MassBank Record: LU090602

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2,5-Dichlorophenol; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+

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

ACCESSION: LU090602
RECORD_TITLE: 2,5-Dichlorophenol; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 906
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 13308
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 13303

CH$NAME: 2,5-Dichlorophenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C6H4Cl2O
CH$EXACT_MASS: 161.9639
CH$SMILES: OC1=CC(Cl)=CC=C1Cl
CH$IUPAC: InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H
CH$LINK: CAS 583-78-8
CH$LINK: CHEBI 27929
CH$LINK: KEGG C06602
CH$LINK: PUBCHEM CID:66
CH$LINK: INCHIKEY RANCECPPZPIPNO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 65

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 25.548 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 162.9712
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2017274.5
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 2.99.2

PK$SPLASH: splash10-001i-9200000000-66d64b992942d67a75e8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.9519 Cl2H2+ 1 71.9528 -13
  84.9597 CH3Cl2+ 1 84.9606 -10.87
  102.9704 CH5Cl2O+ 1 102.9712 -7.96
  131.9511 C5H2Cl2+ 1 131.9528 -12.56
  132.9609 C5H3Cl2+ 1 132.9606 1.9
  148.9558 C5H3Cl2O+ 1 148.9555 1.49
  150.9713 C5H5Cl2O+ 1 150.9712 1
  162.9735 C6H5Cl2O+ 1 162.9712 14.01
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  71.9519 2090.9 1
  84.9597 1468405 999
  102.9704 186215.7 126
  131.9511 3081.3 2
  132.9609 55898.3 38
  148.9558 59345.6 40
  150.9713 29265.5 19
  162.9735 87952.8 59
//