ACCESSION: MSBNK-Athens_Univ-AU591102
RECORD_TITLE: Dichlorvos; GC-APCI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.11.21
AUTHORS: Dimitrios E. Damalas, Stefanos Kokolakis, Reza Aalizadeh, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 5911

CH$NAME: Dichlorvos
CH$NAME: 2,2-dichloroethenyl dimethyl phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₄H₇Cl₂O₄P
CH$EXACT_MASS: 219.9459
CH$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

AC$INSTRUMENT: Bruker 450 GC coupled to maXis Impact
AC$INSTRUMENT_TYPE: GC-APCI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: CARRIER_GAS Helium
AC$CHROMATOGRAPHY: COLUMN_NAME Rxi-5Sil MS column, 30m, 0.25mm i.d., 0.25µm film thickness (Restek)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE_GRADIENT 55 C at 0 min, 55 C at 3 min, 180 C at 11.33 min with 15 C/min, 280 C at 26.72 min with 6.5 C/min, 280 C at 31.72 min, 300 C at 33.72 min with 10 C/min, 300 C at 39 min
AC$CHROMATOGRAPHY: FLOW_RATE 1.5 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.798 min
AC$CHROMATOGRAPHY: TRANSFERLINE_TEMPERATURE 290 C
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 280 C

MS$FOCUSED_ION: BASE_PEAK 220.9504
MS$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 2.8.0

PK$SPLASH: splash10-004i-0900000000-fcb40f24195436feb053
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  75.9704 CHO2P+ 2 75.9709 -6.07
  78.9933 CH4O2P+ 2 78.9943 -12.69
  93.0109 C3H6ClO+ 2 93.0102 7.71
  109.0043 C2H6O3P+ 2 109.0049 -5.91
  113.0012 C2H6ClO3+ 2 113 10.85
  127.0148 C2H8O4P+ 2 127.0155 -4.92
  144.9788 C2H7ClO3P+ 2 144.9816 -18.87
  184.9728 C4H7ClO4P+ 1 184.9765 -20.25
  220.9502 C4H8Cl2O4P+ 1 220.9532 -13.67
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  75.9704 712 13
  78.9933 528 9
  93.0109 428 8
  109.0043 716 13
  113.0012 312 5
  127.0148 53224 999
  144.9788 11940 224
  184.9728 19760 370
  220.9502 7768 145
//