MassBank Record: EQ306603



 4-Chlorophenol; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ306603
RECORD_TITLE: 4-Chlorophenol; LC-ESI-QFT; MS2; CE: 45; 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 45 (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$SPLASH: splash10-05r3-9200000000-a2b07eb09c8d6ed52d74 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0023 C3HO+ 1 53.0022 1.68 53.0387 C4H5+ 1 53.0386 2.89 55.0179 C3H3O+ 1 55.0178 1.62 57.0336 C3H5O+ 1 57.0335 1.56 58.0287 C2H4NO+ 1 58.0287 0 61.0397 CH5N2O+ 1 61.0396 0.83 65.0386 C5H5+ 1 65.0386 0.21 69.0335 C4H5O+ 1 69.0335 -0.02 73.0284 C3H5O2+ 1 73.0284 -0.63 84.0444 C4H6NO+ 1 84.0444 0.47 85.0285 C4H5O2+ 1 85.0284 0.64 94.0413 C6H6O+ 1 94.0413 -0.49 97.0284 C5H5O2+ 1 97.0284 0.25 121.0395 C6H5N2O+ 1 121.0396 -1.56 129.0103 C6H6ClO+ 1 129.0102 1.25 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 53.0023 606.3 76 53.0387 1994.6 251 55.0179 3864.1 487 57.0336 3603.4 454 58.0287 547.4 69 61.0397 776 97 65.0386 1076.6 135 69.0335 7436.2 938 73.0284 1112.4 140 84.0444 2053.8 259 85.0285 3619.1 456 94.0413 5021.1 633 97.0284 2563.2 323 121.0395 437.6 55 129.0103 7917.5 999 //