ACCESSION: MSBNK-Keio_Univ-KO001472
RECORD_TITLE: cis,cis-Muconic acid; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-0006-2900000000-1ba3b45cf195a5a99f0c
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  53.200 49505.0 1
  59.000 26168343.0 270
  69.000 19802.0 1
  84.600 24752.5 1
  95.500 34653.5 1
  97.100 5376243.0 56
  99.400 74257.5 1
  103.000 316832.0 3
  112.800 14851.5 1
  123.300 460396.5 5
  141.100 96693166.0 999
//