ACCESSION: MSBNK-RIKEN_ReSpect-PS039402
RECORD_TITLE: 1,2-Benzenediol, o-Benzenediol, o-Diphenol, 1,2-dihydroxybenzen, Catechol, Pyrocatechinic acid, Brenzcatechin, Oxyphenic acid, o-Phenylenediol, Pyrocatechuic Acid, Phthalhydroquinone, Pyrocatechol; 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 EXTRASYNTHESE S.A, 970.
COMMENT: PRIMe compound in-house ID H0002
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$NAME: 1,2-Benzenediol
CH$NAME: o-Benzenediol
CH$NAME: o-Diphenol
CH$NAME: 1,2-dihydroxybenzen
CH$NAME: Catechol
CH$NAME: Pyrocatechinic acid
CH$NAME: Brenzcatechin
CH$NAME: Oxyphenic acid
CH$NAME: o-Phenylenediol
CH$NAME: Pyrocatechuic Acid
CH$NAME: Phthalhydroquinone
CH$NAME: Pyrocatechol
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Catechol
CH$FORMULA: C₆H₆O₂
CH$EXACT_MASS: 110.112
CH$SMILES: C1=CC=C(C(=C1)O)O
CH$IUPAC: InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H
CH$LINK: CAS 120-80-9
CH$LINK: KEGG C00090
CH$LINK: PUBCHEM CID:289
CH$LINK: INCHIKEY YCIMNLLNPGFGHC-UHFFFAOYSA-N

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

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 110.07

PK$SPLASH: splash10-014i-9000000000-b09e5115bad7f6a00494
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
68.0 4685.0 40
69.0 118166.0 999
//