ACCESSION: MSBNK-LCSB-LU037605
RECORD_TITLE: Chlorfenvinphos; LC-ESI-QFT; MS2; CE: 75; 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 9724
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9721
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 10582045.875
MS$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$SPLASH: splash10-00kb-9800000000-e9d298e31bd484ca0c3d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
64.9786 H2O2P+ 2 64.9787 -1.12
77.0021 C5HO+ 1 77.0022 -0.97
80.9735 H2O3P+ 2 80.9736 -1.45
86.9632 C3ClO+ 2 86.9632 0.35
89.0386 C7H5+ 1 89.0386 -0.13
98.0151 C8H2+ 1 98.0151 -0.23
98.9841 H4O4P+ 2 98.9842 -0.3
108.9839 C6H2Cl+ 2 108.984 -0.68
110.9632 C5ClO+ 2 110.9632 -0.1
116.9947 CH6ClO4+ 1 116.9949 -1.54
122.9995 C7H4Cl+ 2 122.9996 -0.59
127.0153 C2H8O4P+ 2 127.0155 -1.37
131.0103 C2H8ClO4+ 1 131.0106 -1.76
132.9839 C8H2Cl+ 2 132.984 -0.6
133.992 C8H3Cl+ 2 133.9918 1.36
144.9607 C6H3Cl2+ 2 144.9606 0.24
150.9944 C7H4O2P+ 4 150.9943 0.2
158.9764 C7H5Cl2+ 3 158.9763 0.55
163.0057 CH14Cl3O2+ 4 163.0054 1.61
168.9607 C8H3Cl2+ 4 168.9606 0.14
169.9684 C8H4Cl2+ 4 169.9685 -0.38
172.9667 C4H8Cl2OP+ 2 172.9684 -9.76
186.9715 C8H5Cl2O+ 4 186.9712 1.38
196.9668 Cl3H13O3P+ 3 196.9662 3.01
200.9866 C8H7ClO2P+ 4 200.9867 -0.11
204.9374 C8H4Cl3+ 3 204.9373 0.61
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
64.9786 5107.4 1
77.0021 7167.6 1
80.9735 6185.9 1
86.9632 18568.4 3
89.0386 5295.1 1
98.0151 27483.5 5
98.9841 5075675.5 999
108.9839 39665.8 7
110.9632 109789.5 21
116.9947 97805.6 19
122.9995 49666.2 9
127.0153 13394.5 2
131.0103 98487.1 19
132.9839 94564.2 18
133.992 21592.3 4
144.9607 15303.5 3
150.9944 16825.1 3
158.9764 17759.4 3
163.0057 14613.5 2
168.9607 138186.4 27
169.9684 3859956.5 759
172.9667 9372.7 1
186.9715 23036.7 4
196.9668 52359 10
200.9866 18938.5 3
204.9374 72601.5 14
//
