ACCESSION: MSBNK-Eawag-EQ304703
RECORD_TITLE: Dichlorvos; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-004i-0900000000-65501644b18b2b26ba71
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  76.9788 C2H2ClO+ 2 76.9789 -0.5
  78.9943 CH4O2P+ 2 78.9943 -0.79
  94.9448 CHClOP+ 2 94.9448 0.36
  94.989 CH4O3P+ 2 94.9893 -2.28
  96.9604 CH3ClOP+ 2 96.9605 -0.78
  97.0049 CH6O3P+ 2 97.0049 -0.07
  108.9603 C2H3ClOP+ 2 108.9605 -1.06
  109.0049 C2H6O3P+ 2 109.0049 -0.25
  112.9997 CH6O4P+ 2 112.9998 -0.81
  127.0154 C2H8O4P+ 2 127.0155 -0.41
  130.9657 CH5ClO3P+ 2 130.9659 -1.64
  144.9815 C2H7ClO3P+ 2 144.9816 -0.86
  220.9531 C4H8Cl2O4P+ 1 220.9532 -0.53
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  76.9788 1826806.4 3
  78.9943 33326192.3 70
  94.9448 1561223 3
  94.989 871533 1
  96.9604 7237100.8 15
  97.0049 1823237 3
  108.9603 751377.5 1
  109.0049 9380860.1 19
  112.9997 6450383.1 13
  127.0154 471486735.1 999
  130.9657 830609.6 1
  144.9815 15480030.1 32
  220.9531 18557751.9 39
//