ACCESSION: MSBNK-LCSB-LU127101
RECORD_TITLE: Demeton-S-methylsulphon; LC-ESI-QFT; MS2; CE: 15; 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 5786
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5784
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 4372123.78125
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$SPLASH: splash10-03di-0690000000-c2a69c65ac04eded017c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.0105 C2H5S+ 1 61.0106 -2.13
  93.0006 C2H5O2S+ 1 93.0005 1.8
  108.9779 C2H5OS2+ 1 108.9776 2.1
  109.0053 C2H6O3P+ 1 109.0049 4
  121.0319 C4H9O2S+ 1 121.0318 0.8
  127.0156 C2H8O4P+ 1 127.0155 0.81
  137.009 C4H9OS2+ 1 137.0089 0.65
  141.9857 C2H7O3PS+ 1 141.9848 6.38
  142.9928 C2H8O3PS+ 1 142.9926 1.02
  152.9771 C3H6O3PS+ 1 152.977 1.03
  154.9926 C3H8O3PS+ 1 154.9926 -0.42
  169.0084 C4H10O3PS+ 1 169.0083 0.76
  170.9877 C3H8O4PS+ 1 170.9875 0.74
  184.9495 C3H6O3PS2+ 1 184.949 2.4
  185.0032 C4H10O4PS+ 1 185.0032 -0.18
  186.9643 C3H8O3PS2+ 1 186.9647 -2.4
  202.9589 C3H8O4PS2+ 2 202.9596 -3.63
  230.9912 C5H12O4PS2+ 1 230.9909 1.08
  263.0173 C6H16O5PS2+ 1 263.0171 0.6
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  61.0105 2386.3 1
  93.0006 2802 1
  108.9779 2737.7 1
  109.0053 6714.9 3
  121.0319 522024.3 235
  127.0156 59137.8 26
  137.009 23558 10
  141.9857 10135 4
  142.9928 165301.8 74
  152.9771 3371.7 1
  154.9926 11583.1 5
  169.0084 1054416.4 476
  170.9877 17184.3 7
  184.9495 2334.1 1
  185.0032 2744 1
  186.9643 4403.4 1
  202.9589 4439 2
  230.9912 341501.5 154
  263.0173 2212034 999
//