MassBank Record: EQ357554


 2,3,4,6-Tetrachlorophenol; LC-ESI-QFT; MS2; CE: 60; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n 
ACCESSION: EQ357554
RECORD_TITLE: 2,3,4,6-Tetrachlorophenol; LC-ESI-QFT; MS2; CE: 60; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Stravs MDepartment of Environmental Chemistry, Eawag and Thomaidis N, University of Athens, Schymanski EDepartment of Environmental Chemistry, Eawag and Thomaidis N, University of Athens, Singer HDepartment of Environmental Chemistry, Eawag and Thomaidis N, University of Athens, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3575

CH$NAME: 2,3,4,6-Tetrachlorophenol
CH$NAME: 1-Hydroxy-2,3,4, 6-tetrachlorobenzene
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C6H2Cl4O
CH$EXACT_MASS: 229.88598
CH$SMILES: C1=C(C(=C(C(=C1Cl)Cl)Cl)O)Cl
CH$IUPAC: InChI=1S/C6H2Cl4O/c7-2-1-3(8)6(11)5(10)4(2)9/h1,11H
CH$LINK: CAS 58-90-2
CH$LINK: PUBCHEM 6028
CH$LINK: INCHIKEY VGVRPFIJEJYOFN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5806

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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 13.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 230.8755
MS$FOCUSED_ION: PRECURSOR_M/Z 228.8787
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 1.9.6

PK$SPLASH: splash10-004i-0090000000-8f94e6129ccbe86459d0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  164.9072 C5Cl3- 1 164.9071 0.57
  192.9021 C6Cl3O- 1 192.902 0.51
  228.8789 C6HCl4O- 1 228.8787 1.05
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  164.9072 1447.7 1
  192.9021 82357.2 83
  228.8789 980534.6 999
//