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MassBank Record: MSBNK-LCSB-LU104854

2-Chloro-4-phenylphenol; LC-ESI-QFT; MS2; CE: 60; R=17500; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-LCSB-LU104854
RECORD_TITLE: 2-Chloro-4-phenylphenol; LC-ESI-QFT; MS2; CE: 60; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1048
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5119
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5116
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 2-Chloro-4-phenylphenol
CH$NAME: 4-Hydroxy-2-chlorobiphenyl
CH$NAME: 3-chloro-4-phenylphenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H9ClO
CH$EXACT_MASS: 204.0342
CH$SMILES: OC1=CC(Cl)=C(C=C1)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C12H9ClO/c13-12-8-10(14)6-7-11(12)9-4-2-1-3-5-9/h1-8,14H
CH$LINK: CAS 92-04-6
CH$LINK: CHEBI 34268
CH$LINK: KEGG C14755
CH$LINK: PUBCHEM CID:79688
CH$LINK: INCHIKEY MXORDJXBRHNWBE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 71988

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.329 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 112.9857
MS$FOCUSED_ION: PRECURSOR_M/Z 203.0269
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3757585.495117
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 2.99.2

PK$SPLASH: splash10-0uxr-1980000000-5b9cd2bd54e0c6c14cfb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0033 C4HO- 1 65.0033 0.28
  139.0555 C11H7- 1 139.0553 1.35
  141.0347 C10H5O- 1 141.0346 1.11
  167.0503 C12H7O- 1 167.0502 0.51
  203.027 C12H8ClO- 1 203.0269 0.52
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  65.0033 15406 183
  139.0555 14385.4 171
  141.0347 10516.4 125
  167.0503 61174.9 729
  203.027 83734.4 999
//

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