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MassBank Record: MSBNK-Eawag-EA026761

2,4-D; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag-EA026761
RECORD_TITLE: 2,4-D; LC-ESI-ITFT; MS2; CE: 60%; 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 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$LINK: CHEMSPIDER 1441
CH$LINK: COMPTOX DTXSID0020442

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 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$SPLASH: splash10-03di-0900000000-1256ac189274e190c88c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  124.98 C6H2ClO- 1 124.98 0.03
  160.9568 C6H3Cl2O- 1 160.9566 0.78
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  124.98 73867.3 57
  160.9568 1285795.6 999
//

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