ACCESSION: MSBNK-Eawag-EQ304702
RECORD_TITLE: Dichlorvos; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Huntscha S, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3047

CH$NAME: Dichlorvos
CH$NAME: DDVP
CH$NAME: 2,2-bis(chloranyl)ethenyl dimethyl phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₄H₇Cl₂O₄P
CH$EXACT_MASS: 219.94590
CH$SMILES: O=P(O\C=C(/Cl)Cl)(OC)OC
CH$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
CH$LINK: COMPTOX DTXSID5020449

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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 7.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 220.9533
MS$FOCUSED_ION: PRECURSOR_M/Z 220.9532
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.9.6

PK$SPLASH: splash10-004i-0930000000-5337a3d357153a9b46f2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  76.9788 C2H2ClO+ 2 76.9789 -0.76
  78.9942 CH4O2P+ 2 78.9943 -1.17
  94.9449 C2HCl2+ 2 94.945 -0.86
  94.9891 CH4O3P+ 2 94.9893 -2.07
  96.9604 CH3ClOP+ 2 96.9605 -0.47
  108.9605 C2H3ClOP+ 2 108.9605 0.68
  109.0048 C2H6O3P+ 2 109.0049 -0.8
  112.9997 CH6O4P+ 2 112.9998 -0.81
  127.0154 C2H8O4P+ 2 127.0155 -0.41
  144.9815 C2H7ClO3P+ 2 144.9816 -0.72
  188.9272 C3H4Cl2O3P+ 1 188.927 1.26
  220.9531 C4H8Cl2O4P+ 1 220.9532 -0.44
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  76.9788 2194372.2 5
  78.9942 6865368.3 17
  94.9449 711230.9 1
  94.9891 982590.6 2
  96.9604 2092219.3 5
  108.9605 558266.9 1
  109.0048 10538853 26
  112.9997 1632635.8 4
  127.0154 395516642.7 999
  144.9815 33223650.7 83
  188.9272 560481.2 1
  220.9531 181475456.7 458
//