MassBank Record: EQ306605



 4-Chlorophenol; 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: EQ306605
RECORD_TITLE: 4-Chlorophenol; LC-ESI-QFT; MS2; CE: 75; 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 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$CHROMATOGRAPHY: RETENTION_TIME 7.3 min AC$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$SPLASH: splash10-014l-9000000000-ad1f7056f8d05e405129 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0023 C3HO+ 1 53.0022 2.06 53.0387 C4H5+ 1 53.0386 2.14 55.0179 C3H3O+ 1 55.0178 1.62 56.013 C2H2NO+ 1 56.0131 -0.89 57.0335 C3H5O+ 1 57.0335 0.15 65.0386 C5H5+ 1 65.0386 0.98 69.0335 C4H5O+ 1 69.0335 0.13 70.0286 C3H4NO+ 1 70.0287 -2.14 73.0284 C3H5O2+ 1 73.0284 -0.22 85.0284 C4H5O2+ 1 85.0284 -0.66 94.0413 C6H6O+ 1 94.0413 -0.07 97.0283 C5H5O2+ 1 97.0284 -0.78 121.0399 C6H5N2O+ 1 121.0396 1.91 129.0103 C6H6ClO+ 1 129.0102 0.94 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 53.0023 2650.4 365 53.0387 1973.2 272 55.0179 3508.5 483 56.013 506 69 57.0335 2168.8 299 65.0386 4573.2 630 69.0335 7242 999 70.0286 641 88 73.0284 750.3 103 85.0284 1050.4 144 94.0413 6783.1 935 97.0283 677.7 93 121.0399 606.9 83 129.0103 2627 362 //