ACCESSION: MSBNK-Eawag-EQ306606
RECORD_TITLE: 4-Chlorophenol; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, 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$LINK: CHEMSPIDER 13875219
CH$LINK: COMPTOX DTXSID1021871

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
//