MassBank Record: EQ306604



 4-Chlorophenol; 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: EQ306604
RECORD_TITLE: 4-Chlorophenol; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck BDepartment of Environmental Chemistry, Eawag, Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3066

CH$NAME: 4-Chlorophenol CH$NAME: 4-chloranylphenol CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H5ClO CH$EXACT_MASS: 128.00289 CH$SMILES: Oc1ccc(Cl)cc1 CH$IUPAC: InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H CH$LINK: CAS 106-48-9 CH$LINK: CHEBI 28078 CH$LINK: KEGG C02124 CH$LINK: PUBCHEM CID:4684 CH$LINK: INCHIKEY WXNZTHHGJRFXKQ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 13875219
AC$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 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$CHROMATOGRAPHY: RETENTION_TIME 7.3 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 116.9859 MS$FOCUSED_ION: PRECURSOR_M/Z 129.0102 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Spline MS$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$SPLASH: splash10-0690-9100000000-657bec677b116442fc42 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0023 C3HO+ 1 53.0022 1.49 53.0387 C4H5+ 1 53.0386 3.08 55.0179 C3H3O+ 1 55.0178 1.98 57.0336 C3H5O+ 1 57.0335 1.38 61.0397 CH5N2O+ 1 61.0396 0.34 65.0386 C5H5+ 1 65.0386 0.51 69.0335 C4H5O+ 1 69.0335 0.27 70.0289 C3H4NO+ 1 70.0287 2.43 73.0284 C3H5O2+ 1 73.0284 0.19 84.0444 C4H6NO+ 1 84.0444 -0.12 85.0284 C4H5O2+ 1 85.0284 0.4 94.0413 C6H6O+ 1 94.0413 0.04 97.0285 C5H5O2+ 1 97.0284 0.66 129.0103 C6H6ClO+ 1 129.0102 1.02 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 53.0023 1015 148 53.0387 2503.1 366 55.0179 4080.4 597 57.0336 2836.5 415 61.0397 541 79 65.0386 4513.9 660 69.0335 6826.2 999 70.0289 559.9 81 73.0284 908.1 132 84.0444 593 86 85.0284 3241.2 474 94.0413 5654.4 827 97.0285 1336.9 195 129.0103 6389.7 935 //