ACCESSION: MSBNK-Eawag-EQ00304705
RECORD_TITLE: Dichlorvos; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-004i-4900000000-cb73a304524965df1409
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.9762 C2HCl+ 2 59.9761 0.71
  78.9943 CH4O2P+ 2 78.9943 -0.07
  96.9605 CH3ClOP+ 2 96.9605 0.43
  97.0049 CH6O3P+ 2 97.0049 0.33
  112.9998 CH6O4P+ 2 112.9998 0.07
  127.0155 C2H8O4P+ 2 127.0155 0.25
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  59.9762 2400547.5 17
  78.9943 57462156 429
  96.9605 6597888 49
  97.0049 3110259.5 23
  112.9998 11967387 89
  127.0155 133692968 999
//