MassBank Record: KO001474



 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) \n

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: 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. 41.000 54455.5 2 52.900 44554.5 2 59.000 23673291.0 999 68.800 34653.5 1 96.900 39604.0 2 //