MassBank Record: KO001185



 Itaconic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001185
RECORD_TITLE: Itaconic acid; LC-ESI-QQ; MS2; CE:30 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 I013

CH$NAME: Itaconate CH$NAME: Itaconic acid CH$NAME: Methylenesuccinic acid CH$COMPOUND_CLASS: N/A CH$FORMULA: C5H6O4 CH$EXACT_MASS: 130.02661 CH$SMILES: OC(=O)CC(=C)C(O)=O CH$IUPAC: InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9) CH$LINK: CAS 97-65-4 CH$LINK: CHEBI 30838 CH$LINK: KEGG C00490 CH$LINK: NIKKAJI J38.149G CH$LINK: PUBCHEM SID:3773
AC$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 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 129 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-000i-9000000000-464f41418a542f68cdb2 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 41.200 613862.0 382 45.200 34653.5 22 45.600 9901.0 6 58.800 14851.5 9 72.700 113861.5 71 78.700 29703.0 19 81.000 49505.0 31 83.300 69307.0 43 85.100 1603962.0 999 //