MassBank Record: KO001474

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cis,cis-Muconic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]-

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

ACCESSION: KO001474
RECORD_TITLE: cis,cis-Muconic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID M105

CH$NAME: cis,cis-Muconic acid
CH$NAME: cis,cis-Muconate
CH$NAME: cis,cis-2,4-Hexadienedioic acid
CH$NAME: cis,cis-Hexadienedioate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H6O4
CH$EXACT_MASS: 142.02661
CH$SMILES: OC(=O)C=CC=CC(O)=O
CH$IUPAC: InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/b3-1-,4-2-
CH$LINK: CAS 505-70-4
CH$LINK: CHEBI 16508
CH$LINK: INCHIKEY TXXHDPDFNKHHGW-CCAGOZQPSA-N
CH$LINK: KEGG C02480
CH$LINK: NIKKAJI J73.682A
CH$LINK: PUBCHEM SID:5495

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE: MS2
AC$MASS_SPECTROMETRY: ION_MODE: NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 141
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-9000000000-55d282ca59f262ec6571
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  41.0 54455.5 2.0
  52.9 44554.5 2.0
  59.0 2.36733E7 999.0
  68.8 34653.5 1.0
  96.9 39604.0 2.0
//