ACCESSION: MSBNK-LCSB-LU037602
RECORD_TITLE: Chlorfenvinphos; 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 376
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9748
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9744
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Chlorfenvinphos
CH$NAME: Clofenvinfos
CH$NAME: [2-chloro-1-(2,4-dichlorophenyl)ethenyl] diethyl phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₄Cl₃O₄P
CH$EXACT_MASS: 357.9695
CH$SMILES: CCOP(=O)(OCC)OC(=CCl)C1=C(Cl)C=C(Cl)C=C1
CH$IUPAC: InChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3
CH$LINK: CAS 470-90-6
CH$LINK: CHEBI 38598
CH$LINK: PUBCHEM CID:10107
CH$LINK: INCHIKEY FSAVDKDHPDSCTO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9703

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 18.582 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 358.9768
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9552028.5
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$SPLASH: splash10-0kdj-4930000000-69682135fecceb5f49c8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  80.9735 H2O3P+ 2 80.9736 -1.64
  98.9842 H4O4P+ 2 98.9842 0.09
  109.0049 C2H6O3P+ 2 109.0049 0.21
  116.9947 CH6ClO4+ 1 116.9949 -1.41
  127.0155 C2H8O4P+ 2 127.0155 0.07
  131.0104 C2H8ClO4+ 1 131.0106 -1.41
  145.0261 C3H10ClO4+ 1 145.0262 -0.81
  155.0468 C4H12O4P+ 2 155.0468 0
  159.0418 C4H12ClO4+ 2 159.0419 -0.4
  169.9685 C8H4Cl2+ 4 169.9685 -0.02
  204.9374 C8H4Cl3+ 3 204.9373 0.31
  236.9633 C8H8Cl2O2P+ 3 236.9633 -0.11
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  80.9735 4492.1 1
  98.9842 2199898.2 842
  109.0049 22424.3 8
  116.9947 36453.3 13
  127.0155 2609637.8 999
  131.0104 39463.2 15
  145.0261 6194.9 2
  155.0468 1500775.8 574
  159.0418 12346.9 4
  169.9685 168927.1 64
  204.9374 1928934 738
  236.9633 17074.2 6
//