ACCESSION: MSBNK-Eawag-EQ306604
RECORD_TITLE: 4-Chlorophenol; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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
//