MassBank MassBank Search Contents Download

MassBank Record: PR100511

Pentachlorophenol; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-

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

ACCESSION: PR100511
RECORD_TITLE: Pentachlorophenol; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Pentachlorophenol
CH$NAME: PCP
CH$NAME: Chlorophen
CH$NAME: Permacide
CH$NAME: Fungifen
CH$COMPOUND_CLASS: Phenols
CH$FORMULA: C6HCl5O
CH$EXACT_MASS: 263.84700
CH$SMILES: Oc(c(Cl)1)c(Cl)c(Cl)c(Cl)c(Cl)1
CH$IUPAC: InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H
CH$LINK: CAS 87-86-5
CH$LINK: CHEMSPIDER 967
CH$LINK: KAPPAVIEW KPC00874
CH$LINK: KEGG C02575
CH$LINK: KNAPSACK C00007496
CH$LINK: PUBCHEM CID:992
CH$LINK: INCHIKEY IZUPBVBPLAPZRR-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID7021106

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 262.8392
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03di-0090000000-60df94932344c9ac45ca
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  262.8392 959.5 999
//

Imprint Feedback
system version 2.1.8
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
Responsible: Dr. Tobias Schulze