MassBank Record: EA027558



 Dicamba; LC-ESI-ITFT; MS2; CE: 15%; R=15000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA027558
RECORD_TITLE: Dicamba; LC-ESI-ITFT; MS2; CE: 15%; R=15000; [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 275

CH$NAME: Dicamba CH$NAME: 3,6-bis(chloranyl)-2-methoxy-benzoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C8H6Cl2O3 CH$EXACT_MASS: 219.9699 CH$SMILES: c1(c(c(ccc1Cl)Cl)OC)C(O)=O CH$IUPAC: InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12) CH$LINK: CAS 1918-00-9 CH$LINK: PUBCHEM CID:3030 CH$LINK: INCHIKEY IWEDIXLBFLAXBO-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 2922
AC$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 15 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$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$CHROMATOGRAPHY: RETENTION_TIME 7.1 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 174.972 MS$FOCUSED_ION: PRECURSOR_M/Z 218.9621 MS$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$SPLASH: splash10-00di-0900000000-ae422dccfd91dfc1861b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 174.9725 C7H5Cl2O- 1 174.9723 0.95 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 174.9725 2435.8 999 //