MassBank Record: KO000048

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cis-Aconitic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]-

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

ACCESSION: KO000048
RECORD_TITLE: cis-Aconitic 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 A030

CH$NAME: cis-Aconitate
CH$NAME: cis-Aconitic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H6O6
CH$EXACT_MASS: 174.01644
CH$SMILES: OC(=O)CC(C(O)=O)=C([H])C(O)=O
CH$IUPAC: InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-
CH$LINK: CAS 585-84-2
CH$LINK: CHEBI 32805
CH$LINK: COMPTOX DTXSID30883449
CH$LINK: INCHIKEY GTZCVFVGUGFEME-IWQZZHSRSA-N
CH$LINK: KEGG C00417
CH$LINK: NIKKAJI J37.488A
CH$LINK: PUBCHEM SID:3707

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$FOCUSED_ION: PRECURSOR_M/Z 173
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-9200000000-e90e540bcd0659005472
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  41.1 415842.0 6.0
  59.0 44554.5 1.0
  66.9 158416.0 2.0
  78.8 74257.5 1.0
  85.1 6.94902E7 999.0
  111.1 6287140.0 90.0
  129.0 1.05594E7 152.0
  131.2 49505.0 1.0
  173.3 658416.0 9.0
//