MassBank Record: KO000050



 cis-Aconitic acid; LC-ESI-QQ; MS2; CE:40 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000050
RECORD_TITLE: cis-Aconitic acid; LC-ESI-QQ; MS2; CE:40 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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 173 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-000l-9000000000-1e762d38e4e5cabfcb6b PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 39.000 54455.5 61 41.200 663367.0 740 44.700 9901.0 11 56.300 9901.0 11 58.600 19802.0 22 66.700 178218.0 199 79.300 128713.0 144 85.000 896040.5 999 111.100 94059.5 105 //