ACCESSION: MSBNK-Eawag-EQ01140704
RECORD_TITLE: Thiometon; LC-ESI-QFT; MS2; CE: 60%; 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 11407

CH$NAME: Thiometon
CH$NAME: 2-ethylsulfanylethylsulfanyl-dimethoxy-sulfanylidene-lambda5-phosphane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₁₅O₂PS₃
CH$EXACT_MASS: 245.9972
CH$SMILES: CCSCCSP(=S)(OC)OC
CH$IUPAC: InChI=1S/C6H15O2PS3/c1-4-11-5-6-12-9(10,7-2)8-3/h4-6H2,1-3H3
CH$LINK: CAS 640-15-3
CH$LINK: CHEBI 38962
CH$LINK: KEGG C18665
CH$LINK: PUBCHEM CID:12541
CH$LINK: INCHIKEY OPASCBHCTNRLRM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 12024

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-273
AC$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 6.724 min

MS$FOCUSED_ION: BASE_PEAK 200.1182
MS$FOCUSED_ION: PRECURSOR_M/Z 247.0045
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$SPLASH: splash10-000i-9000000000-3cae27f93c8637b39583
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0543 C4H7+ 1 55.0542 1.15
  61.0106 C2H5S+ 1 61.0106 -0.23
  89.0419 C4H9S+ 1 89.0419 -0.24
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  55.0543 34227.9 17
  61.0106 849412.1 422
  89.0419 2007822.6 999
//