ACCESSION: MSBNK-LCSB-LU049704
RECORD_TITLE: Z-Tetrachlorvinphos; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
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 9571
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9569
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 2221345.03125
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$SPLASH: splash10-0fb9-0970000000-678d0c81c27cd395e943
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  64.9788 H2O2P+ 2 64.9787 1.05
  78.9943 CH4O2P+ 2 78.9943 -0.87
  86.9634 C3ClO+ 2 86.9632 1.96
  112.9998 CH6O4P+ 2 112.9998 0.23
  127.0155 C2H8O4P+ 2 127.0155 0.38
  141.031 C3H10O4P+ 2 141.0311 -0.8
  145.0261 C3H10ClO4+ 1 145.0262 -0.49
  156.9608 C7H3Cl2+ 3 156.9606 0.93
  166.9451 C8HCl2+ 4 166.945 0.68
  184.9555 C8H3Cl2O+ 4 184.9555 -0.38
  202.9217 C8H2Cl3+ 4 202.9217 0.25
  203.9296 C8H3Cl3+ 4 203.9295 0.72
  238.8984 C8H3Cl4+ 3 238.8983 0.46
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  64.9788 2975.1 2
  78.9943 17224 12
  86.9634 2725.5 1
  112.9998 105131.7 76
  127.0155 1379559 999
  141.031 7514.2 5
  145.0261 2872.7 2
  156.9608 4685.5 3
  166.9451 3032.5 2
  184.9555 2852.8 2
  202.9217 13945.1 10
  203.9296 1139759.9 825
  238.8984 45223.4 32
//