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MassBank Record: MSBNK-Eawag-EQ304705

Dichlorvos; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag-EQ304705
RECORD_TITLE: Dichlorvos; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-004i-4900000000-dccb667225335d52f6d1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.9763 C2HCl+ 1 59.9761 2.18
  62.9997 C2H4Cl+ 2 62.9996 0.73
  64.9787 H2O2P+ 2 64.9787 0.58
  72.984 C3H2Cl+ 2 72.984 0.9
  75.9711 C2HClO+ 2 75.971 0.21
  76.9788 C2H2ClO+ 2 76.9789 -0.76
  78.9943 CH4O2P+ 2 78.9943 -0.41
  80.9735 H2O3P+ 2 80.9736 -1.32
  81.01 CH6O2P+ 2 81.01 -0.52
  82.9449 CHCl2+ 2 82.945 -0.62
  94.9449 C2HCl2+ 2 94.945 -0.44
  94.9891 CH4O3P+ 2 94.9893 -1.13
  96.9604 CH3ClOP+ 2 96.9605 -0.57
  97.0049 CH6O3P+ 2 97.0049 -0.49
  98.9841 H4O4P+ 2 98.9842 -1.13
  109.0049 C2H6O3P+ 2 109.0049 0.21
  111.9476 CH2ClO2P+ 2 111.9475 0.4
  112.9998 CH6O4P+ 2 112.9998 -0.37
  127.0154 C2H8O4P+ 2 127.0155 -0.41
  130.9657 CH5ClO3P+ 2 130.9659 -1.49
  144.9817 C2H7ClO3P+ 2 144.9816 0.52
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  59.9763 2517233.3 16
  62.9997 682912.3 4
  64.9787 1002848 6
  72.984 284532.4 1
  75.9711 229837.8 1
  76.9788 1661356.6 10
  78.9943 62251844.5 403
  80.9735 252205.9 1
  81.01 187701.8 1
  82.9449 822748 5
  94.9449 4473131.1 29
  94.9891 832501.1 5
  96.9604 7735655.5 50
  97.0049 4428124.1 28
  98.9841 1510513.9 9
  109.0049 2786148.1 18
  111.9476 1144115.3 7
  112.9998 14340444.3 93
  127.0154 154030293 999
  130.9657 1070574.8 6
  144.9817 694157.8 4
//

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