ACCESSION: MSBNK-Eawag-EQ00026755
RECORD_TITLE: 2,4-Dichlorophenoxyacetic acid; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M-H]-
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 267
CH$NAME: 2,4-Dichlorophenoxyacetic acid
CH$NAME: 2-(2,4-dichlorophenoxy)acetic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H6Cl2O3
CH$EXACT_MASS: 219.9693994
CH$SMILES: OC(=O)COC1=C(Cl)C=C(Cl)C=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: Q Exactive Plus
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$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 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240
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 8.113 min
MS$FOCUSED_ION: BASE_PEAK 218.9621
MS$FOCUSED_ION: PRECURSOR_M/Z 218.9621
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 150634605
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-03k9-0900000000-4dbd2983460bffaaf0ef
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  89.0033 C6HO- 1 89.0033 0.18
  124.98 C6H2ClO- 1 124.98 0.17
  160.9566 C6H3Cl2O- 1 160.9566 -0.02
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  89.0033 1729326.8 103
  124.98 10361253 621
  160.9566 16647218 999
//
