ACCESSION: MSBNK-Eawag-EQ01134403
RECORD_TITLE: Dichlofenthion; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-0a4i-1690000000-5dbc15857ea4ff8dda3c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.049 C3H7O+ 1 59.0491 -2.02
  96.9508 H2O2PS+ 2 96.9508 -0.05
  110.9664 C2H4ClOS+ 2 110.9666 -1.78
  114.9613 H4O3PS+ 2 114.9613 -0.32
  158.9668 C6H4ClOS+ 2 158.9666 1.38
  160.9557 C6H3Cl2O+ 2 160.9555 0.85
  162.9712 C6H5Cl2O+ 2 162.9712 -0.07
  176.9328 C6H3Cl2S+ 2 176.9327 0.5
  178.9484 C6H5Cl2S+ 2 178.9484 0.37
  204.9277 C7H3Cl2OS+ 2 204.9276 0.5
  224.9268 C6H4Cl2O3P+ 1 224.927 -0.64
  240.9044 C6H4Cl2O2PS+ 1 240.9041 1.07
  258.9147 C6H6Cl2O3PS+ 1 258.9147 0.13
  272.9311 C7H8Cl2O3PS+ 1 272.9303 2.86
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  59.049 12505.9 6
  96.9508 321007.8 156
  110.9664 17670.4 8
  114.9613 386298.3 188
  158.9668 26125.9 12
  160.9557 14792.8 7
  162.9712 430152.6 209
  176.9328 227591.8 111
  178.9484 669247.1 326
  204.9277 17665.5 8
  224.9268 90776.4 44
  240.9044 133331 65
  258.9147 2047423.2 999
  272.9311 23620.2 11
//