ACCESSION: MSBNK-Keio_Univ-KO001473
RECORD_TITLE: cis,cis-Muconic acid; LC-ESI-QQ; MS2; CE:20 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
CH$LINK: INCHIKEY TXXHDPDFNKHHGW-CCAGOZQPSA-N

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 20 V

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

PK$SPLASH: splash10-0a4i-9000000000-dfbcd30eacb1562a4b6e
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  52.900 321782.5 7
  59.100 43425786.0 999
  69.100 74257.5 2
  82.400 29703.0 1
  84.300 29703.0 1
  97.000 836634.5 19
  99.100 39604.0 1
  103.000 49505.0 1
  141.400 450495.5 10
//