ACCESSION: MSBNK-Eawag-EQ306605
RECORD_TITLE: 4-Chlorophenol; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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
//