MassBank Record: MSBNK-BAFG-CSL23111018387
ACCESSION: MSBNK-BAFG-CSL23111018387
RECORD_TITLE: Chlorfenvinfos; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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: splash10-0002-9000000000-597b3e2bf9e6b171a046
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
46.9664 3.3 24
50.0133 2.6 18
51.0208 1.4 10
61.0048 6 43
62.0132 7.7 56
62.9611 25.1 183
73.0051 10.3 75
74.0128 39.4 287
75.0208 6.5 47
80.9715 13.9 101
83.9738 4.9 35
84.9804 2.5 18
97.0051 24.8 180
98.013 137 999
99.0204 24.3 177
107.9736 11.8 86
108.9816 4.2 30
//