ACCESSION: MSBNK-Eawag-EQ00021057
RECORD_TITLE: 2,4-Dichlorophenol; LC-ESI-QFT; MS2; CE: 120%; 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 210
CH$NAME: 2,4-Dichlorophenol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H4Cl2O
CH$EXACT_MASS: 161.9639201
CH$SMILES: OC1=C(Cl)C=C(Cl)C=C1
CH$IUPAC: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
CH$LINK: CAS 120-83-2
CH$LINK: CHEBI 16738
CH$LINK: KEGG C02625
CH$LINK: PUBCHEM CID:8449
CH$LINK: INCHIKEY HFZWRUODUSTPEG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8140
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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-180
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.466 min
MS$FOCUSED_ION: BASE_PEAK 160.9566
MS$FOCUSED_ION: PRECURSOR_M/Z 160.9566
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 12901266.91
MS$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$SPLASH: splash10-000i-9000000000-8333ad8612d5a442f4fb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.0084 C5H- 1 61.0084 0.15
  77.0033 C5HO- 1 77.0033 0.32
  89.0033 C6HO- 1 89.0033 0.26
  124.9799 C6H2ClO- 1 124.98 -0.56
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  61.0084 25324.1 168
  77.0033 14686 97
  89.0033 150380.7 999
  124.9799 15605.6 103
//
