ACCESSION: MSBNK-Eawag-EQ00304707
RECORD_TITLE: Dichlorvos; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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: splash10-056r-9400000000-99c49dfcdb8cf9bd3d2c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.9761 C2HCl+ 2 59.9761 0.13
  62.9632 CClO+ 2 62.9632 -0.67
  64.9787 H2O2P+ 2 64.9787 0.11
  75.9711 C2HClO+ 2 75.971 0.67
  76.9788 CH2O2P+ 2 76.9787 0.8
  78.9943 CH4O2P+ 2 78.9943 -0.36
  82.9448 ClHOP+ 2 82.9448 0.51
  96.9605 CH3ClOP+ 2 96.9605 0.2
  97.0047 CH6O3P+ 2 97.0049 -1.8
  112.9998 CH6O4P+ 2 112.9998 -0.33
  127.0155 C2H8O4P+ 2 127.0155 0.37
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  59.9761 14973479 999
  62.9632 1007715.9 67
  64.9787 1405219.8 93
  75.9711 554269.8 36
  76.9788 1122894.5 74
  78.9943 14707525 981
  82.9448 1164815.6 77
  96.9605 1200082.6 80
  97.0047 910626.4 60
  112.9998 7902320 527
  127.0155 12395398 826
//
