ACCESSION: MSBNK-LCSB-LU037606
RECORD_TITLE: Chlorfenvinphos; LC-ESI-QFT; MS2; CE: 90; 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 9710
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9708
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 8982375
MS$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$SPLASH: splash10-00kb-8900000000-4c92e4b6980139ca9137
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
75.0228 C6H3+ 1 75.0229 -1.17
77.0021 C5HO+ 1 77.0022 -0.97
80.9736 H2O3P+ 2 80.9736 -0.32
84.9842 C4H2Cl+ 2 84.984 2.35
89.0386 C7H5+ 1 89.0386 0.21
98.0151 C8H2+ 1 98.0151 0.31
98.9841 H4O4P+ 2 98.9842 -0.3
108.9839 C6H2Cl+ 2 108.984 -0.4
109.0049 C2H6O3P+ 2 109.0049 -0.28
110.9632 C5ClO+ 2 110.9632 -0.1
112.9996 CH6O4P+ 2 112.9998 -1.94
116.9947 CH6ClO4+ 1 116.9949 -2
122.9995 C7H4Cl+ 2 122.9996 -0.53
124.0075 C7H5Cl+ 2 124.0074 0.37
131.0104 C2H8ClO4+ 1 131.0106 -1.41
132.9839 C8H2Cl+ 2 132.984 -0.14
133.9918 C8H3Cl+ 2 133.9918 -0.12
144.9606 C6H3Cl2+ 2 144.9606 -0.08
150.9943 C7H4O2P+ 4 150.9943 -0.2
152.0026 C8H5ClO+ 2 152.0023 1.87
158.9762 C6H5ClOP+ 4 158.9761 0.51
163.0057 CH14Cl3O2+ 4 163.0054 1.99
168.9606 C8H3Cl2+ 4 168.9606 -0.04
169.9684 C8H4Cl2+ 4 169.9685 -0.38
172.9667 C4H8Cl2OP+ 2 172.9684 -10.03
186.9715 C8H5Cl2O+ 4 186.9712 1.38
196.9668 Cl3H13O3P+ 3 196.9662 2.86
200.9866 C8H7ClO2P+ 4 200.9867 -0.18
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
75.0228 19696.5 5
77.0021 24243.5 6
80.9736 4901.6 1
84.9842 4728.9 1
89.0386 16868.9 4
98.0151 147743.3 38
98.9841 3817428.5 999
108.9839 33699.5 8
109.0049 6544 1
110.9632 177477.7 46
112.9996 6013.9 1
116.9947 78096.9 20
122.9995 72786.1 19
124.0075 11751.5 3
131.0104 75161.3 19
132.9839 228057.9 59
133.9918 96681.8 25
144.9606 13419.7 3
150.9943 11231.6 2
152.0026 7545.9 1
158.9762 8755.1 2
163.0057 70681.1 18
168.9606 81167.8 21
169.9684 3019419.8 790
172.9667 5961.9 1
186.9715 15320.8 4
196.9668 26169.5 6
200.9866 10824.6 2
//
