ACCESSION: MSBNK-RIKEN_ReSpect-PS009608
RECORD_TITLE: Pentachlorophenol, Permacide, Fungifen, PCP, Chlorophen; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound Aldrich, P2604.
COMMENT: PRIMe compound in-house ID 96
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: Pentachlorophenol
CH$NAME: Permacide
CH$NAME: Fungifen
CH$NAME: PCP
CH$NAME: Chlorophen
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Other
CH$FORMULA: C₆HCl₅O
CH$EXACT_MASS: 266.338
CH$SMILES: C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O
CH$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: KEGG C02575
CH$LINK: PUBCHEM CID:992
CH$LINK: INCHIKEY IZUPBVBPLAPZRR-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID7021106

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 263.01

PK$SPLASH: splash10-03di-0090000000-67d56b9f847621b27035
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
262.0 158459.0 999
263.0 140153.0 884
//