ACCESSION: MSBNK-Eawag-EQ306602
RECORD_TITLE: 4-Chlorophenol; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-05r0-9400000000-1debf82a3dd9a5d2c117
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0387 C4H5+ 1 53.0386 1.76
  55.0179 C3H3O+ 1 55.0178 1.07
  57.0335 C3H5O+ 1 57.0335 0.15
  61.0396 CH5N2O+ 1 61.0396 -0.31
  65.0386 C5H5+ 1 65.0386 0.82
  69.0335 C4H5O+ 1 69.0335 -0.6
  73.0283 C3H5O2+ 1 73.0284 -1.31
  85.0284 C4H5O2+ 1 85.0284 -0.19
  94.0413 C6H6O+ 1 94.0413 -0.49
  97.0284 C5H5O2+ 1 97.0284 0.25
  121.0396 C6H5N2O+ 1 121.0396 -0.41
  129.0103 C6H6ClO+ 1 129.0102 0.71
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  53.0387 676.1 59
  55.0179 4499.5 397
  57.0335 2028.6 179
  61.0396 587.6 51
  65.0386 838.7 74
  69.0335 6294.2 555
  73.0283 2015.2 177
  85.0284 3465.9 305
  94.0413 3356.1 296
  97.0284 2515.2 221
  121.0396 1139.1 100
  129.0103 11320 999
//