 C5H12O2PS2+ 5 199.0011 -7.96
  200.9952 C5H12O2PS[34]S+ 1 200.9974 -11.25
  202.9409 C3H8O2PS3+ 5 202.9419 -4.71
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  114.9602 5588 15
  124.981 17724 49
  126.9424 5840 16
  128.9217 5476 15
  142.9372 360084 999
  143.9381 7872 21
  144.9329 22876 63
  153.0117 18532 51
  156.9533 3852 10
  170.9682 63964 177
  171.0226 11712 32
  171.9703 3512 9
  172.964 4684 12
  174.9087 7272 20
  184.9831 2320 6
  198.9995 22448 62
  200.9952 2096 5
  202.9409 1988 5
//