ACCESSION: MSBNK-Eawag-EQ306652
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 NEGATIVE
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$FOCUSED_ION: BASE_PEAK 126.9958
MS$FOCUSED_ION: PRECURSOR_M/Z 126.9956
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$SPLASH: splash10-004i-0900000000-edd6b8e255429561226b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0189 C6H3O- 1 91.0189 -0.42
  126.9956 C6H4ClO- 1 126.9956 0.11
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  91.0189 105052.3 14
  126.9956 7051295 999
//