ACCESSION: MSBNK-Eawag-EQ306601
RECORD_TITLE: 4-Chlorophenol; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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$SPLASH: splash10-004i-9600000000-ec3022a622bccb6ec3fb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0024 C3HO+ 1 53.0022 4.51
  53.0386 C4H5+ 1 53.0386 1.2
  55.0179 C3H3O+ 1 55.0178 1.8
  57.0335 C3H5O+ 1 57.0335 0.5
  58.0287 C2H4NO+ 1 58.0287 -0.86
  61.0396 CH5N2O+ 1 61.0396 0.01
  65.0385 C5H5+ 1 65.0386 -0.56
  84.0443 C4H6NO+ 1 84.0444 -0.6
  85.0283 C4H5O2+ 1 85.0284 -1.01
  94.0413 C6H6O+ 1 94.0413 -0.07
  97.0284 C5H5O2+ 1 97.0284 0.04
  121.0394 C6H5N2O+ 1 121.0396 -1.89
  129.0102 C6H6ClO+ 1 129.0102 0.4
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  53.0024 421.3 37
  53.0386 589.7 52
  55.0179 2683 237
  57.0335 2187.7 193
  58.0287 403.8 35
  61.0396 663.6 58
  65.0385 909.8 80
  84.0443 990.6 87
  85.0283 2932.4 259
  94.0413 1080.7 95
  97.0284 3730.8 329
  121.0394 620.2 54
  129.0102 11297.1 999
//