MassBank Record: EA026764



 2,4-D; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA026764
RECORD_TITLE: 2,4-D; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [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 267

CH$NAME: 2,4-D CH$NAME: 2-(2,4-dichlorophenoxy)acetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C8H6Cl2O3 CH$EXACT_MASS: 219.9694 CH$SMILES: ClC1=C(OCC(O)=O)C=CC(Cl)=C1 CH$IUPAC: InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12) CH$LINK: CAS 94-75-7 CH$LINK: CHEBI 28854 CH$LINK: KEGG C03664 CH$LINK: PUBCHEM CID:1486 CH$LINK: INCHIKEY OVSKIKFHRZPJSS-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 1441
AC$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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 30000 AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.1 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 218.9622 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$SPLASH: splash10-03di-0900000000-c301b58f9c0c131183b2 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 160.9569 C6H3Cl2O- 1 160.9566 1.34 174.9721 C7H5Cl2O- 1 174.9723 -0.99 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 160.9569 4161305.8 999 174.9721 51374 12 //