ACCESSION: MSBNK-Eawag-EQ00304706
RECORD_TITLE: Dichlorvos; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 3047
CH$NAME: Dichlorvos
CH$NAME: 2,2-dichloroethenyl dimethyl phosphate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C4H7Cl2O4P
CH$EXACT_MASS: 219.9459007
CH$SMILES: COP(=O)(OC)OC=C(Cl)Cl
CH$IUPAC: InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3
CH$LINK: CAS 62-73-7
CH$LINK: CHEBI 34690
CH$LINK: KEGG C14430
CH$LINK: PUBCHEM CID:3039
CH$LINK: INCHIKEY OEBRKCOSUFCWJD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2931
AC$INSTRUMENT: Q Exactive Plus
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 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245
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 6.096 min
MS$FOCUSED_ION: BASE_PEAK 220.9533
MS$FOCUSED_ION: PRECURSOR_M/Z 220.9532
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 774016924.06
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-004i-7900000000-354f168dc15dea2bac48
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.9761 C2HCl+ 2 59.9761 0.32
  64.9787 H2O2P+ 2 64.9787 0.58
  78.9943 CH4O2P+ 2 78.9943 -0.17
  82.9449 CHCl2+ 2 82.945 -0.61
  96.9605 CH3ClOP+ 2 96.9605 0.67
  97.0048 CH6O3P+ 2 97.0049 -0.7
  98.9841 H4O4P+ 2 98.9842 -0.81
  111.9478 C2H2Cl2O+ 2 111.9477 0.45
  112.9998 CH6O4P+ 2 112.9998 -0.2
  127.0155 C2H8O4P+ 2 127.0155 0.13
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.9761 5484279.5 102
  64.9787 840702.6 15
  78.9943 38058096 713
  82.9449 914143.6 17
  96.9605 4105041.2 76
  97.0048 2106867.5 39
  98.9841 1158796 21
  111.9478 1171230.2 21
  112.9998 10845797 203
  127.0155 53302244 999
//
