ACCESSION: MSBNK-BAFG-CSL23111018388
RECORD_TITLE: Chlorfenvinfos; LC-ESI-QTOF; MS2; 100 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Chlorfenvinfos
CH$COMPOUND_CLASS: Insecticide
CH$FORMULA: C₁₂H₁₄Cl₃O₄P
CH$EXACT_MASS: 357.9695
CH$SMILES: CCOP(=O)(OCC)OC(=CCl)C1=C(C=C(C=C1)Cl)Cl
CH$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: INCHIKEY FSAVDKDHPDSCTO-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.629 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 358.9768
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-000t-9400000000-0851c4577e3e24073052
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  62.9608 16.2 137
  73.0044 1.3 11
  74.0129 13.2 111
  75.0204 5.4 45
  80.9715 99.2 840
  83.9739 2.9 24
  84.9811 2.4 20
  97.0051 4.4 37
  98.0129 117.3 993
  98.9835 27.7 234
  99.0203 117.9 999
  100.0285 3.5 29
  107.9739 15 127
  108.9821 15.3 129
  132.9817 17 144
  133.9893 23 194
  134.9971 45.2 382
  163.003 12.8 108
  169.9668 77.4 655
//