ACCESSION: MSBNK-CASMI_2016-SM847901
RECORD_TITLE: Chlorfenvinphos; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8479
CH$NAME: Chlorfenvinphos
CH$NAME: [(Z)-2-chloro-1-(2,4-dichlorophenyl)ethenyl] diethyl phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H14Cl3O4P
CH$EXACT_MASS: 357.96953
CH$SMILES: CCOP(=O)(OCC)O\C(=C/Cl)c1ccc(Cl)cc1Cl
CH$IUPAC: InChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3/b12-8-
CH$LINK: CAS
470-90-6
CH$LINK: PUBCHEM
CID:5377784
CH$LINK: INCHIKEY
FSAVDKDHPDSCTO-WQLSENKSSA-N
CH$LINK: CHEMSPIDER
4526760
AC$INSTRUMENT: Q Exactive Plus 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 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.636 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 358.9767
MS$FOCUSED_ION: PRECURSOR_M/Z 358.9768
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-052b-5921000000-ca673e01864845cb768e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
80.9737 CH2ClO2+ 2 80.9738 -0.85
98.9842 H4O4P+ 2 98.9842 -0.05
109.0048 C2H6O3P+ 2 109.0049 -0.63
116.9946 CH6ClO4+ 1 116.9949 -2.62
127.0155 C2H8O4P+ 2 127.0155 -0.03
131.0104 C2H8ClO4+ 1 131.0106 -1.17
155.0467 C4H12O4P+ 2 155.0468 -0.23
168.9606 C8H3Cl2+ 2 168.9606 -0.2
169.9684 C8H4Cl2+ 2 169.9685 -0.18
196.9667 Cl3H13O3P+ 1 196.9662 2.41
200.9863 C8H7ClO2P+ 2 200.9867 -2.08
204.9373 C8H4Cl3+ 2 204.9373 0.15
236.9634 C8H8Cl2O2P+ 2 236.9633 0.07
330.9455 C10H11Cl3O4P+ 1 330.9455 -0.02
358.9769 C12H15Cl3O4P+ 1 358.9768 0.23
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
80.9737 124576.8 2
98.9842 45337940 999
109.0048 347102.5 7
116.9946 156115.4 3
127.0155 20813464 458
131.0104 176542.1 3
155.0467 34428564 758
168.9606 361451.5 7
169.9684 17662026 389
196.9667 59373.4 1
200.9863 46979.4 1
204.9373 20570846 453
236.9634 59913.8 1
330.9455 1583408.6 34
358.9769 7408686.5 163
//
