ACCESSION: MSBNK-LCSB-LU049702
RECORD_TITLE: Z-Tetrachlorvinphos; LC-ESI-QFT; MS2; CE: 30; 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 9615
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9613
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 2659976.890625
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$SPLASH: splash10-004i-0930000000-e454390f750bf8951ad0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  112.9998 CH6O4P+ 2 112.9998 0.16
  127.0155 C2H8O4P+ 2 127.0155 -0.1
  145.0261 C3H10ClO4+ 1 145.0262 -0.6
  203.9296 C8H3Cl3+ 4 203.9295 0.43
  238.8984 C8H3Cl4+ 3 238.8983 0.2
  270.9239 C8H7Cl3O2P+ 2 270.9244 -1.78
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  112.9998 6772.5 3
  127.0155 2062053.2 999
  145.0261 2189.4 1
  203.9296 103958.6 50
  238.8984 622072.9 301
  270.9239 10910.2 5
//