ACCESSION: MSBNK-Athens_Univ-AU260705
RECORD_TITLE: Ethion; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 12.483 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$FOCUSED_ION: BASE_PEAK 384.995
MS$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$SPLASH: splash10-0006-0900000000-0b6b8e6bed1d38ed180d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  114.9613 H4O3PS+ 1 114.9613 -0.23
  124.9271 CH2OPS2+ 1 124.9279 -6.6
  124.9812 C2H6O2PS+ 2 124.9821 -6.78
  126.9425 CH4OPS2+ 2 126.9436 -8.33
  128.9221 H2O2PS2+ 1 128.9228 -5.95
  130.9183 H2O2PS[34]S+ 1 130.9192 -6.97
  142.9376 CH4O2PS2+ 2 142.9385 -6.44
  143.9383 CH4O2PS[33]S+ 1 143.9384 -0.74
  144.9335 CH4O2PS[34]S+ 1 144.9348 -9.35
  153.0124 C4H10O2PS+ 2 153.0134 -6.02
  156.9528 C2H6O2PS2+ 2 156.9541 -8.36
  160.9475 CH6O3PS2+ 3 160.949 -9.42
  170.9685 C3H8O2PS2+ 3 170.9698 -7.53
  171.0229 C4H12O3PS+ 3 171.0239 -5.79
  174.9097 CH4O2PS3+ 2 174.9106 -4.86
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  114.9613 2588 12
  124.9271 1172 5
  124.9812 8232 38
  126.9425 5708 26
  128.9221 10552 49
  130.9183 1184 5
  142.9376 211500 999
  143.9383 4972 23
  144.9335 14072 66
  153.0124 4104 19
  156.9528 2608 12
  160.9475 1448 6
  170.9685 6660 31
  171.0229 3452 16
  174.9097 4612 21
//