ACCESSION: MSBNK-LCSB-LU037604
RECORD_TITLE: Chlorfenvinphos; LC-ESI-QFT; MS2; CE: 60; 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 9745
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 9118110.375
MS$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$SPLASH: splash10-00kb-9600000000-e05f507e6ba4e28d7530
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
86.9633 C3ClO+ 2 86.9632 0.44
98.9842 H4O4P+ 2 98.9842 -0.14
109.005 C2H6O3P+ 2 109.0049 0.42
116.9947 CH6ClO4+ 1 116.9949 -1.41
122.9997 C7H4Cl+ 2 122.9996 0.59
127.0155 C2H8O4P+ 2 127.0155 -0.11
131.0104 C2H8ClO4+ 1 131.0106 -1.41
132.984 C8H2Cl+ 2 132.984 0.2
144.9607 C6H3Cl2+ 2 144.9606 0.34
155.0466 C4H12O4P+ 2 155.0468 -1.18
158.9763 C7H5Cl2+ 4 158.9763 -0.03
168.9607 C8H3Cl2+ 4 168.9606 0.41
169.9684 C8H4Cl2+ 4 169.9685 -0.11
186.9712 C8H5Cl2O+ 4 186.9712 -0.18
196.9669 Cl3H13O3P+ 3 196.9662 3.32
200.9867 C8H7ClO2P+ 4 200.9867 0.2
204.9374 C8H4Cl3+ 3 204.9373 0.24
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
86.9633 7838.2 1
98.9842 5455284.5 999
109.005 22598.5 4
116.9947 80412 14
122.9997 9060.3 1
127.0155 156166.4 28
131.0104 76630.2 14
132.984 9833.7 1
144.9607 9379.5 1
155.0466 6050.8 1
158.9763 13798.3 2
168.9607 85281.6 15
169.9684 3338556.5 611
186.9712 15728.5 2
196.9669 34776.2 6
200.9867 18670.5 3
204.9374 477907.3 87
//
