MassBank Record: EA027054



 Dichlorprop; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA027054
RECORD_TITLE: Dichlorprop; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M-H]-
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 270

CH$NAME: Dichlorprop CH$NAME: 2-(2,4-dichlorophenoxy)propanoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C9H8O3Cl2 CH$EXACT_MASS: 233.9845 CH$SMILES: CC(OC1=C(Cl)C=C(Cl)C=C1)C(O)=O CH$IUPAC: InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13) CH$LINK: CAS 120-36-5 CH$LINK: KEGG C11020 CH$LINK: PUBCHEM CID:8427 CH$LINK: INCHIKEY MZHCENGPTKEIGP-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 8120
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 7500 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 10.7 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 232.9778 MS$FOCUSED_ION: PRECURSOR_M/Z 232.9778 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$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-03di-0900000000-0d84de9a0092db340238 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 124.9794 C6H2ClO- 1 124.98 -4.21 160.9567 C6H3Cl2O- 1 160.9566 0.47 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 124.9794 21507.9 11 160.9567 1848437.1 999 //