ACCESSION: MSBNK-Eawag-EQ304752
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 NEGATIVE
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 7.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 218.0312
MS$FOCUSED_ION: PRECURSOR_M/Z 218.9386
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$SPLASH: splash10-001i-0900000000-93c62701332435cee993
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  88.0088 C4H5Cl- 2 88.0085 2.77
  89.0244 C3H5O3- 1 89.0244 -0.53
  131.0136 C4H6NO2P- 1 131.0142 -4.68
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  88.0088 3876.5 18
  89.0244 17327.5 84
  131.0136 204003.9 999
//