ACCESSION: MSBNK-Eawag-EQ01136503
RECORD_TITLE: Fenchlorphos; 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 11365

CH$NAME: Fenchlorphos
CH$NAME: dimethoxy-sulfanylidene-(2,4,5-trichlorophenoxy)-lambda5-phosphane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₈Cl₃O₃PS
CH$EXACT_MASS: 319.8997
CH$SMILES: COP(=S)(OC)OC1=CC(=C(C=C1Cl)Cl)Cl
CH$IUPAC: InChI=1S/C8H8Cl3O3PS/c1-12-15(16,13-2)14-8-4-6(10)5(9)3-7(8)11/h3-4H,1-2H3
CH$LINK: CAS 299-84-3
CH$LINK: CHEBI 82125
CH$LINK: KEGG C18986
CH$LINK: PUBCHEM CID:9298
CH$LINK: INCHIKEY JHJOOSLFWRRSGU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8939

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-348
AC$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 10.831 min

MS$FOCUSED_ION: BASE_PEAK 230.9873
MS$FOCUSED_ION: PRECURSOR_M/Z 320.907
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$SPLASH: splash10-0abc-1290000000-dd17b585879eb8657678
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  96.9603 CH3ClOP+ 2 96.9605 -1.26
  142.9921 C2H8O3PS+ 2 142.9926 -3.65
  240.9216 C7H4Cl3O3+ 1 240.9221 -1.99
  257.8799 C6H2Cl3O3P+ 1 257.8802 -1.09
  272.9037 C7H5Cl3O3P+ 1 272.9036 0.32
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  96.9603 43117.5 377
  142.9921 49863.2 436
  240.9216 17577.8 154
  257.8799 114026.3 999
  272.9037 75632.7 662
//