MassBank Record: EQ306606



 4-Chlorophenol; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ306606
RECORD_TITLE: 4-Chlorophenol; LC-ESI-QFT; MS2; CE: 90; 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 90 (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$SPLASH: splash10-0gbc-9000000000-c791cec8d419b63d8d59 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0023 C3HO+ 1 53.0022 1.49 53.0387 C4H5+ 1 53.0386 2.14 55.0179 C3H3O+ 1 55.0178 1.43 56.0132 C2H2NO+ 1 56.0131 1.96 57.0336 C3H5O+ 1 57.0335 1.21 65.0386 C5H5+ 1 65.0386 -0.1 69.0334 C4H5O+ 1 69.0335 -0.89 70.0287 C3H4NO+ 1 70.0287 -0.57 73.0285 C3H5O2+ 1 73.0284 1.7 85.0285 C4H5O2+ 1 85.0284 0.99 94.0413 C6H6O+ 1 94.0413 -0.6 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 53.0023 5517.4 668 53.0387 2822.8 342 55.0179 4582.6 555 56.0132 673.1 81 57.0336 1082.9 131 65.0386 6798.1 824 69.0334 5739.4 695 70.0287 683.1 82 73.0285 474.9 57 85.0285 1798 217 94.0413 8241 999 //