MassBank Record: EQ357555



 2,3,4,6-Tetrachlorophenol; LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ357555
RECORD_TITLE: 2,3,4,6-Tetrachlorophenol; LC-ESI-QFT; MS2; CE: 75; 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 75 (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-0390000000-fb2ca22269ec6915af29 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 164.9071 C5Cl3- 1 164.9071 0.2 192.9021 C6Cl3O- 1 192.902 0.56 228.8789 C6HCl4O- 1 228.8787 0.79 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 164.9071 4645.3 47 192.9021 30586.5 313 228.8789 97315.8 999 //