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MassBank Record: PS064607

cis,cis-Muconate, cis,cis-Muconic acid, cis,cis-Hexadienedioate, cis,cis-2,4-Hexadienedioic acid; LC-ESI-QQ; MS2

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

ACCESSION: PS064607
RECORD_TITLE: cis,cis-Muconate, cis,cis-Muconic acid, cis,cis-Hexadienedioate, cis,cis-2,4-Hexadienedioic acid; 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 Fluka, 15992.
COMMENT: PRIMe compound in-house ID S0033
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$NAME: cis,cis-Muconate
CH$NAME: cis,cis-Muconic acid
CH$NAME: cis,cis-Hexadienedioate
CH$NAME: cis,cis-2,4-Hexadienedioic acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Muconic acid
CH$FORMULA: C6H6O4
CH$EXACT_MASS: 142.11
CH$SMILES: C(=CC(=O)O)C=CC(=O)O
CH$IUPAC: InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)
CH$LINK: CAS 1119-72-8
CH$LINK: KEGG C02480
CH$LINK: PUBCHEM CID:5280518
CH$LINK: INCHIKEY TXXHDPDFNKHHGW-UHFFFAOYSA-N

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 10

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 141.05

PK$SPLASH: splash10-0005-9400000000-884a1300a0495b61d024
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  96.0 5118.0 71
  97.0 72090.0 999
  141.0 38251.0 530
//

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