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MassBank Record: KO000430

Citraconic acid; LC-ESI-QQ; MS2; CE:10 V; [M-H]-

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

ACCESSION: KO000430
RECORD_TITLE: Citraconic 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 C036

CH$NAME: Citraconate
CH$NAME: 2-Methylmaleate
CH$NAME: Methylmaleic acid
CH$NAME: Citraconic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C5H6O4
CH$EXACT_MASS: 130.02661
CH$SMILES: OC(=O)C=C(C)C(O)=O
CH$IUPAC: InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-
CH$LINK: CAS 498-23-7
CH$LINK: CHEBI 30719
CH$LINK: KEGG C02226
CH$LINK: NIKKAJI J6.106I
CH$LINK: PUBCHEM SID:5291
CH$LINK: INCHIKEY HNEGQIOMVPPMNR-IHWYPQMZSA-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$FOCUSED_ION: PRECURSOR_M/Z 129
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-2900000000-98ab39de610d4d7e428d
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  34.600 14851.5 1
  44.800 19802.0 1
  72.900 9901.0 1
  79.700 54455.5 1
  82.800 108911.0 1
  85.100 99039703.0 275
  93.100 24752.5 1
  96.700 19802.0 1
  111.500 198020.0 1
  127.200 34653.5 1
  128.500 29455475.0 82
  129.000 359460755.5 999
//

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