MassBank Record: LU049705

Home Search Record Index Data Privacy Imprint

Z-Tetrachlorvinphos; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+

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

ACCESSION: LU049705
RECORD_TITLE: Z-Tetrachlorvinphos; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 497
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9564
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9561

CH$NAME: Z-Tetrachlorvinphos
CH$NAME: Tetrachlorvinphos
CH$NAME: [(Z)-2-chloro-1-(2,4,5-trichlorophenyl)ethenyl] dimethyl phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H9Cl4O4P
CH$EXACT_MASS: 363.8993
CH$SMILES: COP(=O)(OC)O\C(=C/Cl)C1=C(Cl)C=C(Cl)C(Cl)=C1
CH$IUPAC: InChI=1S/C10H9Cl4O4P/c1-16-19(15,17-2)18-10(5-11)6-3-8(13)9(14)4-7(6)12/h3-5H,1-2H3/b10-5-
CH$LINK: CAS 961-11-5
CH$LINK: CHEBI 35005
CH$LINK: KEGG C14513
CH$LINK: PUBCHEM CID:5284462
CH$LINK: INCHIKEY UBCKGWBNUIFUST-YHYXMXQVSA-N
CH$LINK: CHEMSPIDER 4447527

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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.351 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 364.9065
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2127030.5
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 2.99.2

PK$SPLASH: splash10-0ufr-0890000000-f1d3f2f9fcecde7bb30d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  64.9787 H2O2P+ 2 64.9787 -0.13
  78.9944 CH4O2P+ 2 78.9943 0.19
  86.9632 C3ClO+ 2 86.9632 -0.23
  110.9632 C5ClO+ 2 110.9632 0.11
  112.9999 CH6O4P+ 2 112.9998 0.36
  127.0155 C2H8O4P+ 2 127.0155 0.44
  131.9762 C8HCl+ 2 131.9761 0.3
  132.9839 C8H2Cl+ 2 132.984 -0.37
  141.0311 C3H10O4P+ 2 141.0311 0.18
  144.9609 C6H3Cl2+ 2 144.9606 1.71
  145.0262 C3H10ClO4+ 1 145.0262 -0.17
  166.9451 C8HCl2+ 4 166.945 0.68
  168.9606 C8H3Cl2+ 4 168.9606 -0.28
  184.9556 C8H3Cl2O+ 4 184.9555 0.28
  196.9667 C6H8Cl2OP+ 2 196.9684 -8.83
  202.922 C8H2Cl3+ 4 202.9217 1.53
  203.9296 C8H3Cl3+ 4 203.9295 0.8
  238.8983 C8H3Cl4+ 3 238.8983 -0.05
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  64.9787 3799.7 3
  78.9944 35174.3 35
  86.9632 3680.4 3
  110.9632 3594.6 3
  112.9999 156577.6 156
  127.0155 741971.4 741
  131.9762 12547.2 12
  132.9839 4155.4 4
  141.0311 6686.2 6
  144.9609 2449.5 2
  145.0262 3244.1 3
  166.9451 17543.4 17
  168.9606 10047 10
  184.9556 2548.5 2
  196.9667 2632.5 2
  202.922 10539.2 10
  203.9296 999325.2 999
  238.8983 3494.9 3
//