ACCESSION: MSBNK-Athens_Univ-AU260703
RECORD_TITLE: Ethion; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 12.473 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$SPLASH: splash10-0006-0900000000-ddd8c49fa49fd26a97a0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  114.9606 H4O3PS+ 2 114.9613 -6.13
  124.9811 C2H6O2PS+ 2 124.9821 -8
  126.9426 CH4OPS2+ 2 126.9436 -7.55
  142.9373 CH4O2PS2+ 2 142.9385 -8.42
  143.9383 CH4O2PS[33]S+ 1 143.9384 -0.68
  144.9328 CH4O2PS[34]S+ 1 144.9348 -13.73
  153.012 C4H10O2PS+ 3 153.0134 -8.83
  156.9527 C2H6O2PS2+ 2 156.9541 -9.44
  170.9685 C6H4O2PS+ 3 170.9664 12.22
  171.0225 C4H12O3PS+ 3 171.0239 -8.26
  171.9707 C5[13]CH4O2PS+ 1 171.9703 2
  172.964 C6H4O2P[34]S+ 1 172.9628 7.29
  174.9093 CH4O2PS3+ 2 174.9106 -7.02
  184.9838 C4H10O2PS2+ 4 184.9854 -8.62
  198.9998 C5H12O2PS2+ 5 199.0011 -6.62
  200.9957 C5H12O2PS[34]S+ 1 200.9974 -8.46
  202.9404 C3H8O2PS3+ 5 202.9419 -7.22
  230.9724 C5H12O2PS3+ 5 230.9732 -3.35
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  114.9606 9284 15
  124.9811 36712 62
  126.9426 7652 13
  142.9373 582536 999
  143.9383 11344 19
  144.9328 30832 52
  153.012 50824 87
  156.9527 3480 5
  170.9685 145468 249
  171.0225 27088 46
  171.9707 5896 10
  172.964 9912 16
  174.9093 9388 16
  184.9838 6844 11
  198.9998 44920 77
  200.9957 4312 7
  202.9404 7560 12
  230.9724 6884 11
//