ACCESSION: MSBNK-Athens_Univ-AU260702
RECORD_TITLE: Ethion; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 12.474 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: splash10-00dm-0900000000-09ca6e128a04a7dab25e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
114.9606 H4O3PS+ 2 114.9613 -6.17
124.9811 C2H6O2PS+ 2 124.9821 -7.61
126.9428 CH4OPS2+ 2 126.9436 -6.25
142.9375 CH4O2PS2+ 2 142.9385 -6.55
143.9381 CH4O2PS[33]S+ 1 143.9384 -2.22
144.9333 CH4O2PS[34]S+ 1 144.9348 -10.86
153.0124 C4H10O2PS+ 2 153.0134 -6.58
154.0155 C3[13]CH10O2PS+ 1 154.0173 -11.28
154.9735 C3H8OPS2+ 2 154.9749 -9.08
155.0081 C4H10O2P[34]S+ 1 155.0097 -10.13
170.9688 C6H4O2PS+ 3 170.9664 14.12
171.0231 C4H12O3PS+ 4 171.0239 -4.86
171.9709 C5[13]CH4O2PS+ 1 171.9703 3.68
172.026 C3[13]CH12O3PS+ 1 172.0278 -10.7
172.9644 C6H4O2P[34]S+ 1 172.9628 9.24
173.0182 C4H12O3P[34]S+ 1 173.0203 -12.07
174.9095 CH4O2PS3+ 2 174.9106 -5.79
184.9848 C4H10O2PS2+ 4 184.9854 -3.47
187.0001 C4H12O2PS2+ 4 187.0011 -5.22
199.0004 C5H12O2PS2+ 4 199.0011 -3.58
200.0029 C4[13]CH12O2PS2+ 1 200.005 -10.28
200.9962 C5H12O2PS[34]S+ 1 200.9974 -6.14
202.9415 C3H8O2PS3+ 5 202.9419 -1.98
215.0317 C6H16O2PS2+ 4 215.0324 -3.21
230.9725 C8H8O2PS2+ 5 230.9698 11.75
231.9747 C7[13]CH8O2PS2+ 1 231.9737 4.36
232.9679 C8H8O2PS[34]S+ 1 232.9661 7.53
292.965 C6H15O3P2S3+ 3 292.9653 -1.11
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
114.9606 5296 12
124.9811 22892 54
126.9428 5456 12
142.9375 371692 878
143.9381 5920 13
144.9333 21884 51
153.0124 131856 311
154.0155 6328 14
154.9735 9444 22
155.0081 5100 12
170.9688 422612 999
171.0231 56788 134
171.9709 15584 36
172.026 3308 7
172.9644 27716 65
173.0182 2700 6
174.9095 3612 8
184.9848 3708 8
187.0001 2788 6
199.0004 278480 658
200.0029 15392 36
200.9962 16400 38
202.9415 7948 18
215.0317 13872 32
230.9725 25300 59
231.9747 2352 5
232.9679 3072 7
292.965 2580 6
//
