ACCESSION: MSBNK-Eawag-EQ01134401
RECORD_TITLE: Dichlofenthion; LC-ESI-QFT; MS2; CE: 15%; 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 11344

CH$NAME: Dichlofenthion
CH$NAME: (2,4-dichlorophenoxy)-diethoxy-sulfanylidene-lambda5-phosphane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₃Cl₂O₃PS
CH$EXACT_MASS: 313.9700
CH$SMILES: CCOP(=S)(OCC)OC1=C(C=C(C=C1)Cl)Cl
CH$IUPAC: InChI=1S/C10H13Cl2O3PS/c1-3-13-16(17,14-4-2)15-10-6-5-8(11)7-9(10)12/h5-7H,3-4H2,1-2H3
CH$LINK: CAS 97-17-6
CH$LINK: CHEBI 81730
CH$LINK: KEGG C18398
CH$LINK: PUBCHEM CID:7328
CH$LINK: INCHIKEY WGOWCPGHOCIHBW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 7051

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-342
AC$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 13.510 min

MS$FOCUSED_ION: BASE_PEAK 314.9773
MS$FOCUSED_ION: PRECURSOR_M/Z 314.9773
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$SPLASH: splash10-03dr-0096000000-64f370dd6d09e92e94b4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  258.9147 C6H6Cl2O3PS+ 1 258.9147 0.01
  286.946 C8H10Cl2O3PS+ 1 286.946 0.13
  314.9772 C10H14Cl2O3PS+ 1 314.9773 -0.17
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  258.9147 853710.2 444
  286.946 1647700.5 857
  314.9772 1919641.5 999
//