ACCESSION: MSBNK-Athens_Univ-AU260006
RECORD_TITLE: Dichlorvos; LC-ESI-QTOF; MS2; CE: Ramp 18.8-28.1 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2600

CH$NAME: Dichlorvos
CH$NAME: 2,2-dichloroethenyl dimethyl phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₄H₇Cl₂O₄P
CH$EXACT_MASS: 219.9459007
CH$SMILES: COP(=O)(OC)OC=C(Cl)Cl
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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 18.8-28.1 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.967 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 224.0916
MS$FOCUSED_ION: PRECURSOR_M/Z 220.9532
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-004i-4930000000-222f71b57466b8e7212a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  46.9678 OP+ 2 46.9681 -6.8
  48.9835 H2OP+ 2 48.9838 -5.84
  53.0386 C4H5+ 1 53.0386 1.15
  59.0487 C3H7O+ 1 59.0491 -7.13
  76.9787 CH2O2P+ 2 76.9787 0.63
  78.9944 CH4O2P+ 2 78.9943 0.49
  96.9606 C2H3Cl2+ 2 96.9606 -0.41
  97.0058 C2H6ClO2+ 2 97.0051 7.34
  113.0006 C2H6ClO3+ 2 113 5.18
  127.0145 C3H8ClO3+ 2 127.0156 -8.84
  128.0174 C2[13]CH8ClO3+ 1 128.0196 -17.01
  130.9651 CH5ClO3P+ 2 130.9659 -6.02
  144.9805 C2H7ClO3P+ 2 144.9816 -7.48
  146.9772 C2H7[37]ClO3P+ 1 146.9792 -13.39
  220.952 C4H8Cl2O4P+ 1 220.9532 -5.54
  221.9549 C3[13]CH8Cl2O4P+ 1 221.9571 -9.9
  222.9495 C4H8Cl[37]ClO4P+ 1 222.9508 -5.83
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  46.9678 384 6
  48.9835 576 9
  53.0386 1232 19
  59.0487 30692 481
  76.9787 636 9
  78.9944 5572 87
  96.9606 1232 19
  97.0058 408 6
  113.0006 1216 19
  127.0145 63636 999
  128.0174 1932 30
  130.9651 452 7
  144.9805 5248 82
  146.9772 1096 17
  220.952 15176 238
  221.9549 840 13
  222.9495 10188 159
//