ACCESSION: MSBNK-Eawag-EQ304706
RECORD_TITLE: Dichlorvos; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-004i-6900000000-8c14f2901d28ffb6e55a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.9763 C2HCl+ 1 59.9761 2.18
  62.9997 C2H4Cl+ 2 62.9996 1.52
  64.9787 H2O2P+ 2 64.9787 0.73
  72.9841 C3H2Cl+ 2 72.984 1.59
  75.971 C2HClO+ 2 75.971 -0.84
  76.9788 C2H2ClO+ 2 76.9789 -0.76
  78.9943 CH4O2P+ 2 78.9943 -0.41
  81.0099 CH6O2P+ 2 81.01 -0.65
  82.9449 CHCl2+ 2 82.945 -0.75
  94.9449 C2HCl2+ 2 94.945 -0.65
  94.9891 CH4O3P+ 2 94.9893 -1.76
  96.9604 CH3ClOP+ 2 96.9605 -0.37
  97.0049 CH6O3P+ 2 97.0049 -0.38
  98.9842 H4O4P+ 2 98.9842 0.08
  109.0049 C2H6O3P+ 2 109.0049 0.39
  111.9476 CH2ClO2P+ 2 111.9475 0.76
  112.9998 CH6O4P+ 2 112.9998 -0.46
  127.0154 C2H8O4P+ 2 127.0155 -0.57
  130.9658 CH5ClO3P+ 2 130.9659 -1.41
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  59.9763 5546093.1 72
  62.9997 235538.7 3
  64.9787 1378165.2 17
  72.9841 168208.6 2
  75.971 886046.5 11
  76.9788 2126125.8 27
  78.9943 48570525.2 631
  81.0099 296739 3
  82.9449 1098362.2 14
  94.9449 4673617.3 60
  94.9891 438142.1 5
  96.9604 5230086 67
  97.0049 3047224.5 39
  98.9842 1537271.5 19
  109.0049 835468.2 10
  111.9476 2090302 27
  112.9998 18189674 236
  127.0154 76855562.4 999
  130.9658 788970.5 10
//