ACCESSION: MSBNK-LCSB-LU127104
RECORD_TITLE: Demeton-S-methylsulphon; LC-ESI-QFT; MS2; CE: 60; 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 5769
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5764
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 4551761.5
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$SPLASH: splash10-004i-1900000000-f4588c51d0faf70f8f45
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.85
  58.995 C2H3S+ 1 58.995 0.39
  59.0492 C3H7O+ 1 59.0491 1.33
  61.0107 C2H5S+ 1 61.0106 0.12
  62.0185 C2H6S+ 1 62.0185 -0.19
  74.9899 C2H3OS+ 1 74.9899 0.22
  75.0264 C3H7S+ 1 75.0263 0.92
  77.0055 C2H5OS+ 1 77.0056 -0.8
  78.9943 CH4O2P+ 1 78.9943 -0.08
  80.9463 HOS2+ 1 80.9463 0.05
  90.967 C2H3S2+ 1 90.9671 -0.33
  93.0005 C2H5O2S+ 1 93.0005 0.74
  97.005 CH6O3P+ 1 97.0049 0.81
  104.9558 C2H2OPS+ 1 104.9558 -0.33
  108.9777 C2H5OS2+ 1 108.9776 0.35
  110.9665 CH4O2PS+ 1 110.9664 0.7
  112.9998 CH6O4P+ 1 112.9998 -0.09
  114.9709 H3O5S+ 1 114.9696 11.76
  121.0318 C4H9O2S+ 1 121.0318 0.23
  124.9822 C2H6O2PS+ 1 124.9821 0.98
  127.0155 C2H8O4P+ 1 127.0155 0.2
  128.977 CH6O3PS+ 1 128.977 -0.12
  136.9821 C3H6O2PS+ 1 136.9821 0.09
  137.0089 C4H9OS2+ 1 137.0089 -0.57
  138.9611 C2H4O3PS+ 1 138.9613 -1.67
  140.9771 C2H6O3PS+ 1 140.977 0.99
  141.0312 C3H10O4P+ 1 141.0311 0.3
  142.9927 C2H8O3PS+ 1 142.9926 0.38
  145.0262 C2H10O5P+ 2 145.026 1.27
  152.9772 C3H6O3PS+ 1 152.977 1.23
  154.9928 C3H8O3PS+ 1 154.9926 1.26
  156.9541 C2H6O2PS2+ 1 156.9541 -0.24
  157.0083 C3H10O3PS+ 1 157.0083 0.31
  169.0083 C4H10O3PS+ 1 169.0083 0.4
  170.9872 C3H8O4PS+ 1 170.9875 -1.84
  174.9744 C2H7O5S2+ 1 174.9729 8.39
  184.9491 C3H6O3PS2+ 1 184.949 0.34
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  53.0022 2717.1 1
  58.995 35493.1 15
  59.0492 4289.4 1
  61.0107 46837 20
  62.0185 10205.1 4
  74.9899 33729.3 14
  75.0264 12691.3 5
  77.0055 21809.7 9
  78.9943 200693.9 86
  80.9463 16158.4 6
  90.967 15400.5 6
  93.0005 121784.4 52
  97.005 8746.9 3
  104.9558 3109.3 1
  108.9777 41400.1 17
  110.9665 4242.8 1
  112.9998 15312.6 6
  114.9709 24416.9 10
  121.0318 67066.1 28
  124.9822 69169.2 29
  127.0155 2316102 999
  128.977 179445 77
  136.9821 9699.1 4
  137.0089 4766.6 2
  138.9611 5275.6 2
  140.9771 6277.3 2
  141.0312 9126.6 3
  142.9927 992085.7 427
  145.0262 2779.3 1
  152.9772 13859.6 5
  154.9928 6912.9 2
  156.9541 2413.8 1
  157.0083 21929.9 9
  169.0083 171562.8 73
  170.9872 3562.4 1
  174.9744 13815.9 5
  184.9491 6643.3 2
//