ACCESSION: MSBNK-Eawag-EQ01134405
RECORD_TITLE: Dichlofenthion; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-01td-2900000000-0406c221d3c37a0a3981
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.9454 PS+ 1 62.9453 1.37
  64.9787 H2O2P+ 2 64.9787 -0.01
  78.9404 OPS+ 2 78.9402 1.94
  96.9508 H2O2PS+ 2 96.9508 -0.12
  98.9842 CH4ClO3+ 1 98.9843 -1.35
  98.9997 C5H4Cl+ 2 98.9996 0.6
  108.0027 C6H4S+ 1 108.0028 -1.51
  110.9665 C2H4ClOS+ 2 110.9666 -1.09
  114.9613 H4O3PS+ 2 114.9613 -0.26
  126.9945 C6H4ClO+ 2 126.9945 0.17
  128.0023 C6H5ClO+ 2 128.0023 -0.07
  130.9717 C5H4ClS+ 2 130.9717 -0.13
  142.9722 C6H4ClS+ 1 142.9717 3.89
  142.9896 C6H4ClO2+ 2 142.9894 1.14
  143.9794 C6H5ClS+ 2 143.9795 -0.57
  158.9661 C5H4O2PS+ 2 158.9664 -2.12
  160.9555 C6H3Cl2O+ 2 160.9555 -0.38
  176.9326 C6H3Cl2S+ 2 176.9327 -0.45
  178.9484 C6H5Cl2S+ 2 178.9484 0.54
  206.9613 C7H5Cl2O3+ 1 206.961 1.34
  222.8943 C6H2Cl2OPS+ 1 222.8936 3.42
  224.9266 C6H4Cl2O3P+ 1 224.927 -1.66
  258.9141 C6H6Cl2O3PS+ 1 258.9147 -2.23
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  62.9454 21274.4 45
  64.9787 21312.2 45
  78.9404 16239.1 35
  96.9508 463255.7 999
  98.9842 35507.1 76
  98.9997 112488.7 242
  108.0027 14170.1 30
  110.9665 31264.8 67
  114.9613 457819.8 987
  126.9945 168675.1 363
  128.0023 297708.6 642
  130.9717 41533.9 89
  142.9722 88115.6 190
  142.9896 420096 905
  143.9794 303963.6 655
  158.9661 69535.3 149
  160.9555 160820.7 346
  176.9326 266631.3 574
  178.9484 143994.3 310
  206.9613 29779.2 64
  222.8943 43515.2 93
  224.9266 16350.7 35
  258.9141 29301.4 63
//