ACCESSION: MSBNK-Eawag-EQ304102
RECORD_TITLE: Chlorfenvinphos; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3041

CH$NAME: Chlorfenvinphos
CH$NAME: 2,4-Dichloro-alpha-(chloromethylene)benzyl alcohol diethyl phosphate
CH$NAME: [(Z)-2-chloranyl-1-(2,4-dichlorophenyl)ethenyl] diethyl phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₄Cl₃O₄P
CH$EXACT_MASS: 357.96953
CH$SMILES: CCOP(=O)(OCC)O/C(=C\Cl)/C1=C(C=C(C=C1)Cl)Cl
CH$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/b12-8-
CH$LINK: CAS 470-90-6
CH$LINK: PUBCHEM CID:5377784
CH$LINK: INCHIKEY FSAVDKDHPDSCTO-WQLSENKSSA-N
CH$LINK: CHEMSPIDER 4526760

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 358.9778
MS$FOCUSED_ION: PRECURSOR_M/Z 358.9768
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.9.6

PK$SPLASH: splash10-0kdj-4940000000-e6da41dd8313f720f0ca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.9813 H3O3P+ 2 81.9814 -1.24
  98.9844 CH4ClO3+ 2 98.9843 0.02
  109.0051 C3H6ClO2+ 2 109.0051 0.43
  116.9949 H6O5P+ 1 116.9947 1.31
  127.0157 C3H8ClO3+ 2 127.0156 0.17
  145.0264 C2H10O5P+ 1 145.026 2.16
  155.047 C5H12ClO3+ 2 155.0469 0.2
  169.9686 C8H4Cl2+ 2 169.9685 1.02
  204.9377 C8H4Cl3+ 2 204.9373 1.95
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  81.9813 114170.7 1
  98.9844 81180519 927
  109.0051 939858.6 10
  116.9949 1545859.1 17
  127.0157 87400904.9 999
  145.0264 1071798.7 12
  155.047 52059817.6 595
  169.9686 9417237.1 107
  204.9377 80432527.4 919
//