MassBank Record: SM837851



 2,4-Dichlorophenoxyacetic acid; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure


ACCESSION: SM837851
RECORD_TITLE: 2,4-Dichlorophenoxyacetic acid; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 8378

CH$NAME: 2,4-Dichlorophenoxyacetic acid CH$NAME: 2-(2,4-dichlorophenoxy)acetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C8H6Cl2O3 CH$EXACT_MASS: 219.96940 CH$SMILES: OC(=O)COc1ccc(Cl)cc1Cl 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: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$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 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 10.262 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 218.9621 MS$FOCUSED_ION: PRECURSOR_M/Z 218.9621 MS$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$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-03di-0900000000-6e3b873d7e2075a6278c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 124.9795 C6H2ClO- 1 124.98 -3.73 160.9566 C6H3Cl2O- 1 160.9566 -0.31 218.9621 C8H5Cl2O3- 1 218.9621 -0.25 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 124.9795 1172732 32 160.9566 35765548 999 218.9621 381280.7 10 //