ACCESSION: MSBNK-Eawag-EQ306603
RECORD_TITLE: 4-Chlorophenol; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-05r3-9200000000-a2b07eb09c8d6ed52d74
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0023 C3HO+ 1 53.0022 1.68
  53.0387 C4H5+ 1 53.0386 2.89
  55.0179 C3H3O+ 1 55.0178 1.62
  57.0336 C3H5O+ 1 57.0335 1.56
  58.0287 C2H4NO+ 1 58.0287 0
  61.0397 CH5N2O+ 1 61.0396 0.83
  65.0386 C5H5+ 1 65.0386 0.21
  69.0335 C4H5O+ 1 69.0335 -0.02
  73.0284 C3H5O2+ 1 73.0284 -0.63
  84.0444 C4H6NO+ 1 84.0444 0.47
  85.0285 C4H5O2+ 1 85.0284 0.64
  94.0413 C6H6O+ 1 94.0413 -0.49
  97.0284 C5H5O2+ 1 97.0284 0.25
  121.0395 C6H5N2O+ 1 121.0396 -1.56
  129.0103 C6H6ClO+ 1 129.0102 1.25
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  53.0023 606.3 76
  53.0387 1994.6 251
  55.0179 3864.1 487
  57.0336 3603.4 454
  58.0287 547.4 69
  61.0397 776 97
  65.0386 1076.6 135
  69.0335 7436.2 938
  73.0284 1112.4 140
  84.0444 2053.8 259
  85.0285 3619.1 456
  94.0413 5021.1 633
  97.0284 2563.2 323
  121.0395 437.6 55
  129.0103 7917.5 999
//