ACCESSION: MSBNK-Eawag-EQ01122507
RECORD_TITLE: Demeton-S-Methyl; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11225

CH$NAME: Demeton-S-Methyl
CH$NAME: 1-dimethoxyphosphorylsulfanyl-2-ethylsulfanylethane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₁₅O₃PS₂
CH$EXACT_MASS: 230.0200
CH$SMILES: CCSCCSP(=O)(OC)OC
CH$IUPAC: InChI=1S/C6H15O3PS2/c1-4-11-5-6-12-10(7,8-2)9-3/h4-6H2,1-3H3
CH$LINK: CAS 919-86-8
CH$LINK: CHEBI 38624
CH$LINK: KEGG C18655
CH$LINK: PUBCHEM CID:13526
CH$LINK: INCHIKEY WEBQKRLKWNIYKK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 12938

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-257
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.834 min

MS$FOCUSED_ION: BASE_PEAK 320.1077
MS$FOCUSED_ION: PRECURSOR_M/Z 231.0273
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1

PK$SPLASH: splash10-03di-9000000000-f4780a077527a30648d8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.0106 C2H5S+ 1 61.0106 -0.94
  89.0419 C4H9S+ 1 89.0419 -0.67
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  61.0106 3077465.5 999
  89.0419 349878.1 113
//