ACCESSION: MSBNK-LCSB-LU127102
RECORD_TITLE: Demeton-S-methylsulphon; LC-ESI-QFT; MS2; CE: 30; 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 5777
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5772
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 5233898.1875
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$SPLASH: splash10-014i-0910000000-667c8409ac2a8db9a686
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.995 C2H3S+ 1 58.995 0
  59.0493 C3H7O+ 1 59.0491 2.04
  61.0106 C2H5S+ 1 61.0106 -0.57
  75.0263 C3H7S+ 1 75.0263 0.61
  77.0055 C2H5OS+ 1 77.0056 -0.4
  78.9943 CH4O2P+ 1 78.9943 -0.76
  90.9672 C2H3S2+ 1 90.9671 1.26
  93.0005 C2H5O2S+ 1 93.0005 0.16
  108.9776 C2H5OS2+ 1 108.9776 -0.7
  109.0052 C2H6O3P+ 1 109.0049 2.88
  121.0318 C4H9O2S+ 1 121.0318 0.23
  124.982 C2H6O2PS+ 1 124.9821 -0.18
  127.0155 C2H8O4P+ 1 127.0155 0.14
  128.977 CH6O3PS+ 1 128.977 0.47
  137.009 C4H9OS2+ 1 137.0089 0.54
  138.9612 C2H4O3PS+ 1 138.9613 -0.58
  140.9772 C2H6O3PS+ 1 140.977 1.64
  141.9851 C2H7O3PS+ 1 141.9848 2.18
  142.9927 C2H8O3PS+ 1 142.9926 0.38
  152.9769 C3H6O3PS+ 1 152.977 -0.76
  154.9927 C3H8O3PS+ 1 154.9926 0.27
  156.9546 C2H6O2PS2+ 1 156.9541 2.68
  157.0085 C3H10O3PS+ 1 157.0083 1.48
  169.0083 C4H10O3PS+ 1 169.0083 0.13
  170.9874 C3H8O4PS+ 1 170.9875 -0.68
  174.9742 C2H7O5S2+ 1 174.9729 6.99
  184.9491 C3H6O3PS2+ 1 184.949 0.51
  185.0036 C4H10O4PS+ 1 185.0032 2.04
  186.9643 C3H8O3PS2+ 1 186.9647 -1.99
  202.9595 C3H8O4PS2+ 1 202.9596 -0.54
  230.991 C5H12O4PS2+ 1 230.9909 0.22
  263.0172 C6H16O5PS2+ 1 263.0171 0.14
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  58.995 5886.4 2
  59.0493 2892.1 1
  61.0106 15981.8 6
  75.0263 2722.6 1
  77.0055 12482.4 4
  78.9943 4280.1 1
  90.9672 4273.3 1
  93.0005 26935.7 10
  108.9776 26819.9 10
  109.0052 13806.2 5
  121.0318 1048548.4 416
  124.982 24021.4 9
  127.0155 378263 150
  128.977 17800 7
  137.009 88557.4 35
  138.9612 3050 1
  140.9772 3374.1 1
  141.9851 3214.8 1
  142.9927 624098.9 247
  152.9769 31103.2 12
  154.9927 38874 15
  156.9546 3797.6 1
  157.0085 7165.3 2
  169.0083 2517514.8 999
  170.9874 64041.3 25
  174.9742 9550.7 3
  184.9491 30628.8 12
  185.0036 3802.9 1
  186.9643 14177.3 5
  202.9595 17768 7
  230.991 291272.2 115
  263.0172 424655.9 168
//