ACCESSION: MSBNK-RIKEN_ReSpect-PS063201
RECORD_TITLE: 1,4-Dioxy-benzol, 1,4-Cyclohexadienedione, Quinone, Chinone, 1,4-Dioxybenzene, p-Benzoquinone, 1,4-Benzoquinone; 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 Wako, 171-00242.
COMMENT: PRIMe compound in-house ID S0015
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$NAME: 1,4-Dioxy-benzol
CH$NAME: 1,4-Cyclohexadienedione
CH$NAME: Quinone
CH$NAME: Chinone
CH$NAME: 1,4-Dioxybenzene
CH$NAME: p-Benzoquinone
CH$NAME: 1,4-Benzoquinone
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Benzoquinone
CH$FORMULA: C₆H₄O₂
CH$EXACT_MASS: 108.096
CH$SMILES: C1=CC(=O)C=CC1=O
CH$IUPAC: InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H
CH$LINK: CAS 106-51-4
CH$LINK: KEGG C00472
CH$LINK: PUBCHEM CID:4650
CH$LINK: INCHIKEY AZQWKYJCGOJGHM-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 10

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 109.12

PK$SPLASH: splash10-0a4i-1900000000-ef24fced6ea7d4039aca
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  67.0 10902.0 129
  108.0 6699.0 79
  109.0 84336.0 999
//