MassBank Record: UF400101



 Dichlorvos; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF400101
RECORD_TITLE: Dichlorvos; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4001

CH$NAME: Dichlorvos CH$NAME: 2,2-Dichloroethenyl dimethyl phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C4H7Cl2O4P CH$EXACT_MASS: 219.9459 CH$SMILES: COP(=O)(OC)OC=C(Cl)Cl CH$IUPAC: InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3 CH$LINK: CAS 62-73-7 CH$LINK: CHEBI 34690 CH$LINK: KEGG C14430 CH$LINK: PUBCHEM CID:3039 CH$LINK: INCHIKEY OEBRKCOSUFCWJD-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 2931
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$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 55 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 21.401 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 297.0553 MS$FOCUSED_ION: PRECURSOR_M/Z 220.9532 MS$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$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-004i-0900000000-cc2455ee44a59b12a9f4 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 76.979 C2H2ClO+ 2 76.9789 1.41 78.9942 CH4O2P+ 2 78.9943 -1.25 94.9891 CH4O3P+ 2 94.9893 -1.41 96.9603 CH3ClOP+ 2 96.9605 -1.15 97.0045 CH6O3P+ 1 97.0049 -3.7 109.0048 C2H6O3P+ 2 109.0049 -1.4 112.9997 CH6O4P+ 2 112.9998 -1.16 127.0153 C2H8O4P+ 2 127.0155 -1.26 130.966 CH5ClO3P+ 2 130.9659 0.18 144.9815 C2H7ClO3P+ 2 144.9816 -0.39 220.953 C4H8Cl2O4P+ 1 220.9532 -0.74 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 76.979 1627.8 2 78.9942 45367.8 64 94.9891 3289.7 4 96.9603 19690.2 27 97.0045 2975.2 4 109.0048 170992 242 112.9997 11274.6 16 127.0153 703199.4 999 130.966 2370.3 3 144.9815 16144.1 22 220.953 16796.6 23 //