ACCESSION: MSBNK-Eawag-EQ357554
RECORD_TITLE: 2,3,4,6-Tetrachlorophenol; LC-ESI-QFT; MS2; CE: 60; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Stravs M, Schymanski E, Singer H, 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$LINK: PUBCHEM CID:6028
CH$LINK: INCHIKEY VGVRPFIJEJYOFN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5806
CH$LINK: COMPTOX DTXSID9021716

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
//