ACCESSION: MSBNK-LCSB-LU049706
RECORD_TITLE: Z-Tetrachlorvinphos; LC-ESI-QFT; MS2; CE: 90; 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 9523
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9519
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 2339452.71875
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$SPLASH: splash10-0udi-0490000000-043e12bdee36561a6903
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  64.9787 H2O2P+ 2 64.9787 -0.25
  78.9944 CH4O2P+ 2 78.9943 0.19
  86.9633 C3ClO+ 2 86.9632 0.65
  110.9634 C5ClO+ 2 110.9632 1.56
  112.9999 CH6O4P+ 2 112.9998 0.5
  131.9762 C8HCl+ 2 131.9761 0.88
  132.9841 C8H2Cl+ 2 132.984 1.01
  141.0309 C3H10O4P+ 2 141.0311 -1.45
  144.9607 C6H3Cl2+ 2 144.9606 0.55
  156.9608 C7H3Cl2+ 2 156.9606 1.32
  166.9452 C8HCl2+ 3 166.945 1.23
  168.9608 C8H3Cl2+ 3 168.9606 1.07
  184.9557 C8H3Cl2O+ 4 184.9555 0.69
  196.967 C6H8Cl2OP+ 2 196.9684 -7.36
  202.9216 C8H2Cl3+ 4 202.9217 -0.42
  203.9297 C8H3Cl3+ 4 203.9295 1.1
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  64.9787 7823.8 9
  78.9944 55223.5 66
  86.9633 10133.8 12
  110.9634 22264 26
  112.9999 174395.9 210
  131.9762 68888.1 83
  132.9841 31379.5 37
  141.0309 4082.3 4
  144.9607 8730.8 10
  156.9608 25746.2 31
  166.9452 35543.4 42
  168.9608 51662.4 62
  184.9557 6769.1 8
  196.967 18109.8 21
  202.9216 5877.8 7
  203.9297 825937.6 999
//