ACCESSION: MSBNK-LCSB-LU127103
RECORD_TITLE: Demeton-S-methylsulphon; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1271
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5755
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5752
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Demeton-S-methylsulphon
CH$NAME: 1-dimethoxyphosphorylsulfanyl-2-ethylsulfonylethane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₁₅O₅PS₂
CH$EXACT_MASS: 262.0099
CH$SMILES: CCS(=O)(=O)CCSP(=O)(OC)OC
CH$IUPAC: InChI=1S/C6H15O5PS2/c1-4-14(8,9)6-5-13-12(7,10-2)11-3/h4-6H2,1-3H3
CH$LINK: CAS 17040-19-6
CH$LINK: CHEBI 82118
CH$LINK: KEGG C18979
CH$LINK: PUBCHEM CID:28213
CH$LINK: INCHIKEY PZIRJMYRYORVIT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 26248

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.013 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 263.0171
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4502095.5
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 2.99.2

PK$SPLASH: splash10-00ou-0900000000-4b9182e93112ba41809c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.995 C2H3S+ 1 58.995 0.13
  59.0492 C3H7O+ 1 59.0491 0.43
  61.0106 C2H5S+ 1 61.0106 -0.13
  74.9899 C2H3OS+ 1 74.9899 -0.7
  75.0263 C3H7S+ 1 75.0263 -0.61
  77.0055 C2H5OS+ 1 77.0056 -0.8
  78.9943 CH4O2P+ 1 78.9943 -1.05
  80.9463 HOS2+ 1 80.9463 -0.14
  90.967 C2H3S2+ 1 90.9671 -0.84
  93.0005 C2H5O2S+ 1 93.0005 0.16
  108.9776 C2H5OS2+ 1 108.9776 0.07
  109.0049 C2H6O3P+ 1 109.0049 0.36
  110.9661 CH4O2PS+ 1 110.9664 -2.81
  112.9998 CH6O4P+ 1 112.9998 -0.02
  114.9709 H3O5S+ 1 114.9696 11.43
  121.0318 C4H9O2S+ 1 121.0318 -0.02
  124.9821 C2H6O2PS+ 1 124.9821 0.56
  127.0155 C2H8O4P+ 1 127.0155 -0.1
  128.9769 CH6O3PS+ 1 128.977 -0.24
  136.982 C3H6O2PS+ 1 136.9821 -0.69
  137.0089 C4H9OS2+ 1 137.0089 -0.01
  138.9613 C2H4O3PS+ 1 138.9613 -0.14
  140.9768 C2H6O3PS+ 1 140.977 -1.18
  141.031 C3H10O4P+ 1 141.0311 -0.67
  142.9927 C2H8O3PS+ 1 142.9926 0.16
  152.9771 C3H6O3PS+ 1 152.977 0.93
  154.9927 C3H8O3PS+ 1 154.9926 0.47
  156.9543 C2H6O2PS2+ 1 156.9541 1.03
  157.0085 C3H10O3PS+ 1 157.0083 1.48
  169.0083 C4H10O3PS+ 1 169.0083 -0.05
  170.9875 C3H8O4PS+ 1 170.9875 -0.06
  174.9743 C2H7O5S2+ 1 174.9729 7.95
  184.9491 C3H6O3PS2+ 1 184.949 0.09
  202.9592 C3H8O4PS2+ 2 202.9596 -1.97
  230.9912 C5H12O4PS2+ 1 230.9909 1.08
  263.0172 C6H16O5PS2+ 1 263.0171 0.14
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  58.995 15793.3 9
  59.0492 3958.6 2
  61.0106 49025.4 30
  74.9899 14166.2 8
  75.0263 10596.9 6
  77.0055 21550.5 13
  78.9943 37791.3 23
  80.9463 4815.8 3
  90.967 14294.6 9
  93.0005 98535.3 62
  108.9776 60816.8 38
  109.0049 6123 3
  110.9661 2716.9 1
  112.9998 7692.9 4
  114.9709 8999.3 5
  121.0318 388264.2 245
  124.9821 82330.2 52
  127.0155 1581568.6 999
  128.9769 98789 62
  136.982 11623.6 7
  137.0089 37362.5 23
  138.9613 3378.7 2
  140.9768 6682.9 4
  141.031 5038.7 3
  142.9927 1232667.6 778
  152.9771 36374.5 22
  154.9927 32316.5 20
  156.9543 8347.4 5
  157.0085 22490.9 14
  169.0083 1119337 707
  170.9875 24050.8 15
  174.9743 29117.6 18
  184.9491 34523.9 21
  202.9592 7272.4 4
  230.9912 23875.1 15
  263.0172 6936 4
//